data_r4lkfsf
# 
_audit.revision_id    1_0
_audit.creation_date  2013-12-18
_audit.update_record   'Initial release' 
# 
_cell.entry_id      4lkf 
_cell.length_a      95.4000 
_cell.length_b      95.4000 
_cell.length_c      107.3610 
_cell.angle_alpha   90.0000 
_cell.angle_beta    90.0000 
_cell.angle_gamma   90.0000 
# 
_diffrn.id                  1 
_diffrn.crystal_id          1 
_diffrn.ambient_temp        ? 
_diffrn.crystal_treatment   ? 
_diffrn.details             ? 
# 
_diffrn_radiation_wavelength.id           1 
_diffrn_radiation_wavelength.wavelength   1.00000 
# 
_diffrn_reflns.diffrn_id         1 
_diffrn_reflns.pdbx_d_res_high   1.640 
_diffrn_reflns.pdbx_d_res_low    46.783 
_diffrn_reflns.limit_h_max       57 
_diffrn_reflns.limit_h_min       1 
_diffrn_reflns.limit_k_max       40 
_diffrn_reflns.limit_k_min       0 
_diffrn_reflns.limit_l_max       63 
_diffrn_reflns.limit_l_min       0 
_diffrn_reflns.number            59601 
_diffrn_reflns.pdbx_number_obs   59601 
# 
_entry.id   4lkf 
# 
_exptl_crystal.id   1 
# 
_reflns_scale.group_code   1 
# 
_symmetry.entry_id               4lkf 
_symmetry.space_group_name_H-M   'P 43 2 2' 
_symmetry.Int_Tables_number      95 
# 
loop_
_symmetry_equiv.id 
_symmetry_equiv.pos_as_xyz 
1 'X,  Y,  Z'        
2 '-Y,  X,  Z+3/4'   
3 '-X,  -Y,  Z+1/2'  
4 'Y,  -X,  Z+1/4'   
5 'X,  -Y,  -Z+1/2'  
6 'Y,  X,  -Z+1/4'   
7 '-X,  Y,  -Z'      
8 '-Y,  -X,  -Z+3/4' 
# 
#
loop_
_refln.crystal_id
_refln.wavelength_id
_refln.scale_group_code
_refln.index_h
_refln.index_k
_refln.index_l
_refln.status
_refln.F_meas_au
_refln.F_meas_sigma_au
_refln.pdbx_F_plus
_refln.pdbx_F_plus_sigma
_refln.pdbx_F_minus
_refln.pdbx_F_minus_sigma
_refln.pdbx_anom_difference
_refln.pdbx_anom_difference_sigma
1 1 1    1    0    2 o   99.200   0.7272   99.200   0.7272   99.200   0.7272 0.000000 0.000000 
1 1 1    1    0    3 o   36.120   0.2768   36.120   0.2768   36.120   0.2768 0.000000 0.000000 
1 1 1    1    0    5 o   13.070   0.2076   13.070   0.2076   13.070   0.2076 0.000000 0.000000 
1 1 1    1    0    7 o   39.500   0.3133   39.500   0.3133   39.500   0.3133 0.000000 0.000000 
1 1 1    1    0    8 o   35.340   0.2902   35.340   0.2902   35.340   0.2902 0.000000 0.000000 
1 1 1    1    0   12 o  161.100   2.1580  161.100   2.1580  161.100   2.1580 0.000000 0.000000 
1 1 1    1    0   13 o   58.710   0.8118   58.710   0.8118   58.710   0.8118 0.000000 0.000000 
1 1 1    1    0   14 o   7.8420   0.9333   7.8420   0.9333   7.8420   0.9333 0.000000 0.000000 
1 1 1    1    0   15 o   68.290   0.9535   68.290   0.9535   68.290   0.9535 0.000000 0.000000 
1 1 1    1    1    2 o   80.510   0.5917   80.510   0.5917   80.510   0.5917 0.000000 0.000000 
1 1 1    1    1    3 o   33.620   0.2690   33.620   0.2690   33.620   0.2690 0.000000 0.000000 
1 1 1    1    1    5 o   2.9100   0.8396   2.9100   0.8396   2.9100   0.8396 0.000000 0.000000 
1 1 1    1    1    6 o   5.3090   0.6797   5.3090   0.6797   5.3090   0.6797 0.000000 0.000000 
1 1 1    1    1    7 o   42.200   0.3308   42.200   0.3308   42.200   0.3308 0.000000 0.000000 
1 1 1    1    1    8 o   75.560   0.5777   75.560   0.5777   75.560   0.5777 0.000000 0.000000 
1 1 1    1    1    9 o  102.100   0.9445  102.100   0.9445  102.100   0.9445 0.000000 0.000000 
1 1 1    1    1   10 o   8.2420   0.5481   8.2420   0.5481   8.2420   0.5481 0.000000 0.000000 
1 1 1    1    1   11 o   85.690   0.8084   85.690   0.8084   85.690   0.8084 0.000000 0.000000 
1 1 1    1    1   12 o  231.200   3.0370  231.200   3.0370  231.200   3.0370 0.000000 0.000000 
1 1 1    1    1   13 o   59.520   0.5816   59.520   0.5816   59.520   0.5816 0.000000 0.000000 
1 1 1    1    1   14 o   44.550   0.4467   44.550   0.4467   44.550   0.4467 0.000000 0.000000 
1 1 1    1    1   15 o   93.820   0.8873   93.820   0.8873   93.820   0.8873 0.000000 0.000000 
1 1 1    1    1   16 o  131.700   1.2470  131.700   1.2470  131.700   1.2470 0.000000 0.000000 
1 1 1    1    1   17 o   81.900   0.7886   81.900   0.7886   81.900   0.7886 0.000000 0.000000 
1 1 1    1    1   18 f   5.4140   1.1320   5.4140   1.1320   5.4140   1.1320 0.000000 0.000000 
1 1 1    1    1   19 o   41.580   0.6218   41.580   0.6218   41.580   0.6218 0.000000 0.000000 
1 1 1    1    1   20 o  115.800   1.5730  115.800   1.5730  115.800   1.5730 0.000000 0.000000 
1 1 1    1    1   21 o   18.690   0.6119   18.690   0.6119   18.690   0.6119 0.000000 0.000000 
1 1 1    1    1   22 o   50.540   0.7424   50.540   0.7424   50.540   0.7424 0.000000 0.000000 
1 1 1    2    0    1 f   24.990   0.1953   24.990   0.1953   24.990   0.1953 0.000000 0.000000 
1 1 1    2    0    2 o  100.200   0.7350  100.200   0.7350  100.200   0.7350 0.000000 0.000000 
1 1 1    2    0    3 o   45.870   0.3514   45.870   0.3514   45.870   0.3514 0.000000 0.000000 
1 1 1    2    0    4 o   36.710   0.3610   36.710   0.3610   36.710   0.3610 0.000000 0.000000 
1 1 1    2    0    5 f   39.970   0.3173   39.970   0.3173   39.970   0.3173 0.000000 0.000000 
1 1 1    2    0    7 o   24.440   0.2562   24.440   0.2562   24.440   0.2562 0.000000 0.000000 
1 1 1    2    0    8 o   34.620   0.2928   34.620   0.2928   34.620   0.2928 0.000000 0.000000 
1 1 1    2    0    9 o   63.450   0.4826   63.450   0.4826   63.450   0.4826 0.000000 0.000000 
1 1 1    2    0   11 o   33.550   0.3012   33.550   0.3012   33.550   0.3012 0.000000 0.000000 
1 1 1    2    0   13 o   22.280   0.3566   22.280   0.3566   22.280   0.3566 0.000000 0.000000 
1 1 1    2    0   14 o  219.800   2.0520  219.800   2.0520  219.800   2.0520 0.000000 0.000000 
1 1 1    2    0   15 o   67.730   0.6528   67.730   0.6528   67.730   0.6528 0.000000 0.000000 
1 1 1    2    0   16 o   22.940   0.3638   22.940   0.3638   22.940   0.3638 0.000000 0.000000 
1 1 1    2    0   17 o   4.5130   1.6790   4.5130   1.6790   4.5130   1.6790 0.000000 0.000000 
1 1 1    2    0   18 o  115.100   1.5310  115.100   1.5310  115.100   1.5310 0.000000 0.000000 
1 1 1    2    0   19 o  112.200   1.5020  112.200   1.5020  112.200   1.5020 0.000000 0.000000 
1 1 1    2    0   20 f   43.620   0.6522   43.620   0.6522   43.620   0.6522 0.000000 0.000000 
1 1 1    2    0   21 o   72.780   1.0060   72.780   1.0060   72.780   1.0060 0.000000 0.000000 
1 1 1    2    0   22 o   14.820   0.7639   14.820   0.7639   14.820   0.7639 0.000000 0.000000 
1 1 1    2    0   23 f  128.800   1.7900  128.800   1.7900  128.800   1.7900 0.000000 0.000000 
1 1 1    2    0   25 o   80.150   1.1150   80.150   1.1150   80.150   1.1150 0.000000 0.000000 
1 1 1    2    0   26 o  185.400   1.8210  185.400   1.8210  185.400   1.8210 0.000000 0.000000 
1 1 1    2    1    0 o   85.720   0.5465   85.720   0.5465   85.720   0.5465 0.000000 0.000000 
1 1 1    2    1    1 o   28.580   0.1507   28.890   0.2145   28.280   0.2119 0.6097000 0.3015000 
1 1 1    2    1    2 o  120.000   0.6213  118.500   0.8677  121.500   0.8894 -2.925000 1.243000 
1 1 1    2    1    3 o   30.840   0.1851   30.880   0.2621   30.800   0.2615 0.8637000E-01 0.3702000 
1 1 1    2    1    4 o  159.100   2.0160  ?   ?   159.100   2.0160      ?      ? 
1 1 1    2    1    5 o   9.9910   0.2617   9.7480   0.3788   10.230   0.3613 -0.4856000 0.5235000 
1 1 1    2    1    6 o   25.720   0.2226   26.920   0.3118   24.530   0.3178 2.390000 0.4452000 
1 1 1    2    1    7 o   35.510   0.2106   36.380   0.3018   34.650   0.2939 1.727000 0.4212000 
1 1 1    2    1    8 o  123.200   0.7181  120.200   1.0900  126.100   0.9346 -5.940000 1.436000 
1 1 1    2    1    9 o   73.230   0.3901   73.380   0.5524   73.080   0.5509 0.2960000 0.7802000 
1 1 1    2    1   10 o  114.800   0.6784  115.100   1.0530  114.400   0.8556 0.7051000 1.357000 
1 1 1    2    1   11 f   60.260   0.3689   61.100   0.5766   59.410   0.4603 1.694000 0.7378000 
1 1 1    2    1   13 o   46.290   0.2990   46.470   0.4634   46.100   0.3781 0.3736000 0.5981000 
1 1 1    2    1   14 o  163.000   1.2090  159.000   2.0510  167.000   1.2810 -8.088000 2.418000 
1 1 1    2    1   15 o   79.730   0.6457   79.940   1.0530   79.520   0.7476 0.4179000 1.291000 
1 1 1    2    1   16 o   88.800   0.7194   89.260   1.1740   88.350   0.8320 0.9080000 1.439000 
1 1 1    2    1   17 o   76.200   0.6258   76.940   1.0240   75.470   0.7201 1.473000 1.252000 
1 1 1    2    1   18 o   53.740   0.4594   52.870   0.7437   54.600   0.5397 -1.728000 0.9188000 
1 1 1    2    1   19 o  118.400   0.9639  118.600   1.5610  118.200   1.1320 0.3776000 1.928000 
1 1 1    2    1   20 o  122.900   0.8269  122.700   1.1480  123.000   1.1900 -0.2147000 1.654000 
1 1 1    2    1   21 o   44.960   0.3066   45.440   0.4784   44.480   0.3834 0.9591000 0.6131000 
1 1 1    2    1   22 o   35.980   0.3776   36.600   0.4368   35.360   0.6161 1.232000 0.7552000 
1 1 1    2    1   23 o  134.700   1.0980  135.300   1.2860  134.000   1.7800 1.344000 2.196000 
1 1 1    2    1   24 o   51.450   0.4583   51.840   0.5361   51.060   0.7436 0.7800000 0.9167000 
1 1 1    2    1   25 f   77.090   0.6505   77.920   0.7692   76.270   1.0490 1.653000 1.301000 
1 1 1    2    1   26 o   86.070   0.8439   86.390   1.2050   85.750   1.1820 0.6387000 1.688000 
1 1 1    2    1   27 o  107.800   1.0610  106.300   1.4940  109.200   1.5070 -2.923000 2.122000 
1 1 1    2    1   28 o   75.550   1.0820  ?   ?    75.550   1.0820      ?      ? 
1 1 1    2    2    1 o   3.9310   0.8593   3.9310   0.8593   3.9310   0.8593 0.000000 0.000000 
1 1 1    2    2    3 o   13.110   0.2999   13.110   0.2999   13.110   0.2999 0.000000 0.000000 
1 1 1    2    2    4 o   51.350   0.3435   51.350   0.3435   51.350   0.3435 0.000000 0.000000 
1 1 1    2    2    5 o   28.920   0.2778   28.920   0.2778   28.920   0.2778 0.000000 0.000000 
1 1 1    2    2    6 o   91.870   0.8332   91.870   0.8332   91.870   0.8332 0.000000 0.000000 
1 1 1    2    2    7 o   20.940   0.2801   20.940   0.2801   20.940   0.2801 0.000000 0.000000 
1 1 1    2    2    8 o   7.7880   0.5979   7.7880   0.5979   7.7880   0.5979 0.000000 0.000000 
1 1 1    2    2    9 o   15.460   0.3403   15.460   0.3403   15.460   0.3403 0.000000 0.000000 
1 1 1    2    2   10 o   58.030   0.4480   58.030   0.4480   58.030   0.4480 0.000000 0.000000 
1 1 1    2    2   11 o   12.470   0.4454   12.470   0.4454   12.470   0.4454 0.000000 0.000000 
1 1 1    2    2   12 o   80.160   0.6080   80.160   0.6080   80.160   0.6080 0.000000 0.000000 
1 1 1    2    2   13 o   49.360   0.3993   49.360   0.3993   49.360   0.3993 0.000000 0.000000 
1 1 1    2    2   14 o   54.780   0.4349   54.780   0.4349   54.780   0.4349 0.000000 0.000000 
1 1 1    2    2   15 o   36.090   0.3289   36.090   0.3289   36.090   0.3289 0.000000 0.000000 
1 1 1    2    2   16 o  165.300   1.0900  165.300   1.0900  165.300   1.0900 0.000000 0.000000 
1 1 1    2    2   17 o   55.510   0.4446   55.510   0.4446   55.510   0.4446 0.000000 0.000000 
1 1 1    2    2   18 o   80.750   0.7641   80.750   0.7641   80.750   0.7641 0.000000 0.000000 
1 1 1    2    2   19 o  117.200   0.8918  117.200   0.8918  117.200   0.8918 0.000000 0.000000 
1 1 1    2    2   21 o  135.100   1.2540  135.100   1.2540  135.100   1.2540 0.000000 0.000000 
1 1 1    2    2   22 o  270.000   2.5000  270.000   2.5000  270.000   2.5000 0.000000 0.000000 
1 1 1    2    2   23 o   19.300   0.5371   19.300   0.5371   19.300   0.5371 0.000000 0.000000 
1 1 1    2    2   24 o  106.800   1.0110  106.800   1.0110  106.800   1.0110 0.000000 0.000000 
1 1 1    2    2   25 o   18.090   0.5821   18.090   0.5821   18.090   0.5821 0.000000 0.000000 
1 1 1    2    2   26 o   90.430   0.8776   90.430   0.8776   90.430   0.8776 0.000000 0.000000 
1 1 1    2    2   27 o   78.160   1.0780   78.160   1.0780   78.160   1.0780 0.000000 0.000000 
1 1 1    2    2   28 o  180.300   2.4150  180.300   2.4150  180.300   2.4150 0.000000 0.000000 
1 1 1    2    2   29 o  122.700   1.6740  122.700   1.6740  122.700   1.6740 0.000000 0.000000 
1 1 1    2    2   30 o   27.080   0.8646   27.080   0.8646   27.080   0.8646 0.000000 0.000000 
1 1 1    2    2   31 o  131.200   1.8390  131.200   1.8390  131.200   1.8390 0.000000 0.000000 
1 1 1    3    0    0 o  104.300   0.9386  104.300   0.9386  104.300   0.9386 0.000000 0.000000 
1 1 1    3    0    1 o   26.600   0.2264   26.600   0.2264   26.600   0.2264 0.000000 0.000000 
1 1 1    3    0    2 o   89.440   0.5722   89.440   0.5722   89.440   0.5722 0.000000 0.000000 
1 1 1    3    0    3 o   21.600   0.2272   21.600   0.2272   21.600   0.2272 0.000000 0.000000 
1 1 1    3    0    5 o   46.230   0.3188   46.230   0.3188   46.230   0.3188 0.000000 0.000000 
1 1 1    3    0    6 o  167.900   1.0660  167.900   1.0660  167.900   1.0660 0.000000 0.000000 
1 1 1    3    0    7 f   8.5290   0.5167   8.5290   0.5167   8.5290   0.5167 0.000000 0.000000 
1 1 1    3    0    8 o   90.770   0.5849   90.770   0.5849   90.770   0.5849 0.000000 0.000000 
1 1 1    3    0    9 o   96.180   0.6199   96.180   0.6199   96.180   0.6199 0.000000 0.000000 
1 1 1    3    0   10 o  229.200   2.0630  229.200   2.0630  229.200   2.0630 0.000000 0.000000 
1 1 1    3    0   11 o   72.060   0.4739   72.060   0.4739   72.060   0.4739 0.000000 0.000000 
1 1 1    3    0   13 o   18.870   0.3510   18.870   0.3510   18.870   0.3510 0.000000 0.000000 
1 1 1    3    0   14 o  132.700   0.8583  132.700   0.8583  132.700   0.8583 0.000000 0.000000 
1 1 1    3    0   15 o   35.100   0.2867   35.100   0.2867   35.100   0.2867 0.000000 0.000000 
1 1 1    3    0   16 o   74.790   0.5762   74.790   0.5762   74.790   0.5762 0.000000 0.000000 
1 1 1    3    0   17 o   24.690   0.3319   24.690   0.3319   24.690   0.3319 0.000000 0.000000 
1 1 1    3    0   18 o   4.1790   1.4660   4.1790   1.4660   4.1790   1.4660 0.000000 0.000000 
1 1 1    3    0   19 o  111.200   1.0440  111.200   1.0440  111.200   1.0440 0.000000 0.000000 
1 1 1    3    0   20 o  119.500   1.1290  119.500   1.1290  119.500   1.1290 0.000000 0.000000 
1 1 1    3    0   21 o   32.360   0.4137   32.360   0.4137   32.360   0.4137 0.000000 0.000000 
1 1 1    3    0   22 o   61.030   0.8555   61.030   0.8555   61.030   0.8555 0.000000 0.000000 
1 1 1    3    0   23 o  102.800   1.3700  102.800   1.3700  102.800   1.3700 0.000000 0.000000 
1 1 1    3    0   24 o   49.730   0.7383   49.730   0.7383   49.730   0.7383 0.000000 0.000000 
1 1 1    3    0   25 o   23.130   0.7076   23.130   0.7076   23.130   0.7076 0.000000 0.000000 
1 1 1    3    0   26 o   54.230   0.8021   54.230   0.8021   54.230   0.8021 0.000000 0.000000 
1 1 1    3    0   27 o  168.200   2.2880  168.200   2.2880  168.200   2.2880 0.000000 0.000000 
1 1 1    3    0   28 o  119.700   1.6600  119.700   1.6600  119.700   1.6600 0.000000 0.000000 
1 1 1    3    0   29 o   24.940   0.8468   24.940   0.8468   24.940   0.8468 0.000000 0.000000 
1 1 1    3    0   30 o   88.360   0.8749   88.360   0.8749   88.360   0.8749 0.000000 0.000000 
1 1 1    3    0   31 o  202.500   1.9760  202.500   1.9760  202.500   1.9760 0.000000 0.000000 
1 1 1    3    1    1 o   20.980   0.1613   21.220   0.2299   20.740   0.2264 0.4752000 0.3227000 
1 1 1    3    1    2 o  132.700   0.5950  132.800   0.8423  132.600   0.8407 0.2312000 1.190000 
1 1 1    3    1    3 o   28.490   0.1696   28.610   0.2390   28.380   0.2407 0.2312000 0.3392000 
1 1 1    3    1    4 o  105.600   0.4762  105.400   0.6722  105.800   0.6747 -0.4361000 0.9524000 
1 1 1    3    1    5 f   22.780   0.1759   22.790   0.2502   22.770   0.2473 0.2756000E-01 0.3518000 
1 1 1    3    1    6 o  190.500   1.0480  191.500   1.7170  189.600   1.2020 1.960000 2.096000 
1 1 1    3    1    7 o   24.370   0.1815   24.770   0.2572   23.970   0.2562 0.7996000 0.3630000 
1 1 1    3    1    8 o  188.800   0.9172  189.700   1.3920  188.000   1.1950 1.631000 1.834000 
1 1 1    3    1    9 o   56.230   0.2683   56.200   0.3792   56.260   0.3796 -0.5508000E-01 0.5366000 
1 1 1    3    1   10 o  225.900   2.8760  ?   ?   225.900   2.8760      ?      ? 
1 1 1    3    1   11 o   28.120   0.2222   28.450   0.3125   27.780   0.3158 0.6691000 0.4443000 
1 1 1    3    1   12 o   88.420   0.4702   89.790   0.6739   87.050   0.6558 2.740000 0.9403000 
1 1 1    3    1   13 f   38.190   0.2435   37.890   0.3413   38.500   0.3474 -0.6032000 0.4870000 
1 1 1    3    1   14 o   69.020   0.3757   69.770   0.5364   68.270   0.5261 1.501000 0.7514000 
1 1 1    3    1   15 f   64.700   0.3975   64.780   0.6169   64.610   0.5015 0.1723000 0.7951000 
1 1 1    3    1   16 o   44.100   0.2959   44.310   0.4594   43.900   0.3729 0.4059000 0.5917000 
1 1 1    3    1   17 o   70.110   0.4317   70.350   0.6705   69.870   0.5440 0.4777000 0.8634000 
1 1 1    3    1   18 o   62.180   0.3892   61.220   0.5966   63.140   0.5000 -1.917000 0.7784000 
1 1 1    3    1   19 o  100.900   0.6180  101.900   0.9638   99.940   0.7739 1.920000 1.236000 
1 1 1    3    1   20 f   93.030   0.7517   92.370   1.2180   93.700   0.8808 -1.331000 1.503000 
1 1 1    3    1   21 o   56.880   0.4919   56.480   0.8034   57.270   0.5680 -0.7848000 0.9839000 
1 1 1    3    1   22 o  105.700   0.8593  106.200   1.4000  105.200   0.9967 0.9514000 1.719000 
1 1 1    3    1   23 o   92.590   0.7638   94.130   1.2530   91.050   0.8742 3.081000 1.528000 
1 1 1    3    1   24 o   48.890   0.3694   48.680   0.5284   49.090   0.5163 -0.4120000 0.7388000 
1 1 1    3    1   25 o   33.380   0.3961   33.450   0.4870   33.310   0.6248 0.1429000 0.7922000 
1 1 1    3    1   26 o   64.420   0.4555   65.620   0.6547   63.230   0.6335 2.389000 0.9110000 
1 1 1    3    1   27 o  219.300   1.4690  219.600   2.0610  219.100   2.0920 0.4835000 2.937000 
1 1 1    3    1   28 o   69.350   0.5971   68.450   0.6851   70.260   0.9781 -1.812000 1.194000 
1 1 1    3    1   29 o   43.040   0.4743   44.000   0.5536   42.080   0.7704 1.927000 0.9486000 
1 1 1    3    1   30 o   43.440   0.7896  ?   ?    43.440   0.7896      ?      ? 
1 1 1    3    1   31 o  153.800   2.0880  ?   ?   153.800   2.0880      ?      ? 
1 1 1    3    1   32 o   35.810   0.8283  ?   ?    35.810   0.8283      ?      ? 
1 1 1    3    1   33 o  136.600   1.9180  ?   ?   136.600   1.9180      ?      ? 
1 1 1    3    2    1 o   14.790   0.2022   14.970   0.2791   14.610   0.2926 0.3605000 0.4044000 
1 1 1    3    2    2 f  186.800   1.6720  ?   ?   186.800   1.6720      ?      ? 
1 1 1    3    2    3 o   19.230   0.1839   18.680   0.2573   19.780   0.2629 -1.094000 0.3679000 
1 1 1    3    2    4 o  175.800   0.8502  176.500   1.1180  175.200   1.2810 1.281000 1.700000 
1 1 1    3    2    5 o   38.520   0.1918   38.370   0.2547   38.670   0.2869 -0.3029000 0.3836000 
1 1 1    3    2    6 o  113.000   0.4832  114.200   0.6517  111.700   0.7136 2.470000 0.9664000 
1 1 1    3    2    7 o   42.950   0.2082   42.930   0.2773   42.980   0.3106 -0.4882000E-01 0.4164000 
1 1 1    3    2    8 o   16.980   0.3902   9.2400   0.7110   24.710   0.3219 -15.47000 0.7805000 
1 1 1    3    2    9 o   24.490   0.2318   24.780   0.3289   24.210   0.3266 0.5670000 0.4635000 
1 1 1    3    2   10 f   53.500   0.2601   54.050   0.3712   52.950   0.3645 1.099000 0.5202000 
1 1 1    3    2   11 o   21.720   0.2124   22.120   0.3002   21.330   0.3005 0.7934000 0.4247000 
1 1 1    3    2   13 o   30.940   0.2648   31.270   0.4096   30.620   0.3358 0.6467000 0.5297000 
1 1 1    3    2   14 o   99.790   0.5299   98.570   0.7403  101.000   0.7585 -2.433000 1.060000 
1 1 1    3    2   15 o   23.420   0.2415   23.030   0.3373   23.820   0.3456 -0.7928000 0.4829000 
1 1 1    3    2   16 o  115.000   0.6121  114.700   0.8641  115.300   0.8673 -0.6295000 1.224000 
1 1 1    3    2   17 o   35.940   0.2476   35.610   0.3516   36.270   0.3488 -0.6597000 0.4952000 
1 1 1    3    2   18 o  121.800   0.6537  120.900   0.9190  122.600   0.9299 -1.664000 1.307000 
1 1 1    3    2   19 o   55.370   0.3590   56.070   0.5637   54.680   0.4446 1.382000 0.7180000 
1 1 1    3    2   20 o  147.900   0.9607  147.700   1.3520  148.000   1.3650 -0.3015000 1.921000 
1 1 1    3    2   21 f  199.700   1.2970  199.400   1.8210  200.000   1.8470 -0.5779000 2.594000 
1 1 1    3    2   22 o  136.100   0.8910  136.600   1.2570  135.500   1.2630 1.037000 1.782000 
1 1 1    3    2   23 o  107.900   0.6497  107.900   1.0040  107.900   0.8251 0.3351000E-01 1.299000 
1 1 1    3    2   24 o  238.200   1.4190  237.900   2.1860  238.600   1.8110 -0.7554000 2.839000 
1 1 1    3    2   25 o   54.330   0.3659   54.160   0.5671   54.500   0.4624 -0.3371000 0.7318000 
1 1 1    3    2   26 o   64.560   0.4172   63.900   0.6399   65.220   0.5355 -1.324000 0.8344000 
1 1 1    3    2   27 o  236.900   1.5640  235.800   2.1920  237.900   2.2310 -2.036000 3.127000 
1 1 1    3    2   28 o  119.100   0.7993  119.500   1.1270  118.700   1.1330 0.7550000 1.599000 
1 1 1    3    2   29 o  112.700   0.9217  113.900   1.0870  111.500   1.4890 2.399000 1.843000 
1 1 1    3    2   30 o   34.920   0.8702  ?   ?    34.920   0.8702      ?      ? 
1 1 1    3    2   31 o  126.700   1.7030  ?   ?   126.700   1.7030      ?      ? 
1 1 1    3    2   32 o   44.290   0.5800   44.150   0.8243   44.420   0.8162 -0.2711000 1.160000 
1 1 1    3    2   33 o   98.050   0.9663   97.470   1.3670   98.620   1.3660 -1.147000 1.933000 
1 1 1    3    2   34 o   38.300   0.5802   38.530   0.8156   38.070   0.8254 0.4571000 1.160000 
1 1 1    3    2   35 o   13.560   1.7120  ?   ?    13.560   1.7120      ?      ? 
1 1 1    3    3    1 o   48.240   0.3390   48.240   0.3390   48.240   0.3390 0.000000 0.000000 
1 1 1    3    3    2 o   92.840   0.5962   92.840   0.5962   92.840   0.5962 0.000000 0.000000 
1 1 1    3    3    3 o   26.390   0.2667   26.390   0.2667   26.390   0.2667 0.000000 0.000000 
1 1 1    3    3    4 o  188.900   1.1960  188.900   1.1960  188.900   1.1960 0.000000 0.000000 
1 1 1    3    3    5 o   25.270   0.2869   25.270   0.2869   25.270   0.2869 0.000000 0.000000 
1 1 1    3    3    7 o   11.330   0.5841   11.330   0.5841   11.330   0.5841 0.000000 0.000000 
1 1 1    3    3    8 o  103.600   0.7691  103.600   0.7691  103.600   0.7691 0.000000 0.000000 
1 1 1    3    3    9 o   33.400   0.2876   33.400   0.2876   33.400   0.2876 0.000000 0.000000 
1 1 1    3    3   10 f   54.490   0.4361   54.490   0.4361   54.490   0.4361 0.000000 0.000000 
1 1 1    3    3   11 o   91.830   0.5953   91.830   0.5953   91.830   0.5953 0.000000 0.000000 
1 1 1    3    3   12 o  121.400   0.7799  121.400   0.7799  121.400   0.7799 0.000000 0.000000 
1 1 1    3    3   13 o   80.550   0.5290   80.550   0.5290   80.550   0.5290 0.000000 0.000000 
1 1 1    3    3   14 o   65.300   0.4400   65.300   0.4400   65.300   0.4400 0.000000 0.000000 
1 1 1    3    3   15 o   4.2880   1.3270   4.2880   1.3270   4.2880   1.3270 0.000000 0.000000 
1 1 1    3    3   16 o   22.990   0.3318   22.990   0.3318   22.990   0.3318 0.000000 0.000000 
1 1 1    3    3   17 o   3.8970   1.3480   3.8970   1.3480   3.8970   1.3480 0.000000 0.000000 
1 1 1    3    3   18 o   32.420   0.4453   32.420   0.4453   32.420   0.4453 0.000000 0.000000 
1 1 1    3    3   19 o   50.270   0.3301   50.270   0.3301   50.270   0.3301 0.000000 0.000000 
1 1 1    3    3   20 o  251.000   1.4580  251.000   1.4580  251.000   1.4580 0.000000 0.000000 
1 1 1    3    3   21 o  163.200   0.9566  163.200   0.9566  163.200   0.9566 0.000000 0.000000 
1 1 1    3    3   22 o   94.120   0.8796   94.120   0.8796   94.120   0.8796 0.000000 0.000000 
1 1 1    3    3   23 o  292.300   2.6620  292.300   2.6620  292.300   2.6620 0.000000 0.000000 
1 1 1    3    3   24 o   87.590   0.8305   87.590   0.8305   87.590   0.8305 0.000000 0.000000 
1 1 1    3    3   25 o   57.450   0.5942   57.450   0.5942   57.450   0.5942 0.000000 0.000000 
1 1 1    3    3   26 o   85.730   0.8164   85.730   0.8164   85.730   0.8164 0.000000 0.000000 
1 1 1    3    3   27 o  189.100   1.7450  189.100   1.7450  189.100   1.7450 0.000000 0.000000 
1 1 1    3    3   28 o   58.480   0.6108   58.480   0.6108   58.480   0.6108 0.000000 0.000000 
1 1 1    3    3   29 o  132.800   1.2450  132.800   1.2450  132.800   1.2450 0.000000 0.000000 
1 1 1    3    3   30 o   62.100   0.6631   62.100   0.6631   62.100   0.6631 0.000000 0.000000 
1 1 1    3    3   33 o   85.170   1.1840   85.170   1.1840   85.170   1.1840 0.000000 0.000000 
1 1 1    3    3   34 o   26.050   1.0200   26.050   1.0200   26.050   1.0200 0.000000 0.000000 
1 1 1    3    3   35 o   37.740   0.8564   37.740   0.8564   37.740   0.8564 0.000000 0.000000 
1 1 1    3    3   36 o   29.830   0.9559   29.830   0.9559   29.830   0.9559 0.000000 0.000000 
1 1 1    3    3   37 o   24.190   1.0590   24.190   1.0590   24.190   1.0590 0.000000 0.000000 
1 1 1    4    0    0 o  108.800   0.9825  108.800   0.9825  108.800   0.9825 0.000000 0.000000 
1 1 1    4    0    1 o   9.5830   0.4551   9.5830   0.4551   9.5830   0.4551 0.000000 0.000000 
1 1 1    4    0    2 o   9.8670   0.4549   9.8670   0.4549   9.8670   0.4549 0.000000 0.000000 
1 1 1    4    0    3 o   40.950   0.3004   40.950   0.3004   40.950   0.3004 0.000000 0.000000 
1 1 1    4    0    4 o  141.600   0.8992  141.600   0.8992  141.600   0.8992 0.000000 0.000000 
1 1 1    4    0    5 o   82.480   0.5339   82.480   0.5339   82.480   0.5339 0.000000 0.000000 
1 1 1    4    0    6 o  118.900   0.7588  118.900   0.7588  118.900   0.7588 0.000000 0.000000 
1 1 1    4    0    7 o   26.830   0.2835   26.830   0.2835   26.830   0.2835 0.000000 0.000000 
1 1 1    4    0    8 f   80.810   0.5265   80.810   0.5265   80.810   0.5265 0.000000 0.000000 
1 1 1    4    0    9 o  129.800   0.8293  129.800   0.8293  129.800   0.8293 0.000000 0.000000 
1 1 1    4    0   11 o  117.500   0.7546  117.500   0.7546  117.500   0.7546 0.000000 0.000000 
1 1 1    4    0   12 o  242.900   1.7850  242.900   1.7850  242.900   1.7850 0.000000 0.000000 
1 1 1    4    0   13 o   3.0860   1.2540   3.0860   1.2540   3.0860   1.2540 0.000000 0.000000 
1 1 1    4    0   14 o   79.130   0.5212   79.130   0.5212   79.130   0.5212 0.000000 0.000000 
1 1 1    4    0   15 o   37.540   0.3122   37.540   0.3122   37.540   0.3122 0.000000 0.000000 
1 1 1    4    0   16 o   13.340   0.4911   13.340   0.4911   13.340   0.4911 0.000000 0.000000 
1 1 1    4    0   17 o   65.890   0.4466   65.890   0.4466   65.890   0.4466 0.000000 0.000000 
1 1 1    4    0   18 o  104.600   0.6827  104.600   0.6827  104.600   0.6827 0.000000 0.000000 
1 1 1    4    0   19 o   74.680   0.5003   74.680   0.5003   74.680   0.5003 0.000000 0.000000 
1 1 1    4    0   20 o   5.7280   1.3340   5.7280   1.3340   5.7280   1.3340 0.000000 0.000000 
1 1 1    4    0   21 o   64.960   0.5190   64.960   0.5190   64.960   0.5190 0.000000 0.000000 
1 1 1    4    0   22 f  107.800   1.0090  107.800   1.0090  107.800   1.0090 0.000000 0.000000 
1 1 1    4    0   23 o   2.7350   1.3000   2.7350   1.3000   2.7350   1.3000 0.000000 0.000000 
1 1 1    4    0   24 o   26.270   0.4666   26.270   0.4666   26.270   0.4666 0.000000 0.000000 
1 1 1    4    0   25 o   42.780   0.4913   42.780   0.4913   42.780   0.4913 0.000000 0.000000 
1 1 1    4    0   26 o   23.170   0.8585   23.170   0.8585   23.170   0.8585 0.000000 0.000000 
1 1 1    4    0   27 o  130.400   1.7250  130.400   1.7250  130.400   1.7250 0.000000 0.000000 
1 1 1    4    0   28 o  144.900   1.9200  144.900   1.9200  144.900   1.9200 0.000000 0.000000 
1 1 1    4    0   29 o  155.700   2.0750  155.700   2.0750  155.700   2.0750 0.000000 0.000000 
1 1 1    4    0   30 o  120.800   1.6350  120.800   1.6350  120.800   1.6350 0.000000 0.000000 
1 1 1    4    0   31 o   14.840   1.7010   14.840   1.7010   14.840   1.7010 0.000000 0.000000 
1 1 1    4    0   32 o   39.660   0.8446   39.660   0.8446   39.660   0.8446 0.000000 0.000000 
1 1 1    4    0   33 o   73.170   0.7495   73.170   0.7495   73.170   0.7495 0.000000 0.000000 
1 1 1    4    0   34 o  138.600   1.3320  138.600   1.3320  138.600   1.3320 0.000000 0.000000 
1 1 1    4    0   35 o   85.640   0.8666   85.640   0.8666   85.640   0.8666 0.000000 0.000000 
1 1 1    4    0   36 f   41.470   0.5963   41.470   0.5963   41.470   0.5963 0.000000 0.000000 
1 1 1    4    1    0 o   56.530   0.3797   56.530   0.3797   56.530   0.3797 0.000000 0.000000 
1 1 1    4    1    1 o   14.080   0.2348   13.930   0.3302   14.230   0.3338 -0.2982000 0.4696000 
1 1 1    4    1    2 o   67.020   0.3112   66.820   0.4390   67.220   0.4411 -0.4010000 0.6223000 
1 1 1    4    1    3 o   16.580   0.2192   16.750   0.3111   16.410   0.3090 0.3420000 0.4385000 
1 1 1    4    1    4 o  113.900   0.5137  113.700   0.7251  114.100   0.7278 -0.4033000 1.027000 
1 1 1    4    1    5 f   52.960   0.2566   52.790   0.3617   53.130   0.3640 -0.3396000 0.5131000 
1 1 1    4    1    6 o  119.600   0.5397  120.100   0.7659  119.100   0.7605 0.9668000 1.079000 
1 1 1    4    1    7 o   55.630   0.2691   56.030   0.3832   55.240   0.3780 0.7835000 0.5383000 
1 1 1    4    1    8 o  192.800   0.9995  194.300   1.4240  191.300   1.4030 2.990000 1.999000 
1 1 1    4    1    9 o   82.860   0.3818   82.990   0.5405   82.740   0.5394 0.2500000 0.7636000 
1 1 1    4    1   10 o  124.900   0.5653  125.200   0.8011  124.700   0.7977 0.5133000 1.131000 
1 1 1    4    1   11 o   24.900   0.2163   24.920   0.3075   24.880   0.3043 0.3464000E-01 0.4326000 
1 1 1    4    1   12 o  124.900   0.5666  125.000   0.8017  124.800   0.8011 0.1703000 1.133000 
1 1 1    4    1   13 o   18.610   0.2455   18.730   0.3681   18.490   0.3251 0.2463000 0.4911000 
1 1 1    4    1   14 o   42.260   0.2307   42.320   0.3269   42.190   0.3257 0.1350000 0.4614000 
1 1 1    4    1   15 o   27.120   0.2376   27.270   0.3110   26.970   0.3594 0.2922000 0.4753000 
1 1 1    4    1   16 o  106.500   0.5282  106.600   0.6923  106.400   0.7978 0.2266000 1.056000 
1 1 1    4    1   17 o   74.410   0.3794   74.390   0.4966   74.440   0.5737 -0.4858000E-01 0.7588000 
1 1 1    4    1   18 o  105.600   0.5269  105.200   0.6865  106.000   0.7994 -0.7950000 1.054000 
1 1 1    4    1   19 o   55.630   0.3208   55.190   0.4516   56.070   0.4558 -0.8801000 0.6416000 
1 1 1    4    1   20 f   18.530   0.3644   19.580   0.4253   17.470   0.5918 2.112000 0.7288000 
1 1 1    4    1   21 o  105.800   0.5702  106.200   0.8073  105.500   0.8054 0.6697000 1.140000 
1 1 1    4    1   22 o  137.300   0.7379  138.900   1.0530  135.600   1.0340 3.382000 1.476000 
1 1 1    4    1   23 o   72.430   0.4533   71.520   0.6940   73.340   0.5834 -1.819000 0.9067000 
1 1 1    4    1   24 o   60.730   0.5331   60.930   0.8775   60.530   0.6057 0.4000000 1.066000 
1 1 1    4    1   25 o   81.870   0.6763   80.990   1.0950   82.750   0.7943 -1.766000 1.353000 
1 1 1    4    1   26 o  143.300   1.1560  143.400   1.8770  143.100   1.3490 0.3266000 2.312000 
1 1 1    4    1   27 o  166.900   1.3490  167.100   2.1840  166.800   1.5820 0.2855000 2.697000 
1 1 1    4    1   28 o  113.000   0.7620  111.300   1.0440  114.700   1.1110 -3.419000 1.524000 
1 1 1    4    1   29 o  117.400   0.9675  118.000   1.1120  116.800   1.5840 1.176000 1.935000 
1 1 1    4    1   30 o  116.500   0.7831  117.300   1.1120  115.600   1.1030 1.678000 1.566000 
1 1 1    4    1   32 o   77.600   1.0870  ?   ?    77.600   1.0870      ?      ? 
1 1 1    4    1   33 o  115.100   0.9580  113.800   1.1050  116.400   1.5650 -2.520000 1.916000 
1 1 1    4    1   34 o   61.330   0.5752   60.040   0.6653   62.620   0.9385 -2.578000 1.150000 
1 1 1    4    1   35 o   95.890   0.8215   95.840   0.9572   95.940   1.3350 -0.9997000E-01 1.643000 
1 1 1    4    1   36 o   68.920   0.7328  ?   ?    68.920   0.7328      ?      ? 
1 1 1    4    2    0 o   68.490   0.4511   68.490   0.4511   68.490   0.4511 0.000000 0.000000 
1 1 1    4    2    1 o   47.860   0.2380   48.250   0.3386   47.470   0.3344 0.7769000 0.4759000 
1 1 1    4    2    2 o  145.400   0.6526  145.000   0.9206  145.700   0.9252 -0.6989000 1.305000 
1 1 1    4    2    3 o   35.900   0.2007   36.300   0.2865   35.510   0.2813 0.7841000 0.4015000 
1 1 1    4    2    4 o  111.800   0.5052  112.400   0.7176  111.300   0.7112 1.024000 1.010000 
1 1 1    4    2    5 o   13.460   0.2862   13.740   0.3934   13.180   0.4159 0.5548000 0.5725000 
1 1 1    4    2    6 o  135.900   0.6119  135.400   0.8621  136.500   0.8687 -1.105000 1.224000 
1 1 1    4    2    7 o   43.730   0.2186   43.980   0.3256   43.480   0.2917 0.4938000 0.4372000 
1 1 1    4    2    8 o  199.600   0.9676  199.900   1.4650  199.300   1.2650 0.6121000 1.935000 
1 1 1    4    2    9 o   58.820   0.2837   58.540   0.4004   59.090   0.4020 -0.5481000 0.5673000 
1 1 1    4    2   10 o  198.900   0.8940  198.900   1.2640  198.900   1.2650 0.1324000E-01 1.788000 
1 1 1    4    2   11 o   34.480   0.2152   34.670   0.3060   34.300   0.3026 0.3739000 0.4304000 
1 1 1    4    2   12 o  213.000   0.9587  212.500   1.3530  213.500   1.3590 -0.9667000 1.917000 
1 1 1    4    2   13 o   41.200   0.2286   40.340   0.3207   42.050   0.3260 -1.707000 0.4573000 
1 1 1    4    2   14 o  102.400   0.4689  102.200   0.6624  102.500   0.6637 -0.2524000 0.9377000 
1 1 1    4    2   15 o   53.770   0.2690   53.710   0.3804   53.840   0.3804 -0.1279000 0.5379000 
1 1 1    4    2   16 o   95.770   0.4769   95.500   0.7190   96.040   0.6267 -0.5450000 0.9538000 
1 1 1    4    2   17 o   27.130   0.2877   27.000   0.4792   27.260   0.3186 -0.2543000 0.5755000 
1 1 1    4    2   18 o   91.780   0.5227   92.320   0.8562   91.230   0.5998 1.084000 1.045000 
1 1 1    4    2   19 f   17.260   0.3181   17.910   0.4694   16.620   0.4294 1.284000 0.6362000 
1 1 1    4    2   20 o  113.000   0.6055  111.800   0.8490  114.200   0.8636 -2.461000 1.211000 
1 1 1    4    2   21 o  191.600   1.0220  192.200   1.4520  191.100   1.4370 1.140000 2.043000 
1 1 1    4    2   22 o  137.700   0.7429  138.900   1.0640  136.400   1.0370 2.516000 1.486000 
1 1 1    4    2   23 o  175.600   0.9370  176.500   1.3190  174.600   1.3310 1.915000 1.874000 
1 1 1    4    2   24 o  249.400   1.4740  252.200   1.8830  246.600   2.2680 5.639000 2.948000 
1 1 1    4    2   25 o  178.700   1.0650  178.700   1.3420  178.800   1.6550 -0.6361000E-01 2.130000 
1 1 1    4    2   26 o   92.250   0.5661   92.040   0.7126   92.460   0.8798 -0.4177000 1.132000 
1 1 1    4    2   27 o  180.900   1.0790  181.800   1.6710  179.900   1.3640 1.862000 2.157000 
1 1 1    4    2   28 o   27.400   0.4109   28.230   0.5991   26.570   0.5626 1.651000 0.8219000 
1 1 1    4    2   29 o   72.040   0.4691   72.120   0.7268   71.960   0.5933 0.1619000 0.9382000 
1 1 1    4    2   30 o   35.500   0.3984   34.860   0.6372   36.140   0.4784 -1.280000 0.7968000 
1 1 1    4    2   32 o   18.870   1.4020  ?   ?    18.870   1.4020      ?      ? 
1 1 1    4    2   33 o   57.240   0.5577   56.520   0.6432   57.960   0.9113 -1.437000 1.115000 
1 1 1    4    2   34 o   29.360   0.6036   30.050   0.6676   28.680   1.0060 1.370000 1.207000 
1 1 1    4    2   35 o   60.510   0.5804   60.620   0.6708   60.390   0.9474 0.2305000 1.161000 
1 1 1    4    2   36 o   49.080   0.6221   48.040   0.8794   50.110   0.8802 -2.068000 1.244000 
1 1 1    4    2   37 o   29.380   0.6634   28.640   0.9317   30.120   0.9446 -1.480000 1.327000 
1 1 1    4    2   38 o   38.300   0.8533  ?   ?    38.300   0.8533      ?      ? 
1 1 1    4    3    0 o   64.660   0.4965   64.660   0.4965   64.660   0.4965 0.000000 0.000000 
1 1 1    4    3    1 o   13.530   0.2926   13.130   0.4296   13.940   0.3973 -0.8112000 0.5852000 
1 1 1    4    3    2 o  187.600   1.1880  185.700   1.6640  189.500   1.6970 -3.768000 2.377000 
1 1 1    4    3    3 o   9.8690   0.4075   9.7790   0.5845   9.9600   0.5680 -0.1812000 0.8151000 
1 1 1    4    3    4 o   74.010   0.3439   74.230   0.4885   73.780   0.4843 0.4540000 0.6879000 
1 1 1    4    3    5 o   78.340   0.3626   77.820   0.5102   78.870   0.5152 -1.055000 0.7251000 
1 1 1    4    3    6 o  213.300   1.5670  211.500   1.5470  215.100   2.7270 -3.633000 3.135000 
1 1 1    4    3    7 o   23.270   0.2427   23.470   0.3246   23.070   0.3608 0.3930000 0.4854000 
1 1 1    4    3    8 f  214.400   1.1770  214.600   1.9230  214.200   1.3580 0.3631000 2.355000 
1 1 1    4    3    9 o   98.270   0.4494   97.400   0.6309   99.130   0.6403 -1.735000 0.8989000 
1 1 1    4    3   10 o   67.560   0.3046   67.030   0.4040   68.080   0.4561 -1.046000 0.6093000 
1 1 1    4    3   11 o   46.470   0.2344   46.780   0.3179   46.160   0.3446 0.6237000 0.4689000 
1 1 1    4    3   12 o  175.900   0.7518  176.100   1.0040  175.700   1.1200 0.4491000 1.504000 
1 1 1    4    3   13 o   74.940   0.3524   75.080   0.5004   74.800   0.4964 0.2752000 0.7048000 
1 1 1    4    3   14 f   73.900   0.3485   74.510   0.4974   73.290   0.4883 1.218000 0.6970000 
1 1 1    4    3   15 f   71.640   0.3395   71.500   0.4798   71.780   0.4804 -0.2790000 0.6789000 
1 1 1    4    3   16 o   54.850   0.2766   55.290   0.3946   54.400   0.3878 0.8956000 0.5533000 
1 1 1    4    3   17 o   32.690   0.2457   32.290   0.3715   33.090   0.3218 -0.8053000 0.4915000 
1 1 1    4    3   18 o   68.190   0.3279   68.270   0.4648   68.100   0.4626 0.1771000 0.6558000 
1 1 1    4    3   19 o  118.700   0.5457  118.700   0.7711  118.800   0.7723 -0.9254000E-01 1.091000 
1 1 1    4    3   20 o  168.100   0.7682  169.000   1.0910  167.200   1.0820 1.728000 1.536000 
1 1 1    4    3   21 o   79.360   0.3776   79.470   0.5348   79.240   0.5332 0.2272000 0.7552000 
1 1 1    4    3   22 o  102.700   0.4798  102.500   0.6775  102.900   0.6796 -0.3633000 0.9596000 
1 1 1    4    3   23 o  252.600   1.1640  253.500   1.6500  251.700   1.6410 1.825000 2.327000 
1 1 1    4    3   24 o   93.500   0.4225   94.070   0.6346   92.930   0.5581 1.145000 0.8451000 
1 1 1    4    3   25 o  191.800   0.9503  191.300   1.4310  192.300   1.2510 -1.010000 1.901000 
1 1 1    4    3   26 o   48.960   0.3255   48.490   0.4605   49.430   0.4601 -0.9430000 0.6510000 
1 1 1    4    3   27 o   34.210   0.3917   37.150   0.5636   31.280   0.5441 5.871000 0.7833000 
1 1 1    4    3   28 o  102.200   0.6792  102.000   0.9583  102.400   0.9627 -0.3422000 1.358000 
1 1 1    4    3   29 o   54.530   0.6258  ?   ?    54.530   0.6258      ?      ? 
1 1 1    4    3   30 o   68.400   0.4999   67.610   0.7022   69.190   0.7116 -1.582000 0.9997000 
1 1 1    4    3   31 o  136.700   1.2770  136.700   1.2770  ?   ?       ?      ? 
1 1 1    4    3   32 o   66.420   0.4969   65.650   0.7006   67.190   0.7049 -1.539000 0.9939000 
1 1 1    4    3   33 o   44.850   0.4333   43.460   0.6158   46.240   0.6096 -2.780000 0.8665000 
1 1 1    4    3   34 o   45.800   0.4322   45.850   0.6173   45.750   0.6051 0.1007000 0.8644000 
1 1 1    4    3   35 o   76.610   0.6737   76.460   0.7792   76.760   1.0990 -0.2962000 1.347000 
1 1 1    4    3   36 o  108.900   0.9087  109.300   1.0670  108.500   1.4710 0.7822000 1.817000 
1 1 1    4    3   37 o  109.900   1.0620  109.800   1.5030  110.000   1.4990 -0.2275000 2.123000 
1 1 1    4    3   38 o   63.680   0.6942   63.370   0.9818   63.990   0.9817 -0.6203000 1.388000 
1 1 1    4    3   39 o   38.260   0.6218   35.960   0.8866   40.550   0.8722 -4.588000 1.244000 
1 1 1    4    3   40 o   11.920   2.0380  ?   ?    11.920   2.0380      ?      ? 
1 1 1    4    4    0 o  143.000   1.2870  143.000   1.2870  143.000   1.2870 0.000000 0.000000 
1 1 1    4    4    1 o   43.900   0.3334   43.900   0.3334   43.900   0.3334 0.000000 0.000000 
1 1 1    4    4    2 o   45.780   0.3411   45.780   0.3411   45.780   0.3411 0.000000 0.000000 
1 1 1    4    4    3 o   52.340   0.3729   52.340   0.3729   52.340   0.3729 0.000000 0.000000 
1 1 1    4    4    4 o  185.500   1.1760  185.500   1.1760  185.500   1.1760 0.000000 0.000000 
1 1 1    4    4    5 o   76.610   0.5062   76.610   0.5062   76.610   0.5062 0.000000 0.000000 
1 1 1    4    4    6 o   7.2990   0.9230   7.2990   0.9230   7.2990   0.9230 0.000000 0.000000 
1 1 1    4    4    7 o   14.060   0.5126   14.060   0.5126   14.060   0.5126 0.000000 0.000000 
1 1 1    4    4    8 o  206.100   1.5090  206.100   1.5090  206.100   1.5090 0.000000 0.000000 
1 1 1    4    4    9 o   19.440   0.4679   19.440   0.4679   19.440   0.4679 0.000000 0.000000 
1 1 1    4    4   10 o   60.980   0.4893   60.980   0.4893   60.980   0.4893 0.000000 0.000000 
1 1 1    4    4   11 o   37.830   0.3255   37.830   0.3255   37.830   0.3255 0.000000 0.000000 
1 1 1    4    4   12 o   53.200   0.3841   53.200   0.3841   53.200   0.3841 0.000000 0.000000 
1 1 1    4    4   13 o   6.1720   1.2480   6.1720   1.2480   6.1720   1.2480 0.000000 0.000000 
1 1 1    4    4   14 o  171.800   1.0970  171.800   1.0970  171.800   1.0970 0.000000 0.000000 
1 1 1    4    4   15 f  138.200   0.8871  138.200   0.8871  138.200   0.8871 0.000000 0.000000 
1 1 1    4    4   16 o   23.210   0.3867   23.210   0.3867   23.210   0.3867 0.000000 0.000000 
1 1 1    4    4   17 o   36.060   0.3801   36.060   0.3801   36.060   0.3801 0.000000 0.000000 
1 1 1    4    4   18 o   51.460   0.5429   51.460   0.5429   51.460   0.5429 0.000000 0.000000 
1 1 1    4    4   19 o  169.500   1.0890  169.500   1.0890  169.500   1.0890 0.000000 0.000000 
1 1 1    4    4   20 o   21.280   0.3952   21.280   0.3952   21.280   0.3952 0.000000 0.000000 
1 1 1    4    4   21 o   37.690   0.3529   37.690   0.3529   37.690   0.3529 0.000000 0.000000 
1 1 1    4    4   22 o   87.150   0.5202   87.150   0.5202   87.150   0.5202 0.000000 0.000000 
1 1 1    4    4   23 o  114.100   0.7482  114.100   0.7482  114.100   0.7482 0.000000 0.000000 
1 1 1    4    4   24 o  100.200   0.6664  100.200   0.6664  100.200   0.6664 0.000000 0.000000 
1 1 1    4    4   25 o  100.300   0.7763  100.300   0.7763  100.300   0.7763 0.000000 0.000000 
1 1 1    4    4   26 o   61.190   0.5219   61.190   0.5219   61.190   0.5219 0.000000 0.000000 
1 1 1    4    4   27 o  130.400   0.9880  130.400   0.9880  130.400   0.9880 0.000000 0.000000 
1 1 1    4    4   28 o   79.440   0.6349   79.440   0.6349   79.440   0.6349 0.000000 0.000000 
1 1 1    4    4   29 o  120.000   0.9192  120.000   0.9192  120.000   0.9192 0.000000 0.000000 
1 1 1    4    4   30 o   27.570   0.7841   27.570   0.7841   27.570   0.7841 0.000000 0.000000 
1 1 1    4    4   31 o  201.800   1.8540  201.800   1.8540  201.800   1.8540 0.000000 0.000000 
1 1 1    4    4   33 o   43.150   0.6390   43.150   0.6390   43.150   0.6390 0.000000 0.000000 
1 1 1    4    4   34 o   5.2030   2.2060   5.2030   2.2060   5.2030   2.2060 0.000000 0.000000 
1 1 1    4    4   35 o  102.000   0.9834  102.000   0.9834  102.000   0.9834 0.000000 0.000000 
1 1 1    4    4   36 o  109.300   1.0540  109.300   1.0540  109.300   1.0540 0.000000 0.000000 
1 1 1    4    4   37 o  105.500   1.0270  105.500   1.0270  105.500   1.0270 0.000000 0.000000 
1 1 1    4    4   38 o   7.0510   2.7250   7.0510   2.7250   7.0510   2.7250 0.000000 0.000000 
1 1 1    4    4   39 o   52.520   0.9042   52.520   0.9042   52.520   0.9042 0.000000 0.000000 
1 1 1    4    4   40 o   23.700   1.1830   23.700   1.1830   23.700   1.1830 0.000000 0.000000 
1 1 1    4    4   41 o   67.060   1.0260   67.060   1.0260   67.060   1.0260 0.000000 0.000000 
1 1 1    4    4   42 o   18.470   1.4590   18.470   1.4590   18.470   1.4590 0.000000 0.000000 
1 1 1    5    0    0 o  112.100   1.0140  112.100   1.0140  112.100   1.0140 0.000000 0.000000 
1 1 1    5    0    1 o   41.810   0.3146   41.810   0.3146   41.810   0.3146 0.000000 0.000000 
1 1 1    5    0    2 o   15.400   0.3898   15.400   0.3898   15.400   0.3898 0.000000 0.000000 
1 1 1    5    0    3 o   55.500   0.3826   55.500   0.3826   55.500   0.3826 0.000000 0.000000 
1 1 1    5    0    4 o  190.500   1.2070  190.500   1.2070  190.500   1.2070 0.000000 0.000000 
1 1 1    5    0    5 o   90.550   0.5863   90.550   0.5863   90.550   0.5863 0.000000 0.000000 
1 1 1    5    0    6 o   46.720   0.3427   46.720   0.3427   46.720   0.3427 0.000000 0.000000 
1 1 1    5    0    7 o   7.8410   0.8183   7.8410   0.8183   7.8410   0.8183 0.000000 0.000000 
1 1 1    5    0    8 o  230.400   2.9220  230.400   2.9220  230.400   2.9220 0.000000 0.000000 
1 1 1    5    0    9 o  127.100   0.8129  127.100   0.8129  127.100   0.8129 0.000000 0.000000 
1 1 1    5    0   10 o  121.200   0.7775  121.200   0.7775  121.200   0.7775 0.000000 0.000000 
1 1 1    5    0   11 o   87.160   0.5698   87.160   0.5698   87.160   0.5698 0.000000 0.000000 
1 1 1    5    0   12 o   77.510   0.5135   77.510   0.5135   77.510   0.5135 0.000000 0.000000 
1 1 1    5    0   13 o   7.1180   0.9988   7.1180   0.9988   7.1180   0.9988 0.000000 0.000000 
1 1 1    5    0   14 o  103.400   0.6702  103.400   0.6702  103.400   0.6702 0.000000 0.000000 
1 1 1    5    0   15 o   36.190   0.3313   36.190   0.3313   36.190   0.3313 0.000000 0.000000 
1 1 1    5    0   16 o   30.690   0.3844   30.690   0.3844   30.690   0.3844 0.000000 0.000000 
1 1 1    5    0   17 o  182.900   1.1710  182.900   1.1710  182.900   1.1710 0.000000 0.000000 
1 1 1    5    0   18 o   84.640   0.5599   84.640   0.5599   84.640   0.5599 0.000000 0.000000 
1 1 1    5    0   19 o   73.670   0.4975   73.670   0.4975   73.670   0.4975 0.000000 0.000000 
1 1 1    5    0   20 f  165.400   1.0660  165.400   1.0660  165.400   1.0660 0.000000 0.000000 
1 1 1    5    0   21 o  203.400   1.3100  203.400   1.3100  203.400   1.3100 0.000000 0.000000 
1 1 1    5    0   22 o   22.980   0.4632   22.980   0.4632   22.980   0.4632 0.000000 0.000000 
1 1 1    5    0   23 o   13.500   0.7422   13.500   0.7422   13.500   0.7422 0.000000 0.000000 
1 1 1    5    0   24 o  116.600   1.0850  116.600   1.0850  116.600   1.0850 0.000000 0.000000 
1 1 1    5    0   25 o   2.7350   1.3410   2.7350   1.3410   2.7350   1.3410 0.000000 0.000000 
1 1 1    5    0   26 o  284.900   2.6290  284.900   2.6290  284.900   2.6290 0.000000 0.000000 
1 1 1    5    0   27 o   4.2780   1.7860   4.2780   1.7860   4.2780   1.7860 0.000000 0.000000 
1 1 1    5    0   28 o   4.9450   1.9200   4.9450   1.9200   4.9450   1.9200 0.000000 0.000000 
1 1 1    5    0   30 o  108.100   1.4490  108.100   1.4490  108.100   1.4490 0.000000 0.000000 
1 1 1    5    0   31 o   47.370   0.8732   47.370   0.8732   47.370   0.8732 0.000000 0.000000 
1 1 1    5    0   32 o   75.280   1.0690   75.280   1.0690   75.280   1.0690 0.000000 0.000000 
1 1 1    5    0   33 o  119.300   1.6070  119.300   1.6070  119.300   1.6070 0.000000 0.000000 
1 1 1    5    0   34 o  103.900   1.4230  103.900   1.4230  103.900   1.4230 0.000000 0.000000 
1 1 1    5    0   35 o   88.870   0.8819   88.870   0.8819   88.870   0.8819 0.000000 0.000000 
1 1 1    5    0   36 o   34.070   0.5390   34.070   0.5390   34.070   0.5390 0.000000 0.000000 
1 1 1    5    0   37 o   91.220   0.9011   91.220   0.9011   91.220   0.9011 0.000000 0.000000 
1 1 1    5    0   38 o   81.210   0.8251   81.210   0.8251   81.210   0.8251 0.000000 0.000000 
1 1 1    5    0   39 f   22.730   0.7990   22.730   0.7990   22.730   0.7990 0.000000 0.000000 
1 1 1    5    1    0 o   44.920   0.3275   44.920   0.3275   44.920   0.3275 0.000000 0.000000 
1 1 1    5    1    1 o   7.5000   0.5204   8.1410   0.6575   6.8580   0.8069 1.283000 1.041000 
1 1 1    5    1    2 o  140.000   0.6297  140.100   0.8908  140.000   0.8902 0.6689000E-01 1.259000 
1 1 1    5    1    3 o   21.680   0.2240   21.850   0.3151   21.520   0.3183 0.3320000 0.4479000 
1 1 1    5    1    4 o  113.000   0.5116  114.100   0.7304  111.900   0.7166 2.190000 1.023000 
1 1 1    5    1    5 o   50.060   0.2528   49.840   0.3569   50.280   0.3582 -0.4362000 0.5057000 
1 1 1    5    1    6 o  124.100   0.5607  124.800   0.7972  123.400   0.7888 1.387000 1.121000 
1 1 1    5    1    7 o   33.660   0.2199   34.170   0.3104   33.150   0.3114 1.026000 0.4397000 
1 1 1    5    1    8 o  247.300   1.9220  246.200   2.2040  248.500   3.1480 -2.268000 3.843000 
1 1 1    5    1    9 o   50.870   0.2608   51.100   0.3696   50.650   0.3681 0.4457000 0.5216000 
1 1 1    5    1   10 o  181.800   0.8175  181.600   1.1540  182.100   1.1580 -0.4762000 1.635000 
1 1 1    5    1   11 o   47.560   0.2525   47.180   0.3541   47.950   0.3601 -0.7681000 0.5050000 
1 1 1    5    1   12 o  167.200   0.7537  166.400   1.0610  168.000   1.0710 -1.560000 1.507000 
1 1 1    5    1   13 o   26.170   0.2434   26.430   0.3387   25.900   0.3496 0.5324000 0.4867000 
1 1 1    5    1   14 o   76.960   0.3616   76.920   0.5113   77.010   0.5116 -0.8585000E-01 0.7232000 
1 1 1    5    1   15 o   39.760   0.2398   39.910   0.3382   39.620   0.3400 0.2846000 0.4796000 
1 1 1    5    1   16 o  186.400   0.8005  188.000   1.2020  184.800   1.0580 3.163000 1.601000 
1 1 1    5    1   17 o  133.500   0.5773  133.700   0.8609  133.400   0.7692 0.2717000 1.155000 
1 1 1    5    1   18 o   71.680   0.3422   70.720   0.4785   72.630   0.4895 -1.911000 0.6845000 
1 1 1    5    1   19 o   47.650   0.2587   47.050   0.3646   48.240   0.3672 -1.190000 0.5174000 
1 1 1    5    1   20 o  157.400   0.7189  157.800   1.0170  157.000   1.0160 0.7449000 1.438000 
1 1 1    5    1   21 o  218.300   0.9957  218.600   1.4060  218.100   1.4100 0.4834000 1.991000 
1 1 1    5    1   22 o   68.620   0.3872   70.140   0.5571   67.100   0.5380 3.043000 0.7744000 
1 1 1    5    1   23 o  137.700   0.7333  136.900   1.0290  138.500   1.0450 -1.624000 1.467000 
1 1 1    5    1   24 o   70.960   0.4008   71.490   0.5694   70.420   0.5642 1.074000 0.8015000 
1 1 1    5    1   25 o   42.990   0.3022   42.150   0.4213   43.840   0.4333 -1.691000 0.6044000 
1 1 1    5    1   26 o   74.640   0.4753   76.270   0.7469   73.010   0.5881 3.260000 0.9506000 
1 1 1    5    1   27 o   95.270   0.7828   95.700   1.2810   94.830   0.9003 0.8749000 1.566000 
1 1 1    5    1   28 o   64.440   0.9392   64.440   0.9392  ?   ?       ?      ? 
1 1 1    5    1   29 o  198.300   1.5880  198.700   2.5820  197.900   1.8500 0.8276000 3.177000 
1 1 1    5    1   30 o  204.800   1.6440  204.400   2.6600  205.200   1.9340 -0.8377000 3.289000 
1 1 1    5    1   31 o  121.200   1.1400  121.200   1.1400  ?   ?       ?      ? 
1 1 1    5    1   32 o   58.180   0.9172  ?   ?    58.180   0.9172      ?      ? 
1 1 1    5    1   33 o   88.010   0.7477   89.150   0.8745   86.880   1.2130 2.272000 1.495000 
1 1 1    5    1   34 o   30.710   0.7419   30.710   0.7419  ?   ?       ?      ? 
1 1 1    5    1   35 o  166.600   1.1160  168.000   1.5820  165.200   1.5750 2.744000 2.232000 
1 1 1    5    1   36 o   60.380   0.5823   58.930   0.6718   61.820   0.9514 -2.895000 1.165000 
1 1 1    5    1   37 o   80.800   0.7058   79.380   0.8111   82.210   1.1550 -2.831000 1.412000 
1 1 1    5    1   38 f   86.300   0.7105   86.300   0.7105  ?   ?       ?      ? 
1 1 1    5    1   39 o   38.940   0.6409  ?   ?    38.940   0.6409      ?      ? 
1 1 1    5    2    0 o  197.800   1.2520  197.800   1.2520  197.800   1.2520 0.000000 0.000000 
1 1 1    5    2    1 o   41.010   0.2217   40.740   0.3114   41.280   0.3157 -0.5482000 0.4434000 
1 1 1    5    2    2 o   68.360   0.3214   67.490   0.4499   69.230   0.4591 -1.743000 0.6428000 
1 1 1    5    2    3 o   16.240   0.2772   15.770   0.3936   16.720   0.3904 -0.9475000 0.5544000 
1 1 1    5    2    4 o   67.940   0.3199   69.660   0.4624   66.220   0.4421 3.441000 0.6397000 
1 1 1    5    2    5 o   65.420   0.3106   65.620   0.4404   65.210   0.4380 0.4125000 0.6211000 
1 1 1    5    2    6 o  235.300   2.1060  233.400   2.9530  237.200   3.0030 -3.782000 4.211000 
1 1 1    5    2    7 o   45.380   0.2430   45.260   0.3432   45.500   0.3440 -0.2443000 0.4859000 
1 1 1    5    2    8 o  231.500   1.1970  230.300   1.6850  232.700   1.7020 -2.305000 2.395000 
1 1 1    5    2    9 o  109.700   0.4991  109.200   0.7030  110.100   0.7087 -0.8909000 0.9983000 
1 1 1    5    2   10 f  111.200   0.5062  110.100   0.7090  112.300   0.7226 -2.180000 1.012000 
1 1 1    5    2   11 o   61.540   0.2848   61.720   0.4253   61.360   0.3790 0.3532000 0.5697000 
1 1 1    5    2   12 o  178.600   0.7625  177.600   1.1310  179.600   1.0230 -2.041000 1.525000 
1 1 1    5    2   13 o   55.400   0.2793   55.100   0.3933   55.690   0.3967 -0.5868000 0.5587000 
1 1 1    5    2   14 o   74.160   0.3505   74.090   0.4954   74.240   0.4960 -0.1530000 0.7010000 
1 1 1    5    2   15 o   62.640   0.3068   62.380   0.4330   62.890   0.4347 -0.5113000 0.6136000 
1 1 1    5    2   16 o  136.100   0.6187  136.200   0.8753  136.000   0.8745 0.1514000 1.237000 
1 1 1    5    2   17 o   46.330   0.2555   46.690   0.3652   45.970   0.3575 0.7162000 0.5111000 
1 1 1    5    2   18 o   94.800   0.4392   95.200   0.6237   94.400   0.6185 0.7952000 0.8784000 
1 1 1    5    2   19 o   36.540   0.3034   37.180   0.5033   35.910   0.3390 1.274000 0.6068000 
1 1 1    5    2   20 o  189.800   0.9325  190.000   1.4090  189.700   1.2220 0.3201000 1.865000 
1 1 1    5    2   21 o  201.700   0.9948  204.600   1.5210  198.900   1.2830 5.717000 1.990000 
1 1 1    5    2   22 o  121.600   0.6865  122.300   1.1220  121.000   0.7911 1.271000 1.373000 
1 1 1    5    2   23 o  202.000   1.0030  202.900   1.5220  201.100   1.3060 1.759000 2.005000 
1 1 1    5    2   24 o  219.400   1.0930  219.900   1.6580  218.800   1.4250 1.140000 2.186000 
1 1 1    5    2   25 o  124.500   0.6738  123.500   0.9503  125.400   0.9554 -1.909000 1.348000 
1 1 1    5    2   26 o  210.400   1.2500  211.500   1.9310  209.300   1.5870 2.177000 2.500000 
1 1 1    5    2   27 o   78.560   0.4451   79.000   0.6313   78.110   0.6276 0.8905000 0.8902000 
1 1 1    5    2   28 o   60.680   0.5284   60.680   0.5284  ?   ?       ?      ? 
1 1 1    5    2   29 o   82.950   0.5757   82.550   0.8141   83.350   0.8141 -0.8033000 1.151000 
1 1 1    5    2   30 o  111.200   0.7440  111.100   1.0480  111.200   1.0570 -0.9117000E-01 1.488000 
1 1 1    5    2   31 o   16.640   0.8980  ?   ?    16.640   0.8980      ?      ? 
1 1 1    5    2   32 o   47.490   0.4139   46.560   0.6587   48.430   0.5015 -1.874000 0.8279000 
1 1 1    5    2   33 o   93.440   0.5869   93.390   0.9047   93.490   0.7479 -0.1039000 1.174000 
1 1 1    5    2   34 o   42.540   0.6378   42.540   0.6378  ?   ?       ?      ? 
1 1 1    5    2   35 o  127.700   1.0390  128.400   1.2130  127.000   1.6870 1.327000 2.078000 
1 1 1    5    2   36 o   98.240   0.8246   97.520   0.9494   98.960   1.3480 -1.439000 1.649000 
1 1 1    5    2   37 o   53.870   0.5598   53.290   0.6478   54.450   0.9132 -1.168000 1.120000 
1 1 1    5    2   38 o   89.380   0.7651   89.380   0.8912   89.370   1.2440 0.1238000E-01 1.530000 
1 1 1    5    2   39 o   56.610   0.5642   55.240   0.6431   57.980   0.9273 -2.748000 1.128000 
1 1 1    5    2   40 o   22.310   0.8055   21.840   1.1220   22.790   1.1560 -0.9506000 1.611000 
1 1 1    5    2   41 o   34.310   0.9062  ?   ?    34.310   0.9062      ?      ? 
1 1 1    5    3    0 o   41.940   0.3778   41.940   0.3778   41.940   0.3778 0.000000 0.000000 
1 1 1    5    3    1 o   47.450   0.2441   47.480   0.3459   47.410   0.3444 0.7174000E-01 0.4881000 
1 1 1    5    3    2 o  143.700   0.6465  142.400   0.9066  144.900   0.9218 -2.507000 1.293000 
1 1 1    5    3    3 f   45.190   0.2407   45.260   0.3409   45.120   0.3399 0.1427000 0.4815000 
1 1 1    5    3    4 o   75.570   0.3344   74.800   0.4942   76.330   0.4505 -1.522000 0.6687000 
1 1 1    5    3    5 o   75.430   0.3524   74.850   0.4942   76.010   0.5025 -1.152000 0.7048000 
1 1 1    5    3    6 o   44.620   0.2795   43.340   0.3883   45.910   0.4022 -2.575000 0.5591000 
1 1 1    5    3    7 o   28.240   0.2306   27.780   0.3255   28.700   0.3267 -0.9179000 0.4612000 
1 1 1    5    3    8 o  229.000   1.3250  229.200   2.0540  228.700   1.6740 0.4775000 2.650000 
1 1 1    5    3    9 o   16.110   0.3349   15.760   0.4754   16.460   0.4719 -0.6981000 0.6699000 
1 1 1    5    3   10 o   87.280   0.4379   89.170   0.6729   85.400   0.5605 3.773000 0.8757000 
1 1 1    5    3   11 o   74.990   0.3538   74.990   0.5003   74.990   0.5005 -0.4807000E-03 0.7076000 
1 1 1    5    3   12 o  212.400   0.9543  212.700   1.3510  212.100   1.3480 0.6122000 1.909000 
1 1 1    5    3   13 o   50.230   0.2874   50.190   0.4364   50.280   0.3740 -0.9222000E-01 0.5748000 
1 1 1    5    3   14 o   90.370   0.4527   90.100   0.6833   90.650   0.5939 -0.5481000 0.9054000 
1 1 1    5    3   15 o   79.370   0.4041   79.470   0.6127   79.270   0.5270 0.2074000 0.8081000 
1 1 1    5    3   16 o  112.800   0.5587  113.900   0.8512  111.700   0.7237 2.173000 1.117000 
1 1 1    5    3   17 o   48.360   0.3255   48.160   0.5352   48.560   0.3705 -0.3931000 0.6509000 
1 1 1    5    3   18 o  102.500   0.5808  103.400   0.9536  101.600   0.6632 1.768000 1.162000 
1 1 1    5    3   19 o  152.500   0.8484  152.400   1.3840  152.600   0.9820 -0.1711000 1.697000 
1 1 1    5    3   20 o  146.000   0.6657  146.500   0.9444  145.400   0.9386 1.090000 1.331000 
1 1 1    5    3   21 o   7.7300   0.8052   7.9230   1.1160   7.5370   1.1610 0.3863000 1.610000 
1 1 1    5    3   22 o  158.600   0.7248  159.100   1.0280  158.000   1.0220 1.118000 1.450000 
1 1 1    5    3   23 o   98.220   0.4599   99.310   0.6574   97.130   0.6433 2.172000 0.9198000 
1 1 1    5    3   24 o  104.700   0.4906  105.900   0.7016  103.500   0.6860 2.394000 0.9812000 
1 1 1    5    3   25 o  176.700   0.8140  176.500   1.1500  176.800   1.1530 -0.2217000 1.628000 
1 1 1    5    3   26 o  158.100   0.7340  158.200   1.0390  158.100   1.0380 0.1579000 1.468000 
1 1 1    5    3   27 o  192.700   0.9589  192.000   1.4330  193.500   1.2740 -1.512000 1.918000 
1 1 1    5    3   28 o   56.010   0.4389  ?   ?    56.010   0.4389      ?      ? 
1 1 1    5    3   29 o   88.610   0.4956   87.970   0.6966   89.250   0.7052 -1.282000 0.9912000 
1 1 1    5    3   30 f   76.600   0.5450   75.670   0.7668   77.540   0.7746 -1.865000 1.090000 
1 1 1    5    3   31 o  120.600   0.8028  122.600   1.1550  118.700   1.1150 3.843000 1.606000 
1 1 1    5    3   32 o   64.660   0.4969   65.670   0.7121   63.660   0.6931 2.008000 0.9937000 
1 1 1    5    3   33 o   54.040   0.6476  ?   ?    54.040   0.6476      ?      ? 
1 1 1    5    3   34 o   60.900   0.4809   61.230   0.6850   60.570   0.6751 0.6648000 0.9617000 
1 1 1    5    3   35 o   52.940   0.4598   53.020   0.6519   52.870   0.6487 0.1477000 0.9196000 
1 1 1    5    3   36 o   85.480   0.6034   85.620   0.8507   85.340   0.8559 0.2872000 1.207000 
1 1 1    5    3   37 o  136.600   1.1100  137.900   1.3050  135.300   1.7960 2.599000 2.220000 
1 1 1    5    3   38 o   34.710   0.5794   34.190   0.6721   35.240   0.9440 -1.058000 1.159000 
1 1 1    5    3   39 o   48.270   0.5400   47.700   0.6214   48.850   0.8833 -1.152000 1.080000 
1 1 1    5    3   40 o   26.370   0.6597   26.660   0.7308   26.080   1.0980 0.5857000 1.319000 
1 1 1    5    3   41 o   42.560   0.6281   41.580   0.8908   43.530   0.8856 -1.950000 1.256000 
1 1 1    5    3   42 o   49.700   0.6389   48.380   0.8933   51.020   0.9136 -2.646000 1.278000 
1 1 1    5    3   43 f   34.690   0.8923  ?   ?    34.690   0.8923      ?      ? 
1 1 1    5    4    0 o   79.770   0.5261   79.770   0.5261   79.770   0.5261 0.000000 0.000000 
1 1 1    5    4    1 o   28.200   0.2382   28.600   0.3374   27.800   0.3364 0.7996000 0.4765000 
1 1 1    5    4    3 o   49.780   0.2816   50.010   0.3712   49.560   0.4237 0.4491000 0.5633000 
1 1 1    5    4    4 o   38.350   0.2543   37.550   0.3339   39.150   0.3838 -1.603000 0.5087000 
1 1 1    5    4    5 o   47.960   0.2571   48.280   0.3667   47.640   0.3605 0.6370000 0.5143000 
1 1 1    5    4    6 o  239.600   1.2390  238.400   1.7420  240.900   1.7610 -2.549000 2.477000 
1 1 1    5    4    7 o   32.930   0.2381   32.700   0.3459   33.160   0.3273 -0.4648000 0.4762000 
1 1 1    5    4    8 o  206.500   0.9262  206.200   1.3080  206.900   1.3120 -0.6981000 1.852000 
1 1 1    5    4    9 o   90.800   0.4204   91.560   0.5999   90.050   0.5889 1.505000 0.8407000 
1 1 1    5    4   10 o   83.630   0.3910   82.740   0.5486   84.520   0.5573 -1.776000 0.7820000 
1 1 1    5    4   11 f   41.090   0.2508   41.490   0.3628   40.690   0.3464 0.7996000 0.5016000 
1 1 1    5    4   12 o   94.030   0.4123   94.180   0.5518   93.880   0.6128 0.2986000 0.8247000 
1 1 1    5    4   13 o   47.400   0.2637   46.770   0.3735   48.030   0.3724 -1.259000 0.5274000 
1 1 1    5    4   14 o  144.100   0.6526  144.600   0.9261  143.600   0.9198 0.9537000 1.305000 
1 1 1    5    4   15 o  143.600   0.6511  143.800   0.9217  143.500   0.9200 0.3169000 1.302000 
1 1 1    5    4   16 o  122.200   0.5289  122.400   0.7068  121.900   0.7869 0.5006000 1.058000 
1 1 1    5    4   17 o   12.420   0.4906   11.650   0.7304   13.190   0.6554 -1.536000 0.9813000 
1 1 1    5    4   18 o  180.500   0.8161  179.600   1.1490  181.300   1.1600 -1.652000 1.632000 
1 1 1    5    4   19 o  174.500   0.7907  175.300   1.1230  173.800   1.1140 1.574000 1.581000 
1 1 1    5    4   20 o  131.000   0.5986  132.100   0.8533  129.800   0.8399 2.217000 1.197000 
1 1 1    5    4   21 o   82.230   0.3896   81.800   0.5493   82.650   0.5527 -0.8536000 0.7793000 
1 1 1    5    4   22 o   95.550   0.4831   96.480   0.7356   94.620   0.6264 1.857000 0.9661000 
1 1 1    5    4   23 f  103.500   0.4824  102.900   0.6792  104.000   0.6852 -1.127000 0.9647000 
1 1 1    5    4   24 o  105.800   0.4937  106.000   0.6999  105.500   0.6964 0.5118000 0.9874000 
1 1 1    5    4   25 o  158.300   0.6892  158.100   1.0270  158.500   0.9195 -0.3243000 1.378000 
1 1 1    5    4   26 o   81.180   0.4282   83.310   0.6599   79.060   0.5460 4.254000 0.8565000 
1 1 1    5    4   27 o  271.100   1.1800  272.200   1.7670  269.900   1.5650 2.294000 2.360000 
1 1 1    5    4   28 o   81.620   0.4358   82.560   0.6659   80.690   0.5624 1.870000 0.8716000 
1 1 1    5    4   29 o  179.400   0.8955  179.500   1.3450  179.300   1.1830 0.2879000 1.791000 
1 1 1    5    4   30 o   46.090   0.4148   46.940   0.6425   45.230   0.5248 1.703000 0.8296000 
1 1 1    5    4   31 o  143.400   0.9471  143.700   1.3390  143.000   1.3400 0.7472000 1.894000 
1 1 1    5    4   32 o   42.140   0.4265   40.970   0.5459   43.320   0.6556 -2.349000 0.8531000 
1 1 1    5    4   33 o   22.100   0.6502   23.230   0.7635   20.970   1.0530 2.261000 1.300000 
1 1 1    5    4   34 o   72.110   0.5304   71.940   0.7520   72.280   0.7482 -0.3309000 1.061000 
1 1 1    5    4   35 o   51.280   0.4636   51.520   0.6621   51.040   0.6490 0.4778000 0.9271000 
1 1 1    5    4   36 o   23.820   0.6678   23.740   0.9563   23.890   0.9325 -0.1436000 1.336000 
1 1 1    5    4   37 o  105.200   0.7155  105.700   1.0140  104.800   1.0090 0.9618000 1.431000 
1 1 1    5    4   38 o   80.730   0.5749   80.880   0.8142   80.580   0.8120 0.2988000 1.150000 
1 1 1    5    4   39 o   82.590   0.5881   82.490   0.8293   82.690   0.8341 -0.1997000 1.176000 
1 1 1    5    4   40 o   9.1550   1.6710   6.2480   2.2840   12.060   2.4400 -5.815000 3.342000 
1 1 1    5    4   41 o   31.390   0.5885   29.850   0.6900   32.940   0.9535 -3.092000 1.177000 
1 1 1    5    4   42 o   26.260   0.7793   25.930   1.1370   26.590   1.0660 -0.6561000 1.559000 
1 1 1    5    4   43 o   36.330   0.6737   35.710   0.9527   36.950   0.9528 -1.239000 1.347000 
1 1 1    5    4   44 o   22.570   0.7941   24.120   1.0450   21.020   1.1960 3.103000 1.588000 
1 1 1    5    5    0 o  184.600   1.6560  184.600   1.6560  184.600   1.6560 0.000000 0.000000 
1 1 1    5    5    1 o   93.720   0.6113   93.720   0.6113   93.720   0.6113 0.000000 0.000000 
1 1 1    5    5    3 f   33.190   0.3473   33.190   0.3473   33.190   0.3473 0.000000 0.000000 
1 1 1    5    5    4 o  218.800   1.6000  218.800   1.6000  218.800   1.6000 0.000000 0.000000 
1 1 1    5    5    5 o  105.500   0.6830  105.500   0.6830  105.500   0.6830 0.000000 0.000000 
1 1 1    5    5    6 o   99.150   0.6456   99.150   0.6456   99.150   0.6456 0.000000 0.000000 
1 1 1    5    5    7 o   30.020   0.3595   30.020   0.3595   30.020   0.3595 0.000000 0.000000 
1 1 1    5    5    9 o   78.840   0.6099   78.840   0.6099   78.840   0.6099 0.000000 0.000000 
1 1 1    5    5   10 o   11.190   0.8783   11.190   0.8783   11.190   0.8783 0.000000 0.000000 
1 1 1    5    5   11 o   41.380   0.4190   41.380   0.4190   41.380   0.4190 0.000000 0.000000 
1 1 1    5    5   12 o   81.800   0.5440   81.800   0.5440   81.800   0.5440 0.000000 0.000000 
1 1 1    5    5   13 o   56.170   0.4102   56.170   0.4102   56.170   0.4102 0.000000 0.000000 
1 1 1    5    5   14 o  128.700   0.8281  128.700   0.8281  128.700   0.8281 0.000000 0.000000 
1 1 1    5    5   15 o  113.600   0.7357  113.600   0.7357  113.600   0.7357 0.000000 0.000000 
1 1 1    5    5   16 o  132.300   0.8509  132.300   0.8509  132.300   0.8509 0.000000 0.000000 
1 1 1    5    5   17 o  105.900   0.6894  105.900   0.6894  105.900   0.6894 0.000000 0.000000 
1 1 1    5    5   18 o  176.200   1.1270  176.200   1.1270  176.200   1.1270 0.000000 0.000000 
1 1 1    5    5   19 f  126.500   0.8180  126.500   0.8180  126.500   0.8180 0.000000 0.000000 
1 1 1    5    5   20 o  196.800   1.1260  196.800   1.1260  196.800   1.1260 0.000000 0.000000 
1 1 1    5    5   21 o   34.560   0.3411   34.560   0.3411   34.560   0.3411 0.000000 0.000000 
1 1 1    5    5   22 o   28.510   0.3888   28.510   0.3888   28.510   0.3888 0.000000 0.000000 
1 1 1    5    5   23 o  293.900   1.6800  293.900   1.6800  293.900   1.6800 0.000000 0.000000 
1 1 1    5    5   24 o   11.180   1.0470   11.180   1.0470   11.180   1.0470 0.000000 0.000000 
1 1 1    5    5   25 o  168.000   1.0850  168.000   1.0850  168.000   1.0850 0.000000 0.000000 
1 1 1    5    5   26 o  172.900   1.1190  172.900   1.1190  172.900   1.1190 0.000000 0.000000 
1 1 1    5    5   27 o  253.900   1.6370  253.900   1.6370  253.900   1.6370 0.000000 0.000000 
1 1 1    5    5   28 f   45.210   0.5002   45.210   0.5002   45.210   0.5002 0.000000 0.000000 
1 1 1    5    5   29 o  123.700   0.8206  123.700   0.8206  123.700   0.8206 0.000000 0.000000 
1 1 1    5    5   30 o  119.700   0.8011  119.700   0.8011  119.700   0.8011 0.000000 0.000000 
1 1 1    5    5   31 o   88.210   0.8671   88.210   0.8671   88.210   0.8671 0.000000 0.000000 
1 1 1    5    5   32 o   24.990   0.9104   24.990   0.9104   24.990   0.9104 0.000000 0.000000 
1 1 1    5    5   33 o   9.4330   1.9150   9.4330   1.9150   9.4330   1.9150 0.000000 0.000000 
1 1 1    5    5   34 o   17.770   0.9949   17.770   0.9949   17.770   0.9949 0.000000 0.000000 
1 1 1    5    5   35 o   91.780   0.7401   91.780   0.7401   91.780   0.7401 0.000000 0.000000 
1 1 1    5    5   36 o  149.400   1.3890  149.400   1.3890  149.400   1.3890 0.000000 0.000000 
1 1 1    5    5   37 o  101.000   0.9738  101.000   0.9738  101.000   0.9738 0.000000 0.000000 
1 1 1    5    5   38 o   14.000   1.5330   14.000   1.5330   14.000   1.5330 0.000000 0.000000 
1 1 1    5    5   39 o   57.020   0.6701   57.020   0.6701   57.020   0.6701 0.000000 0.000000 
1 1 1    5    5   40 o   31.810   0.7177   31.810   0.7177   31.810   0.7177 0.000000 0.000000 
1 1 1    5    5   41 o   97.110   0.9513   97.110   0.9513   97.110   0.9513 0.000000 0.000000 
1 1 1    5    5   42 o   7.3520   2.2850   7.3520   2.2850   7.3520   2.2850 0.000000 0.000000 
1 1 1    5    5   43 o   51.970   0.9462   51.970   0.9462   51.970   0.9462 0.000000 0.000000 
1 1 1    5    5   44 o   35.030   0.9985   35.030   0.9985   35.030   0.9985 0.000000 0.000000 
1 1 1    5    5   45 o   14.260   1.9730   14.260   1.9730   14.260   1.9730 0.000000 0.000000 
1 1 1    5    5   46 o   49.970   0.9218   49.970   0.9218   49.970   0.9218 0.000000 0.000000 
1 1 1    6    0    0 o  262.800   2.3490  262.800   2.3490  262.800   2.3490 0.000000 0.000000 
1 1 1    6    0    1 o   37.900   0.3223   37.900   0.3223   37.900   0.3223 0.000000 0.000000 
1 1 1    6    0    2 o   44.450   0.3386   44.450   0.3386   44.450   0.3386 0.000000 0.000000 
1 1 1    6    0    3 o   37.110   0.3212   37.110   0.3212   37.110   0.3212 0.000000 0.000000 
1 1 1    6    0    4 o  177.000   1.1230  177.000   1.1230  177.000   1.1230 0.000000 0.000000 
1 1 1    6    0    5 o   68.170   0.4589   68.170   0.4589   68.170   0.4589 0.000000 0.000000 
1 1 1    6    0    6 o   83.840   0.5505   83.840   0.5505   83.840   0.5505 0.000000 0.000000 
1 1 1    6    0    7 o   43.550   0.3496   43.550   0.3496   43.550   0.3496 0.000000 0.000000 
1 1 1    6    0    8 o   15.000   0.5157   15.000   0.5157   15.000   0.5157 0.000000 0.000000 
1 1 1    6    0    9 o  121.000   0.7770  121.000   0.7770  121.000   0.7770 0.000000 0.000000 
1 1 1    6    0   10 o   12.010   0.6653   12.010   0.6653   12.010   0.6653 0.000000 0.000000 
1 1 1    6    0   11 o   75.810   0.5077   75.810   0.5077   75.810   0.5077 0.000000 0.000000 
1 1 1    6    0   12 o  109.000   0.7050  109.000   0.7050  109.000   0.7050 0.000000 0.000000 
1 1 1    6    0   13 o   19.020   0.4622   19.020   0.4622   19.020   0.4622 0.000000 0.000000 
1 1 1    6    0   14 o   55.200   0.4052   55.200   0.4052   55.200   0.4052 0.000000 0.000000 
1 1 1    6    0   15 o   77.010   0.5186   77.010   0.5186   77.010   0.5186 0.000000 0.000000 
1 1 1    6    0   16 o  347.400   4.4110  347.400   4.4110  347.400   4.4110 0.000000 0.000000 
1 1 1    6    0   17 o  120.500   0.7787  120.500   0.7787  120.500   0.7787 0.000000 0.000000 
1 1 1    6    0   18 f   32.390   0.3566   32.390   0.3566   32.390   0.3566 0.000000 0.000000 
1 1 1    6    0   19 o   78.900   0.5306   78.900   0.5306   78.900   0.5306 0.000000 0.000000 
1 1 1    6    0   20 o  136.300   0.8801  136.300   0.8801  136.300   0.8801 0.000000 0.000000 
1 1 1    6    0   21 o  153.100   0.9861  153.100   0.9861  153.100   0.9861 0.000000 0.000000 
1 1 1    6    0   22 o   49.700   0.5464   49.700   0.5464   49.700   0.5464 0.000000 0.000000 
1 1 1    6    0   23 o   91.050   0.5425   91.050   0.5425   91.050   0.5425 0.000000 0.000000 
1 1 1    6    0   24 o  253.000   1.6350  253.000   1.6350  253.000   1.6350 0.000000 0.000000 
1 1 1    6    0   25 o   57.720   0.4332   57.720   0.4332   57.720   0.4332 0.000000 0.000000 
1 1 1    6    0   27 o   69.540   0.6964   69.540   0.6964   69.540   0.6964 0.000000 0.000000 
1 1 1    6    0   28 o  163.500   1.5100  163.500   1.5100  163.500   1.5100 0.000000 0.000000 
1 1 1    6    0   30 o  229.400   2.1270  229.400   2.1270  229.400   2.1270 0.000000 0.000000 
1 1 1    6    0   31 f  125.000   1.1840  125.000   1.1840  125.000   1.1840 0.000000 0.000000 
1 1 1    6    0   32 f   79.620   0.8002   79.620   0.8002   79.620   0.8002 0.000000 0.000000 
1 1 1    6    0   33 o   89.800   1.2350   89.800   1.2350   89.800   1.2350 0.000000 0.000000 
1 1 1    6    0   34 o   33.810   0.9847   33.810   0.9847   33.810   0.9847 0.000000 0.000000 
1 1 1    6    0   35 o   54.960   0.9355   54.960   0.9355   54.960   0.9355 0.000000 0.000000 
1 1 1    6    0   36 o   22.970   1.3020   22.970   1.3020   22.970   1.3020 0.000000 0.000000 
1 1 1    6    0   37 o   57.870   0.6852   57.870   0.6852   57.870   0.6852 0.000000 0.000000 
1 1 1    6    0   38 o   94.150   0.9307   94.150   0.9307   94.150   0.9307 0.000000 0.000000 
1 1 1    6    0   39 o   48.700   0.6511   48.700   0.6511   48.700   0.6511 0.000000 0.000000 
1 1 1    6    0   40 o   13.170   1.1650   13.170   1.1650   13.170   1.1650 0.000000 0.000000 
1 1 1    6    0   41 o  119.400   1.1550  119.400   1.1550  119.400   1.1550 0.000000 0.000000 
1 1 1    6    0   42 o   41.000   0.6271   41.000   0.6271   41.000   0.6271 0.000000 0.000000 
1 1 1    6    0   43 o   7.5790   2.1650   7.5790   2.1650   7.5790   2.1650 0.000000 0.000000 
1 1 1    6    1    0 o   85.970   0.5602   85.970   0.5602   85.970   0.5602 0.000000 0.000000 
1 1 1    6    1    1 o   37.640   0.2245   37.700   0.3214   37.580   0.3135 0.1190000 0.4489000 
1 1 1    6    1    2 o  159.400   0.7162  159.000   1.0110  159.700   1.0150 -0.7120000 1.432000 
1 1 1    6    1    3 o   63.210   0.3049   63.830   0.4349   62.590   0.4276 1.242000 0.6099000 
1 1 1    6    1    4 o  116.400   0.5277  115.600   0.7417  117.100   0.7510 -1.519000 1.055000 
1 1 1    6    1    5 o   69.800   0.3316   69.680   0.4676   69.910   0.4702 -0.2310000 0.6631000 
1 1 1    6    1    6 o  198.000   0.8877  198.700   1.2600  197.200   1.2510 1.474000 1.775000 
1 1 1    6    1    7 o   46.940   0.2552   46.890   0.3598   46.990   0.3621 -0.9385000E-01 0.5105000 
1 1 1    6    1    8 o  171.000   0.7688  172.100   1.0940  169.900   1.0800 2.290000 1.538000 
1 1 1    6    1    9 o   57.090   0.2881   57.180   0.4082   57.000   0.4065 0.1819000 0.5761000 
1 1 1    6    1   10 o  229.100   1.1100  228.100   1.4450  230.200   1.6850 -2.156000 2.220000 
1 1 1    6    1   11 o   62.710   0.3086   61.750   0.4311   63.670   0.4415 -1.920000 0.6171000 
1 1 1    6    1   12 o   30.100   0.2929   28.960   0.4178   31.250   0.4107 -2.289000 0.5858000 
1 1 1    6    1   13 o   16.970   0.3602   17.070   0.5008   16.860   0.5178 0.2097000 0.7204000 
1 1 1    6    1   14 o   77.480   0.3671   78.020   0.5219   76.940   0.5164 1.077000 0.7342000 
1 1 1    6    1   15 o   76.390   0.3635   77.320   0.5191   75.470   0.5089 1.848000 0.7270000 
1 1 1    6    1   16 o  248.400   1.1180  247.900   1.5770  249.000   1.5840 -1.082000 2.236000 
1 1 1    6    1   17 o   47.550   0.2669   48.080   0.3780   47.020   0.3770 1.066000 0.5339000 
1 1 1    6    1   18 o   51.660   0.2756   51.460   0.3892   51.860   0.3903 -0.4051000 0.5511000 
1 1 1    6    1   19 o   23.650   0.2816   23.270   0.4272   24.040   0.3670 -0.7788000 0.5632000 
1 1 1    6    1   20 o  185.200   0.7966  185.600   1.1890  184.800   1.0600 0.7591000 1.593000 
1 1 1    6    1   21 o  173.100   0.7868  173.400   1.1140  172.700   1.1110 0.7202000 1.574000 
1 1 1    6    1   22 o   18.800   0.3605   18.270   0.5277   19.340   0.4913 -1.078000 0.7210000 
1 1 1    6    1   23 o  174.600   0.7967  174.700   1.1260  174.500   1.1280 0.2375000 1.593000 
1 1 1    6    1   24 o   93.760   0.4422   94.720   0.6307   92.800   0.6199 1.925000 0.8844000 
1 1 1    6    1   25 o   78.860   0.3831   78.820   0.5417   78.900   0.5419 -0.8392000E-01 0.7662000 
1 1 1    6    1   26 o  260.500   1.2890  262.500   1.9540  258.600   1.6810 3.876000 2.578000 
1 1 1    6    1   27 o   67.380   0.4397   68.800   0.6866   65.970   0.5493 2.831000 0.8793000 
1 1 1    6    1   28 o  110.900   0.6741  111.000   1.0440  110.800   0.8525 0.2846000 1.348000 
1 1 1    6    1   29 o  130.000   1.0490  131.000   1.7180  129.100   1.2040 1.877000 2.098000 
1 1 1    6    1   30 o   83.790   0.7150   83.960   1.1720   83.610   0.8200 0.3472000 1.430000 
1 1 1    6    1   31 o  159.600   1.2740  157.700   2.0560  161.600   1.5060 -3.882000 2.548000 
1 1 1    6    1   32 o   50.480   0.9519   50.480   0.9519  ?   ?       ?      ? 
1 1 1    6    1   33 o   44.870   0.5579   45.980   0.9370   43.760   0.6060 2.222000 1.116000 
1 1 1    6    1   34 o  122.600   0.8263  121.300   1.1430  123.800   1.1930 -2.503000 1.653000 
1 1 1    6    1   35 o  128.600   1.0530  128.400   1.2080  128.700   1.7260 -0.2480000 2.107000 
1 1 1    6    1   36 o  101.500   0.8522  101.900   0.9844  101.100   1.3910 0.8177000 1.704000 
1 1 1    6    1   37 o   96.180   0.6641   96.730   0.9443   95.630   0.9339 1.098000 1.328000 
1 1 1    6    1   38 o   83.750   0.8400   83.750   0.8400  ?   ?       ?      ? 
1 1 1    6    1   39 o   32.350   0.4920   32.380   0.7128   32.330   0.6784 0.5389000E-01 0.9840000 
1 1 1    6    1   40 o   38.930   0.6360   38.930   0.6360  ?   ?       ?      ? 
1 1 1    6    1   41 o   82.220   0.5394   81.510   0.6795   82.920   0.8379 -1.412000 1.079000 
1 1 1    6    1   42 o   12.770   1.0690   13.050   1.3820   12.480   1.6310 0.5635000 2.138000 
1 1 1    6    1   43 o   28.800   0.7320  ?   ?    28.800   0.7320      ?      ? 
1 1 1    6    2    0 o  197.800   1.2530  197.800   1.2530  197.800   1.2530 0.000000 0.000000 
1 1 1    6    2    1 o   24.680   0.2630   25.610   0.3936   23.750   0.3490 1.861000 0.5261000 
1 1 1    6    2    2 o   76.680   0.3591   77.000   0.5089   76.370   0.5069 0.6222000 0.7183000 
1 1 1    6    2    3 o   38.050   0.2316   37.750   0.3272   38.340   0.3278 -0.5992000 0.4632000 
1 1 1    6    2    4 f   36.540   0.2297   36.900   0.3245   36.170   0.3251 0.7347000 0.4593000 
1 1 1    6    2    5 o   81.890   0.3811   81.680   0.5372   82.100   0.5407 -0.4146000 0.7622000 
1 1 1    6    2    6 o  147.600   0.6656  146.900   0.9364  148.400   0.9460 -1.487000 1.331000 
1 1 1    6    2    7 o   27.900   0.2486   27.870   0.3528   27.930   0.3502 -0.6071000E-01 0.4971000 
1 1 1    6    2    8 o  100.000   0.4589   99.590   0.6465  100.500   0.6514 -0.8713000 0.9177000 
1 1 1    6    2    9 f   95.000   0.4378   95.010   0.6192   94.990   0.6192 0.2250000E-01 0.8757000 
1 1 1    6    2   10 o   84.510   0.3943   84.920   0.5603   84.090   0.5549 0.8295000 0.7885000 
1 1 1    6    2   11 o  102.000   0.4683  102.100   0.6632  101.800   0.6612 0.3139000 0.9365000 
1 1 1    6    2   12 o  154.000   0.6954  154.700   0.9879  153.300   0.9791 1.425000 1.391000 
1 1 1    6    2   13 o   31.570   0.2490   31.600   0.3538   31.540   0.3504 0.6002000E-01 0.4979000 
1 1 1    6    2   14 o  108.200   0.4709  108.800   0.7050  107.700   0.6245 1.106000 0.9418000 
1 1 1    6    2   15 o   62.620   0.2955   62.430   0.4397   62.820   0.3950 -0.3945000 0.5910000 
1 1 1    6    2   16 o  226.200   1.0180  226.100   1.4390  226.200   1.4410 -0.1265000 2.037000 
1 1 1    6    2   17 o   39.070   0.2535   38.280   0.3606   39.870   0.3566 -1.582000 0.5071000 
1 1 1    6    2   18 o  126.300   0.5767  125.700   0.8114  127.000   0.8197 -1.297000 1.153000 
1 1 1    6    2   19 o   81.600   0.3859   81.920   0.5477   81.280   0.5438 0.6402000 0.7718000 
1 1 1    6    2   20 o  294.000   1.3270  294.200   1.8770  293.700   1.8760 0.5410000 2.654000 
1 1 1    6    2   21 o  103.800   0.4808  104.700   0.6855  102.900   0.6744 1.780000 0.9617000 
1 1 1    6    2   22 o  106.300   0.5335  108.500   0.8197  104.100   0.6831 4.410000 1.067000 
1 1 1    6    2   23 o  170.700   0.8406  170.600   1.2680  170.900   1.1040 -0.3574000 1.681000 
1 1 1    6    2   24 o  170.500   0.8428  172.200   1.2830  168.900   1.0940 3.320000 1.686000 
1 1 1    6    2   25 o  100.200   0.5776  100.700   0.9453   99.770   0.6640 0.9181000 1.155000 
1 1 1    6    2   26 o  151.300   0.7558  151.600   1.1460  151.000   0.9861 0.5596000 1.512000 
1 1 1    6    2   27 o   77.920   0.4152   77.880   0.6305   77.960   0.5403 -0.7172000E-01 0.8303000 
1 1 1    6    2   28 o  172.000   0.8648  170.300   1.3000  173.700   1.1410 -3.385000 1.730000 
1 1 1    6    2   29 o   77.320   0.5001   76.670   0.7712   77.960   0.6371 -1.292000 1.000000 
1 1 1    6    2   30 o   48.010   0.4290   48.000   0.6893   48.020   0.5108 -0.2464000E-01 0.8580000 
1 1 1    6    2   31 o  144.900   0.9507  145.900   1.3500  143.800   1.3390 2.100000 1.901000 
1 1 1    6    2   32 o  107.100   1.0210  ?   ?   107.100   1.0210      ?      ? 
1 1 1    6    2   33 o   78.220   0.7986   78.220   0.7986  ?   ?       ?      ? 
1 1 1    6    2   34 o   78.130   0.5153   78.770   0.8049   77.490   0.6437 1.277000 1.031000 
1 1 1    6    2   35 o  111.400   0.6871  112.100   1.0660  110.600   0.8667 1.503000 1.374000 
1 1 1    6    2   36 o   32.640   0.5202   31.640   0.8072   33.650   0.6562 -2.010000 1.040000 
1 1 1    6    2   37 o   50.210   0.6702   50.210   0.6702  ?   ?       ?      ? 
1 1 1    6    2   38 o   27.870   0.6923   28.350   0.8055   27.400   1.1260 0.9563000 1.385000 
1 1 1    6    2   39 o   68.450   0.6288   67.110   0.7176   69.780   1.0330 -2.663000 1.258000 
1 1 1    6    2   40 o   16.700   1.0540   18.370   1.0590   15.040   1.8230 3.323000 2.108000 
1 1 1    6    2   41 o   24.500   0.7121   24.280   0.8445   24.720   1.1470 -0.4373000 1.424000 
1 1 1    6    2   42 o   61.390   0.5935   59.990   0.6813   62.780   0.9720 -2.783000 1.187000 
1 1 1    6    2   43 o   31.780   0.7185  ?   ?    31.780   0.7185      ?      ? 
1 1 1    6    2   44 o   11.740   1.5900  ?   ?    11.740   1.5900      ?      ? 
1 1 1    6    3    0 o  217.700   1.5910  217.700   1.5910  217.700   1.5910 0.000000 0.000000 
1 1 1    6    3    1 o   30.830   0.2326   30.610   0.3334   31.050   0.3243 -0.4403000 0.4651000 
1 1 1    6    3    2 o  122.000   0.5527  122.400   0.7841  121.600   0.7792 0.7832000 1.105000 
1 1 1    6    3    3 o   40.490   0.2367   40.070   0.3354   40.910   0.3343 -0.8359000 0.4735000 
1 1 1    6    3    4 o   82.360   0.3838   82.180   0.5420   82.540   0.5437 -0.3584000 0.7677000 
1 1 1    6    3    5 o   36.470   0.2374   35.920   0.3343   37.020   0.3370 -1.098000 0.4747000 
1 1 1    6    3    6 o   66.560   0.3220   66.480   0.4541   66.650   0.4566 -0.1689000 0.6439000 
1 1 1    6    3    7 o   22.510   0.2735   22.460   0.3889   22.560   0.3846 -0.1009000 0.5469000 
1 1 1    6    3    8 o  131.200   0.5940  131.000   0.8393  131.400   0.8409 -0.3744000 1.188000 
1 1 1    6    3    9 o   60.750   0.2863   60.670   0.4271   60.830   0.3812 -0.1628000 0.5725000 
1 1 1    6    3   10 o   93.830   0.4116   93.980   0.6142   93.690   0.5480 0.2935000 0.8231000 
1 1 1    6    3   11 o  108.100   0.4948  108.100   0.6996  108.100   0.6999 -0.3595000E-01 0.9896000 
1 1 1    6    3   12 f   53.570   0.3642   54.400   0.5695   52.740   0.4542 1.661000 0.7284000 
1 1 1    6    3   13 o   40.760   0.2526   40.600   0.3577   40.920   0.3568 -0.3214000 0.5052000 
1 1 1    6    3   14 o  148.300   0.6710  149.000   0.9533  147.600   0.9445 1.395000 1.342000 
1 1 1    6    3   15 o   69.130   0.3361   69.340   0.4769   68.910   0.4738 0.4323000 0.6722000 
1 1 1    6    3   16 f  125.500   0.5727  123.600   0.7978  127.500   0.8219 -3.908000 1.145000 
1 1 1    6    3   17 o  116.000   0.5312  116.200   0.7524  115.800   0.7499 0.4438000 1.062000 
1 1 1    6    3   18 o   15.860   0.4066   15.970   0.5638   15.760   0.5861 0.2063000 0.8132000 
1 1 1    6    3   19 f  143.000   0.7022  143.100   1.0620  142.800   0.9185 0.3847000 1.404000 
1 1 1    6    3   20 o   29.520   0.3567   30.490   0.5970   28.550   0.3904 1.944000 0.7133000 
1 1 1    6    3   21 o   80.240   0.4697   79.430   0.7655   81.040   0.5446 -1.616000 0.9394000 
1 1 1    6    3   22 o   46.410   0.3431   47.080   0.5702   45.740   0.3819 1.344000 0.6863000 
1 1 1    6    3   23 o   49.680   0.3055   49.840   0.4630   49.520   0.3988 0.3219000 0.6111000 
1 1 1    6    3   24 o  106.900   0.5402  109.100   0.8301  104.700   0.6915 4.389000 1.080000 
1 1 1    6    3   25 o  207.800   0.9475  207.700   1.3390  207.800   1.3410 -0.1018000 1.895000 
1 1 1    6    3   26 o  141.700   0.6540  143.200   0.9347  140.200   0.9151 2.991000 1.308000 
1 1 1    6    3   27 o  206.400   0.9464  207.300   1.3430  205.400   1.3330 1.835000 1.893000 
1 1 1    6    3   28 o  112.900   0.5315  111.700   0.7459  114.000   0.7574 -2.222000 1.063000 
1 1 1    6    3   29 o   87.410   0.4289   87.040   0.6083   87.780   0.6047 -0.7363000 0.8577000 
1 1 1    6    3   30 o   76.060   0.4223   76.630   0.6453   75.500   0.5449 1.125000 0.8446000 
1 1 1    6    3   31 o   64.120   0.4315   64.030   0.7049   64.220   0.4979 -0.1908000 0.8630000 
1 1 1    6    3   32 o   71.330   0.5272   69.770   0.7381   72.890   0.7529 -3.121000 1.054000 
1 1 1    6    3   33 f   24.810   0.7593  ?   ?    24.810   0.7593      ?      ? 
1 1 1    6    3   34 o   84.530   0.5442   85.010   0.8472   84.050   0.6834 0.9626000 1.088000 
1 1 1    6    3   35 o   74.120   0.5438   75.000   0.7810   73.240   0.7568 1.769000 1.088000 
1 1 1    6    3   36 f   93.040   0.6430   92.280   0.9055   93.800   0.9132 -1.519000 1.286000 
1 1 1    6    3   37 o  128.300   0.8575  128.200   1.2060  128.300   1.2190 -0.1236000 1.715000 
1 1 1    6    3   38 o   61.230   0.4867   60.260   0.6892   62.210   0.6875 -1.948000 0.9735000 
1 1 1    6    3   39 o   66.450   0.6162   66.980   0.7204   65.920   0.9999 1.053000 1.232000 
1 1 1    6    3   40 o   38.340   0.5849   37.640   0.6612   39.050   0.9651 -1.417000 1.170000 
1 1 1    6    3   41 o   35.500   0.5765   36.240   0.6551   34.770   0.9488 1.465000 1.153000 
1 1 1    6    3   42 o   25.630   0.7073   27.180   0.7586   24.070   1.1940 3.110000 1.415000 
1 1 1    6    3   43 f   44.220   0.5559   43.340   0.6371   45.110   0.9111 -1.776000 1.112000 
1 1 1    6    3   44 o   42.180   0.6370   49.910   0.8639   34.440   0.9364 15.47000 1.274000 
1 1 1    6    3   45 o   38.140   0.8453  ?   ?    38.140   0.8453      ?      ? 
1 1 1    6    3   46 o   26.280   0.8042  ?   ?    26.280   0.8042      ?      ? 
1 1 1    6    4    1 o   48.520   0.2818   48.450   0.4262   48.590   0.3688 -0.1358000 0.5637000 
1 1 1    6    4    2 o  196.400   0.9507  195.300   1.4310  197.500   1.2520 -2.195000 1.901000 
1 1 1    6    4    3 o   34.670   0.2370   34.620   0.3326   34.710   0.3378 -0.9160000E-01 0.4741000 
1 1 1    6    4    4 o  127.100   0.5757  127.700   0.8175  126.600   0.8109 1.122000 1.151000 
1 1 1    6    4    5 o   71.720   0.3427   72.220   0.4867   71.230   0.4824 0.9896000 0.6853000 
1 1 1    6    4    6 o  232.100   1.1220  231.100   1.6900  233.100   1.4760 -1.986000 2.244000 
1 1 1    6    4    7 o   37.640   0.3094   37.420   0.5072   37.850   0.3545 -0.4355000 0.6188000 
1 1 1    6    4    8 o   24.630   0.3659   24.890   0.5738   24.370   0.4541 0.5148000 0.7317000 
1 1 1    6    4    9 o   92.300   0.4621   91.700   0.6952   92.900   0.6089 -1.199000 0.9241000 
1 1 1    6    4   10 o   43.960   0.3345   43.820   0.5187   44.100   0.4226 -0.2802000 0.6691000 
1 1 1    6    4   11 o   26.900   0.3051   26.760   0.4676   27.030   0.3921 -0.2680000 0.6103000 
1 1 1    6    4   12 o   73.220   0.3795   72.970   0.5727   73.470   0.4981 -0.4979000 0.7590000 
1 1 1    6    4   13 o   47.340   0.3502   46.310   0.5382   48.380   0.4483 -2.069000 0.7004000 
1 1 1    6    4   14 o  190.700   0.9280  191.600   1.4090  189.700   1.2080 1.879000 1.856000 
1 1 1    6    4   15 o   64.950   0.3505   65.400   0.5343   64.510   0.4538 0.8945000 0.7009000 
1 1 1    6    4   16 o  186.000   0.8387  186.300   1.1880  185.600   1.1840 0.6946000 1.677000 
1 1 1    6    4   17 o   16.850   0.4083   16.360   0.6012   17.330   0.5525 -0.9674000 0.8165000 
1 1 1    6    4   18 o  158.600   0.7762  158.800   1.1740  158.400   1.0150 0.4226000 1.552000 
1 1 1    6    4   19 o   64.970   0.3541   66.050   0.5439   63.890   0.4535 2.159000 0.7082000 
1 1 1    6    4   20 o  119.700   0.5489  120.600   0.7820  118.800   0.7706 1.787000 1.098000 
1 1 1    6    4   21 o   94.600   0.4427   94.320   0.6251   94.880   0.6269 -0.5566000 0.8853000 
1 1 1    6    4   22 o  140.300   0.6407  140.500   0.9078  140.000   0.9043 0.5341000 1.281000 
1 1 1    6    4   23 o  125.100   0.5752  125.000   0.8129  125.100   0.8139 -0.9972000E-01 1.150000 
1 1 1    6    4   24 o   48.500   0.3188   48.380   0.4851   48.630   0.4139 -0.2445000 0.6376000 
1 1 1    6    4   25 o  101.000   0.4757  100.800   0.6724  101.200   0.6731 -0.3790000 0.9514000 
1 1 1    6    4   26 f   92.370   0.4417   92.420   0.6267   92.320   0.6226 0.9711000E-01 0.8834000 
1 1 1    6    4   27 o  213.300   0.9742  213.700   1.3790  213.000   1.3760 0.7472000 1.948000 
1 1 1    6    4   28 o   59.210   0.3297   58.650   0.4655   59.770   0.4671 -1.127000 0.6594000 
1 1 1    6    4   29 o  153.600   0.6750  154.000   1.0100  153.200   0.8963 0.8170000 1.350000 
1 1 1    6    4   30 o  111.900   0.5050  112.100   0.7555  111.600   0.6702 0.4331000 1.010000 
1 1 1    6    4   31 o   97.140   0.4855   97.240   0.7667   97.050   0.5958 0.1900000 0.9710000 
1 1 1    6    4   32 o   86.800   0.5553   85.510   0.6929   88.090   0.8681 -2.582000 1.111000 
1 1 1    6    4   33 o   84.540   0.4877   84.220   0.6884   84.870   0.6911 -0.6464000 0.9754000 
1 1 1    6    4   34 o   28.840   0.4724   28.830   0.6885   28.860   0.6472 -0.3711000E-01 0.9449000 
1 1 1    6    4   35 o   99.650   0.6190  100.600   0.7939   98.680   0.9499 1.925000 1.238000 
1 1 1    6    4   36 o  146.300   0.9621  146.000   1.3560  146.700   1.3650 -0.7278000 1.924000 
1 1 1    6    4   37 o   96.310   0.6613   96.350   0.9352   96.260   0.9352 0.9325000E-01 1.323000 
1 1 1    6    4   38 o   57.670   0.4819   57.250   0.6851   58.090   0.6780 -0.8317000 0.9639000 
1 1 1    6    4   39 o  102.700   0.7011  103.200   0.9916  102.300   0.9914 0.8420000 1.402000 
1 1 1    6    4   40 o   58.620   0.4762   58.960   0.6784   58.280   0.6683 0.6775000 0.9523000 
1 1 1    6    4   41 o   46.640   0.4476   46.740   0.6392   46.540   0.6268 0.2073000 0.8952000 
1 1 1    6    4   42 o   7.5130   1.8360   6.5350   2.3360   8.4910   2.8340 -1.955000 3.672000 
1 1 1    6    4   43 o   76.580   0.6879   75.270   0.7865   77.880   1.1290 -2.613000 1.376000 
1 1 1    6    4   44 o   41.690   0.9433  ?   ?    41.690   0.9433      ?      ? 
1 1 1    6    4   45 o   16.190   1.2810   14.910   1.9130   17.470   1.7050 -2.555000 2.563000 
1 1 1    6    4   46 f   8.9340   1.9120   10.410   2.6380   7.4620   2.7690 2.945000 3.824000 
1 1 1    6    4   47 o   7.5850   2.7930  ?   ?    7.5850   2.7930      ?      ? 
1 1 1    6    5    0 o   93.570   0.6140   93.570   0.6140   93.570   0.6140 0.000000 0.000000 
1 1 1    6    5    1 o   63.000   0.3135   62.980   0.4430   63.030   0.4438 -0.4692000E-01 0.6271000 
1 1 1    6    5    2 o   78.440   0.3724   79.070   0.5315   77.810   0.5218 1.259000 0.7448000 
1 1 1    6    5    3 o   41.000   0.2570   41.140   0.3660   40.860   0.3610 0.2829000 0.5140000 
1 1 1    6    5    4 o   85.830   0.4354   84.250   0.5604   87.400   0.6665 -3.148000 0.8708000 
1 1 1    6    5    5 o   72.970   0.3787   73.490   0.4991   72.460   0.5698 1.033000 0.7575000 
1 1 1    6    5    6 o   22.010   0.3142   23.460   0.4262   20.560   0.4619 2.901000 0.6285000 
1 1 1    6    5    7 o   19.470   0.3440   19.680   0.4945   19.270   0.4782 0.4070000 0.6879000 
1 1 1    6    5    8 o  202.200   0.9078  203.300   1.2900  201.200   1.2770 2.091000 1.816000 
1 1 1    6    5    9 o   35.920   0.2573   35.980   0.3671   35.860   0.3605 0.1177000 0.5146000 
1 1 1    6    5   10 o  160.700   0.7252  160.600   1.0250  160.900   1.0260 -0.2425000 1.450000 
1 1 1    6    5   11 o   62.380   0.3151   62.850   0.4505   61.900   0.4408 0.9536000 0.6303000 
1 1 1    6    5   12 o   49.690   0.2787   49.530   0.3972   49.850   0.3910 -0.3123000 0.5573000 
1 1 1    6    5   13 o  112.400   0.5159  111.900   0.7267  113.000   0.7325 -1.159000 1.032000 
1 1 1    6    5   14 o  159.400   0.7208  159.200   1.0180  159.600   1.0210 -0.4497000 1.442000 
1 1 1    6    5   15 o   33.470   0.2797   33.180   0.4034   33.760   0.3876 -0.5829000 0.5594000 
1 1 1    6    5   16 o  134.600   0.6127  135.100   0.8700  134.100   0.8629 1.044000 1.225000 
1 1 1    6    5   17 o  112.500   0.4905  112.300   0.6527  112.800   0.7325 -0.5077000 0.9811000 
1 1 1    6    5   18 o   78.970   0.3588   79.470   0.4809   78.480   0.5326 0.9927000 0.7176000 
1 1 1    6    5   19 o   36.650   0.2749   36.940   0.3897   36.360   0.3878 0.5875000 0.5497000 
1 1 1    6    5   20 o  148.700   0.6759  148.300   0.9534  149.100   0.9584 -0.8341000 1.352000 
1 1 1    6    5   21 o   83.970   0.4008   83.830   0.5669   84.120   0.5667 -0.2977000 0.8015000 
1 1 1    6    5   22 o  261.200   1.1780  261.900   1.6710  260.400   1.6620 1.555000 2.357000 
1 1 1    6    5   23 o  215.200   0.9741  215.800   1.3800  214.700   1.3750 1.040000 1.948000 
1 1 1    6    5   24 o  148.700   0.6802  149.300   0.9648  148.200   0.9590 1.076000 1.360000 
1 1 1    6    5   25 o  137.600   0.6330  138.400   0.8996  136.900   0.8908 1.519000 1.266000 
1 1 1    6    5   26 o  198.100   0.8556  198.700   1.2780  197.500   1.1380 1.154000 1.711000 
1 1 1    6    5   27 o  122.800   0.5414  122.900   0.8081  122.600   0.7207 0.2166000 1.083000 
1 1 1    6    5   28 o  115.900   0.5145  115.900   0.7669  115.900   0.6860 -0.5038000E-01 1.029000 
1 1 1    6    5   29 o   95.320   0.4621   95.490   0.6559   95.140   0.6511 0.3424000 0.9242000 
1 1 1    6    5   30 o  110.600   0.5258  110.100   0.7415  111.100   0.7457 -1.026000 1.052000 
1 1 1    6    5   31 o  124.900   0.6357  125.000   0.9634  124.700   0.8297 0.2850000 1.271000 
1 1 1    6    5   32 o   54.550   0.3694   54.430   0.4871   54.680   0.5554 -0.2568000 0.7388000 
1 1 1    6    5   33 f   63.340   0.3890   63.410   0.5916   63.270   0.5051 0.1438000 0.7779000 
1 1 1    6    5   34 o   61.380   0.5085   61.350   0.7257   61.410   0.7125 -0.6837000E-01 1.017000 
1 1 1    6    5   35 o  128.700   0.6981  128.700   0.9867  128.600   0.9879 0.1278000 1.396000 
1 1 1    6    5   36 o   76.810   0.4600   76.340   0.6465   77.280   0.6544 -0.9474000 0.9199000 
1 1 1    6    5   37 o   62.730   0.4125   62.750   0.5816   62.710   0.5851 0.3666000E-01 0.8250000 
1 1 1    6    5   38 o   57.850   0.4910   57.380   0.6948   58.320   0.6939 -0.9393000 0.9820000 
1 1 1    6    5   39 o   51.620   0.4743   51.270   0.6726   51.960   0.6688 -0.6870000 0.9485000 
1 1 1    6    5   40 o   22.210   0.7035   23.190   0.9672   21.220   1.0220 1.965000 1.407000 
1 1 1    6    5   41 o   99.460   0.6822   99.690   0.9660   99.220   0.9634 0.4698000 1.364000 
1 1 1    6    5   42 o   29.720   0.5471   30.880   0.7607   28.560   0.7867 2.320000 1.094000 
1 1 1    6    5   43 o   44.540   0.4585   44.340   0.6569   44.750   0.6400 -0.4133000 0.9171000 
1 1 1    6    5   44 o   7.8460   1.8170   8.6150   2.2660   7.0770   2.8410 1.538000 3.634000 
1 1 1    6    5   45 o   29.560   0.8250   30.460   1.1360   28.650   1.1970 1.819000 1.650000 
1 1 1    6    5   46 o   46.570   0.6678   46.940   0.9374   46.210   0.9513 0.7303000 1.336000 
1 1 1    6    5   47 o   26.470   0.8504   26.510   1.2070   26.440   1.1980 0.6758000E-01 1.701000 
1 1 1    6    5   48 o   22.200   0.9706   21.230   1.4490   23.170   1.2920 -1.940000 1.941000 
1 1 1    6    6    1 o   26.370   0.3961   26.370   0.3961   26.370   0.3961 0.000000 0.000000 
1 1 1    6    6    2 o  128.900   0.8280  128.900   0.8280  128.900   0.8280 0.000000 0.000000 
1 1 1    6    6    3 o  120.600   0.7777  120.600   0.7777  120.600   0.7777 0.000000 0.000000 
1 1 1    6    6    4 o  125.000   0.8037  125.000   0.8037  125.000   0.8037 0.000000 0.000000 
1 1 1    6    6    5 o   37.750   0.3761   37.750   0.3761   37.750   0.3761 0.000000 0.000000 
1 1 1    6    6    6 o   57.350   0.4236   57.350   0.4236   57.350   0.4236 0.000000 0.000000 
1 1 1    6    6    7 o   19.010   0.5411   19.010   0.5411   19.010   0.5411 0.000000 0.000000 
1 1 1    6    6    8 f   43.060   0.3875   43.060   0.3875   43.060   0.3875 0.000000 0.000000 
1 1 1    6    6    9 o  104.300   0.6811  104.300   0.6811  104.300   0.6811 0.000000 0.000000 
1 1 1    6    6   10 o  111.300   0.7248  111.300   0.7248  111.300   0.7248 0.000000 0.000000 
1 1 1    6    6   11 f   61.420   0.5145   61.420   0.5145   61.420   0.5145 0.000000 0.000000 
1 1 1    6    6   12 o   59.130   0.5065   59.130   0.5065   59.130   0.5065 0.000000 0.000000 
1 1 1    6    6   13 o  106.100   0.6915  106.100   0.6915  106.100   0.6915 0.000000 0.000000 
1 1 1    6    6   14 o  149.700   0.9591  149.700   0.9591  149.700   0.9591 0.000000 0.000000 
1 1 1    6    6   15 o  106.800   0.6978  106.800   0.6978  106.800   0.6978 0.000000 0.000000 
1 1 1    6    6   16 o   21.460   0.5915   21.460   0.5915   21.460   0.5915 0.000000 0.000000 
1 1 1    6    6   17 o  139.000   0.8941  139.000   0.8941  139.000   0.8941 0.000000 0.000000 
1 1 1    6    6   18 o   9.2980   1.1410   9.2980   1.1410   9.2980   1.1410 0.000000 0.000000 
1 1 1    6    6   19 o   21.570   0.5183   21.570   0.5183   21.570   0.5183 0.000000 0.000000 
1 1 1    6    6   20 o   43.680   0.4733   43.680   0.4733   43.680   0.4733 0.000000 0.000000 
1 1 1    6    6   21 o  225.000   1.2830  225.000   1.2830  225.000   1.2830 0.000000 0.000000 
1 1 1    6    6   22 o   96.050   0.5722   96.050   0.5722   96.050   0.5722 0.000000 0.000000 
1 1 1    6    6   23 o   89.220   0.6029   89.220   0.6029   89.220   0.6029 0.000000 0.000000 
1 1 1    6    6   24 o  123.800   0.9338  123.800   0.9338  123.800   0.9338 0.000000 0.000000 
1 1 1    6    6   25 o   47.910   0.5071   47.910   0.5071   47.910   0.5071 0.000000 0.000000 
1 1 1    6    6   26 o  147.100   0.9539  147.100   0.9539  147.100   0.9539 0.000000 0.000000 
1 1 1    6    6   27 o  102.500   0.6879  102.500   0.6879  102.500   0.6879 0.000000 0.000000 
1 1 1    6    6   28 o   4.4080   1.9070   4.4080   1.9070   4.4080   1.9070 0.000000 0.000000 
1 1 1    6    6   29 o   28.320   0.7295   28.320   0.7295   28.320   0.7295 0.000000 0.000000 
1 1 1    6    6   30 o   7.7130   2.3130   7.7130   2.3130   7.7130   2.3130 0.000000 0.000000 
1 1 1    6    6   31 o   78.270   0.6583   78.270   0.6583   78.270   0.6583 0.000000 0.000000 
1 1 1    6    6   32 o   90.640   0.6328   90.640   0.6328   90.640   0.6328 0.000000 0.000000 
1 1 1    6    6   33 o   36.090   0.5355   36.090   0.5355   36.090   0.5355 0.000000 0.000000 
1 1 1    6    6   34 o   81.230   0.5867   81.230   0.5867   81.230   0.5867 0.000000 0.000000 
1 1 1    6    6   35 o  139.000   1.0580  139.000   1.0580  139.000   1.0580 0.000000 0.000000 
1 1 1    6    6   36 o   92.200   0.7418   92.200   0.7418   92.200   0.7418 0.000000 0.000000 
1 1 1    6    6   37 o   29.640   0.6988   29.640   0.6988   29.640   0.6988 0.000000 0.000000 
1 1 1    6    6   38 o   37.660   0.5871   37.660   0.5871   37.660   0.5871 0.000000 0.000000 
1 1 1    6    6   39 o   13.290   1.3960   13.290   1.3960   13.290   1.3960 0.000000 0.000000 
1 1 1    6    6   40 o   77.080   0.7949   77.080   0.7949   77.080   0.7949 0.000000 0.000000 
1 1 1    6    6   41 o   43.960   0.6844   43.960   0.6844   43.960   0.6844 0.000000 0.000000 
1 1 1    6    6   42 o   69.290   0.7477   69.290   0.7477   69.290   0.7477 0.000000 0.000000 
1 1 1    6    6   43 o   8.4540   2.4020   8.4540   2.4020   8.4540   2.4020 0.000000 0.000000 
1 1 1    6    6   44 o   15.210   1.4330   15.210   1.4330   15.210   1.4330 0.000000 0.000000 
1 1 1    6    6   46 f   33.650   0.7095   33.650   0.7095   33.650   0.7095 0.000000 0.000000 
1 1 1    6    6   47 o   82.790   1.1930   82.790   1.1930   82.790   1.1930 0.000000 0.000000 
1 1 1    6    6   48 o   15.270   2.1510   15.270   2.1510   15.270   2.1510 0.000000 0.000000 
1 1 1    6    6   49 o   55.090   0.9979   55.090   0.9979   55.090   0.9979 0.000000 0.000000 
1 1 1    6    6   50 o   6.4040   2.7320   6.4040   2.7320   6.4040   2.7320 0.000000 0.000000 
1 1 1    7    0    0 o   54.360   0.5645   54.360   0.5645   54.360   0.5645 0.000000 0.000000 
1 1 1    7    0    1 o   53.730   0.3916   53.730   0.3916   53.730   0.3916 0.000000 0.000000 
1 1 1    7    0    2 o   48.840   0.3735   48.840   0.3735   48.840   0.3735 0.000000 0.000000 
1 1 1    7    0    3 o   56.420   0.4059   56.420   0.4059   56.420   0.4059 0.000000 0.000000 
1 1 1    7    0    4 o  103.800   0.6722  103.800   0.6722  103.800   0.6722 0.000000 0.000000 
1 1 1    7    0    5 o   68.420   0.4670   68.420   0.4670   68.420   0.4670 0.000000 0.000000 
1 1 1    7    0    6 o   85.560   0.5644   85.560   0.5644   85.560   0.5644 0.000000 0.000000 
1 1 1    7    0    7 o   11.150   0.7680   11.150   0.7680   11.150   0.7680 0.000000 0.000000 
1 1 1    7    0    8 o   47.460   0.3728   47.460   0.3728   47.460   0.3728 0.000000 0.000000 
1 1 1    7    0    9 o  122.500   0.7880  122.500   0.7880  122.500   0.7880 0.000000 0.000000 
1 1 1    7    0   10 o   22.490   0.4393   22.490   0.4393   22.490   0.4393 0.000000 0.000000 
1 1 1    7    0   11 o   79.930   0.5343   79.930   0.5343   79.930   0.5343 0.000000 0.000000 
1 1 1    7    0   12 o   17.490   0.5245   17.490   0.5245   17.490   0.5245 0.000000 0.000000 
1 1 1    7    0   13 o   19.630   0.4930   19.630   0.4930   19.630   0.4930 0.000000 0.000000 
1 1 1    7    0   14 o   75.300   0.5122   75.300   0.5122   75.300   0.5122 0.000000 0.000000 
1 1 1    7    0   15 o  157.800   1.0100  157.800   1.0100  157.800   1.0100 0.000000 0.000000 
1 1 1    7    0   16 o   89.060   0.5911   89.060   0.5911   89.060   0.5911 0.000000 0.000000 
1 1 1    7    0   17 f   98.240   0.6443   98.240   0.6443   98.240   0.6443 0.000000 0.000000 
1 1 1    7    0   18 o   15.340   0.6250   15.340   0.6250   15.340   0.6250 0.000000 0.000000 
1 1 1    7    0   19 o   77.390   0.5249   77.390   0.5249   77.390   0.5249 0.000000 0.000000 
1 1 1    7    0   20 o   79.120   0.5355   79.120   0.5355   79.120   0.5355 0.000000 0.000000 
1 1 1    7    0   21 o   57.430   0.4284   57.430   0.4284   57.430   0.4284 0.000000 0.000000 
1 1 1    7    0   22 f   79.050   0.5382   79.050   0.5382   79.050   0.5382 0.000000 0.000000 
1 1 1    7    0   23 o  175.400   1.1270  175.400   1.1270  175.400   1.1270 0.000000 0.000000 
1 1 1    7    0   24 o   98.890   0.5873   98.890   0.5873   98.890   0.5873 0.000000 0.000000 
1 1 1    7    0   25 o   83.030   0.5081   83.030   0.5081   83.030   0.5081 0.000000 0.000000 
1 1 1    7    0   26 o  308.300   1.7730  308.300   1.7730  308.300   1.7730 0.000000 0.000000 
1 1 1    7    0   27 o   90.230   0.6135   90.230   0.6135   90.230   0.6135 0.000000 0.000000 
1 1 1    7    0   28 o   37.830   0.4423   37.830   0.4423   37.830   0.4423 0.000000 0.000000 
1 1 1    7    0   29 o  184.100   1.2050  184.100   1.2050  184.100   1.2050 0.000000 0.000000 
1 1 1    7    0   30 o  225.500   2.0660  225.500   2.0660  225.500   2.0660 0.000000 0.000000 
1 1 1    7    0   31 o   59.370   0.6774   59.370   0.6774   59.370   0.6774 0.000000 0.000000 
1 1 1    7    0   32 o   4.5080   2.0410   4.5080   2.0410   4.5080   2.0410 0.000000 0.000000 
1 1 1    7    0   33 f   17.650   1.1180   17.650   1.1180   17.650   1.1180 0.000000 0.000000 
1 1 1    7    0   34 o   60.830   0.6767   60.830   0.6767   60.830   0.6767 0.000000 0.000000 
1 1 1    7    0   35 o   54.420   0.9604   54.420   0.9604   54.420   0.9604 0.000000 0.000000 
1 1 1    7    0   36 o   5.7790   2.5840   5.7790   2.5840   5.7790   2.5840 0.000000 0.000000 
1 1 1    7    0   37 o   80.660   1.1500   80.660   1.1500   80.660   1.1500 0.000000 0.000000 
1 1 1    7    0   38 o   25.650   1.1950   25.650   1.1950   25.650   1.1950 0.000000 0.000000 
1 1 1    7    0   39 o   43.510   0.6812   43.510   0.6812   43.510   0.6812 0.000000 0.000000 
1 1 1    7    0   40 o   8.7860   2.4030   8.7860   2.4030   8.7860   2.4030 0.000000 0.000000 
1 1 1    7    0   41 o   7.3370   2.1420   7.3370   2.1420   7.3370   2.1420 0.000000 0.000000 
1 1 1    7    0   42 o   36.120   0.5623   36.120   0.5623   36.120   0.5623 0.000000 0.000000 
1 1 1    7    0   43 o   8.2630   1.9790   8.2630   1.9790   8.2630   1.9790 0.000000 0.000000 
1 1 1    7    0   45 o   15.120   1.2090   15.120   1.2090   15.120   1.2090 0.000000 0.000000 
1 1 1    7    0   46 o   20.140   0.9340   20.140   0.9340   20.140   0.9340 0.000000 0.000000 
1 1 1    7    1    0 o   34.990   0.3492   34.990   0.3492   34.990   0.3492 0.000000 0.000000 
1 1 1    7    1    1 o   62.690   0.3095   62.660   0.4371   62.730   0.4383 -0.7081000E-01 0.6190000 
1 1 1    7    1    2 o  195.100   0.8748  195.700   1.2410  194.500   1.2330 1.193000 1.750000 
1 1 1    7    1    3 o   86.360   0.4022   86.880   0.5724   85.830   0.5651 1.045000 0.8044000 
1 1 1    7    1    4 f  266.400   2.3830  267.300   3.3830  265.500   3.3590 1.820000 4.767000 
1 1 1    7    1    5 o   62.120   0.3073   62.310   0.4352   61.940   0.4339 0.3764000 0.6146000 
1 1 1    7    1    6 o  147.800   0.6670  147.800   0.9433  147.800   0.9434 -0.1628000E-01 1.334000 
1 1 1    7    1    7 o   5.9860   0.9873   5.7690   1.4520   6.2040   1.3380 -0.4358000 1.975000 
1 1 1    7    1    8 o  118.300   0.5388  118.900   0.7656  117.700   0.7584 1.115000 1.078000 
1 1 1    7    1    9 o   48.980   0.2702   48.880   0.3828   49.080   0.3813 -0.2087000 0.5403000 
1 1 1    7    1   10 o  260.600   1.2610  260.400   1.9050  260.900   1.6520 -0.5015000 2.521000 
1 1 1    7    1   11 o   52.970   0.2826   52.360   0.3950   53.580   0.4044 -1.222000 0.5653000 
1 1 1    7    1   12 o   45.990   0.2667   45.350   0.3771   46.620   0.3773 -1.270000 0.5335000 
1 1 1    7    1   13 o   19.680   0.3466   20.170   0.4838   19.180   0.4963 0.9941000 0.6931000 
1 1 1    7    1   14 f   64.870   0.3481   65.140   0.4579   64.600   0.5244 0.5361000 0.6962000 
1 1 1    7    1   15 o   82.800   0.3926   82.920   0.5564   82.680   0.5539 0.2448000 0.7851000 
1 1 1    7    1   16 o  234.900   1.0560  235.500   1.4980  234.200   1.4890 1.324000 2.112000 
1 1 1    7    1   17 o   48.840   0.2777   49.350   0.3972   48.330   0.3883 1.020000 0.5555000 
1 1 1    7    1   18 o   96.790   0.4499   97.230   0.6392   96.350   0.6334 0.8784000 0.8999000 
1 1 1    7    1   19 o   42.820   0.2687   42.340   0.3788   43.310   0.3812 -0.9655000 0.5375000 
1 1 1    7    1   20 o   46.450   0.2730   46.920   0.3880   45.980   0.3842 0.9476000 0.5461000 
1 1 1    7    1   21 o   77.580   0.3543   77.730   0.5290   77.440   0.4713 0.2904000 0.7085000 
1 1 1    7    1   22 o   96.830   0.4526   96.010   0.6354   97.650   0.6447 -1.635000 0.9051000 
1 1 1    7    1   23 o  166.700   0.7586  165.800   1.0670  167.500   1.0790 -1.632000 1.517000 
1 1 1    7    1   24 o  133.100   0.6114  133.300   0.8649  132.900   0.8644 0.3743000 1.223000 
1 1 1    7    1   25 o  126.600   0.5846  126.000   0.8221  127.300   0.8314 -1.317000 1.169000 
1 1 1    7    1   26 o   54.690   0.3343   55.130   0.4421   54.260   0.5016 0.8683000 0.6686000 
1 1 1    7    1   27 o   85.200   0.3915   85.860   0.5268   84.530   0.5794 1.328000 0.7831000 
1 1 1    7    1   28 o  135.800   0.6828  134.800   0.8859  136.800   1.0390 -2.007000 1.366000 
1 1 1    7    1   29 o  161.900   0.7505  160.300   1.0510  163.600   1.0710 -3.273000 1.501000 
1 1 1    7    1   30 o   46.310   0.3885   46.220   0.6310   46.400   0.4534 -0.1841000 0.7770000 
1 1 1    7    1   31 o   83.020   0.5321   83.480   0.8259   82.550   0.6713 0.9362000 1.064000 
1 1 1    7    1   32 o   78.320   0.7115   86.960   1.2220   69.670   0.7299 17.29000 1.423000 
1 1 1    7    1   33 o  112.500   0.9227  112.500   1.5060  112.500   1.0660 0.8202000E-02 1.845000 
1 1 1    7    1   34 o   29.020   0.7368   28.470   1.2760   29.570   0.7375 -1.105000 1.474000 
1 1 1    7    1   35 o   50.320   0.5867   50.070   0.9808   50.560   0.6440 -0.4895000 1.173000 
1 1 1    7    1   36 o   32.700   0.5377   31.800   0.8407   33.610   0.6707 -1.817000 1.075000 
1 1 1    7    1   37 o   75.300   0.5536   76.310   0.7961   74.280   0.7694 2.031000 1.107000 
1 1 1    7    1   38 o   55.290   0.5821   56.280   0.6960   54.300   0.9332 1.982000 1.164000 
1 1 1    7    1   39 o   11.420   1.4180   10.490   2.2300   12.340   1.7520 -1.853000 2.836000 
1 1 1    7    1   40 o   27.940   0.8242   27.940   0.8242  ?   ?       ?      ? 
1 1 1    7    1   41 o   9.1590   1.5470   10.750   1.9920   7.5690   2.3660 3.179000 3.093000 
1 1 1    7    1   42 o   13.200   1.0230   13.200   1.6090   13.190   1.2630 0.1039000E-01 2.046000 
1 1 1    7    1   43 o   42.990   0.4297   42.670   0.5214   43.310   0.6832 -0.6457000 0.8594000 
1 1 1    7    1   44 o   25.950   0.8639  ?   ?    25.950   0.8639      ?      ? 
1 1 1    7    1   45 o   46.480   0.4423   46.170   0.6010   46.790   0.6491 -0.6148000 0.8845000 
1 1 1    7    1   46 o   18.890   1.0560  ?   ?    18.890   1.0560      ?      ? 
1 1 1    7    2    0 o  193.200   1.2250  193.200   1.2250  193.200   1.2250 0.000000 0.000000 
1 1 1    7    2    1 o   13.200   0.4259   12.930   0.6299   13.480   0.5734 -0.5535000 0.8518000 
1 1 1    7    2    2 o  132.000   0.5976  131.200   0.8405  132.700   0.8497 -1.532000 1.195000 
1 1 1    7    2    3 o   45.510   0.2581   45.400   0.3633   45.630   0.3666 -0.2339000 0.5161000 
1 1 1    7    2    4 o   72.270   0.3457   72.250   0.4883   72.280   0.4895 -0.3062000E-01 0.6914000 
1 1 1    7    2    5 o  113.000   0.5155  113.200   0.7306  112.700   0.7274 0.5128000 1.031000 
1 1 1    7    2    6 o  260.200   1.8450  259.400   1.6420  261.000   3.3050 -1.630000 3.690000 
1 1 1    7    2    7 o   34.580   0.2506   34.850   0.3547   34.300   0.3541 0.5421000 0.5012000 
1 1 1    7    2    8 o   85.580   0.4003   85.710   0.5666   85.450   0.5657 0.2626000 0.8007000 
1 1 1    7    2    9 o   90.090   0.4194   90.800   0.5974   89.380   0.5889 1.424000 0.8389000 
1 1 1    7    2   10 o  107.300   0.4922  107.800   0.6985  106.900   0.6935 0.8564000 0.9843000 
1 1 1    7    2   11 o   84.120   0.3951   84.000   0.5577   84.240   0.5599 -0.2479000 0.7903000 
1 1 1    7    2   12 o   91.380   0.4254   91.890   0.6048   90.870   0.5986 1.018000 0.8509000 
1 1 1    7    2   13 o   24.660   0.2997   25.560   0.4190   23.760   0.4286 1.805000 0.5994000 
1 1 1    7    2   14 o   95.020   0.4416   95.560   0.6281   94.480   0.6209 1.085000 0.8832000 
1 1 1    7    2   15 o   53.900   0.2902   53.650   0.4097   54.160   0.4111 -0.5056000 0.5804000 
1 1 1    7    2   16 o  144.500   0.6561  144.800   0.9295  144.300   0.9261 0.5462000 1.312000 
1 1 1    7    2   17 o   54.400   0.2748   53.710   0.4082   55.080   0.3681 -1.366000 0.5497000 
1 1 1    7    2   18 o  161.800   0.6947  161.500   1.0340  162.100   0.9282 -0.5623000 1.389000 
1 1 1    7    2   19 o   56.110   0.2971   55.500   0.4170   56.720   0.4232 -1.222000 0.5942000 
1 1 1    7    2   20 o  121.700   0.5578  121.700   0.7883  121.800   0.7894 -0.1627000 1.116000 
1 1 1    7    2   21 o   41.610   0.2718   42.700   0.3876   40.520   0.3812 2.186000 0.5436000 
1 1 1    7    2   22 o  154.600   0.7039  155.400   1.0000  153.800   0.9908 1.568000 1.408000 
1 1 1    7    2   23 o  103.000   0.4807  103.400   0.6827  102.600   0.6770 0.7682000 0.9615000 
1 1 1    7    2   24 o  292.500   1.3230  293.200   1.8740  291.800   1.8690 1.428000 2.646000 
1 1 1    7    2   25 o   82.580   0.4006   82.380   0.5664   82.770   0.5666 -0.3850000 0.8011000 
1 1 1    7    2   26 o  180.000   0.8881  181.000   1.3480  178.900   1.1570 2.100000 1.776000 
1 1 1    7    2   27 f   47.650   0.3500   46.030   0.4907   49.280   0.4993 -3.258000 0.7000000 
1 1 1    7    2   28 o   33.120   0.4476   33.290   0.7147   32.960   0.5391 0.3312000 0.8952000 
1 1 1    7    2   29 o  136.600   0.6877  136.700   1.0410  136.600   0.8985 0.4172000E-01 1.375000 
1 1 1    7    2   30 o  106.600   0.5514  107.600   0.8411  105.600   0.7132 1.937000 1.103000 
1 1 1    7    2   31 o   87.340   0.4689   87.020   0.7098   87.670   0.6130 -0.6516000 0.9379000 
1 1 1    7    2   32 o   65.190   0.5011  ?   ?    65.190   0.5011      ?      ? 
1 1 1    7    2   33 o   67.570   0.5250   67.690   0.7624   67.440   0.7219 0.2490000 1.050000 
1 1 1    7    2   34 o   31.880   0.5827   31.150   0.9120   32.600   0.7255 -1.448000 1.165000 
1 1 1    7    2   35 o   90.020   0.6289   89.300   0.8880   90.740   0.8909 -1.445000 1.258000 
1 1 1    7    2   36 o  123.800   1.1630  123.800   1.1630  ?   ?       ?      ? 
1 1 1    7    2   37 o   24.210   0.6442   24.850   1.0450   23.570   0.7539 1.283000 1.288000 
1 1 1    7    2   38 o   55.490   0.4828   53.620   0.7010   57.360   0.6640 -3.737000 0.9655000 
1 1 1    7    2   39 o   53.310   0.4789   52.780   0.6819   53.840   0.6727 -1.061000 0.9579000 
1 1 1    7    2   40 o   39.520   0.4752   39.560   0.6763   39.480   0.6677 0.7907000E-01 0.9503000 
1 1 1    7    2   41 o   54.410   0.5669   54.200   0.6636   54.620   0.9194 -0.4195000 1.134000 
1 1 1    7    2   42 o   33.400   0.5942   32.800   0.7155   34.000   0.9488 -1.203000 1.188000 
1 1 1    7    2   43 o   52.490   0.5679   52.070   0.6591   52.920   0.9251 -0.8455000 1.136000 
1 1 1    7    2   44 o   28.530   1.1380  ?   ?    28.530   1.1380      ?      ? 
1 1 1    7    2   45 o   34.940   0.6015   34.940   0.6015  ?   ?       ?      ? 
1 1 1    7    2   46 o   41.840   0.6695  ?   ?    41.840   0.6695      ?      ? 
1 1 1    7    2   47 o   18.210   1.1400  ?   ?    18.210   1.1400      ?      ? 
1 1 1    7    3    0 o  179.400   1.1400  179.400   1.1400  179.400   1.1400 0.000000 0.000000 
1 1 1    7    3    1 o   20.720   0.3031   20.560   0.4161   20.880   0.4408 -0.3121000 0.6062000 
1 1 1    7    3    2 o  134.100   0.6067  134.500   0.8608  133.600   0.8553 0.9096000 1.213000 
1 1 1    7    3    3 o   25.070   0.2720   25.240   0.3803   24.910   0.3889 0.3271000 0.5439000 
1 1 1    7    3    4 o  132.700   0.6011  131.900   0.8451  133.500   0.8552 -1.613000 1.202000 
1 1 1    7    3    5 o   57.860   0.2960   57.460   0.4170   58.260   0.4201 -0.7998000 0.5919000 
1 1 1    7    3    6 o   92.520   0.4965   92.390   0.7019   92.650   0.7023 -0.2635000 0.9929000 
1 1 1    7    3    7 o   34.760   0.2771   34.520   0.4244   35.000   0.3565 -0.4819000 0.5543000 
1 1 1    7    3    8 o   89.570   0.4181   89.450   0.5908   89.690   0.5917 -0.2437000 0.8361000 
1 1 1    7    3    9 o   53.880   0.2842   53.660   0.4008   54.110   0.4032 -0.4466000 0.5685000 
1 1 1    7    3   10 o   43.570   0.3057   43.640   0.4361   43.500   0.4284 0.1364000 0.6114000 
1 1 1    7    3   11 o   76.150   0.3640   76.210   0.5157   76.090   0.5138 0.1233000 0.7279000 
1 1 1    7    3   12 o   55.210   0.2744   54.290   0.4050   56.120   0.3703 -1.830000 0.5487000 
1 1 1    7    3   13 o   56.780   0.2826   57.090   0.4240   56.480   0.3737 0.6144000 0.5652000 
1 1 1    7    3   14 o  119.600   0.5466  118.900   0.7684  120.300   0.7775 -1.406000 1.093000 
1 1 1    7    3   15 o   27.580   0.2922   27.020   0.4126   28.140   0.4138 -1.119000 0.5843000 
1 1 1    7    3   16 o  169.400   0.7652  168.600   1.0770  170.200   1.0870 -1.586000 1.530000 
1 1 1    7    3   17 o  139.000   0.6319  139.200   0.8948  138.800   0.8925 0.4052000 1.264000 
1 1 1    7    3   18 o  149.400   0.6779  150.100   0.9627  148.700   0.9547 1.362000 1.356000 
1 1 1    7    3   19 o   94.490   0.4412   94.200   0.6222   94.770   0.6258 -0.5716000 0.8825000 
1 1 1    7    3   20 f  146.000   0.6644  146.700   0.9439  145.300   0.9353 1.394000 1.329000 
1 1 1    7    3   21 o  108.800   0.5032  108.400   0.7093  109.200   0.7139 -0.8186000 1.006000 
1 1 1    7    3   22 o   98.280   0.4959   97.500   0.7455   99.070   0.6542 -1.578000 0.9918000 
1 1 1    7    3   23 o  157.800   0.8813  158.500   1.4430  157.200   1.0130 1.297000 1.763000 
1 1 1    7    3   24 o  146.700   0.8230  147.400   1.3480  145.900   0.9451 1.493000 1.646000 
1 1 1    7    3   25 o  154.000   0.8626  154.100   1.4080  154.000   0.9967 0.1358000 1.725000 
1 1 1    7    3   26 o  124.800   0.6265  127.100   0.9622  122.500   0.8027 4.576000 1.253000 
1 1 1    7    3   27 o   72.480   0.3693   71.870   0.5227   73.090   0.5217 -1.219000 0.7386000 
1 1 1    7    3   28 o   38.800   0.4753   38.630   0.7045   38.970   0.6381 -0.3398000 0.9506000 
1 1 1    7    3   29 o   62.510   0.3515   62.100   0.5030   62.930   0.4912 -0.8325000 0.7030000 
1 1 1    7    3   30 o  133.000   0.6217  132.100   0.8749  133.800   0.8834 -1.688000 1.243000 
1 1 1    7    3   31 o   35.750   0.4514   37.250   0.7408   34.250   0.5162 3.001000 0.9029000 
1 1 1    7    3   32 o   62.560   0.4593   63.190   0.7191   61.940   0.5715 1.256000 0.9185000 
1 1 1    7    3   33 o   97.560   0.5128   96.400   0.7673   98.720   0.6806 -2.313000 1.026000 
1 1 1    7    3   34 o   97.420   0.5842   97.570   0.9510   97.260   0.6787 0.3030000 1.168000 
1 1 1    7    3   35 o   54.340   0.4575   55.130   0.7216   53.550   0.5626 1.579000 0.9150000 
1 1 1    7    3   36 o   78.520   0.5218   78.710   0.8133   78.330   0.6539 0.3807000 1.044000 
1 1 1    7    3   37 o  103.500   0.6429  104.300   1.0010  102.600   0.8068 1.677000 1.286000 
1 1 1    7    3   38 o   60.260   0.4542   60.650   0.7132   59.870   0.5626 0.7837000 0.9084000 
1 1 1    7    3   39 o   43.740   0.4750   43.550   0.7060   43.930   0.6356 -0.3749000 0.9500000 
1 1 1    7    3   40 o   18.190   0.8132   20.120   1.1040   16.270   1.1940 3.852000 1.626000 
1 1 1    7    3   41 o   60.160   0.5966   60.650   0.6926   59.670   0.9716 0.9844000 1.193000 
1 1 1    7    3   42 o   42.220   0.5727   42.000   0.6697   42.450   0.9291 -0.4534000 1.145000 
1 1 1    7    3   43 f   40.520   0.5879   39.710   0.6800   41.330   0.9592 -1.620000 1.176000 
1 1 1    7    3   44 o   15.600   1.9780  ?   ?    15.600   1.9780      ?      ? 
1 1 1    7    3   45 o   26.710   0.7377   26.500   0.8174   26.930   1.2280 -0.4313000 1.475000 
1 1 1    7    3   46 f   18.870   0.9309   18.170   1.0780   19.580   1.5180 -1.402000 1.862000 
1 1 1    7    3   47 o   40.710   0.6563   38.870   0.9453   42.550   0.9107 -3.673000 1.313000 
1 1 1    7    3   48 o   16.570   1.3320  ?   ?    16.570   1.3320      ?      ? 
1 1 1    7    4    0 o  208.400   1.3220  208.400   1.3220  208.400   1.3220 0.000000 0.000000 
1 1 1    7    4    1 o   69.290   0.3370   69.200   0.4765   69.390   0.4766 -0.1934000 0.6739000 
1 1 1    7    4    2 o  119.100   0.5855  118.600   0.8820  119.600   0.7702 -1.004000 1.171000 
1 1 1    7    4    3 o   45.190   0.2646   45.650   0.3770   44.730   0.3713 0.9269000 0.5291000 
1 1 1    7    4    4 o   94.010   0.4358   93.440   0.6128   94.570   0.6197 -1.133000 0.8716000 
1 1 1    7    4    5 o   54.560   0.2863   53.700   0.3993   55.430   0.4102 -1.723000 0.5725000 
1 1 1    7    4    6 o   70.830   0.3970   71.240   0.5621   70.430   0.5609 0.8065000 0.7941000 
1 1 1    7    4    7 o   83.880   0.3954   83.550   0.5576   84.210   0.5607 -0.6587000 0.7908000 
1 1 1    7    4    8 f   83.630   0.3945   83.030   0.5547   84.240   0.5611 -1.216000 0.7890000 
1 1 1    7    4    9 o   71.850   0.3485   71.560   0.4902   72.150   0.4954 -0.5891000 0.6969000 
1 1 1    7    4   10 o   63.220   0.3442   63.530   0.5229   62.910   0.4478 0.6233000 0.6884000 
1 1 1    7    4   11 o   26.730   0.2894   26.750   0.4052   26.710   0.4132 0.4156000E-01 0.5787000 
1 1 1    7    4   12 o   56.720   0.3236   56.440   0.4906   57.000   0.4221 -0.5524000 0.6472000 
1 1 1    7    4   13 o   96.460   0.4486   96.560   0.6348   96.350   0.6339 0.2141000 0.8971000 
1 1 1    7    4   14 o  135.000   0.6141  134.800   0.8669  135.200   0.8701 -0.4746000 1.228000 
1 1 1    7    4   15 o   7.9740   0.8844   8.4540   1.1750   7.4950   1.3220 0.9585000 1.769000 
1 1 1    7    4   16 o  126.600   0.6251  127.100   0.9484  126.100   0.8147 1.025000 1.250000 
1 1 1    7    4   17 o   76.310   0.4002   76.220   0.6058   76.400   0.5233 -0.1773000 0.8005000 
1 1 1    7    4   18 o   54.770   0.3235   54.520   0.4932   55.010   0.4188 -0.4891000 0.6470000 
1 1 1    7    4   19 o   8.4630   0.9834   9.2320   1.4070   7.6950   1.3740 1.536000 1.967000 
1 1 1    7    4   20 o   62.060   0.3485   62.550   0.5324   61.570   0.4500 0.9801000 0.6971000 
1 1 1    7    4   21 o  156.200   0.8703  156.600   1.4240  155.900   1.0020 0.6591000 1.741000 
1 1 1    7    4   22 o  110.100   0.5514  110.200   0.8352  110.000   0.7202 0.1999000 1.103000 
1 1 1    7    4   23 o   83.420   0.4919   82.050   0.7977   84.790   0.5758 -2.738000 0.9838000 
1 1 1    7    4   24 o  124.300   0.5740  124.900   0.8155  123.800   0.8080 1.167000 1.148000 
1 1 1    7    4   25 o  122.300   0.5669  122.900   0.8058  121.700   0.7975 1.205000 1.134000 
1 1 1    7    4   26 o  189.400   0.8622  190.500   1.2260  188.300   1.2130 2.171000 1.724000 
1 1 1    7    4   27 o   48.180   0.3429   46.270   0.5214   50.090   0.4454 -3.821000 0.6857000 
1 1 1    7    4   28 o   95.110   0.4942   95.720   0.7503   94.500   0.6433 1.225000 0.9884000 
1 1 1    7    4   29 f   59.300   0.3860   58.930   0.5943   59.670   0.4929 -0.7456000 0.7721000 
1 1 1    7    4   30 o   86.090   0.4624   85.350   0.6968   86.830   0.6080 -1.484000 0.9247000 
1 1 1    7    4   31 o   76.430   0.3984   75.820   0.5664   77.030   0.5605 -1.207000 0.7969000 
1 1 1    7    4   32 o   66.110   0.3962   67.110   0.6016   65.110   0.5157 2.000000 0.7924000 
1 1 1    7    4   33 o  132.800   0.5938  132.500   0.8864  133.100   0.7904 -0.5683000 1.188000 
1 1 1    7    4   34 o   62.910   0.3749   62.870   0.5975   62.950   0.4529 -0.8105000E-01 0.7497000 
1 1 1    7    4   35 o   53.190   0.3736   53.010   0.5711   53.370   0.4819 -0.3600000 0.7472000 
1 1 1    7    4   36 o   31.550   0.4783   30.850   0.7007   32.250   0.6514 -1.395000 0.9567000 
1 1 1    7    4   37 o   69.320   0.5335   69.750   0.7642   68.890   0.7448 0.8549000 1.067000 
1 1 1    7    4   38 o   40.650   0.5038   40.220   0.7355   41.090   0.6887 -0.8714000 1.008000 
1 1 1    7    4   39 o   73.320   0.5437   73.000   0.7723   73.640   0.7656 -0.6401000 1.087000 
1 1 1    7    4   40 o   26.520   0.6112   26.270   0.9156   26.770   0.8099 -0.4963000 1.222000 
1 1 1    7    4   41 o   37.990   0.4911   38.240   0.7188   37.730   0.6694 0.5087000 0.9823000 
1 1 1    7    4   42 o   50.380   0.4676   49.960   0.6694   50.800   0.6531 -0.8464000 0.9352000 
1 1 1    7    4   43 o   33.230   0.5119   33.500   0.7503   32.950   0.6967 0.5499000 1.024000 
1 1 1    7    4   44 o   13.250   1.4830   13.310   1.6430   13.190   2.4700 0.1203000 2.967000 
1 1 1    7    4   45 o   19.960   0.9957   20.120   1.0980   19.790   1.6610 0.3300000 1.991000 
1 1 1    7    4   46 o   50.620   0.5721   49.960   0.6551   51.270   0.9380 -1.320000 1.144000 
1 1 1    7    4   47 o   33.160   0.7405   31.730   1.0550   34.600   1.0390 -2.865000 1.481000 
1 1 1    7    4   48 o   10.320   1.7070   6.2090   2.6670   14.420   2.1310 -8.213000 3.414000 
1 1 1    7    4   49 o   51.890   0.9586  ?   ?    51.890   0.9586      ?      ? 
1 1 1    7    5    0 o   59.680   0.4304   59.680   0.4304   59.680   0.4304 0.000000 0.000000 
1 1 1    7    5    1 o   59.380   0.3054   59.890   0.4334   58.870   0.4303 1.023000 0.6107000 
1 1 1    7    5    2 o  231.100   1.1170  232.500   1.4730  229.700   1.6800 2.793000 2.235000 
1 1 1    7    5    3 o   61.170   0.3113   61.150   0.4428   61.180   0.4376 -0.3128000E-01 0.6225000 
1 1 1    7    5    4 o   42.520   0.2642   42.760   0.3707   42.270   0.3765 0.4911000 0.5284000 
1 1 1    7    5    5 o   52.450   0.3082   52.150   0.3995   52.740   0.4694 -0.5876000 0.6164000 
1 1 1    7    5    6 o  199.400   0.8955  199.000   1.2640  199.900   1.2690 -0.8985000 1.791000 
1 1 1    7    5    7 o   71.800   0.3504   72.200   0.4982   71.410   0.4928 0.7851000 0.7008000 
1 1 1    7    5    8 o  113.900   0.5223  114.500   0.7428  113.300   0.7345 1.253000 1.045000 
1 1 1    7    5    9 o   64.510   0.3259   65.030   0.4657   64.000   0.4561 1.029000 0.6519000 
1 1 1    7    5   10 o  144.500   0.6547  144.800   0.9279  144.300   0.9238 0.5534000 1.309000 
1 1 1    7    5   11 o   89.430   0.4201   89.230   0.5937   89.630   0.5945 -0.3996000 0.8401000 
1 1 1    7    5   12 o   99.930   0.4638   98.980   0.6508  100.900   0.6610 -1.888000 0.9276000 
1 1 1    7    5   13 o  106.400   0.4914  106.800   0.6985  105.900   0.6912 0.9335000 0.9827000 
1 1 1    7    5   14 o  173.600   0.7835  173.800   1.1100  173.400   1.1070 0.4263000 1.567000 
1 1 1    7    5   15 o   45.020   0.2825   45.380   0.4098   44.670   0.3891 0.7044000 0.5651000 
1 1 1    7    5   16 o   51.710   0.3403   52.380   0.4844   51.040   0.4779 1.345000 0.6805000 
1 1 1    7    5   17 o   17.230   0.4600   17.320   0.6699   17.140   0.6305 0.1777000 0.9200000 
1 1 1    7    5   18 o   44.790   0.3089   44.750   0.4736   44.830   0.3969 -0.8147000E-01 0.6179000 
1 1 1    7    5   19 o   67.900   0.3704   67.020   0.5567   68.790   0.4888 -1.766000 0.7408000 
1 1 1    7    5   20 o  204.300   0.9960  205.000   1.5100  203.600   1.2990 1.364000 1.992000 
1 1 1    7    5   21 o   69.970   0.3789   69.280   0.5691   70.660   0.5004 -1.379000 0.7578000 
1 1 1    7    5   22 o  165.500   0.7512  165.400   1.0620  165.500   1.0630 -0.1551000 1.502000 
1 1 1    7    5   23 o   28.380   0.4135   28.630   0.5916   28.130   0.5778 0.5079000 0.8269000 
1 1 1    7    5   24 o  263.200   1.1880  264.600   1.6880  261.700   1.6720 2.868000 2.376000 
1 1 1    7    5   25 o   31.980   0.4249   31.040   0.6163   32.920   0.5852 -1.873000 0.8499000 
1 1 1    7    5   26 o  132.800   0.6129  133.500   0.8715  132.000   0.8621 1.491000 1.226000 
1 1 1    7    5   27 o   93.460   0.4502   92.870   0.6355   94.050   0.6379 -1.184000 0.9005000 
1 1 1    7    5   28 o   61.380   0.3772   62.370   0.5706   60.400   0.4936 1.964000 0.7544000 
1 1 1    7    5   29 o  116.100   0.5473  116.400   0.7758  115.900   0.7722 0.5533000 1.095000 
1 1 1    7    5   30 o   36.970   0.4168   37.450   0.6234   36.490   0.5533 0.9546000 0.8335000 
1 1 1    7    5   31 f  158.800   0.6952  158.300   1.0340  159.300   0.9296 -1.062000 1.390000 
1 1 1    7    5   32 o   54.270   0.3383   54.670   0.5081   53.860   0.4467 0.8149000 0.6765000 
1 1 1    7    5   33 o   91.380   0.4525   90.600   0.6379   92.170   0.6418 -1.573000 0.9049000 
1 1 1    7    5   34 o   13.880   0.8617   14.000   1.2200   13.770   1.2170 0.2334000 1.723000 
1 1 1    7    5   35 o   53.370   0.3788   53.480   0.5826   53.260   0.4845 0.2185000 0.7577000 
1 1 1    7    5   36 o   93.820   0.5948   94.350   0.9255   93.280   0.7475 1.071000 1.190000 
1 1 1    7    5   37 o   54.030   0.4015   54.060   0.5704   54.000   0.5652 0.5975000E-01 0.8030000 
1 1 1    7    5   38 o   20.160   0.6655   20.920   0.9386   19.390   0.9438 1.528000 1.331000 
1 1 1    7    5   39 o   65.880   0.4223   65.690   0.5994   66.070   0.5950 -0.3844000 0.8445000 
1 1 1    7    5   40 o   26.030   0.6562   26.320   0.9434   25.740   0.9125 0.5811000 1.312000 
1 1 1    7    5   41 o   63.340   0.5068   63.160   0.7184   63.510   0.7151 -0.3485000 1.014000 
1 1 1    7    5   42 f   50.780   0.4847   49.820   0.6873   51.730   0.6837 -1.917000 0.9694000 
1 1 1    7    5   43 o   13.410   1.1600   14.090   1.5930   12.720   1.6880 1.367000 2.321000 
1 1 1    7    5   44 o   29.120   0.5708   29.580   0.8254   28.670   0.7885 0.9070000 1.142000 
1 1 1    7    5   45 o   30.280   0.5585   30.070   0.8156   30.490   0.7632 -0.4152000 1.117000 
1 1 1    7    5   46 f   20.900   0.9199   21.070   1.0490   20.740   1.5120 0.3216000 1.840000 
1 1 1    7    5   47 o   30.660   0.6967   29.770   0.7838   31.560   1.1520 -1.793000 1.393000 
1 1 1    7    5   48 o   32.900   0.8022   35.480   1.0820   30.330   1.1840 5.152000 1.604000 
1 1 1    7    5   49 o   26.240   0.9489   26.300   1.3200   26.190   1.3630 0.1070000 1.898000 
1 1 1    7    5   50 f   17.550   1.3100   15.830   1.9980   19.270   1.6940 -3.437000 2.619000 
1 1 1    7    5   51 o   24.880   1.1920  ?   ?    24.880   1.1920      ?      ? 
1 1 1    7    6    0 o   15.070   0.6623   15.070   0.6623   15.070   0.6623 0.000000 0.000000 
1 1 1    7    6    1 o   30.360   0.2877   30.020   0.3959   30.690   0.4177 -0.6663000 0.5755000 
1 1 1    7    6    2 o   97.130   0.4523   97.670   0.6427   96.590   0.6365 1.081000 0.9045000 
1 1 1    7    6    3 o   54.510   0.2989   54.860   0.4239   54.160   0.4216 0.6994000 0.5979000 
1 1 1    7    6    4 o  112.200   0.5162  112.900   0.7335  111.600   0.7266 1.245000 1.032000 
1 1 1    7    6    5 o   50.060   0.3072   50.850   0.4064   49.260   0.4609 1.595000 0.6145000 
1 1 1    7    6    6 o  174.900   0.8509  175.400   1.1170  174.500   1.2830 0.9690000 1.702000 
1 1 1    7    6    7 o   79.990   0.3830   80.320   0.5447   79.660   0.5385 0.6657000 0.7659000 
1 1 1    7    6    8 o   85.780   0.4069   85.060   0.5722   86.500   0.5786 -1.440000 0.8138000 
1 1 1    7    6    9 f   68.060   0.3407   67.860   0.4828   68.260   0.4810 -0.4069000 0.6815000 
1 1 1    7    6   10 o   53.610   0.3211   53.830   0.4242   53.390   0.4823 0.4472000 0.6423000 
1 1 1    7    6   11 o   15.360   0.5079   15.050   0.7715   15.680   0.6607 -0.6288000 1.016000 
1 1 1    7    6   12 o  122.700   0.5613  122.000   0.7904  123.300   0.7973 -1.280000 1.123000 
1 1 1    7    6   13 o   23.810   0.3505   23.800   0.5024   23.810   0.4888 -0.6557000E-02 0.7009000 
1 1 1    7    6   14 o  105.800   0.4902  105.100   0.6902  106.400   0.6962 -1.256000 0.9803000 
1 1 1    7    6   15 o   69.860   0.3781   69.610   0.5729   70.110   0.4936 -0.5048000 0.7562000 
1 1 1    7    6   16 o   63.390   0.3276   62.260   0.4594   64.530   0.4672 -2.268000 0.6553000 
1 1 1    7    6   17 o   59.430   0.3170   59.240   0.4499   59.610   0.4468 -0.3667000 0.6340000 
1 1 1    7    6   18 o   73.140   0.3424   74.000   0.4621   72.280   0.5054 1.718000 0.6849000 
1 1 1    7    6   19 o   43.450   0.2915   43.980   0.4166   42.920   0.4078 1.054000 0.5830000 
1 1 1    7    6   20 o  101.900   0.4756  101.200   0.6681  102.600   0.6770 -1.398000 0.9512000 
1 1 1    7    6   21 f  123.400   0.5682  125.000   0.8131  121.800   0.7938 3.210000 1.136000 
1 1 1    7    6   22 o   63.010   0.3331   63.050   0.4717   62.960   0.4706 0.9485000E-01 0.6663000 
1 1 1    7    6   23 o  135.900   0.6231  135.300   0.8779  136.400   0.8845 -1.100000 1.246000 
1 1 1    7    6   24 o  181.000   0.8213  180.900   1.1610  181.100   1.1620 -0.1615000 1.643000 
1 1 1    7    6   25 f  102.100   0.4826  103.300   0.6884  100.900   0.6764 2.369000 0.9651000 
1 1 1    7    6   26 o  128.700   0.7286  128.000   1.1850  129.500   0.8478 -1.530000 1.457000 
1 1 1    7    6   27 o  151.400   0.6586  150.900   0.9789  152.000   0.8815 -1.119000 1.317000 
1 1 1    7    6   28 o  145.800   0.6372  145.900   0.9505  145.700   0.8490 0.1572000 1.274000 
1 1 1    7    6   29 o  137.100   0.6038  137.500   0.9021  136.800   0.8029 0.6341000 1.208000 
1 1 1    7    6   30 o   82.000   0.5413   80.350   0.8288   83.650   0.6965 -3.294000 1.083000 
1 1 1    7    6   31 o  111.000   0.5297  110.700   0.7481  111.200   0.7500 -0.4520000 1.059000 
1 1 1    7    6   32 o   23.470   0.5620   23.680   0.7901   23.260   0.7994 0.4152000 1.124000 
1 1 1    7    6   33 o   62.510   0.3684   62.060   0.5210   62.950   0.5210 -0.8957000 0.7368000 
1 1 1    7    6   34 o   92.050   0.4567   91.910   0.6457   92.190   0.6461 -0.2783000 0.9135000 
1 1 1    7    6   35 o   35.690   0.4393   35.950   0.6196   35.440   0.6231 0.5165000 0.8787000 
1 1 1    7    6   36 o   72.430   0.3887   71.970   0.5485   72.890   0.5510 -0.9267000 0.7774000 
1 1 1    7    6   37 o   69.660   0.4396   69.510   0.6227   69.810   0.6207 -0.2964000 0.8792000 
1 1 1    7    6   38 f   62.250   0.4175   62.010   0.5917   62.480   0.5892 -0.4657000 0.8350000 
1 1 1    7    6   39 o   58.930   0.4117   57.930   0.5800   59.940   0.5844 -2.003000 0.8234000 
1 1 1    7    6   40 o   51.530   0.3988   51.830   0.5643   51.230   0.5637 0.6018000 0.7976000 
1 1 1    7    6   41 o   4.3440   1.3690   4.7650   2.0410   3.9240   1.8270 0.8415000 2.739000 
1 1 1    7    6   42 o   49.900   0.4917   49.140   0.6990   50.670   0.6917 -1.530000 0.9833000 
1 1 1    7    6   43 o   21.230   0.7722   21.410   1.0970   21.050   1.0870 0.3656000 1.544000 
1 1 1    7    6   44 o   13.140   1.2570   13.030   1.8400   13.260   1.7140 -0.2275000 2.514000 
1 1 1    7    6   45 o   42.940   0.4996   42.850   0.7066   43.030   0.7065 -0.1791000 0.9993000 
1 1 1    7    6   46 o   28.050   0.5955   28.340   0.8529   27.760   0.8312 0.5838000 1.191000 
1 1 1    7    6   47 o   39.520   0.5000   41.170   0.7097   37.870   0.7045 3.294000 1.000000 
1 1 1    7    6   48 o   24.320   0.9423   15.290   1.4930   33.360   1.1500 -18.07000 1.885000 
1 1 1    7    6   49 o   52.160   0.7144   51.660   1.0040   52.660   1.0160 -0.9967000 1.429000 
1 1 1    7    6   50 o   26.640   0.9923   25.730   1.4400   27.540   1.3660 -1.815000 1.985000 
1 1 1    7    6   51 o   8.9040   2.1470   8.7580   3.0260   9.0510   3.0460 -0.2932000 4.293000 
1 1 1    7    6   52 o   22.440   0.9586   21.880   1.3520   23.000   1.3600 -1.114000 1.917000 
1 1 1    7    7    1 o   48.500   0.4096   48.500   0.4096   48.500   0.4096 0.000000 0.000000 
1 1 1    7    7    3 o   76.820   0.5314   76.820   0.5314   76.820   0.5314 0.000000 0.000000 
1 1 1    7    7    4 o  238.200   1.5100  238.200   1.5100  238.200   1.5100 0.000000 0.000000 
1 1 1    7    7    5 o   47.750   0.4174   47.750   0.4174   47.750   0.4174 0.000000 0.000000 
1 1 1    7    7    7 o   62.710   0.4618   62.710   0.4618   62.710   0.4618 0.000000 0.000000 
1 1 1    7    7    8 o   10.070   1.0660   10.070   1.0660   10.070   1.0660 0.000000 0.000000 
1 1 1    7    7    9 f   17.230   0.6586   17.230   0.6586   17.230   0.6586 0.000000 0.000000 
1 1 1    7    7   10 o   48.650   0.4135   48.650   0.4135   48.650   0.4135 0.000000 0.000000 
1 1 1    7    7   11 o   61.680   0.5260   61.680   0.5260   61.680   0.5260 0.000000 0.000000 
1 1 1    7    7   12 o   31.050   0.4888   31.050   0.4888   31.050   0.4888 0.000000 0.000000 
1 1 1    7    7   13 o   86.660   0.5839   86.660   0.5839   86.660   0.5839 0.000000 0.000000 
1 1 1    7    7   14 o  134.900   0.8702  134.900   0.8702  134.900   0.8702 0.000000 0.000000 
1 1 1    7    7   15 o   64.800   0.4730   64.800   0.4730   64.800   0.4730 0.000000 0.000000 
1 1 1    7    7   16 o   20.710   0.5997   20.710   0.5997   20.710   0.5997 0.000000 0.000000 
1 1 1    7    7   17 o   66.100   0.4801   66.100   0.4801   66.100   0.4801 0.000000 0.000000 
1 1 1    7    7   18 o   75.190   0.6086   75.190   0.6086   75.190   0.6086 0.000000 0.000000 
1 1 1    7    7   19 o   16.670   0.7189   16.670   0.7189   16.670   0.7189 0.000000 0.000000 
1 1 1    7    7   20 o  116.700   0.7635  116.700   0.7635  116.700   0.7635 0.000000 0.000000 
1 1 1    7    7   21 o   50.690   0.4420   50.690   0.4420   50.690   0.4420 0.000000 0.000000 
1 1 1    7    7   22 o  119.800   0.7006  119.800   0.7006  119.800   0.7006 0.000000 0.000000 
1 1 1    7    7   23 o  218.400   1.3930  218.400   1.3930  218.400   1.3930 0.000000 0.000000 
1 1 1    7    7   24 o  143.500   0.8313  143.500   0.8313  143.500   0.8313 0.000000 0.000000 
1 1 1    7    7   25 f   7.2090   1.7820   7.2090   1.7820   7.2090   1.7820 0.000000 0.000000 
1 1 1    7    7   26 o   43.600   0.4806   43.600   0.4806   43.600   0.4806 0.000000 0.000000 
1 1 1    7    7   27 o  153.400   0.9948  153.400   0.9948  153.400   0.9948 0.000000 0.000000 
1 1 1    7    7   28 f   21.480   0.8615   21.480   0.8615   21.480   0.8615 0.000000 0.000000 
1 1 1    7    7   29 o  278.200   1.7790  278.200   1.7790  278.200   1.7790 0.000000 0.000000 
1 1 1    7    7   30 o  146.400   1.1080  146.400   1.1080  146.400   1.1080 0.000000 0.000000 
1 1 1    7    7   31 o  115.400   0.7755  115.400   0.7755  115.400   0.7755 0.000000 0.000000 
1 1 1    7    7   32 o   13.630   1.3980   13.630   1.3980   13.630   1.3980 0.000000 0.000000 
1 1 1    7    7   33 o   32.910   0.6252   32.910   0.6252   32.910   0.6252 0.000000 0.000000 
1 1 1    7    7   34 o   87.960   0.6295   87.960   0.6295   87.960   0.6295 0.000000 0.000000 
1 1 1    7    7   35 o   72.990   0.5584   72.990   0.5584   72.990   0.5584 0.000000 0.000000 
1 1 1    7    7   36 o   19.940   1.0760   19.940   1.0760   19.940   1.0760 0.000000 0.000000 
1 1 1    7    7   37 o   54.740   0.5911   54.740   0.5911   54.740   0.5911 0.000000 0.000000 
1 1 1    7    7   38 o   72.380   0.5522   72.380   0.5522   72.380   0.5522 0.000000 0.000000 
1 1 1    7    7   39 o   33.100   0.6899   33.100   0.6899   33.100   0.6899 0.000000 0.000000 
1 1 1    7    7   40 o   56.430   0.5788   56.430   0.5788   56.430   0.5788 0.000000 0.000000 
1 1 1    7    7   41 o   12.200   1.6110   12.200   1.6110   12.200   1.6110 0.000000 0.000000 
1 1 1    7    7   42 o   5.5730   2.2250   5.5730   2.2250   5.5730   2.2250 0.000000 0.000000 
1 1 1    7    7   43 o   19.230   0.9738   19.230   0.9738   19.230   0.9738 0.000000 0.000000 
1 1 1    7    7   44 o   17.210   1.4240   17.210   1.4240   17.210   1.4240 0.000000 0.000000 
1 1 1    7    7   45 o   41.340   0.7364   41.340   0.7364   41.340   0.7364 0.000000 0.000000 
1 1 1    7    7   46 o   5.4120   2.3360   5.4120   2.3360   5.4120   2.3360 0.000000 0.000000 
1 1 1    7    7   47 o   4.6890   2.1570   4.6890   2.1570   4.6890   2.1570 0.000000 0.000000 
1 1 1    7    7   48 o   14.020   1.8010   14.020   1.8010   14.020   1.8010 0.000000 0.000000 
1 1 1    7    7   49 o   10.100   2.3420   10.100   2.3420   10.100   2.3420 0.000000 0.000000 
1 1 1    7    7   50 o   38.260   1.1210   38.260   1.1210   38.260   1.1210 0.000000 0.000000 
1 1 1    7    7   51 o   5.0040   2.4070   5.0040   2.4070   5.0040   2.4070 0.000000 0.000000 
1 1 1    7    7   52 o   37.510   1.0830   37.510   1.0830   37.510   1.0830 0.000000 0.000000 
1 1 1    7    7   53 o   3.9840   1.9490   3.9840   1.9490   3.9840   1.9490 0.000000 0.000000 
1 1 1    7    7   54 o   4.2160   2.0450   4.2160   2.0450   4.2160   2.0450 0.000000 0.000000 
1 1 1    8    0    0 o  143.600   1.2990  143.600   1.2990  143.600   1.2990 0.000000 0.000000 
1 1 1    8    0    1 o   9.2620   0.9350   9.2620   0.9350   9.2620   0.9350 0.000000 0.000000 
1 1 1    8    0    2 o  154.900   0.9879  154.900   0.9879  154.900   0.9879 0.000000 0.000000 
1 1 1    8    0    3 f   18.490   0.5064   18.490   0.5064   18.490   0.5064 0.000000 0.000000 
1 1 1    8    0    4 o   9.7110   0.8970   9.7110   0.8970   9.7110   0.8970 0.000000 0.000000 
1 1 1    8    0    5 o   9.2810   0.9435   9.2810   0.9435   9.2810   0.9435 0.000000 0.000000 
1 1 1    8    0    6 o   12.850   0.7255   12.850   0.7255   12.850   0.7255 0.000000 0.000000 
1 1 1    8    0    7 o   51.910   0.4018   51.910   0.4018   51.910   0.4018 0.000000 0.000000 
1 1 1    8    0    8 o   23.900   0.4490   23.900   0.4490   23.900   0.4490 0.000000 0.000000 
1 1 1    8    0    9 o  118.200   0.7636  118.200   0.7636  118.200   0.7636 0.000000 0.000000 
1 1 1    8    0   10 o   73.210   0.5014   73.210   0.5014   73.210   0.5014 0.000000 0.000000 
1 1 1    8    0   11 o   48.440   0.3946   48.440   0.3946   48.440   0.3946 0.000000 0.000000 
1 1 1    8    0   12 o   90.530   0.5992   90.530   0.5992   90.530   0.5992 0.000000 0.000000 
1 1 1    8    0   13 o   68.130   0.4779   68.130   0.4779   68.130   0.4779 0.000000 0.000000 
1 1 1    8    0   14 o   70.250   0.4910   70.250   0.4910   70.250   0.4910 0.000000 0.000000 
1 1 1    8    0   15 o  136.900   0.8807  136.900   0.8807  136.900   0.8807 0.000000 0.000000 
1 1 1    8    0   16 o   94.990   0.6280   94.990   0.6280   94.990   0.6280 0.000000 0.000000 
1 1 1    8    0   17 o  137.200   0.8832  137.200   0.8832  137.200   0.8832 0.000000 0.000000 
1 1 1    8    0   18 o  141.000   0.9073  141.000   0.9073  141.000   0.9073 0.000000 0.000000 
1 1 1    8    0   19 o   71.870   0.4992   71.870   0.4992   71.870   0.4992 0.000000 0.000000 
1 1 1    8    0   20 o   15.710   0.6762   15.710   0.6762   15.710   0.6762 0.000000 0.000000 
1 1 1    8    0   21 o   36.890   0.4054   36.890   0.4054   36.890   0.4054 0.000000 0.000000 
1 1 1    8    0   22 o   42.800   0.4709   42.800   0.4709   42.800   0.4709 0.000000 0.000000 
1 1 1    8    0   23 o  162.400   1.0440  162.400   1.0440  162.400   1.0440 0.000000 0.000000 
1 1 1    8    0   24 o  162.600   1.0480  162.600   1.0480  162.600   1.0480 0.000000 0.000000 
1 1 1    8    0   25 o  207.500   1.3310  207.500   1.3310  207.500   1.3310 0.000000 0.000000 
1 1 1    8    0   26 o   93.840   0.5677   93.840   0.5677   93.840   0.5677 0.000000 0.000000 
1 1 1    8    0   27 o   66.660   0.4488   66.660   0.4488   66.660   0.4488 0.000000 0.000000 
1 1 1    8    0   28 o   87.460   0.6047   87.460   0.6047   87.460   0.6047 0.000000 0.000000 
1 1 1    8    0   29 o  135.800   0.8921  135.800   0.8921  135.800   0.8921 0.000000 0.000000 
1 1 1    8    0   30 o   22.240   0.8808   22.240   0.8808   22.240   0.8808 0.000000 0.000000 
1 1 1    8    0   31 o   65.830   0.5114   65.830   0.5114   65.830   0.5114 0.000000 0.000000 
1 1 1    8    0   32 o   7.5530   2.5450   7.5530   2.5450   7.5530   2.5450 0.000000 0.000000 
1 1 1    8    0   33 o   17.380   1.1990   17.380   1.1990   17.380   1.1990 0.000000 0.000000 
1 1 1    8    0   34 o   41.210   0.6702   41.210   0.6702   41.210   0.6702 0.000000 0.000000 
1 1 1    8    0   35 o   38.610   0.6710   38.610   0.6710   38.610   0.6710 0.000000 0.000000 
1 1 1    8    0   36 o  105.000   1.0090  105.000   1.0090  105.000   1.0090 0.000000 0.000000 
1 1 1    8    0   37 o   12.690   2.7070   12.690   2.7070   12.690   2.7070 0.000000 0.000000 
1 1 1    8    0   38 o   9.9960   2.9690   9.9960   2.9690   9.9960   2.9690 0.000000 0.000000 
1 1 1    8    0   39 o   10.060   2.8680   10.060   2.8680   10.060   2.8680 0.000000 0.000000 
1 1 1    8    0   40 o   40.720   0.9664   40.720   0.9664   40.720   0.9664 0.000000 0.000000 
1 1 1    8    0   41 o   26.190   0.8929   26.190   0.8929   26.190   0.8929 0.000000 0.000000 
1 1 1    8    0   42 o   59.190   0.7103   59.190   0.7103   59.190   0.7103 0.000000 0.000000 
1 1 1    8    0   43 o   44.520   0.7067   44.520   0.7067   44.520   0.7067 0.000000 0.000000 
1 1 1    8    0   44 o   24.250   0.9691   24.250   0.9691   24.250   0.9691 0.000000 0.000000 
1 1 1    8    0   45 o   5.7580   2.1540   5.7580   2.1540   5.7580   2.1540 0.000000 0.000000 
1 1 1    8    0   46 o   16.790   1.2730   16.790   1.2730   16.790   1.2730 0.000000 0.000000 
1 1 1    8    0   47 o   4.8070   2.1380   4.8070   2.1380   4.8070   2.1380 0.000000 0.000000 
1 1 1    8    0   48 f   37.830   0.6797   37.830   0.6797   37.830   0.6797 0.000000 0.000000 
1 1 1    8    1    0 o  130.000   0.8348  130.000   0.8348  130.000   0.8348 0.000000 0.000000 
1 1 1    8    1    1 o   63.210   0.3172   62.970   0.4470   63.450   0.4501 -0.4762000 0.6344000 
1 1 1    8    1    2 o  275.600   3.4860  275.600   3.4860  ?   ?       ?      ? 
1 1 1    8    1    3 o  103.900   0.4782  104.100   0.6774  103.700   0.6751 0.3687000 0.9564000 
1 1 1    8    1    4 o  133.300   0.6045  133.400   0.8553  133.200   0.8545 0.1302000 1.209000 
1 1 1    8    1    5 o   79.530   0.3779   79.720   0.5360   79.330   0.5329 0.3988000 0.7558000 
1 1 1    8    1    6 o  164.400   0.7410  163.000   1.0390  165.800   1.0560 -2.762000 1.482000 
1 1 1    8    1    7 o   31.280   0.2739   30.810   0.3914   31.750   0.3832 -0.9385000 0.5478000 
1 1 1    8    1    8 o  145.800   0.6596  146.200   0.9355  145.400   0.9301 0.8209000 1.319000 
1 1 1    8    1    9 o   27.750   0.2880   27.690   0.4114   27.800   0.4030 -0.1077000 0.5759000 
1 1 1    8    1   10 o  243.000   1.0890  242.700   1.5390  243.300   1.5420 -0.5996000 2.179000 
1 1 1    8    1   11 o   47.960   0.2792   47.940   0.3950   47.980   0.3946 -0.4493000E-01 0.5583000 
1 1 1    8    1   12 o  112.000   0.5136  112.100   0.7271  111.900   0.7255 0.1994000 1.027000 
1 1 1    8    1   13 o   29.430   0.2838   30.080   0.3972   28.770   0.4054 1.312000 0.5675000 
1 1 1    8    1   14 o   73.640   0.3584   73.780   0.5071   73.500   0.5067 0.2838000 0.7168000 
1 1 1    8    1   15 o   73.940   0.3606   73.690   0.5093   74.180   0.5106 -0.4917000 0.7212000 
1 1 1    8    1   16 o  127.500   0.5822  127.100   0.8206  128.000   0.8261 -0.9113000 1.164000 
1 1 1    8    1   17 o   48.880   0.2858   48.640   0.4046   49.130   0.4039 -0.4844000 0.5717000 
1 1 1    8    1   18 o   56.660   0.3036   56.850   0.4295   56.470   0.4293 0.3768000 0.6073000 
1 1 1    8    1   19 o   64.440   0.3277   63.980   0.4617   64.900   0.4652 -0.9178000 0.6554000 
1 1 1    8    1   20 o   78.740   0.3804   78.070   0.5344   79.400   0.5414 -1.324000 0.7607000 
1 1 1    8    1   21 o   55.400   0.3053   55.050   0.4307   55.760   0.4327 -0.7117000 0.6105000 
1 1 1    8    1   22 o   94.060   0.4439   93.610   0.6255   94.500   0.6299 -0.8815000 0.8877000 
1 1 1    8    1   23 o  101.300   0.4505  101.600   0.6735  101.000   0.5983 0.6166000 0.9009000 
1 1 1    8    1   24 o   47.170   0.3493   48.300   0.4969   46.050   0.4910 2.251000 0.6986000 
1 1 1    8    1   25 o  133.800   0.6159  133.400   0.8677  134.300   0.8743 -0.9485000 1.232000 
1 1 1    8    1   26 o  183.600   0.9051  186.500   1.3840  180.800   1.1660 5.640000 1.810000 
1 1 1    8    1   27 f  130.300   0.6030  131.100   0.8574  129.600   0.8479 1.538000 1.206000 
1 1 1    8    1   28 o   48.520   0.3534   47.490   0.5392   49.540   0.4569 -2.045000 0.7067000 
1 1 1    8    1   29 o  127.100   0.5620  127.200   0.7500  127.000   0.8371 0.2369000 1.124000 
1 1 1    8    1   30 f  111.100   0.6068  113.900   0.8747  108.300   0.8413 5.599000 1.214000 
1 1 1    8    1   31 o   82.960   0.4482   82.740   0.6758   83.180   0.5889 -0.4364000 0.8964000 
1 1 1    8    1   32 o   84.880   0.4573   84.910   0.6918   84.860   0.5983 0.4739000E-01 0.9146000 
1 1 1    8    1   33 o   57.880   0.3652   58.070   0.5449   57.690   0.4863 0.3807000 0.7304000 
1 1 1    8    1   34 o   68.010   0.6520   67.840   1.0780   68.180   0.7340 -0.3427000 1.304000 
1 1 1    8    1   35 o   52.910   0.6080   54.290   1.0220   51.540   0.6591 2.749000 1.216000 
1 1 1    8    1   36 o   67.620   1.0560   67.620   1.0560  ?   ?       ?      ? 
1 1 1    8    1   37 o  106.200   0.8815  106.200   1.4390  106.100   1.0190 0.1255000 1.763000 
1 1 1    8    1   38 o   19.520   1.2630   19.520   1.2630  ?   ?       ?      ? 
1 1 1    8    1   39 o   49.210   0.4742   48.270   0.7082   50.140   0.6308 -1.877000 0.9484000 
1 1 1    8    1   40 o   19.530   1.0280   20.380   1.2020   18.680   1.6690 1.698000 2.057000 
1 1 1    8    1   41 o   21.800   0.9042   22.610   1.0630   20.990   1.4630 1.618000 1.808000 
1 1 1    8    1   42 o   16.750   0.9940   20.440   1.1290   13.050   1.6360 7.394000 1.988000 
1 1 1    8    1   43 o   50.380   0.4781   50.980   0.6901   49.780   0.6619 1.206000 0.9563000 
1 1 1    8    1   44 o   14.530   1.1150   15.160   1.5140   13.900   1.6380 1.251000 2.231000 
1 1 1    8    1   45 o   39.580   0.5037   39.090   0.6996   40.060   0.7250 -0.9701000 1.007000 
1 1 1    8    1   46 o   10.150   1.3930   9.6540   1.7980   10.640   2.1290 -0.9828000 2.787000 
1 1 1    8    1   47 o   33.750   0.5178   34.570   0.6861   32.940   0.7757 1.626000 1.036000 
1 1 1    8    1   48 f   25.970   0.8887  ?   ?    25.970   0.8887      ?      ? 
1 1 1    8    1   49 o   36.180   0.6899  ?   ?    36.180   0.6899      ?      ? 
1 1 1    8    2    0 o   18.010   0.5111   18.010   0.5111   18.010   0.5111 0.000000 0.000000 
1 1 1    8    2    1 o   40.500   0.2610   40.860   0.3671   40.150   0.3711 0.7068000 0.5220000 
1 1 1    8    2    2 o  154.000   0.6950  152.900   0.9762  155.100   0.9896 -2.188000 1.390000 
1 1 1    8    2    3 o   30.940   0.2634   31.130   0.3777   30.750   0.3673 0.3764000 0.5269000 
1 1 1    8    2    4 o  167.700   0.7551  167.700   1.0680  167.700   1.0680 -0.3659000E-01 1.510000 
1 1 1    8    2    5 o  114.000   0.5214  113.900   0.7370  114.000   0.7377 -0.8368000E-01 1.043000 
1 1 1    8    2    6 o  302.800   2.7090  302.500   3.8260  303.200   3.8350 -0.6934000 5.417000 
1 1 1    8    2    7 o   18.410   0.3758   18.500   0.5307   18.320   0.5323 0.1818000 0.7516000 
1 1 1    8    2    8 o  149.900   0.6777  150.000   0.9591  149.800   0.9578 0.2388000 1.355000 
1 1 1    8    2    9 o   94.070   0.4381   94.380   0.6212   93.750   0.6178 0.6287000 0.8761000 
1 1 1    8    2   10 o  103.200   0.4764  103.400   0.6745  103.100   0.6729 0.2976000 0.9527000 
1 1 1    8    2   11 o   65.860   0.3294   65.770   0.4655   65.950   0.4662 -0.1773000 0.6588000 
1 1 1    8    2   12 o   58.720   0.3066   58.150   0.4309   59.280   0.4363 -1.134000 0.6132000 
1 1 1    8    2   13 o   39.550   0.2723   40.300   0.3864   38.800   0.3838 1.500000 0.5446000 
1 1 1    8    2   14 o   74.360   0.3626   74.450   0.5139   74.280   0.5116 0.1690000 0.7251000 
1 1 1    8    2   15 o   33.670   0.2847   34.380   0.4026   32.950   0.4026 1.435000 0.5693000 
1 1 1    8    2   16 o   49.510   0.2862   49.700   0.4060   49.320   0.4033 0.3774000 0.5723000 
1 1 1    8    2   17 o   63.060   0.3235   62.650   0.4557   63.480   0.4592 -0.8260000 0.6469000 
1 1 1    8    2   18 o   35.460   0.3273   34.600   0.4622   36.330   0.4634 -1.732000 0.6545000 
1 1 1    8    2   19 o   14.190   0.5064   13.590   0.7887   14.780   0.6354 -1.184000 1.013000 
1 1 1    8    2   20 o  143.900   0.6213  143.900   0.9260  143.900   0.8285 -0.3018000E-01 1.243000 
1 1 1    8    2   21 o  111.800   0.4903  111.700   0.7313  111.800   0.6534 -0.1228000 0.9806000 
1 1 1    8    2   22 o  111.700   0.5179  112.900   0.7402  110.500   0.7245 2.426000 1.036000 
1 1 1    8    2   23 f   84.530   0.4076   83.440   0.5711   85.620   0.5818 -2.180000 0.8153000 
1 1 1    8    2   24 o   50.020   0.3736   46.910   0.6001   53.130   0.4451 -6.226000 0.7472000 
1 1 1    8    2   25 o   42.150   0.3123   42.800   0.4430   41.510   0.4402 1.295000 0.6246000 
1 1 1    8    2   26 o   85.280   0.4157   85.320   0.5888   85.240   0.5870 0.8067000E-01 0.8314000 
1 1 1    8    2   27 o   62.960   0.3764   62.670   0.5753   63.250   0.4853 -0.5802000 0.7527000 
1 1 1    8    2   28 o   48.640   0.4302   46.820   0.6777   50.470   0.5303 -3.645000 0.8605000 
1 1 1    8    2   29 o  105.200   0.5405  105.500   0.8184  104.900   0.7063 0.5733000 1.081000 
1 1 1    8    2   30 o   47.460   0.4372   47.930   0.7259   46.990   0.4873 0.9376000 0.8743000 
1 1 1    8    2   31 o   63.590   0.4368   65.820   0.7185   61.360   0.4969 4.462000 0.8736000 
1 1 1    8    2   32 o   51.600   0.3648   50.470   0.4848   52.720   0.5454 -2.247000 0.7297000 
1 1 1    8    2   33 o   74.670   0.4222   74.310   0.6399   75.040   0.5511 -0.7251000 0.8445000 
1 1 1    8    2   34 o  101.400   0.6966  ?   ?   101.400   0.6966      ?      ? 
1 1 1    8    2   35 o   71.160   0.4773   71.680   0.7911   70.640   0.5344 1.049000 0.9547000 
1 1 1    8    2   36 o   26.730   0.7003   25.740   1.0960   27.720   0.8725 -1.978000 1.401000 
1 1 1    8    2   37 f   73.850   0.5533   74.190   0.7959   73.510   0.7688 0.6838000 1.107000 
1 1 1    8    2   38 o   70.540   0.5337   71.040   0.7697   70.040   0.7396 1.004000 1.067000 
1 1 1    8    2   39 o   22.580   0.7257   23.080   1.1220   22.080   0.9203 1.002000 1.451000 
1 1 1    8    2   40 o   80.670   0.5800   79.580   0.8202   81.760   0.8203 -2.177000 1.160000 
1 1 1    8    2   41 o   32.800   0.4910   32.070   0.8047   33.540   0.5626 -1.473000 0.9819000 
1 1 1    8    2   42 o   55.230   0.6853   55.230   0.6853  ?   ?       ?      ? 
1 1 1    8    2   43 o   65.760   0.6244   65.020   0.7249   66.510   1.0170 -1.489000 1.249000 
1 1 1    8    2   44 o   5.0690   1.6460   4.2940   2.0230   5.8450   2.5970 -1.551000 3.291000 
1 1 1    8    2   45 o   23.290   0.8566   22.810   0.9864   23.780   1.4010 -0.9770000 1.713000 
1 1 1    8    2   46 f   6.2670   1.7960   5.2490   2.2510   7.2850   2.8000 -2.037000 3.593000 
1 1 1    8    2   47 o   22.050   0.7379   22.460   0.9782   21.650   1.1050 0.8071000 1.476000 
1 1 1    8    2   48 o   28.360   0.5798   28.120   0.7583   28.610   0.8772 -0.4875000 1.160000 
1 1 1    8    2   49 o   42.950   0.7083  ?   ?    42.950   0.7083      ?      ? 
1 1 1    8    2   50 o   19.130   1.0760  ?   ?    19.130   1.0760      ?      ? 
1 1 1    8    3    0 o   92.600   0.6108   92.600   0.6108   92.600   0.6108 0.000000 0.000000 
1 1 1    8    3    1 o   28.540   0.2726   27.870   0.3918   29.210   0.3792 -1.339000 0.5453000 
1 1 1    8    3    2 o   13.190   0.4700   14.260   0.6103   12.130   0.7149 2.137000 0.9399000 
1 1 1    8    3    3 f   12.920   0.4829   12.550   0.6689   13.300   0.6966 -0.7499000 0.9658000 
1 1 1    8    3    4 o   72.330   0.4536   72.280   0.5739   72.380   0.7026 -0.9624000E-01 0.9072000 
1 1 1    8    3    5 o   61.050   0.3111   60.910   0.4400   61.200   0.4399 -0.2884000 0.6222000 
1 1 1    8    3    6 o   87.430   0.4110   87.280   0.5803   87.580   0.5821 -0.3060000 0.8220000 
1 1 1    8    3    7 f   27.430   0.3116   27.620   0.4663   27.250   0.4134 0.3757000 0.6232000 
1 1 1    8    3    8 o  217.200   0.9745  216.400   1.3740  217.900   1.3830 -1.481000 1.949000 
1 1 1    8    3    9 o   43.250   0.2720   43.230   0.3848   43.260   0.3845 -0.2908000E-01 0.5440000 
1 1 1    8    3   10 o   59.720   0.3088   59.520   0.4357   59.920   0.4378 -0.4006000 0.6177000 
1 1 1    8    3   11 o   72.820   0.3548   72.630   0.5004   73.000   0.5032 -0.3767000 0.7097000 
1 1 1    8    3   12 o   56.290   0.4237   58.370   0.6058   54.210   0.5925 4.159000 0.8474000 
1 1 1    8    3   13 o   36.800   0.2748   36.800   0.3863   36.800   0.3910 0.4910000E-02 0.5496000 
1 1 1    8    3   14 o   82.050   0.3919   81.800   0.5535   82.290   0.5551 -0.4946000 0.7839000 
1 1 1    8    3   15 o   42.970   0.2629   43.750   0.3919   42.200   0.3505 1.558000 0.5258000 
1 1 1    8    3   16 f  170.100   0.7294  170.900   1.0920  169.300   0.9676 1.598000 1.459000 
1 1 1    8    3   17 o  164.300   0.7434  165.000   1.0560  163.600   1.0470 1.395000 1.487000 
1 1 1    8    3   18 o   44.640   0.2843   44.110   0.4030   45.180   0.4011 -1.069000 0.5686000 
1 1 1    8    3   19 o   48.620   0.2894   48.680   0.4102   48.560   0.4082 0.1199000 0.5787000 
1 1 1    8    3   20 o  115.100   0.5303  114.700   0.7472  115.600   0.7526 -0.9079000 1.061000 
1 1 1    8    3   21 o  104.500   0.4868  104.200   0.6866  104.800   0.6903 -0.5679000 0.9737000 
1 1 1    8    3   22 o  201.700   0.9120  203.700   1.3020  199.700   1.2780 3.911000 1.824000 
1 1 1    8    3   23 o  199.400   0.9026  199.000   1.2730  199.800   1.2790 -0.8169000 1.805000 
1 1 1    8    3   24 o  205.200   0.9298  207.800   1.3310  202.600   1.2990 5.271000 1.860000 
1 1 1    8    3   25 o  244.000   1.1030  244.200   1.5600  243.900   1.5610 0.2838000 2.207000 
1 1 1    8    3   26 o  187.200   1.0410  186.700   1.6960  187.600   1.2080 -0.9167000 2.082000 
1 1 1    8    3   27 o   45.030   0.4153   44.630   0.6944   45.420   0.4558 -0.7877000 0.8306000 
1 1 1    8    3   28 o   62.500   0.4320   60.160   0.7032   64.840   0.5021 -4.679000 0.8641000 
1 1 1    8    3   29 o  141.000   0.7066  142.700   1.0790  139.400   0.9126 3.360000 1.413000 
1 1 1    8    3   30 f  139.800   0.7500  141.200   1.0710  138.500   1.0500 2.705000 1.500000 
1 1 1    8    3   31 o  127.200   0.6438  127.800   0.9779  126.500   0.8376 1.219000 1.288000 
1 1 1    8    3   32 o  123.300   0.6295  125.900   0.9690  120.700   0.8039 5.245000 1.259000 
1 1 1    8    3   33 o   37.360   0.3992   35.420   0.6146   39.290   0.5096 -3.874000 0.7984000 
1 1 1    8    3   34 o   26.710   0.4656   27.200   0.6721   26.220   0.6445 0.9846000 0.9312000 
1 1 1    8    3   35 o   71.130   0.4170   70.310   0.6348   71.960   0.5410 -1.648000 0.8340000 
1 1 1    8    3   36 o  102.200   0.6432  104.400   1.0080   99.880   0.7994 4.565000 1.286000 
1 1 1    8    3   37 o   45.060   0.5102   45.320   0.7531   44.800   0.6884 0.5251000 1.020000 
1 1 1    8    3   38 o   7.7180   1.7630   8.2970   2.6680   7.1390   2.3050 1.158000 3.526000 
1 1 1    8    3   39 o   66.010   0.4764   65.260   0.7426   66.770   0.5971 -1.512000 0.9529000 
1 1 1    8    3   40 o   39.370   0.6607  ?   ?    39.370   0.6607      ?      ? 
1 1 1    8    3   41 o   61.210   0.4974   60.770   0.7142   61.650   0.6924 -0.8826000 0.9947000 
1 1 1    8    3   42 o   15.460   1.1010   12.880   1.8850   18.030   1.1390 -5.147000 2.203000 
1 1 1    8    3   43 o   36.330   0.6358   37.070   0.7320   35.590   1.0400 1.474000 1.272000 
1 1 1    8    3   44 f   34.260   0.6614   34.340   0.7651   34.190   1.0790 0.1487000 1.323000 
1 1 1    8    3   45 o   30.590   0.7185   29.750   0.8244   31.440   1.1770 -1.692000 1.437000 
1 1 1    8    3   46 o   20.490   0.9261   19.540   1.1270   21.440   1.4700 -1.899000 1.852000 
1 1 1    8    3   47 f   30.350   0.6894   29.020   0.8186   31.680   1.1090 -2.664000 1.379000 
1 1 1    8    3   48 o   29.300   0.7098   30.050   0.7820   28.560   1.1850 1.496000 1.420000 
1 1 1    8    3   49 o   23.100   0.8774   21.090   1.4270   25.110   1.0210 -4.021000 1.755000 
1 1 1    8    3   50 o   41.840   0.7181  ?   ?    41.840   0.7181      ?      ? 
1 1 1    8    3   51 o   33.040   0.7205  ?   ?    33.040   0.7205      ?      ? 
1 1 1    8    4    0 o  119.400   0.7713  119.400   0.7713  119.400   0.7713 0.000000 0.000000 
1 1 1    8    4    1 o   63.840   0.3221   64.130   0.4565   63.550   0.4544 0.5782000 0.6441000 
1 1 1    8    4    2 o  190.000   0.8543  190.600   1.2120  189.400   1.2050 1.207000 1.709000 
1 1 1    8    4    3 o   39.760   0.2616   40.200   0.3713   39.320   0.3686 0.8866000 0.5232000 
1 1 1    8    4    4 o  151.500   0.6853  151.400   0.9684  151.700   0.9698 -0.2573000 1.371000 
1 1 1    8    4    5 o   88.770   0.4172   88.610   0.5893   88.930   0.5908 -0.3149000 0.8345000 
1 1 1    8    4    6 o  205.200   0.9213  205.900   1.3070  204.500   1.2990 1.430000 1.843000 
1 1 1    8    4    7 f   32.630   0.2722   32.660   0.3903   32.590   0.3794 0.6689000E-01 0.5443000 
1 1 1    8    4    8 o  106.300   0.4900  107.000   0.6974  105.700   0.6885 1.312000 0.9800000 
1 1 1    8    4    9 o   60.370   0.3125   60.190   0.4412   60.540   0.4427 -0.3520000 0.6250000 
1 1 1    8    4   10 o   71.360   0.3333   71.930   0.4988   70.790   0.4422 1.134000 0.6666000 
1 1 1    8    4   11 o   35.010   0.2665   35.180   0.4017   34.840   0.3504 0.3440000 0.5331000 
1 1 1    8    4   12 o   66.340   0.3341   65.490   0.4669   67.190   0.4781 -1.703000 0.6682000 
1 1 1    8    4   13 o   64.830   0.3305   64.720   0.4654   64.930   0.4693 -0.2113000 0.6609000 
1 1 1    8    4   14 o   21.220   0.3808   21.940   0.5092   20.500   0.5664 1.442000 0.7616000 
1 1 1    8    4   15 o   46.830   0.2838   46.850   0.4005   46.810   0.4022 0.3572000E-01 0.5677000 
1 1 1    8    4   16 o   65.130   0.3318   64.870   0.4684   65.400   0.4702 -0.5291000 0.6637000 
1 1 1    8    4   17 o   32.220   0.3000   31.600   0.4243   32.840   0.4241 -1.241000 0.5999000 
1 1 1    8    4   18 o  160.700   0.7284  162.400   1.0410  159.000   1.0200 3.392000 1.457000 
1 1 1    8    4   19 o   52.570   0.2986   51.820   0.4200   53.320   0.4246 -1.502000 0.5972000 
1 1 1    8    4   20 f   46.360   0.3197   46.570   0.4893   46.160   0.4117 0.4031000 0.6395000 
1 1 1    8    4   21 o  101.200   0.5129  101.300   0.7772  101.100   0.6696 0.2677000 1.026000 
1 1 1    8    4   22 o  155.000   0.7625  154.300   1.1490  155.800   1.0030 -1.432000 1.525000 
1 1 1    8    4   23 o   98.030   0.5011   98.210   0.7607   97.850   0.6526 0.3636000 1.002000 
1 1 1    8    4   24 o  226.100   1.2520  227.200   2.0510  224.900   1.4380 2.334000 2.505000 
1 1 1    8    4   25 o  163.300   0.8031  161.200   1.2010  165.300   1.0660 -4.170000 1.606000 
1 1 1    8    4   26 f   82.620   0.4445   81.800   0.6723   83.430   0.5816 -1.625000 0.8889000 
1 1 1    8    4   27 o  131.900   0.6104  131.300   0.8607  132.400   0.8656 -1.166000 1.221000 
1 1 1    8    4   28 o   54.490   0.3458   52.740   0.4826   56.240   0.4953 -3.508000 0.6915000 
1 1 1    8    4   29 o  153.100   0.7054  154.200   1.0040  152.000   0.9910 2.174000 1.411000 
1 1 1    8    4   30 o   29.570   0.6239   28.360   1.0110   30.770   0.7317 -2.403000 1.248000 
1 1 1    8    4   31 o  171.400   0.7883  171.700   1.1170  171.000   1.1130 0.7286000 1.577000 
1 1 1    8    4   32 o   54.420   0.3579   53.860   0.5143   54.980   0.4980 -1.127000 0.7159000 
1 1 1    8    4   33 o   60.030   0.4008   60.420   0.6220   59.640   0.5057 0.7763000 0.8016000 
1 1 1    8    4   34 o  156.400   0.7279  157.100   1.0350  155.600   1.0240 1.520000 1.456000 
1 1 1    8    4   35 f   82.120   0.4005   82.140   0.5998   82.090   0.5309 0.5344000E-01 0.8010000 
1 1 1    8    4   36 o  107.100   0.5318  107.000   0.8384  107.200   0.6545 -0.1665000 1.064000 
1 1 1    8    4   37 f   24.090   0.5507   25.060   0.8479   23.120   0.7030 1.935000 1.101000 
1 1 1    8    4   38 o   72.990   0.4186   72.750   0.6337   73.240   0.5471 -0.4897000 0.8372000 
1 1 1    8    4   39 o  154.600   1.0120  154.300   1.4270  154.900   1.4350 -0.6090000 2.024000 
1 1 1    8    4   40 o   20.480   0.8104   21.640   1.1670   19.320   1.1250 2.316000 1.621000 
1 1 1    8    4   41 o   46.190   0.4843   46.520   0.7030   45.850   0.6663 0.6724000 0.9686000 
1 1 1    8    4   42 o   34.680   0.5326   34.830   0.7754   34.530   0.7304 0.3029000 1.065000 
1 1 1    8    4   43 o   38.090   0.5045   37.040   0.7536   39.140   0.6708 -2.106000 1.009000 
1 1 1    8    4   44 o   50.430   0.4819   50.530   0.6980   50.340   0.6645 0.1909000 0.9637000 
1 1 1    8    4   45 o   26.900   0.8085   25.800   0.9463   27.990   1.3110 -2.195000 1.617000 
1 1 1    8    4   46 o   20.000   0.9937   19.800   1.1530   20.190   1.6190 -0.3869000 1.987000 
1 1 1    8    4   47 o   34.990   0.6503   34.840   0.7459   35.140   1.0650 -0.2985000 1.301000 
1 1 1    8    4   48 f   27.950   0.7657   25.120   0.9720   30.780   1.1830 -5.660000 1.531000 
1 1 1    8    4   49 o   65.540   0.6451   63.840   0.7314   67.240   1.0630 -3.400000 1.290000 
1 1 1    8    4   50 o   27.130   0.9114   25.210   1.3170   29.050   1.2600 -3.842000 1.823000 
1 1 1    8    4   51 o   4.6740   2.1460  ?   ?    4.6740   2.1460      ?      ? 
1 1 1    8    4   52 o   13.240   1.5990  ?   ?    13.240   1.5990      ?      ? 
1 1 1    8    5    0 o   40.210   0.3937   40.210   0.3937   40.210   0.3937 0.000000 0.000000 
1 1 1    8    5    1 o   55.360   0.2946   55.630   0.4162   55.090   0.4172 0.5434000 0.5893000 
1 1 1    8    5    2 o   41.470   0.3893   41.210   0.5614   41.720   0.5396 -0.5098000 0.7786000 
1 1 1    8    5    3 o   76.420   0.3691   76.600   0.5226   76.240   0.5214 0.3625000 0.7382000 
1 1 1    8    5    4 o  122.000   0.5574  122.000   0.7885  121.900   0.7880 0.6934000E-01 1.115000 
1 1 1    8    5    5 o   83.290   0.3967   83.080   0.5599   83.510   0.5620 -0.4342000 0.7933000 
1 1 1    8    5    6 o  149.300   0.6759  150.300   0.9618  148.300   0.9498 1.971000 1.352000 
1 1 1    8    5    7 o   33.310   0.2859   33.240   0.4023   33.370   0.4062 -0.1296000 0.5717000 
1 1 1    8    5    8 o  160.300   0.7245  160.700   1.0260  160.000   1.0230 0.6209000 1.449000 
1 1 1    8    5    9 o   61.890   0.3200   62.370   0.4545   61.420   0.4507 0.9499000 0.6401000 
1 1 1    8    5   10 o  131.300   0.6468  132.100   0.9834  130.400   0.8406 1.735000 1.294000 
1 1 1    8    5   11 o   37.910   0.3059   38.270   0.4585   37.550   0.4050 0.7189000 0.6117000 
1 1 1    8    5   12 o   74.990   0.3953   74.640   0.5955   75.330   0.5199 -0.6872000 0.7905000 
1 1 1    8    5   13 o   59.950   0.3420   60.420   0.5202   59.490   0.4441 0.9309000 0.6840000 
1 1 1    8    5   14 o   76.040   0.4030   77.430   0.6177   74.640   0.5176 2.782000 0.8059000 
1 1 1    8    5   15 o   67.640   0.4441   67.840   0.6906   67.430   0.5587 0.4045000 0.8883000 
1 1 1    8    5   16 o  145.700   0.7160  146.200   1.0860  145.100   0.9330 1.108000 1.432000 
1 1 1    8    5   17 o   54.960   0.3081   55.220   0.4406   54.700   0.4308 0.5215000 0.6162000 
1 1 1    8    5   18 o  104.600   0.4874  104.800   0.6920  104.300   0.6866 0.4961000 0.9749000 
1 1 1    8    5   19 o  140.900   0.6429  141.100   0.9108  140.800   0.9074 0.3420000 1.286000 
1 1 1    8    5   20 o  108.500   0.5051  109.100   0.7189  108.000   0.7099 1.125000 1.010000 
1 1 1    8    5   21 o   57.830   0.3514   57.710   0.5364   57.940   0.4541 -0.2275000 0.7028000 
1 1 1    8    5   22 o   66.890   0.3777   67.140   0.5768   66.650   0.4877 0.4971000 0.7553000 
1 1 1    8    5   23 o   66.870   0.3792   67.050   0.5769   66.700   0.4921 0.3527000 0.7583000 
1 1 1    8    5   24 o  142.000   0.6506  143.500   0.9290  140.600   0.9110 2.968000 1.301000 
1 1 1    8    5   25 o   68.770   0.3616   69.340   0.5141   68.210   0.5086 1.122000 0.7232000 
1 1 1    8    5   26 f   69.830   0.4548   69.340   0.7433   70.320   0.5242 -0.9809000 0.9096000 
1 1 1    8    5   27 o  187.300   0.8522  186.300   1.1980  188.400   1.2120 -2.092000 1.704000 
1 1 1    8    5   28 o   39.190   0.3793   38.560   0.5273   39.820   0.5452 -1.257000 0.7585000 
1 1 1    8    5   29 o  158.800   0.7301  160.300   1.0410  157.400   1.0230 2.945000 1.460000 
1 1 1    8    5   30 o   44.920   0.4050   44.390   0.6131   45.450   0.5293 -1.059000 0.8100000 
1 1 1    8    5   31 o  106.400   0.5893  105.700   0.8294  107.100   0.8375 -1.442000 1.179000 
1 1 1    8    5   32 o   90.110   0.4497   89.950   0.6370   90.270   0.6348 -0.3232000 0.8993000 
1 1 1    8    5   33 o   22.710   0.5660   22.280   0.8657   23.140   0.7294 -0.8538000 1.132000 
1 1 1    8    5   34 o   97.390   0.4532   97.570   0.6780   97.200   0.6017 0.3651000 0.9065000 
1 1 1    8    5   35 o   83.690   0.4062   84.300   0.6107   83.090   0.5357 1.201000 0.8124000 
1 1 1    8    5   36 o   62.810   0.3664   62.510   0.5209   63.110   0.5153 -0.6014000 0.7327000 
1 1 1    8    5   37 o   37.260   0.4212   36.320   0.6643   38.190   0.5181 -1.870000 0.8425000 
1 1 1    8    5   38 o   35.910   0.4510   34.530   0.6678   37.300   0.6064 -2.763000 0.9021000 
1 1 1    8    5   39 o  165.800   0.8894  165.300   1.2480  166.400   1.2680 -1.161000 1.779000 
1 1 1    8    5   40 o   25.570   0.5490   25.200   0.8070   25.940   0.7445 -0.7373000 1.098000 
1 1 1    8    5   41 o   57.640   0.4991   57.150   0.7149   58.140   0.6965 -0.9930000 0.9982000 
1 1 1    8    5   42 o   55.850   0.4987   55.360   0.7158   56.340   0.6947 -0.9804000 0.9974000 
1 1 1    8    5   43 o   51.500   0.4872   51.310   0.6979   51.690   0.6799 -0.3778000 0.9743000 
1 1 1    8    5   44 o   24.150   0.9650  ?   ?    24.150   0.9650      ?      ? 
1 1 1    8    5   45 o   31.640   0.8109  ?   ?    31.640   0.8109      ?      ? 
1 1 1    8    5   46 o   29.370   0.5747   29.430   0.8354   29.300   0.7893 0.1255000 1.149000 
1 1 1    8    5   47 o   54.020   0.6057   54.020   0.6998   54.030   0.9888 -0.7946000E-02 1.211000 
1 1 1    8    5   48 o   33.240   0.7125   33.120   0.8223   33.360   1.1640 -0.2330000 1.425000 
1 1 1    8    5   49 o   20.260   1.0820   20.810   1.1680   19.710   1.8220 1.103000 2.164000 
1 1 1    8    5   50 o   36.130   0.8066   35.360   1.1530   36.900   1.1280 -1.537000 1.613000 
1 1 1    8    5   51 o   28.880   0.8902   27.590   1.2800   30.160   1.2380 -2.570000 1.780000 
1 1 1    8    5   52 o   11.870   1.7860   14.400   2.0010   9.3450   2.9590 5.057000 3.572000 
1 1 1    8    6    0 o  143.700   0.9216  143.700   0.9216  143.700   0.9216 0.000000 0.000000 
1 1 1    8    6    1 o   24.710   0.3313   24.910   0.4615   24.520   0.4755 0.3912000 0.6626000 
1 1 1    8    6    2 o  117.400   0.5391  116.900   0.7585  118.000   0.7662 -1.026000 1.078000 
1 1 1    8    6    3 o   67.690   0.3420   68.080   0.4860   67.310   0.4814 0.7736000 0.6840000 
1 1 1    8    6    4 o  246.900   1.1960  249.000   1.8220  244.800   1.5510 4.232000 2.393000 
1 1 1    8    6    5 o   70.870   0.3526   70.840   0.4998   70.900   0.4974 -0.6496000E-01 0.7052000 
1 1 1    8    6    6 o   85.210   0.4396   85.650   0.6688   84.760   0.5707 0.8894000 0.8792000 
1 1 1    8    6    7 o   12.290   0.6025   12.000   0.9051   12.570   0.7954 -0.5771000 1.205000 
1 1 1    8    6    8 o   30.890   0.3597   30.990   0.5107   30.780   0.5067 0.2033000 0.7194000 
1 1 1    8    6    9 o   60.680   0.3204   60.470   0.4545   60.890   0.4517 -0.4242000 0.6407000 
1 1 1    8    6   10 o   72.730   0.3601   72.070   0.5069   73.390   0.5116 -1.322000 0.7202000 
1 1 1    8    6   11 o   37.930   0.2908   37.800   0.4222   38.060   0.4000 -0.2530000 0.5816000 
1 1 1    8    6   12 o   38.300   0.3134   37.650   0.4744   38.950   0.4096 -1.299000 0.6268000 
1 1 1    8    6   13 o   47.980   0.2951   48.810   0.4225   47.140   0.4121 1.675000 0.5902000 
1 1 1    8    6   14 o   76.990   0.3785   77.830   0.5417   76.150   0.5288 1.671000 0.7570000 
1 1 1    8    6   15 o   81.440   0.3948   82.120   0.5635   80.750   0.5530 1.364000 0.7895000 
1 1 1    8    6   16 o  156.400   0.7096  157.100   1.0080  155.700   0.9991 1.352000 1.419000 
1 1 1    8    6   17 o   81.060   0.3941   81.790   0.5633   80.330   0.5514 1.461000 0.7883000 
1 1 1    8    6   18 o   85.750   0.4463   86.670   0.6826   84.820   0.5751 1.848000 0.8926000 
1 1 1    8    6   19 o  100.300   0.5087   99.750   0.7679  100.800   0.6673 -1.043000 1.017000 
1 1 1    8    6   20 o   41.410   0.3390   41.280   0.5201   41.530   0.4349 -0.2546000 0.6780000 
1 1 1    8    6   21 o  180.400   0.8169  181.300   1.1620  179.400   1.1490 1.936000 1.634000 
1 1 1    8    6   22 o   97.960   0.4634   98.190   0.6572   97.740   0.6536 0.4444000 0.9269000 
1 1 1    8    6   23 o  170.800   0.8395  168.500   1.0830  173.200   1.2830 -4.721000 1.679000 
1 1 1    8    6   24 o  100.700   0.5155  102.000   0.7863   99.390   0.6670 2.572000 1.031000 
1 1 1    8    6   25 o   17.940   0.6020   18.770   0.8129   17.110   0.8882 1.659000 1.204000 
1 1 1    8    6   26 o   86.150   0.4253   86.280   0.6027   86.020   0.6002 0.2544000 0.8506000 
1 1 1    8    6   27 o  157.000   0.7188  156.100   1.0110  157.900   1.0220 -1.782000 1.438000 
1 1 1    8    6   28 o   51.640   0.3985   52.370   0.6098   50.920   0.5133 1.450000 0.7971000 
1 1 1    8    6   29 o  131.200   0.6117  131.600   0.8673  130.800   0.8628 0.7993000 1.223000 
1 1 1    8    6   30 o  123.500   0.5521  124.500   0.8288  122.500   0.7295 2.025000 1.104000 
1 1 1    8    6   31 f   67.320   0.3895   67.190   0.5536   67.460   0.5481 -0.2723000 0.7791000 
1 1 1    8    6   32 o   4.6540   1.4390   4.7880   2.0860   4.5210   1.9830 0.2666000 2.879000 
1 1 1    8    6   33 o   40.040   0.3799   40.320   0.5612   39.750   0.5121 0.5723000 0.7598000 
1 1 1    8    6   34 o   43.610   0.3834   43.680   0.5457   43.540   0.5387 0.1440000 0.7668000 
1 1 1    8    6   35 o   88.590   0.4460   88.420   0.6318   88.760   0.6298 -0.3396000 0.8921000 
1 1 1    8    6   36 o   68.990   0.3838   68.830   0.5458   69.150   0.5397 -0.3184000 0.7675000 
1 1 1    8    6   37 o   10.180   1.2420   10.770   1.6600   9.5850   1.8480 1.190000 2.485000 
1 1 1    8    6   38 o   82.580   0.4576   83.080   0.6947   82.090   0.5958 0.9944000 0.9152000 
1 1 1    8    6   39 o  120.800   0.6604  120.000   0.9273  121.700   0.9406 -1.668000 1.321000 
1 1 1    8    6   40 o   42.370   0.4238   42.580   0.6055   42.150   0.5932 0.4325000 0.8476000 
1 1 1    8    6   41 f   46.530   0.4038   46.070   0.5839   46.990   0.5579 -0.9205000 0.8075000 
1 1 1    8    6   42 o   27.460   0.5187   27.510   0.7421   27.400   0.7249 0.1021000 1.037000 
1 1 1    8    6   43 o   42.010   0.5284   42.070   0.7495   41.950   0.7450 0.1183000 1.057000 
1 1 1    8    6   44 o   40.590   0.5309   40.390   0.7546   40.780   0.7469 -0.3958000 1.062000 
1 1 1    8    6   45 o   57.460   0.5102   57.620   0.7271   57.310   0.7160 0.3086000 1.020000 
1 1 1    8    6   46 o   22.350   0.7778   21.240   1.1810   23.450   1.0120 -2.204000 1.556000 
1 1 1    8    6   47 o   11.880   1.4790   10.450   2.3430   13.310   1.8040 -2.863000 2.957000 
1 1 1    8    6   48 o   31.420   0.5927   31.830   0.8417   31.020   0.8346 0.8130000 1.185000 
1 1 1    8    6   49 o   38.600   0.6689   37.880   0.7753   39.320   1.0900 -1.432000 1.338000 
1 1 1    8    6   50 o   18.060   1.1960   16.460   1.4420   19.670   1.9100 -3.209000 2.393000 
1 1 1    8    6   51 o   10.990   2.0700   8.1620   3.1220   13.820   2.7180 -5.655000 4.139000 
1 1 1    8    6   52 o   11.800   2.0610   12.100   2.8180   11.490   3.0080 0.6151000 4.122000 
1 1 1    8    6   53 o   14.910   1.5160   6.6260   2.6230   23.190   1.5200 -16.56000 3.031000 
1 1 1    8    6   54 o   13.230   2.2460  ?   ?    13.230   2.2460      ?      ? 
1 1 1    8    7    0 o  313.700   3.9680  313.700   3.9680  313.700   3.9680 0.000000 0.000000 
1 1 1    8    7    1 o   96.980   0.4556   97.570   0.6485   96.380   0.6401 1.187000 0.9112000 
1 1 1    8    7    2 o  128.100   0.5860  127.900   0.8273  128.400   0.8302 -0.4663000 1.172000 
1 1 1    8    7    3 o   60.450   0.3237   61.140   0.4636   59.760   0.4519 1.377000 0.6474000 
1 1 1    8    7    4 o  238.600   1.0700  238.600   1.5130  238.700   1.5140 -0.2556000E-01 2.140000 
1 1 1    8    7    5 o   83.640   0.4021   83.680   0.5699   83.600   0.5675 0.8029000E-01 0.8043000 
1 1 1    8    7    6 o  159.500   0.7799  159.800   1.0230  159.300   1.1780 0.4951000 1.560000 
1 1 1    8    7    7 f   50.570   0.3233   50.690   0.4228   50.440   0.4892 0.2469000 0.6466000 
1 1 1    8    7    8 o   80.140   0.3892   79.380   0.5480   80.900   0.5530 -1.517000 0.7785000 
1 1 1    8    7    9 o   9.5390   0.8972   8.5380   1.4200   10.540   1.0970 -2.001000 1.794000 
1 1 1    8    7   10 o   85.460   0.4427   85.780   0.5827   85.130   0.6667 0.6525000 0.8855000 
1 1 1    8    7   11 o   14.060   0.5861   13.850   0.8673   14.270   0.7885 -0.4177000 1.172000 
1 1 1    8    7   12 o   99.770   0.4674  100.500   0.6659   99.040   0.6561 1.465000 0.9348000 
1 1 1    8    7   13 o   8.5720   1.0240   8.0100   1.5810   9.1330   1.3020 -1.124000 2.048000 
1 1 1    8    7   14 o   85.510   0.4123   86.490   0.5900   84.530   0.5760 1.953000 0.8245000 
1 1 1    8    7   15 o   95.840   0.4898   96.540   0.7457   95.140   0.6351 1.394000 0.9795000 
1 1 1    8    7   16 o   35.120   0.3408   35.560   0.5227   34.670   0.4373 0.8943000 0.6815000 
1 1 1    8    7   17 o   52.140   0.3646   52.150   0.5209   52.130   0.5103 0.1163000E-01 0.7292000 
1 1 1    8    7   18 o  141.300   0.6110  142.200   0.8203  140.300   0.9056 1.835000 1.222000 
1 1 1    8    7   19 o  125.400   0.5477  124.300   0.7237  126.500   0.8224 -2.202000 1.095000 
1 1 1    8    7   20 o   99.170   0.4442   99.520   0.5952   98.820   0.6595 0.7082000 0.8884000 
1 1 1    8    7   21 o  143.400   0.6554  143.700   0.9288  143.100   0.9250 0.6198000 1.311000 
1 1 1    8    7   22 o  131.800   0.6051  132.100   0.8577  131.400   0.8539 0.6129000 1.210000 
1 1 1    8    7   23 o  166.400   0.7562  166.500   1.0700  166.300   1.0690 0.2382000 1.512000 
1 1 1    8    7   24 o   69.270   0.3660   69.400   0.5195   69.140   0.5157 0.2554000 0.7320000 
1 1 1    8    7   25 o  108.400   0.5112  109.200   0.7276  107.600   0.7183 1.593000 1.022000 
1 1 1    8    7   26 o   72.260   0.4942   71.700   0.7584   72.820   0.6338 -1.118000 0.9884000 
1 1 1    8    7   27 o  120.100   0.5334  120.600   0.7983  119.600   0.7078 0.9405000 1.067000 
1 1 1    8    7   28 o   81.070   0.3977   80.820   0.5924   81.320   0.5309 -0.5010000 0.7955000 
1 1 1    8    7   29 o  179.800   0.8475  179.000   1.3360  180.600   1.0430 -1.535000 1.695000 
1 1 1    8    7   30 o   97.570   0.4827   97.790   0.6850   97.350   0.6802 0.4448000 0.9653000 
1 1 1    8    7   31 o  142.000   0.6595  141.600   0.9313  142.300   0.9340 -0.6250000 1.319000 
1 1 1    8    7   32 o   37.180   0.4256   37.250   0.6005   37.110   0.6033 0.1458000 0.8512000 
1 1 1    8    7   33 o   90.500   0.4531   90.380   0.6405   90.610   0.6411 -0.2273000 0.9062000 
1 1 1    8    7   34 o   81.530   0.4257   81.190   0.6015   81.860   0.6025 -0.6648000 0.8513000 
1 1 1    8    7   35 o   17.780   0.7840   18.540   1.0660   17.030   1.1500 1.508000 1.568000 
1 1 1    8    7   36 o   76.800   0.4081   76.580   0.5779   77.020   0.5763 -0.4428000 0.8161000 
1 1 1    8    7   37 o   66.950   0.3843   66.310   0.5426   67.590   0.5443 -1.278000 0.7685000 
1 1 1    8    7   38 o   64.690   0.4078   64.180   0.6178   65.200   0.5325 -1.021000 0.8156000 
1 1 1    8    7   39 o   51.180   0.3629   51.250   0.5144   51.110   0.5120 0.1409000 0.7257000 
1 1 1    8    7   40 f   52.250   0.3884   52.160   0.5921   52.330   0.5028 -0.1719000 0.7767000 
1 1 1    8    7   41 f   67.000   0.4378   66.470   0.6188   67.530   0.6195 -1.063000 0.8756000 
1 1 1    8    7   42 o   31.060   0.5093   30.790   0.7146   31.340   0.7258 -0.5511000 1.019000 
1 1 1    8    7   43 o   35.150   0.4638   35.280   0.6574   35.020   0.6543 0.2604000 0.9275000 
1 1 1    8    7   44 o   21.510   0.7908   20.890   1.2930   22.140   0.9103 -1.249000 1.582000 
1 1 1    8    7   45 f   21.520   0.8601   21.270   1.2610   21.770   1.1700 -0.5002000 1.720000 
1 1 1    8    7   46 f   4.2910   1.4470   4.0450   1.9600   4.5360   2.1280 -0.4906000 2.893000 
1 1 1    8    7   47 o   50.100   0.5081   50.260   0.7174   49.940   0.7196 0.3158000 1.016000 
1 1 1    8    7   48 o   30.600   0.6362   30.110   0.9270   31.100   0.8716 -0.9890000 1.272000 
1 1 1    8    7   49 o   15.840   1.6240   15.840   1.6240  ?   ?       ?      ? 
1 1 1    8    7   51 o   9.5950   2.0160   8.2360   2.5610   10.950   3.1150 -2.718000 4.032000 
1 1 1    8    7   52 o   35.620   0.8143   35.010   1.1790   36.230   1.1240 -1.223000 1.629000 
1 1 1    8    7   53 o   43.430   1.2020   59.620   1.2520   27.240   2.0530 32.38000 2.404000 
1 1 1    8    7   54 o   24.460   1.1440   25.340   1.5310   23.590   1.6990 1.748000 2.287000 
1 1 1    8    7   55 o   6.4430   1.9510   6.5450   2.7610   6.3410   2.7570 0.2042000 3.902000 
1 1 1    8    8    0 o  186.100   1.6780  186.100   1.6780  186.100   1.6780 0.000000 0.000000 
1 1 1    8    8    1 o   40.400   0.4350   40.400   0.4350   40.400   0.4350 0.000000 0.000000 
1 1 1    8    8    2 o   56.080   0.4458   56.080   0.4458   56.080   0.4458 0.000000 0.000000 
1 1 1    8    8    3 o   35.460   0.4372   35.460   0.4372   35.460   0.4372 0.000000 0.000000 
1 1 1    8    8    4 o   73.610   0.5180   73.610   0.5180   73.610   0.5180 0.000000 0.000000 
1 1 1    8    8    5 o  133.700   0.8648  133.700   0.8648  133.700   0.8648 0.000000 0.000000 
1 1 1    8    8    6 o   33.350   0.4559   33.350   0.4559   33.350   0.4559 0.000000 0.000000 
1 1 1    8    8    7 o   41.310   0.4355   41.310   0.4355   41.310   0.4355 0.000000 0.000000 
1 1 1    8    8    8 o   51.450   0.4369   51.450   0.4369   51.450   0.4369 0.000000 0.000000 
1 1 1    8    8    9 o   5.9000   1.8560   5.9000   1.8560   5.9000   1.8560 0.000000 0.000000 
1 1 1    8    8   10 o   68.340   0.4986   68.340   0.4986   68.340   0.4986 0.000000 0.000000 
1 1 1    8    8   11 o   62.880   0.4728   62.880   0.4728   62.880   0.4728 0.000000 0.000000 
1 1 1    8    8   12 o   68.680   0.5740   68.680   0.5740   68.680   0.5740 0.000000 0.000000 
1 1 1    8    8   13 o   48.910   0.5012   48.910   0.5012   48.910   0.5012 0.000000 0.000000 
1 1 1    8    8   14 o   53.710   0.4434   53.710   0.4434   53.710   0.4434 0.000000 0.000000 
1 1 1    8    8   15 o   98.100   0.6547   98.100   0.6547   98.100   0.6547 0.000000 0.000000 
1 1 1    8    8   16 o   9.8230   1.3080   9.8230   1.3080   9.8230   1.3080 0.000000 0.000000 
1 1 1    8    8   17 o   67.420   0.4973   67.420   0.4973   67.420   0.4973 0.000000 0.000000 
1 1 1    8    8   18 o  132.400   0.8602  132.400   0.8602  132.400   0.8602 0.000000 0.000000 
1 1 1    8    8   19 f  244.600   1.5560  244.600   1.5560  244.600   1.5560 0.000000 0.000000 
1 1 1    8    8   20 o   81.440   0.5687   81.440   0.5687   81.440   0.5687 0.000000 0.000000 
1 1 1    8    8   21 f  110.000   0.8417  110.000   0.8417  110.000   0.8417 0.000000 0.000000 
1 1 1    8    8   22 o   48.120   0.5445   48.120   0.5445   48.120   0.5445 0.000000 0.000000 
1 1 1    8    8   23 o  116.800   0.6881  116.800   0.6881  116.800   0.6881 0.000000 0.000000 
1 1 1    8    8   24 o   74.610   0.4896   74.610   0.4896   74.610   0.4896 0.000000 0.000000 
1 1 1    8    8   25 o   63.830   0.7339   63.830   0.7339   63.830   0.7339 0.000000 0.000000 
1 1 1    8    8   26 f   32.260   0.5942   32.260   0.5942   32.260   0.5942 0.000000 0.000000 
1 1 1    8    8   27 o   37.910   0.7001   37.910   0.7001   37.910   0.7001 0.000000 0.000000 
1 1 1    8    8   28 o   6.3220   2.3150   6.3220   2.3150   6.3220   2.3150 0.000000 0.000000 
1 1 1    8    8   29 o   60.930   0.6233   60.930   0.6233   60.930   0.6233 0.000000 0.000000 
1 1 1    8    8   30 o  200.200   1.2890  200.200   1.2890  200.200   1.2890 0.000000 0.000000 
1 1 1    8    8   31 o   23.210   1.0720   23.210   1.0720   23.210   1.0720 0.000000 0.000000 
1 1 1    8    8   32 o   13.750   1.6850   13.750   1.6850   13.750   1.6850 0.000000 0.000000 
1 1 1    8    8   33 o  220.900   1.4200  220.900   1.4200  220.900   1.4200 0.000000 0.000000 
1 1 1    8    8   34 o   3.4110   1.6790   3.4110   1.6790   3.4110   1.6790 0.000000 0.000000 
1 1 1    8    8   35 o   24.580   0.8341   24.580   0.8341   24.580   0.8341 0.000000 0.000000 
1 1 1    8    8   36 o   35.220   0.7528   35.220   0.7528   35.220   0.7528 0.000000 0.000000 
1 1 1    8    8   37 o  148.500   0.9768  148.500   0.9768  148.500   0.9768 0.000000 0.000000 
1 1 1    8    8   38 o   50.180   0.5289   50.180   0.5289   50.180   0.5289 0.000000 0.000000 
1 1 1    8    8   39 o   12.040   1.5420   12.040   1.5420   12.040   1.5420 0.000000 0.000000 
1 1 1    8    8   40 o   17.340   1.0880   17.340   1.0880   17.340   1.0880 0.000000 0.000000 
1 1 1    8    8   41 o   63.180   0.5316   63.180   0.5316   63.180   0.5316 0.000000 0.000000 
1 1 1    8    8   42 o   17.010   1.2570   17.010   1.2570   17.010   1.2570 0.000000 0.000000 
1 1 1    8    8   43 o   5.9540   2.3660   5.9540   2.3660   5.9540   2.3660 0.000000 0.000000 
1 1 1    8    8   44 o   10.720   2.5590   10.720   2.5590   10.720   2.5590 0.000000 0.000000 
1 1 1    8    8   45 o   34.790   0.8551   34.790   0.8551   34.790   0.8551 0.000000 0.000000 
1 1 1    8    8   46 o   11.410   1.8020   11.410   1.8020   11.410   1.8020 0.000000 0.000000 
1 1 1    8    8   47 o   75.140   0.8056   75.140   0.8056   75.140   0.8056 0.000000 0.000000 
1 1 1    8    8   48 o   13.010   2.0540   13.010   2.0540   13.010   2.0540 0.000000 0.000000 
1 1 1    8    8   49 o   18.750   1.4300   18.750   1.4300   18.750   1.4300 0.000000 0.000000 
1 1 1    8    8   50 o   46.810   0.7309   46.810   0.7309   46.810   0.7309 0.000000 0.000000 
1 1 1    8    8   51 o   25.300   1.0630   25.300   1.0630   25.300   1.0630 0.000000 0.000000 
1 1 1    8    8   52 o   37.050   0.7746   37.050   0.7746   37.050   0.7746 0.000000 0.000000 
1 1 1    8    8   53 o   17.940   3.4370   17.940   3.4370   17.940   3.4370 0.000000 0.000000 
1 1 1    8    8   54 o   28.150   1.4760   28.150   1.4760   28.150   1.4760 0.000000 0.000000 
1 1 1    8    8   55 o   38.400   1.1630   38.400   1.1630   38.400   1.1630 0.000000 0.000000 
1 1 1    8    8   56 o   9.4820   3.0640   9.4820   3.0640   9.4820   3.0640 0.000000 0.000000 
1 1 1    8    8   57 o   6.1800   2.5590   6.1800   2.5590   6.1800   2.5590 0.000000 0.000000 
1 1 1    9    0    0 o   12.490   1.1670   12.490   1.1670   12.490   1.1670 0.000000 0.000000 
1 1 1    9    0    1 o   20.200   0.4910   20.200   0.4910   20.200   0.4910 0.000000 0.000000 
1 1 1    9    0    2 f   10.360   0.9392   10.360   0.9392   10.360   0.9392 0.000000 0.000000 
1 1 1    9    0    3 f   8.6090   1.1480   8.6090   1.1480   8.6090   1.1480 0.000000 0.000000 
1 1 1    9    0    4 o  184.500   1.1740  184.500   1.1740  184.500   1.1740 0.000000 0.000000 
1 1 1    9    0    5 o   15.110   0.6419   15.110   0.6419   15.110   0.6419 0.000000 0.000000 
1 1 1    9    0    6 o  186.200   1.1850  186.200   1.1850  186.200   1.1850 0.000000 0.000000 
1 1 1    9    0    7 o   17.320   0.6033   17.320   0.6033   17.320   0.6033 0.000000 0.000000 
1 1 1    9    0    8 o  119.500   0.7740  119.500   0.7740  119.500   0.7740 0.000000 0.000000 
1 1 1    9    0    9 o  102.100   0.6696  102.100   0.6696  102.100   0.6696 0.000000 0.000000 
1 1 1    9    0   10 o  141.400   0.9080  141.400   0.9080  141.400   0.9080 0.000000 0.000000 
1 1 1    9    0   11 o  115.800   0.7517  115.800   0.7517  115.800   0.7517 0.000000 0.000000 
1 1 1    9    0   12 o   74.570   0.5154   74.570   0.5154   74.570   0.5154 0.000000 0.000000 
1 1 1    9    0   13 o   89.240   0.5967   89.240   0.5967   89.240   0.5967 0.000000 0.000000 
1 1 1    9    0   14 o  142.900   0.9189  142.900   0.9189  142.900   0.9189 0.000000 0.000000 
1 1 1    9    0   15 o  143.000   0.9193  143.000   0.9193  143.000   0.9193 0.000000 0.000000 
1 1 1    9    0   16 o   12.480   0.9193   12.480   0.9193   12.480   0.9193 0.000000 0.000000 
1 1 1    9    0   17 o  212.000   1.3500  212.000   1.3500  212.000   1.3500 0.000000 0.000000 
1 1 1    9    0   18 o   17.490   0.6703   17.490   0.6703   17.490   0.6703 0.000000 0.000000 
1 1 1    9    0   19 o   92.660   0.6198   92.660   0.6198   92.660   0.6198 0.000000 0.000000 
1 1 1    9    0   20 o   33.610   0.4352   33.610   0.4352   33.610   0.4352 0.000000 0.000000 
1 1 1    9    0   21 o   98.610   0.6546   98.610   0.6546   98.610   0.6546 0.000000 0.000000 
1 1 1    9    0   22 o   77.760   0.5422   77.760   0.5422   77.760   0.5422 0.000000 0.000000 
1 1 1    9    0   23 o  112.900   0.7418  112.900   0.7418  112.900   0.7418 0.000000 0.000000 
1 1 1    9    0   24 o   59.940   0.5474   59.940   0.5474   59.940   0.5474 0.000000 0.000000 
1 1 1    9    0   25 o  244.100   1.5590  244.100   1.5590  244.100   1.5590 0.000000 0.000000 
1 1 1    9    0   26 o   97.840   0.7633   97.840   0.7633   97.840   0.7633 0.000000 0.000000 
1 1 1    9    0   27 o  176.600   1.1370  176.600   1.1370  176.600   1.1370 0.000000 0.000000 
1 1 1    9    0   28 o  143.600   0.8372  143.600   0.8372  143.600   0.8372 0.000000 0.000000 
1 1 1    9    0   29 o  114.100   0.6827  114.100   0.6827  114.100   0.6827 0.000000 0.000000 
1 1 1    9    0   30 o   55.040   0.6999   55.040   0.6999   55.040   0.6999 0.000000 0.000000 
1 1 1    9    0   31 o   74.100   0.5575   74.100   0.5575   74.100   0.5575 0.000000 0.000000 
1 1 1    9    0   32 o   55.050   0.4989   55.050   0.4989   55.050   0.4989 0.000000 0.000000 
1 1 1    9    0   33 o   43.580   0.5033   43.580   0.5033   43.580   0.5033 0.000000 0.000000 
1 1 1    9    0   34 o   45.450   0.7095   45.450   0.7095   45.450   0.7095 0.000000 0.000000 
1 1 1    9    0   35 o   16.820   1.1010   16.820   1.1010   16.820   1.1010 0.000000 0.000000 
1 1 1    9    0   36 o   59.020   0.5706   59.020   0.5706   59.020   0.5706 0.000000 0.000000 
1 1 1    9    0   38 o   28.790   0.7684   28.790   0.7684   28.790   0.7684 0.000000 0.000000 
1 1 1    9    0   39 o   33.690   1.1240   33.690   1.1240   33.690   1.1240 0.000000 0.000000 
1 1 1    9    0   40 o   6.2450   2.7410   6.2450   2.7410   6.2450   2.7410 0.000000 0.000000 
1 1 1    9    0   41 o   21.440   1.5460   21.440   1.5460   21.440   1.5460 0.000000 0.000000 
1 1 1    9    0   42 o   47.960   0.9702   47.960   0.9702   47.960   0.9702 0.000000 0.000000 
1 1 1    9    0   43 o   13.990   1.7910   13.990   1.7910   13.990   1.7910 0.000000 0.000000 
1 1 1    9    0   44 o   14.780   1.8250   14.780   1.8250   14.780   1.8250 0.000000 0.000000 
1 1 1    9    0   45 o   5.3700   2.3710   5.3700   2.3710   5.3700   2.3710 0.000000 0.000000 
1 1 1    9    0   46 o   6.3690   2.2660   6.3690   2.2660   6.3690   2.2660 0.000000 0.000000 
1 1 1    9    0   47 o   19.060   1.0030   19.060   1.0030   19.060   1.0030 0.000000 0.000000 
1 1 1    9    0   48 o   32.890   0.6519   32.890   0.6519   32.890   0.6519 0.000000 0.000000 
1 1 1    9    0   49 o   21.220   1.1280   21.220   1.1280   21.220   1.1280 0.000000 0.000000 
1 1 1    9    0   50 o   49.520   0.6869   49.520   0.6869   49.520   0.6869 0.000000 0.000000 
1 1 1    9    0   51 o   45.410   0.6610   45.410   0.6610   45.410   0.6610 0.000000 0.000000 
1 1 1    9    1    0 o   56.500   0.4262   56.500   0.4262   56.500   0.4262 0.000000 0.000000 
1 1 1    9    1    1 o   69.870   0.3446   70.200   0.4903   69.550   0.4843 0.6496000 0.6892000 
1 1 1    9    1    2 o   77.550   0.3736   77.190   0.5263   77.920   0.5305 -0.7285000 0.7473000 
1 1 1    9    1    3 o   89.490   0.4208   89.820   0.5978   89.160   0.5923 0.6562000 0.8415000 
1 1 1    9    1    4 o  145.500   0.6591  145.200   0.9296  145.800   0.9345 -0.6736000 1.318000 
1 1 1    9    1    5 o   28.980   0.2936   29.320   0.4178   28.650   0.4125 0.6693000 0.5871000 
1 1 1    9    1    6 o  178.400   0.8037  178.500   1.1370  178.400   1.1360 0.7245000E-01 1.607000 
1 1 1    9    1    7 o   63.570   0.3262   63.770   0.4608   63.370   0.4619 0.3986000 0.6524000 
1 1 1    9    1    8 o  245.800   1.1020  246.300   1.5610  245.300   1.5550 1.030000 2.203000 
1 1 1    9    1    9 o   21.450   0.3704   21.240   0.5181   21.650   0.5295 -0.4045000 0.7408000 
1 1 1    9    1   10 o  214.400   0.9630  215.200   1.3670  213.700   1.3570 1.571000 1.926000 
1 1 1    9    1   11 o   99.750   0.4644  100.500   0.6614   98.980   0.6522 1.533000 0.9288000 
1 1 1    9    1   12 o  113.900   0.5238  114.300   0.7429  113.500   0.7388 0.7342000 1.048000 
1 1 1    9    1   13 f   53.010   0.2976   53.600   0.4249   52.420   0.4169 1.183000 0.5953000 
1 1 1    9    1   14 f  141.700   0.6443  141.600   0.9104  141.700   0.9118 -0.1746000 1.289000 
1 1 1    9    1   15 o   72.800   0.3603   72.040   0.5050   73.560   0.5139 -1.523000 0.7205000 
1 1 1    9    1   16 o  223.800   1.0060  224.300   1.4270  223.300   1.4190 1.069000 2.012000 
1 1 1    9    1   17 o   54.360   0.3056   54.510   0.4324   54.210   0.4320 0.3015000 0.6113000 
1 1 1    9    1   18 o   90.570   0.4289   90.820   0.6076   90.310   0.6056 0.5116000 0.8579000 
1 1 1    9    1   19 o   79.370   0.3860   78.490   0.5409   80.260   0.5507 -1.766000 0.7719000 
1 1 1    9    1   20 o  108.600   0.5039  108.600   0.7125  108.600   0.7126 0.7207000E-01 1.008000 
1 1 1    9    1   21 o  136.700   0.6249  136.300   0.8810  137.100   0.8866 -0.8773000 1.250000 
1 1 1    9    1   22 o   32.610   0.3519   32.020   0.5372   33.200   0.4547 -1.180000 0.7038000 
1 1 1    9    1   23 o   82.790   0.4360   83.020   0.6610   82.550   0.5687 0.4685000 0.8720000 
1 1 1    9    1   24 o  113.100   0.5263  112.800   0.7428  113.400   0.7457 -0.5666000 1.053000 
1 1 1    9    1   25 o  175.300   0.7569  176.200   1.1330  174.400   1.0040 1.776000 1.514000 
1 1 1    9    1   26 o   80.380   0.3811   80.060   0.5661   80.710   0.5103 -0.6469000 0.7621000 
1 1 1    9    1   27 o   89.470   0.4362   89.660   0.6179   89.290   0.6158 0.3666000 0.8724000 
1 1 1    9    1   28 o   96.100   0.5356   94.130   0.7446   98.070   0.7702 -3.933000 1.071000 
1 1 1    9    1   29 o   70.960   0.3831   70.750   0.5408   71.170   0.5428 -0.4268000 0.7662000 
1 1 1    9    1   30 o   32.240   0.5237   29.470   0.6652   35.000   0.8091 -5.536000 1.047000 
1 1 1    9    1   31 o   72.350   0.3703   72.540   0.4967   72.160   0.5494 0.3783000 0.7406000 
1 1 1    9    1   32 o   51.840   0.3791   50.640   0.4987   53.050   0.5711 -2.412000 0.7582000 
1 1 1    9    1   33 o   22.930   0.5669   22.810   0.8484   23.050   0.7522 -0.2375000 1.134000 
1 1 1    9    1   34 o   27.410   0.4833   27.310   0.7204   27.510   0.6445 -0.2055000 0.9666000 
1 1 1    9    1   35 o   70.780   0.4103   71.110   0.6205   70.440   0.5371 0.6732000 0.8207000 
1 1 1    9    1   36 o   65.470   0.5260   66.260   0.7470   64.670   0.7408 1.598000 1.052000 
1 1 1    9    1   37 o   64.680   0.6375   65.150   1.0560   64.210   0.7140 0.9448000 1.275000 
1 1 1    9    1   38 o   41.900   0.6246   41.640   1.0560   42.160   0.6667 -0.5156000 1.249000 
1 1 1    9    1   39 o   28.520   0.7766   27.700   1.3540   29.330   0.7609 -1.631000 1.553000 
1 1 1    9    1   40 o   36.290   0.5247   35.740   0.8135   36.840   0.6629 -1.101000 1.049000 
1 1 1    9    1   41 o   34.810   0.5250   36.080   0.8144   33.550   0.6629 2.531000 1.050000 
1 1 1    9    1   42 o   34.670   0.8099   19.390   1.3010   49.960   0.9655 -30.57000 1.620000 
1 1 1    9    1   43 o   46.300   0.6093   46.840   0.7148   45.760   0.9869 1.078000 1.219000 
1 1 1    9    1   44 o   13.710   1.8570   13.710   1.8570  ?   ?       ?      ? 
1 1 1    9    1   45 o   21.710   0.8054   21.970   1.1510   21.460   1.1270 0.5085000 1.611000 
1 1 1    9    1   46 o   6.1920   1.7000   6.7800   2.5620   5.6040   2.2360 1.176000 3.400000 
1 1 1    9    1   47 o   46.830   0.5025   46.660   0.7002   47.000   0.7209 -0.3427000 1.005000 
1 1 1    9    1   48 o   43.550   0.5031   43.140   0.6966   43.970   0.7262 -0.8227000 1.006000 
1 1 1    9    1   49 o   46.740   0.4946   46.490   0.6850   47.000   0.7138 -0.5115000 0.9893000 
1 1 1    9    1   50 o   25.120   0.6814   27.200   0.8493   23.040   1.0660 4.153000 1.363000 
1 1 1    9    1   51 o   26.070   0.5982   25.710   0.8164   26.430   0.8747 -0.7243000 1.196000 
1 1 1    9    1   52 o   8.3100   2.6510  ?   ?    8.3100   2.6510      ?      ? 
1 1 1    9    2    0 o   25.600   0.4394   25.600   0.4394   25.600   0.4394 0.000000 0.000000 
1 1 1    9    2    1 o   65.670   0.3307   65.370   0.4655   65.970   0.4698 -0.5953000 0.6614000 
1 1 1    9    2    2 o  201.400   0.9043  202.800   1.2880  199.900   1.2700 2.951000 1.809000 
1 1 1    9    2    3 o   8.9410   0.7914   8.1930   1.2140   9.6890   1.0160 -1.496000 1.583000 
1 1 1    9    2    4 o   80.920   0.3874   80.990   0.5488   80.860   0.5470 0.1244000 0.7748000 
1 1 1    9    2    5 o  151.000   0.6831  150.700   0.9643  151.200   0.9678 -0.5500000 1.366000 
1 1 1    9    2    6 o  199.600   0.8970  199.500   1.2680  199.800   1.2690 -0.2910000 1.794000 
1 1 1    9    2    7 o   22.260   0.3880   21.650   0.5087   22.860   0.5860 -1.211000 0.7760000 
1 1 1    9    2    8 o   90.100   0.4248   89.660   0.5985   90.540   0.6030 -0.8721000 0.8496000 
1 1 1    9    2    9 o   54.130   0.2986   54.300   0.4244   53.960   0.4200 0.3404000 0.5971000 
1 1 1    9    2   10 o   93.480   0.4383   93.610   0.6209   93.350   0.6189 0.2618000 0.8766000 
1 1 1    9    2   11 o   79.380   0.3825   80.220   0.5457   78.550   0.5362 1.666000 0.7650000 
1 1 1    9    2   12 o  118.100   0.5420  118.000   0.7659  118.200   0.7672 -0.2267000 1.084000 
1 1 1    9    2   13 o   48.050   0.2887   48.730   0.4121   47.360   0.4045 1.372000 0.5774000 
1 1 1    9    2   14 o   83.430   0.4001   83.330   0.5643   83.530   0.5673 -0.1995000 0.8002000 
1 1 1    9    2   15 o  101.600   0.4734  102.300   0.6734  100.900   0.6655 1.413000 0.9467000 
1 1 1    9    2   16 f  144.600   0.6572  144.600   0.9296  144.500   0.9293 0.1083000 1.314000 
1 1 1    9    2   17 o   60.320   0.3215   60.930   0.4576   59.720   0.4518 1.202000 0.6431000 
1 1 1    9    2   18 o   73.210   0.3626   73.150   0.5110   73.270   0.5146 -0.1190000 0.7252000 
1 1 1    9    2   19 o   59.420   0.3200   59.140   0.4497   59.700   0.4553 -0.5606000 0.6399000 
1 1 1    9    2   20 o  127.200   0.5833  127.600   0.8276  126.700   0.8223 0.8823000 1.167000 
1 1 1    9    2   21 o  127.100   0.5837  126.000   0.8189  128.100   0.8320 -2.127000 1.167000 
1 1 1    9    2   22 o  124.500   0.5439  124.400   0.8100  124.600   0.7261 -0.2373000 1.088000 
1 1 1    9    2   23 o   91.070   0.4134   90.700   0.6151   91.430   0.5525 -0.7274000 0.8268000 
1 1 1    9    2   24 o  158.600   0.7228  158.700   1.0220  158.500   1.0220 0.2244000 1.446000 
1 1 1    9    2   25 o  115.300   0.5376  115.900   0.7633  114.800   0.7572 1.108000 1.075000 
1 1 1    9    2   26 o   54.180   0.3594   55.470   0.5403   52.890   0.4741 2.583000 0.7188000 
1 1 1    9    2   27 o   97.100   0.4658   97.570   0.6613   96.620   0.6561 0.9501000 0.9316000 
1 1 1    9    2   28 o  132.300   0.6136  131.000   0.8594  133.700   0.8761 -2.672000 1.227000 
1 1 1    9    2   29 o   98.840   0.4791   98.870   0.6784   98.810   0.6766 0.6352000E-01 0.9581000 
1 1 1    9    2   30 o  171.600   0.7866  171.400   1.1100  171.800   1.1150 -0.4525000 1.573000 
1 1 1    9    2   31 o   11.800   1.4010   6.3500   2.5200   17.260   1.2230 -10.91000 2.801000 
1 1 1    9    2   32 o   78.510   0.5034   79.670   0.8314   77.360   0.5677 2.303000 1.007000 
1 1 1    9    2   33 o   86.810   0.4703   86.300   0.7115   87.310   0.6153 -1.018000 0.9406000 
1 1 1    9    2   34 f   80.970   0.4140   81.270   0.5895   80.670   0.5816 0.5985000 0.8281000 
1 1 1    9    2   35 o  116.400   0.5566  117.600   0.7987  115.200   0.7754 2.440000 1.113000 
1 1 1    9    2   36 o   66.870   0.4874   67.870   0.7604   65.860   0.6098 2.014000 0.9748000 
1 1 1    9    2   37 o   80.360   0.5124   80.240   0.8415   80.480   0.5848 -0.2355000 1.025000 
1 1 1    9    2   38 o   21.820   1.2980   21.820   1.2980  ?   ?       ?      ? 
1 1 1    9    2   39 o   28.860   0.6431   29.500   0.9694   28.220   0.8452 1.274000 1.286000 
1 1 1    9    2   40 o   20.400   0.8490   20.040   1.3590   20.770   1.0180 -0.7369000 1.698000 
1 1 1    9    2   41 o   35.440   0.5446   35.370   0.8377   35.510   0.6960 -0.1347000 1.089000 
1 1 1    9    2   42 o   42.310   0.6433  ?   ?    42.310   0.6433      ?      ? 
1 1 1    9    2   43 o   59.260   0.4969   57.570   0.7165   60.950   0.6885 -3.375000 0.9937000 
1 1 1    9    2   44 o   5.6490   2.4270   5.6490   2.4270  ?   ?       ?      ? 
1 1 1    9    2   45 f   19.990   0.8530   18.920   1.2950   21.050   1.1100 -2.131000 1.706000 
1 1 1    9    2   46 o   13.740   1.4210   13.190   1.7970   14.290   2.2030 -1.105000 2.842000 
1 1 1    9    2   47 o   26.160   0.8038   25.880   0.9602   26.440   1.2890 -0.5543000 1.608000 
1 1 1    9    2   48 o   32.080   0.8517  ?   ?    32.080   0.8517      ?      ? 
1 1 1    9    2   49 o   35.950   0.5073   35.260   0.6029   36.640   0.8160 -1.383000 1.015000 
1 1 1    9    2   50 o   10.910   1.5240   9.0680   2.2660   12.760   2.0400 -3.689000 3.049000 
1 1 1    9    2   51 o   38.100   0.4945   36.790   0.6641   39.410   0.7330 -2.618000 0.9891000 
1 1 1    9    2   52 o   15.430   1.4050  ?   ?    15.430   1.4050      ?      ? 
1 1 1    9    3    0 o  182.600   1.1620  182.600   1.1620  182.600   1.1620 0.000000 0.000000 
1 1 1    9    3    1 o   51.030   0.2887   51.030   0.4073   51.020   0.4092 0.1429000E-01 0.5774000 
1 1 1    9    3    2 o  140.300   0.6368  141.300   0.9068  139.300   0.8942 2.030000 1.274000 
1 1 1    9    3    3 o   35.010   0.2750   34.520   0.3955   35.500   0.3821 -0.9805000 0.5500000 
1 1 1    9    3    4 o  116.500   0.5345  116.300   0.7547  116.700   0.7570 -0.3863000 1.069000 
1 1 1    9    3    5 o   36.640   0.3040   36.900   0.3971   36.390   0.4603 0.5041000 0.6079000 
1 1 1    9    3    6 o   95.380   0.4456   95.810   0.6330   94.950   0.6274 0.8676000 0.8912000 
1 1 1    9    3    7 o   49.500   0.2881   49.420   0.4071   49.570   0.4078 -0.1517000 0.5762000 
1 1 1    9    3    8 o   31.140   0.3742   31.440   0.4803   30.840   0.5740 0.6024000 0.7484000 
1 1 1    9    3    9 o   46.240   0.2860   46.400   0.4033   46.080   0.4056 0.3158000 0.5720000 
1 1 1    9    3   10 o  200.700   0.9028  199.600   1.2700  201.900   1.2840 -2.321000 1.806000 
1 1 1    9    3   11 o   10.770   0.7005   10.720   0.9871   10.810   0.9944 -0.8140000E-01 1.401000 
1 1 1    9    3   12 o   93.000   0.4373   93.530   0.6220   92.460   0.6149 1.071000 0.8746000 
1 1 1    9    3   13 o  100.500   0.4687  100.200   0.6608  100.800   0.6647 -0.5997000 0.9373000 
1 1 1    9    3   14 o  101.200   0.4720  100.400   0.6626  102.000   0.6724 -1.564000 0.9440000 
1 1 1    9    3   15 o  120.800   0.5547  121.300   0.7879  120.300   0.7810 1.074000 1.109000 
1 1 1    9    3   16 o   54.710   0.3071   55.050   0.4344   54.370   0.4343 0.6762000 0.6142000 
1 1 1    9    3   17 o  171.300   0.7749  171.800   1.0990  170.900   1.0930 0.9091000 1.550000 
1 1 1    9    3   18 f  126.100   0.5483  126.000   0.8172  126.100   0.7312 -0.7584000E-01 1.097000 
1 1 1    9    3   19 o   67.680   0.3278   67.740   0.4900   67.620   0.4356 0.1252000 0.6556000 
1 1 1    9    3   20 o   88.230   0.4218   88.180   0.5961   88.280   0.5969 -0.9729000E-01 0.8435000 
1 1 1    9    3   21 o  127.100   0.5838  126.900   0.8242  127.300   0.8272 -0.4482000 1.168000 
1 1 1    9    3   22 o  158.500   0.7211  158.900   1.0230  158.000   1.0170 0.9331000 1.442000 
1 1 1    9    3   23 f  207.300   0.9366  207.300   1.3250  207.200   1.3250 0.1734000 1.873000 
1 1 1    9    3   24 o   45.200   0.3191   45.980   0.4524   44.410   0.4500 1.562000 0.6381000 
1 1 1    9    3   25 o  218.400   0.9881  219.200   1.4020  217.600   1.3930 1.630000 1.976000 
1 1 1    9    3   26 o  106.700   0.5037  104.800   0.7005  108.500   0.7242 -3.746000 1.007000 
1 1 1    9    3   27 o   83.150   0.4488   84.680   0.6859   81.630   0.5789 3.050000 0.8976000 
1 1 1    9    3   28 o  104.100   0.4972  103.500   0.7008  104.700   0.7055 -1.257000 0.9944000 
1 1 1    9    3   29 o  202.900   1.1290  202.500   1.8390  203.200   1.3090 -0.6924000 2.257000 
1 1 1    9    3   30 o   98.220   0.5867   98.370   0.9599   98.060   0.6750 0.3101000 1.173000 
1 1 1    9    3   31 o   27.790   0.6783   27.820   1.0680   27.760   0.8361 0.6568000E-01 1.357000 
1 1 1    9    3   32 o   78.960   0.4433   78.270   0.6680   79.650   0.5829 -1.374000 0.8865000 
1 1 1    9    3   33 o   36.020   0.4108   36.530   0.5938   35.520   0.5679 1.008000 0.8217000 
1 1 1    9    3   34 f   97.710   0.4784   98.040   0.6823   97.380   0.6708 0.6546000 0.9568000 
1 1 1    9    3   35 o  108.700   0.4965  108.900   0.6670  108.400   0.7356 0.5005000 0.9930000 
1 1 1    9    3   36 o   53.770   0.3377   53.540   0.4585   54.000   0.4960 -0.4573000 0.6755000 
1 1 1    9    3   37 o   27.090   0.5303   27.140   0.8447   27.050   0.6414 0.9161000E-01 1.061000 
1 1 1    9    3   38 o   66.870   0.4901   66.510   0.7656   67.230   0.6119 -0.7157000 0.9801000 
1 1 1    9    3   39 f   26.720   0.6360   27.720   1.0290   25.720   0.7474 2.002000 1.272000 
1 1 1    9    3   40 o   10.950   1.5030   11.840   2.3440   10.050   1.8820 1.791000 3.006000 
1 1 1    9    3   41 o   77.150   0.5220   77.260   0.8183   77.030   0.6484 0.2346000 1.044000 
1 1 1    9    3   42 o   24.340   0.8090  ?   ?    24.340   0.8090      ?      ? 
1 1 1    9    3   43 o   25.780   0.7062   22.460   1.1680   29.100   0.7943 -6.642000 1.412000 
1 1 1    9    3   44 o   38.680   0.5113   39.070   0.7714   38.300   0.6713 0.7707000 1.023000 
1 1 1    9    3   45 f   51.850   0.4861   50.570   0.7095   53.140   0.6647 -2.573000 0.9722000 
1 1 1    9    3   46 o   17.360   1.2120   18.360   1.2900   16.370   2.0530 1.989000 2.424000 
1 1 1    9    3   47 o   42.980   0.6093   41.640   0.7205   44.320   0.9827 -2.679000 1.219000 
1 1 1    9    3   48 o   42.290   0.6214   40.970   0.7198   43.610   1.0130 -2.640000 1.243000 
1 1 1    9    3   49 o   15.700   1.3510   13.820   1.7610   17.570   2.0500 -3.750000 2.702000 
1 1 1    9    3   50 o   13.150   2.1210  ?   ?    13.150   2.1210      ?      ? 
1 1 1    9    3   51 o   5.5490   1.6210   4.7400   1.9910   6.3580   2.5590 -1.618000 3.242000 
1 1 1    9    3   52 o   17.270   1.4160  ?   ?    17.270   1.4160      ?      ? 
1 1 1    9    4    0 o  225.800   1.4330  225.800   1.4330  225.800   1.4330 0.000000 0.000000 
1 1 1    9    4    1 o   64.840   0.3297   65.210   0.4678   64.470   0.4647 0.7326000 0.6594000 
1 1 1    9    4    2 o  108.100   0.4985  108.900   0.7102  107.300   0.6997 1.587000 0.9970000 
1 1 1    9    4    3 o   51.160   0.2924   51.350   0.4142   50.960   0.4128 0.3904000 0.5848000 
1 1 1    9    4    4 o  113.100   0.5628  113.400   0.8532  112.800   0.7342 0.5371000 1.126000 
1 1 1    9    4    5 o   69.800   0.4003   69.550   0.5648   70.040   0.5675 -0.4888000 0.8007000 
1 1 1    9    4    6 o  133.300   0.6070  133.700   0.8603  133.000   0.8564 0.6391000 1.214000 
1 1 1    9    4    7 o   78.600   0.3804   78.670   0.5376   78.530   0.5383 0.1349000 0.7608000 
1 1 1    9    4    8 o   86.610   0.4122   86.860   0.5845   86.360   0.5815 0.5042000 0.8245000 
1 1 1    9    4    9 o   16.670   0.4735   17.480   0.6437   15.860   0.6946 1.626000 0.9470000 
1 1 1    9    4   10 o  140.800   0.6399  140.300   0.9018  141.200   0.9080 -0.9079000 1.280000 
1 1 1    9    4   11 o   40.580   0.2851   40.230   0.4028   40.930   0.4036 -0.7025000 0.5702000 
1 1 1    9    4   12 o   70.760   0.3531   70.930   0.5013   70.590   0.4975 0.3428000 0.7063000 
1 1 1    9    4   13 o   63.780   0.3146   63.590   0.4680   63.970   0.4206 -0.3787000 0.6292000 
1 1 1    9    4   14 o  120.900   0.5267  120.500   0.7830  121.300   0.7045 -0.7785000 1.053000 
1 1 1    9    4   15 o   25.130   0.3563   25.220   0.4912   25.030   0.5164 0.1942000 0.7127000 
1 1 1    9    4   16 o  100.900   0.4718  101.700   0.6714  100.200   0.6629 1.442000 0.9435000 
1 1 1    9    4   17 o   45.000   0.2974   45.370   0.4236   44.620   0.4175 0.7488000 0.5948000 
1 1 1    9    4   18 o  250.000   1.1230  250.200   1.5900  249.700   1.5870 0.4574000 2.246000 
1 1 1    9    4   19 o   48.060   0.3019   47.930   0.4284   48.200   0.4256 -0.2710000 0.6039000 
1 1 1    9    4   20 o   81.400   0.3973   80.830   0.5597   81.960   0.5639 -1.131000 0.7945000 
1 1 1    9    4   21 o   75.940   0.3790   76.050   0.5364   75.840   0.5355 0.2089000 0.7579000 
1 1 1    9    4   22 o   42.970   0.3575   40.180   0.5058   45.760   0.5054 -5.579000 0.7150000 
1 1 1    9    4   23 o  184.300   0.8351  185.100   1.1860  183.500   1.1760 1.576000 1.670000 
1 1 1    9    4   24 o  108.700   0.5518  109.200   0.8389  108.200   0.7172 1.018000 1.104000 
1 1 1    9    4   25 o  168.300   0.8272  167.400   1.2440  169.300   1.0900 -1.899000 1.654000 
1 1 1    9    4   26 o   79.320   0.4938   78.200   0.8029   80.450   0.5750 -2.250000 0.9876000 
1 1 1    9    4   27 o  163.000   0.9120  162.600   1.4870  163.300   1.0560 -0.6929000 1.824000 
1 1 1    9    4   28 o  144.000   0.7158  141.100   1.0650  146.900   0.9572 -5.812000 1.432000 
1 1 1    9    4   29 o  101.200   0.5324  101.900   0.8107  100.600   0.6902 1.265000 1.065000 
1 1 1    9    4   30 o  175.000   0.8017  174.800   1.1330  175.100   1.1350 -0.3000000 1.603000 
1 1 1    9    4   31 o   85.540   0.4711   84.730   0.7100   86.340   0.6195 -1.616000 0.9423000 
1 1 1    9    4   32 o  130.700   0.6114  130.800   0.8662  130.600   0.8631 0.2075000 1.223000 
1 1 1    9    4   33 o   29.880   0.4777   30.420   0.6780   29.340   0.6731 1.076000 0.9553000 
1 1 1    9    4   34 o   30.990   0.4643   30.450   0.6818   31.530   0.6305 -1.080000 0.9287000 
1 1 1    9    4   35 o   99.430   0.4862   99.270   0.6902   99.580   0.6850 -0.3030000 0.9724000 
1 1 1    9    4   36 o   48.430   0.3667   49.000   0.5283   47.860   0.5086 1.141000 0.7333000 
1 1 1    9    4   37 o   73.630   0.3952   73.160   0.5595   74.090   0.5584 -0.9315000 0.7905000 
1 1 1    9    4   38 o   37.610   0.4500   36.080   0.6864   39.150   0.5822 -3.066000 0.9001000 
1 1 1    9    4   39 o   52.110   0.3734   52.760   0.5963   51.470   0.4497 1.293000 0.7469000 
1 1 1    9    4   40 o   46.340   0.4494   46.470   0.7533   46.210   0.4902 0.2510000 0.8988000 
1 1 1    9    4   41 o   77.410   0.5241   77.340   0.8198   77.480   0.6531 -0.1444000 1.048000 
1 1 1    9    4   42 o   10.770   1.6300   11.600   2.2870   9.9310   2.3230 1.668000 3.260000 
1 1 1    9    4   43 o   19.820   0.8709   20.050   1.2970   19.600   1.1620 0.4532000 1.742000 
1 1 1    9    4   44 f   24.800   0.7228   24.120   1.1090   25.490   0.9274 -1.369000 1.446000 
1 1 1    9    4   45 o   36.190   0.7366  ?   ?    36.190   0.7366      ?      ? 
1 1 1    9    4   46 o   39.580   0.5018   38.880   0.7484   40.270   0.6686 -1.392000 1.004000 
1 1 1    9    4   47 o   13.970   1.5290   13.900   1.7690   14.050   2.4950 -0.1495000 3.059000 
1 1 1    9    4   48 o   18.870   1.1730   16.920   1.4880   20.810   1.8130 -3.890000 2.345000 
1 1 1    9    4   49 o   47.470   0.6292   46.490   0.7209   48.460   1.0310 -1.968000 1.258000 
1 1 1    9    4   50 o   30.910   0.7602   31.050   0.8556   30.760   1.2570 0.2918000 1.520000 
1 1 1    9    4   51 o   32.000   0.7207   31.290   0.8111   32.700   1.1920 -1.413000 1.441000 
1 1 1    9    4   52 o   20.930   1.1100   20.730   1.4920   21.140   1.6430 -0.4067000 2.220000 
1 1 1    9    4   54 o   5.1860   2.2230  ?   ?    5.1860   2.2230      ?      ? 
1 1 1    9    5    0 o  221.400   1.4050  221.400   1.4050  221.400   1.4050 0.000000 0.000000 
1 1 1    9    5    1 o   52.480   0.2950   52.350   0.4198   52.600   0.4146 -0.2560000 0.5901000 
1 1 1    9    5    2 o  152.400   0.6901  151.900   0.9727  153.000   0.9792 -1.107000 1.380000 
1 1 1    9    5    3 o   94.130   0.4420   93.810   0.6230   94.450   0.6270 -0.6449000 0.8839000 
1 1 1    9    5    4 o  203.900   0.9164  203.400   1.2920  204.500   1.3000 -1.099000 1.833000 
1 1 1    9    5    5 o   13.140   0.5589   13.710   0.7489   12.570   0.8297 1.144000 1.118000 
1 1 1    9    5    6 o   78.210   0.3795   77.720   0.5329   78.690   0.5405 -0.9668000 0.7590000 
1 1 1    9    5    7 o   70.050   0.3326   70.640   0.4985   69.460   0.4404 1.171000 0.6652000 
1 1 1    9    5    8 o   62.680   0.4026   62.670   0.6581   62.690   0.4640 -0.1778000E-01 0.8053000 
1 1 1    9    5    9 o   83.610   0.4014   83.340   0.5659   83.880   0.5696 -0.5333000 0.8029000 
1 1 1    9    5   10 o   28.670   0.3239   28.900   0.4535   28.440   0.4625 0.4536000 0.6477000 
1 1 1    9    5   11 o   84.270   0.4035   83.890   0.5691   84.650   0.5722 -0.7677000 0.8070000 
1 1 1    9    5   12 o   79.260   0.3851   79.350   0.5450   79.160   0.5443 0.1876000 0.7703000 
1 1 1    9    5   13 o   37.550   0.2947   36.890   0.4137   38.200   0.4198 -1.314000 0.5894000 
1 1 1    9    5   14 o  102.100   0.4767  101.800   0.6717  102.400   0.6765 -0.6731000 0.9534000 
1 1 1    9    5   15 o   12.050   0.6987   11.560   1.0080   12.540   0.9674 -0.9791000 1.397000 
1 1 1    9    5   16 o  112.600   0.5210  112.200   0.7345  113.000   0.7392 -0.7386000 1.042000 
1 1 1    9    5   17 o   49.780   0.3315   49.750   0.5052   49.820   0.4294 -0.7684000E-01 0.6631000 
1 1 1    9    5   18 o   76.970   0.4116   77.500   0.6270   76.440   0.5334 1.064000 0.8232000 
1 1 1    9    5   19 o  120.000   0.5988  120.700   0.9106  119.300   0.7779 1.344000 1.198000 
1 1 1    9    5   20 o   94.430   0.4854   94.570   0.7358   94.300   0.6333 0.2702000 0.9708000 
1 1 1    9    5   21 o  104.700   0.5314  105.600   0.8101  103.700   0.6880 1.924000 1.063000 
1 1 1    9    5   22 o  121.800   0.6090  122.700   0.9274  120.900   0.7896 1.820000 1.218000 
1 1 1    9    5   23 o   47.600   0.4237   48.700   0.6680   46.500   0.5213 2.196000 0.8473000 
1 1 1    9    5   24 o  137.200   0.6810  137.200   1.0310  137.100   0.8899 0.1181000 1.362000 
1 1 1    9    5   25 o   71.610   0.4089   71.740   0.6239   71.470   0.5289 0.2694000 0.8179000 
1 1 1    9    5   26 o   98.490   0.5110   97.470   0.7668   99.500   0.6756 -2.035000 1.022000 
1 1 1    9    5   27 o  145.000   0.6674  145.300   0.9451  144.800   0.9424 0.4901000 1.335000 
1 1 1    9    5   28 o  165.700   0.7585  165.700   1.0740  165.600   1.0720 0.1162000 1.517000 
1 1 1    9    5   29 o  111.000   0.5294  111.500   0.7533  110.400   0.7442 1.064000 1.059000 
1 1 1    9    5   30 o   54.680   0.4351   54.610   0.6246   54.750   0.6058 -0.1399000 0.8702000 
1 1 1    9    5   31 o   40.090   0.5243   41.900   0.7915   38.280   0.6878 3.626000 1.049000 
1 1 1    9    5   32 o   17.370   0.8018   18.330   1.0970   16.400   1.1700 1.922000 1.604000 
1 1 1    9    5   33 o   34.530   0.4711   35.730   0.6970   33.330   0.6339 2.405000 0.9422000 
1 1 1    9    5   34 o   87.730   0.4458   87.520   0.6326   87.940   0.6282 -0.4130000 0.8915000 
1 1 1    9    5   35 o   92.220   0.4597   92.600   0.6541   91.840   0.6461 0.7592000 0.9194000 
1 1 1    9    5   36 o   39.420   0.3764   39.640   0.5631   39.190   0.4997 0.4537000 0.7529000 
1 1 1    9    5   37 o  141.100   0.6263  140.500   0.9320  141.600   0.8367 -1.104000 1.253000 
1 1 1    9    5   38 f   48.480   0.3589   48.440   0.5083   48.530   0.5070 -0.9079000E-01 0.7179000 
1 1 1    9    5   39 o   62.240   0.4036   61.940   0.6131   62.550   0.5251 -0.6101000 0.8073000 
1 1 1    9    5   40 o   52.570   0.3854   52.400   0.5931   52.740   0.4924 -0.3363000 0.7709000 
1 1 1    9    5   41 o   76.300   0.4648   76.680   0.6620   75.920   0.6528 0.7623000 0.9297000 
1 1 1    9    5   42 o   24.160   0.7041   23.460   1.1700   24.860   0.7836 -1.405000 1.408000 
1 1 1    9    5   43 o   12.580   1.4610   12.080   2.2810   13.090   1.8280 -1.018000 2.923000 
1 1 1    9    5   44 o   37.510   0.7491  ?   ?    37.510   0.7491      ?      ? 
1 1 1    9    5   45 o   32.340   0.5887   32.820   0.8719   31.860   0.7914 0.9543000 1.177000 
1 1 1    9    5   46 o   21.550   0.8146   20.890   1.2240   22.210   1.0750 -1.317000 1.629000 
1 1 1    9    5   47 o   42.340   0.5186   41.150   0.7491   43.530   0.7174 -2.387000 1.037000 
1 1 1    9    5   48 o   21.220   0.8350   20.860   1.2530   21.590   1.1040 -0.7335000 1.670000 
1 1 1    9    5   49 o   12.380   1.8100   12.580   2.1000   12.190   2.9480 0.3902000 3.619000 
1 1 1    9    5   50 o   26.390   0.8607   26.830   0.9609   25.950   1.4280 0.8740000 1.721000 
1 1 1    9    5   51 o   55.650   0.6215   55.040   0.7170   56.260   1.0150 -1.216000 1.243000 
1 1 1    9    5   52 o   17.680   1.2010   17.630   1.3030   17.730   2.0180 -0.9783000E-01 2.402000 
1 1 1    9    5   53 o   34.230   1.2480   45.850   0.8753   22.620   2.3370 23.23000 2.496000 
1 1 1    9    5   54 o   8.8520   2.0690   7.9090   2.8370   9.7950   3.0120 -1.886000 4.138000 
1 1 1    9    5   55 o   15.940   1.4180  ?   ?    15.940   1.4180      ?      ? 
1 1 1    9    6    0 o   18.020   0.6265   18.020   0.6265   18.020   0.6265 0.000000 0.000000 
1 1 1    9    6    1 o   83.380   0.4012   83.020   0.5659   83.750   0.5687 -0.7303000 0.8023000 
1 1 1    9    6    2 o  133.600   0.6094  132.900   0.8572  134.400   0.8663 -1.506000 1.219000 
1 1 1    9    6    3 o   89.710   0.4267   90.140   0.6064   89.280   0.6006 0.8573000 0.8535000 
1 1 1    9    6    4 o   58.200   0.3190   58.730   0.4540   57.660   0.4483 1.068000 0.6381000 
1 1 1    9    6    5 o   51.610   0.3028   52.460   0.4342   50.770   0.4223 1.690000 0.6057000 
1 1 1    9    6    6 o   99.400   0.5030   98.800   0.7571   99.990   0.6624 -1.198000 1.006000 
1 1 1    9    6    7 f   37.160   0.3191   36.870   0.4783   37.450   0.4226 -0.5736000 0.6382000 
1 1 1    9    6    8 o   85.360   0.4095   84.430   0.5744   86.290   0.5837 -1.864000 0.8189000 
1 1 1    9    6    9 o   37.710   0.3008   37.190   0.4303   38.230   0.4203 -1.038000 0.6015000 
1 1 1    9    6   10 o  188.500   0.8498  187.800   1.1980  189.300   1.2060 -1.413000 1.700000 
1 1 1    9    6   11 o   18.180   0.4742   18.180   0.6680   18.180   0.6732 -0.5524000E-02 0.9483000 
1 1 1    9    6   12 o  120.400   0.5540  120.700   0.7856  120.000   0.7813 0.6430000 1.108000 
1 1 1    9    6   13 o   17.780   0.5019   17.110   0.7560   18.450   0.6602 -1.339000 1.004000 
1 1 1    9    6   14 o   23.080   0.4501   22.640   0.7148   23.530   0.5473 -0.8878000 0.9003000 
1 1 1    9    6   15 o   21.590   0.4190   21.690   0.5953   21.500   0.5898 0.1900000 0.8380000 
1 1 1    9    6   16 o   85.110   0.4115   85.210   0.5837   85.020   0.5801 0.1935000 0.8230000 
1 1 1    9    6   17 o   77.480   0.3846   78.120   0.5491   76.840   0.5387 1.280000 0.7692000 
1 1 1    9    6   18 o  114.000   0.5291  114.400   0.7522  113.500   0.7444 0.8949000 1.058000 
1 1 1    9    6   19 o  117.200   0.5437  117.400   0.7710  117.100   0.7668 0.2880000 1.087000 
1 1 1    9    6   20 o  217.200   0.9793  216.500   1.3800  218.000   1.3890 -1.441000 1.959000 
1 1 1    9    6   21 o  236.800   1.0660  237.800   1.5140  235.900   1.5020 1.901000 2.133000 
1 1 1    9    6   22 o  100.900   0.5162  101.300   0.7840  100.500   0.6718 0.8699000 1.032000 
1 1 1    9    6   23 o  120.600   0.6467  122.500   0.9289  118.800   0.8999 3.718000 1.293000 
1 1 1    9    6   24 o  158.200   0.7794  158.300   1.1800  158.000   1.0190 0.3261000 1.559000 
1 1 1    9    6   25 o   59.070   0.3458   58.210   0.4909   59.930   0.4871 -1.716000 0.6916000 
1 1 1    9    6   26 o   71.630   0.3828   71.210   0.5389   72.040   0.5438 -0.8259000 0.7656000 
1 1 1    9    6   27 o   44.760   0.3717   44.890   0.5395   44.620   0.5115 0.2659000 0.7435000 
1 1 1    9    6   28 o  113.800   0.5819  112.400   0.8721  115.300   0.7705 -2.900000 1.164000 
1 1 1    9    6   29 o  204.800   0.9308  204.800   1.3160  204.700   1.3160 0.8119000E-01 1.862000 
1 1 1    9    6   30 o   76.380   0.4155   76.100   0.5904   76.660   0.5847 -0.5611000 0.8309000 
1 1 1    9    6   31 o  109.500   0.5271  110.800   0.7529  108.200   0.7379 2.618000 1.054000 
1 1 1    9    6   32 o   49.210   0.3870   49.120   0.5527   49.300   0.5419 -0.1777000 0.7740000 
1 1 1    9    6   33 o  111.300   0.5059  111.900   0.7579  110.700   0.6703 1.158000 1.012000 
1 1 1    9    6   34 o   90.500   0.4331   90.850   0.6483   90.140   0.5744 0.7132000 0.8662000 
1 1 1    9    6   35 o   11.990   1.1680   10.280   1.9510   13.690   1.2830 -3.415000 2.335000 
1 1 1    9    6   36 o   68.420   0.3686   68.190   0.5515   68.660   0.4893 -0.4650000 0.7372000 
1 1 1    9    6   37 o   37.650   0.4111   37.460   0.5847   37.850   0.5780 -0.3931000 0.8221000 
1 1 1    9    6   38 o   73.400   0.3990   73.600   0.5679   73.210   0.5606 0.3869000 0.7980000 
1 1 1    9    6   39 o   43.780   0.3782   42.990   0.5443   44.560   0.5253 -1.565000 0.7564000 
1 1 1    9    6   40 o   26.510   0.5498   28.030   0.8190   24.980   0.7339 3.046000 1.100000 
1 1 1    9    6   41 o   99.410   0.5616   98.960   0.7936   99.860   0.7950 -0.8976000 1.123000 
1 1 1    9    6   42 o   20.280   0.7312   20.280   1.0770   20.270   0.9896 0.4730000E-02 1.462000 
1 1 1    9    6   43 o   11.190   1.3260   12.080   1.8100   10.310   1.9390 1.778000 2.652000 
1 1 1    9    6   44 o   5.9040   1.6540   5.0760   2.3260   6.7310   2.3520 -1.655000 3.308000 
1 1 1    9    6   45 o   60.680   0.5297   59.690   0.7500   61.660   0.7481 -1.963000 1.059000 
1 1 1    9    6   46 o   25.170   0.7472   26.140   1.0520   24.200   1.0610 1.935000 1.494000 
1 1 1    9    6   47 o   18.800   0.9556   17.830   1.4400   19.770   1.2570 -1.941000 1.911000 
1 1 1    9    6   48 o   28.520   0.9666   28.520   0.9666  ?   ?       ?      ? 
1 1 1    9    6   49 o   26.700   0.7096   26.170   1.0410   27.220   0.9652 -1.048000 1.419000 
1 1 1    9    6   50 o   34.280   0.5618   34.560   0.8204   34.000   0.7678 0.5650000 1.124000 
1 1 1    9    6   51 o   22.590   0.9729   21.070   1.1920   24.110   1.5380 -3.043000 1.946000 
1 1 1    9    6   52 o   24.660   0.8932   24.060   1.0510   25.250   1.4440 -1.187000 1.786000 
1 1 1    9    6   53 o   41.610   1.0540   46.040   1.3680   37.180   1.6050 8.864000 2.109000 
1 1 1    9    6   54 o   11.920   2.2030   12.520   2.9420   11.320   3.2790 1.199000 4.406000 
1 1 1    9    6   55 o   19.610   1.2150   19.120   1.7030   20.090   1.7340 -0.9715000 2.430000 
1 1 1    9    6   56 o   25.010   1.3580  ?   ?    25.010   1.3580      ?      ? 
1 1 1    9    7    0 o  148.700   0.9554  148.700   0.9554  148.700   0.9554 0.000000 0.000000 
1 1 1    9    7    1 o   29.450   0.3249   29.020   0.4640   29.870   0.4551 -0.8447000 0.6499000 
1 1 1    9    7    2 o  179.600   0.8102  179.800   1.1470  179.300   1.1440 0.5373000 1.620000 
1 1 1    9    7    3 o   50.560   0.3027   50.430   0.4266   50.690   0.4297 -0.2610000 0.6055000 
1 1 1    9    7    4 o  167.000   0.7555  167.900   1.0740  166.200   1.0630 1.718000 1.511000 
1 1 1    9    7    5 o   48.050   0.2835   48.750   0.3843   47.350   0.4168 1.397000 0.5669000 
1 1 1    9    7    6 o  177.700   0.7608  178.200   1.0170  177.200   1.1310 0.9751000 1.522000 
1 1 1    9    7    7 o   61.900   0.3145   61.240   0.4149   62.550   0.4727 -1.314000 0.6289000 
1 1 1    9    7    8 o   55.630   0.3422   56.290   0.4520   54.970   0.5140 1.323000 0.6845000 
1 1 1    9    7    9 o   32.910   0.3040   32.630   0.4047   33.190   0.4536 -0.5537000 0.6079000 
1 1 1    9    7   10 o  210.300   0.8973  210.400   1.1970  210.200   1.3370 0.1571000 1.795000 
1 1 1    9    7   11 o   38.420   0.3081   37.810   0.4423   39.040   0.4291 -1.233000 0.6162000 
1 1 1    9    7   12 o  133.100   0.6094  133.500   0.8652  132.600   0.8583 0.8645000 1.219000 
1 1 1    9    7   13 o   33.350   0.3295   32.990   0.4791   33.700   0.4525 -0.7067000 0.6590000 
1 1 1    9    7   14 o  109.300   0.5092  109.600   0.7238  109.000   0.7163 0.6322000 1.018000 
1 1 1    9    7   15 o   58.450   0.3276   58.470   0.4676   58.430   0.4591 0.3953000E-01 0.6553000 
1 1 1    9    7   16 o   73.150   0.3703   73.000   0.5255   73.300   0.5220 -0.3000000 0.7407000 
1 1 1    9    7   17 o   79.980   0.3961   80.140   0.5628   79.830   0.5574 0.3042000 0.7921000 
1 1 1    9    7   18 o  112.100   0.5225  112.100   0.7398  112.100   0.7380 0.1492000E-01 1.045000 
1 1 1    9    7   19 o  162.800   0.7989  162.300   1.2060  163.300   1.0480 -0.9045000 1.598000 
1 1 1    9    7   20 o  193.700   0.9456  194.200   1.4330  193.200   1.2340 0.9845000 1.891000 
1 1 1    9    7   21 o   79.490   0.4868   79.290   0.7960   79.690   0.5607 -0.3957000 0.9737000 
1 1 1    9    7   22 o   69.460   0.4214   72.230   0.6074   66.680   0.5844 5.546000 0.8428000 
1 1 1    9    7   23 o  159.700   0.7279  161.500   1.0400  157.900   1.0180 3.572000 1.456000 
1 1 1    9    7   24 o   52.260   0.4109   54.060   0.6688   50.460   0.4775 3.600000 0.8217000 
1 1 1    9    7   25 o  100.300   0.4792  100.600   0.6799   99.920   0.6754 0.7228000 0.9584000 
1 1 1    9    7   26 o  118.800   0.5561  117.400   0.7778  120.200   0.7950 -2.771000 1.112000 
1 1 1    9    7   27 o   57.240   0.3716   57.480   0.5320   57.010   0.5190 0.4712000 0.7432000 
1 1 1    9    7   28 o  131.200   0.6110  131.300   0.8641  131.200   0.8641 0.9879000E-01 1.222000 
1 1 1    9    7   29 o  190.700   0.8689  189.600   1.2220  191.800   1.2360 -2.226000 1.738000 
1 1 1    9    7   30 o   85.640   0.4572   86.040   0.7238   85.230   0.5589 0.8134000 0.9145000 
1 1 1    9    7   31 o  158.900   0.6942  159.000   1.0360  158.800   0.9248 0.2502000 1.388000 
1 1 1    9    7   32 o   82.850   0.4094   82.870   0.6084   82.830   0.5480 0.3942000E-01 0.8188000 
1 1 1    9    7   33 o   24.470   0.6343   23.550   1.0190   25.390   0.7560 -1.840000 1.269000 
1 1 1    9    7   34 o   27.530   0.5554   27.360   0.7897   27.690   0.7811 -0.3331000 1.111000 
1 1 1    9    7   35 o   49.040   0.3858   48.830   0.5485   49.250   0.5426 -0.4169000 0.7716000 
1 1 1    9    7   36 o   13.590   1.0270   13.140   1.5170   14.030   1.3840 -0.8935000 2.053000 
1 1 1    9    7   37 o   56.070   0.3760   56.650   0.5376   55.490   0.5257 1.160000 0.7520000 
1 1 1    9    7   38 o   20.720   0.6657   21.520   0.9317   19.930   0.9512 1.596000 1.331000 
1 1 1    9    7   39 o   19.140   0.7026   20.310   0.9448   17.960   1.0400 2.349000 1.405000 
1 1 1    9    7   40 o   63.880   0.3790   63.890   0.5370   63.870   0.5350 0.1322000E-01 0.7580000 
1 1 1    9    7   41 o   87.740   0.4471   87.860   0.6344   87.610   0.6303 0.2509000 0.8943000 
1 1 1    9    7   42 o   5.4660   1.5930   6.3140   2.4080   4.6190   2.0870 1.695000 3.186000 
1 1 1    9    7   43 o   14.350   1.0700   13.430   1.6410   15.280   1.3730 -1.841000 2.140000 
1 1 1    9    7   44 o   29.400   0.5507   28.910   0.7933   29.880   0.7640 -0.9668000 1.101000 
1 1 1    9    7   45 o   9.9270   1.5260   9.0280   2.3170   10.820   1.9880 -1.797000 3.053000 
1 1 1    9    7   46 o   27.720   0.7094   28.030   1.0120   27.400   0.9944 0.6274000 1.419000 
1 1 1    9    7   47 o   24.290   0.8029   24.010   1.1680   24.570   1.1020 -0.5531000 1.606000 
1 1 1    9    7   48 o   32.380   0.6413   31.660   0.9426   33.110   0.8697 -1.450000 1.283000 
1 1 1    9    7   49 o   26.580   1.0770   26.580   1.0770  ?   ?       ?      ? 
1 1 1    9    7   50 o   26.220   0.7202   27.510   0.9905   24.930   1.0460 2.579000 1.440000 
1 1 1    9    7   51 o   8.6390   1.7910   10.550   2.4690   6.7320   2.5960 3.814000 3.583000 
1 1 1    9    7   52 o   24.300   0.7513   25.680   1.1020   22.920   1.0210 2.759000 1.503000 
1 1 1    9    7   53 o   53.280   1.4120  ?   ?    53.280   1.4120      ?      ? 
1 1 1    9    7   54 o   19.410   1.4810   18.970   2.2050   19.860   1.9780 -0.8898000 2.962000 
1 1 1    9    7   55 o   8.0790   2.1630   6.4310   2.8490   9.7270   3.2570 -3.296000 4.327000 
1 1 1    9    7   56 o   32.110   0.8287   32.260   1.1510   31.960   1.1920 0.2974000 1.657000 
1 1 1    9    7   57 o   7.8000   1.7640   5.1330   2.3180   10.470   2.6600 -5.334000 3.529000 
1 1 1    9    8    0 o   16.430   0.7738   16.430   0.7738   16.430   0.7738 0.000000 0.000000 
1 1 1    9    8    1 f   89.100   0.4281   89.150   0.6058   89.060   0.6051 0.9025000E-01 0.8562000 
1 1 1    9    8    2 o   58.990   0.3306   59.280   0.4725   58.710   0.4626 0.5679000 0.6612000 
1 1 1    9    8    3 o   33.740   0.3295   34.140   0.4521   33.340   0.4793 0.7982000 0.6589000 
1 1 1    9    8    4 o  151.500   0.6890  153.200   0.9851  149.800   0.9635 3.390000 1.378000 
1 1 1    9    8    5 o   30.870   0.3352   30.340   0.4630   31.390   0.4849 -1.046000 0.6704000 
1 1 1    9    8    6 o  110.000   0.5124  111.300   0.7322  108.800   0.7169 2.498000 1.025000 
1 1 1    9    8    7 o   15.840   0.6391   16.470   0.7861   15.210   1.0080 1.254000 1.278000 
1 1 1    9    8    8 o   32.860   0.3667   33.940   0.4679   31.780   0.5649 2.165000 0.7335000 
1 1 1    9    8    9 o   68.170   0.3558   67.730   0.5039   68.600   0.5025 -0.8699000 0.7116000 
1 1 1    9    8   10 o  192.100   0.8666  191.900   1.2240  192.400   1.2270 -0.5042000 1.733000 
1 1 1    9    8   11 o   45.230   0.3106   45.680   0.4464   44.780   0.4321 0.9076000 0.6213000 
1 1 1    9    8   12 o   71.100   0.3947   70.920   0.5177   71.280   0.5959 -0.3650000 0.7893000 
1 1 1    9    8   13 o   73.530   0.3730   73.820   0.5293   73.240   0.5255 0.5758000 0.7459000 
1 1 1    9    8   14 o  220.100   0.9904  219.900   1.3990  220.400   1.4020 -0.4642000 1.981000 
1 1 1    9    8   15 o   50.500   0.3165   50.230   0.4523   50.770   0.4429 -0.5384000 0.6330000 
1 1 1    9    8   16 o   68.270   0.3869   68.740   0.5903   67.810   0.5003 0.9306000 0.7738000 
1 1 1    9    8   17 o  118.100   0.5487  117.400   0.7727  118.800   0.7792 -1.417000 1.097000 
1 1 1    9    8   18 o  109.600   0.5146  109.700   0.7285  109.500   0.7269 0.2644000 1.029000 
1 1 1    9    8   19 o  202.000   0.8648  202.700   1.1570  201.300   1.2850 1.352000 1.730000 
1 1 1    9    8   20 o  152.500   0.7530  154.300   1.1490  150.700   0.9730 3.622000 1.506000 
1 1 1    9    8   21 o   55.920   0.3618   55.640   0.5485   56.210   0.4719 -0.5681000 0.7236000 
1 1 1    9    8   22 o  119.400   0.5547  119.800   0.7867  119.000   0.7822 0.7593000 1.109000 
1 1 1    9    8   23 o  105.000   0.4970  106.300   0.7101  103.800   0.6956 2.541000 0.9940000 
1 1 1    9    8   24 o   25.000   0.5240   23.830   0.6870   26.170   0.7913 -2.342000 1.048000 
1 1 1    9    8   25 o  114.900   0.5393  114.100   0.7571  115.800   0.7682 -1.682000 1.079000 
1 1 1    9    8   26 o  120.200   0.5642  120.500   0.7999  119.800   0.7958 0.6323000 1.128000 
1 1 1    9    8   27 o  136.000   0.5978  135.900   0.8906  136.000   0.7977 -0.1411000 1.196000 
1 1 1    9    8   28 o   63.840   0.4257   63.990   0.6456   63.690   0.5551 0.2942000 0.8514000 
1 1 1    9    8   29 o  280.900   1.2020  280.100   1.7860  281.800   1.6070 -1.749000 2.403000 
1 1 1    9    8   30 o  111.100   0.5065  110.500   0.7526  111.600   0.6782 -1.127000 1.013000 
1 1 1    9    8   31 o   85.080   0.4422   85.140   0.6243   85.030   0.6266 0.1109000 0.8845000 
1 1 1    9    8   32 o  103.600   0.5054  103.600   0.7154  103.700   0.7140 -0.1853000 1.011000 
1 1 1    9    8   33 o  148.000   0.6859  148.100   0.9715  147.900   0.9686 0.2430000 1.372000 
1 1 1    9    8   34 o   70.010   0.4362   70.700   0.6593   69.310   0.5712 1.398000 0.8724000 
1 1 1    9    8   35 o   85.320   0.4424   84.990   0.6232   85.640   0.6281 -0.6493000 0.8848000 
1 1 1    9    8   36 o   60.260   0.3871   60.340   0.5502   60.190   0.5447 0.1430000 0.7742000 
1 1 1    9    8   37 o  119.200   0.5674  119.000   0.8025  119.300   0.8025 -0.2405000 1.135000 
1 1 1    9    8   38 o  134.200   0.6297  134.200   0.8910  134.100   0.8900 0.4474000E-01 1.259000 
1 1 1    9    8   39 o   29.090   0.4998   29.180   0.7163   29.010   0.6973 0.1754000 0.9996000 
1 1 1    9    8   40 o   69.860   0.3931   69.780   0.5560   69.940   0.5559 -0.1594000 0.7862000 
1 1 1    9    8   41 o   39.420   0.4016   39.320   0.5731   39.530   0.5628 -0.2072000 0.8033000 
1 1 1    9    8   42 o   33.330   0.4389   33.050   0.6205   33.610   0.6209 -0.5592000 0.8778000 
1 1 1    9    8   43 o   15.810   0.9049   16.480   1.3330   15.130   1.2240 1.356000 1.810000 
1 1 1    9    8   44 o   32.220   0.5344   32.560   0.7426   31.870   0.7686 0.6856000 1.069000 
1 1 1    9    8   45 o   45.990   0.4391   46.420   0.6213   45.550   0.6205 0.8623000 0.8781000 
1 1 1    9    8   46 o   44.530   0.4405   44.000   0.6195   45.050   0.6265 -1.049000 0.8811000 
1 1 1    9    8   47 o   35.050   0.4907   35.230   0.6894   34.880   0.6985 0.3475000 0.9815000 
1 1 1    9    8   48 o   39.710   0.5780   39.770   0.8231   39.650   0.8115 0.1225000 1.156000 
1 1 1    9    8   49 o   23.090   0.8838   23.520   1.2260   22.660   1.2730 0.8612000 1.768000 
1 1 1    9    8   50 o   26.100   0.7545   25.800   1.0890   26.390   1.0440 -0.5910000 1.509000 
1 1 1    9    8   51 o   27.050   0.7365   27.060   1.0400   27.050   1.0430 0.1376000E-01 1.473000 
1 1 1    9    8   52 o   24.790   0.9213   23.850   1.3470   25.740   1.2570 -1.884000 1.843000 
1 1 1    9    8   53 o   36.770   0.7086   37.650   1.0640   35.900   0.9359 1.749000 1.417000 
1 1 1    9    8   54 o   12.980   1.7640   11.330   2.1660   14.620   2.7850 -3.288000 3.528000 
1 1 1    9    8   55 o   31.330   0.9413   30.430   1.3560   32.220   1.3060 -1.790000 1.883000 
1 1 1    9    8   56 o   14.790   1.9300   15.810   2.5540   13.770   2.8950 2.038000 3.861000 
1 1 1    9    8   57 o   7.6070   2.0390   6.3010   2.7220   8.9130   3.0370 -2.612000 4.078000 
1 1 1    9    8   58 o   12.270   1.6450   11.390   2.3770   13.150   2.2750 -1.760000 3.290000 
1 1 1    9    9    0 o   12.460   1.5170   12.460   1.5170   12.460   1.5170 0.000000 0.000000 
1 1 1    9    9    1 o   5.0860   1.9000   5.0860   1.9000   5.0860   1.9000 0.000000 0.000000 
1 1 1    9    9    2 o   29.280   0.4955   29.280   0.4955   29.280   0.4955 0.000000 0.000000 
1 1 1    9    9    3 o   11.720   1.1240   11.720   1.1240   11.720   1.1240 0.000000 0.000000 
1 1 1    9    9    4 o   96.700   0.6514   96.700   0.6514   96.700   0.6514 0.000000 0.000000 
1 1 1    9    9    5 f   96.870   0.6513   96.870   0.6513   96.870   0.6513 0.000000 0.000000 
1 1 1    9    9    6 o   43.120   0.4394   43.120   0.4394   43.120   0.4394 0.000000 0.000000 
1 1 1    9    9    7 o   53.960   0.4553   53.960   0.4553   53.960   0.4553 0.000000 0.000000 
1 1 1    9    9    8 o   37.080   0.4647   37.080   0.4647   37.080   0.4647 0.000000 0.000000 
1 1 1    9    9    9 o   96.240   0.6478   96.240   0.6478   96.240   0.6478 0.000000 0.000000 
1 1 1    9    9   10 o   44.270   0.4577   44.270   0.4577   44.270   0.4577 0.000000 0.000000 
1 1 1    9    9   11 o   11.740   1.1240   11.740   1.1240   11.740   1.1240 0.000000 0.000000 
1 1 1    9    9   12 o   89.860   0.7115   89.860   0.7115   89.860   0.7115 0.000000 0.000000 
1 1 1    9    9   13 o   7.8050   2.0170   7.8050   2.0170   7.8050   2.0170 0.000000 0.000000 
1 1 1    9    9   14 o  133.500   0.8658  133.500   0.8658  133.500   0.8658 0.000000 0.000000 
1 1 1    9    9   15 o   18.350   0.7577   18.350   0.7577   18.350   0.7577 0.000000 0.000000 
1 1 1    9    9   16 o   6.9570   1.8350   6.9570   1.8350   6.9570   1.8350 0.000000 0.000000 
1 1 1    9    9   17 o   64.020   0.4991   64.020   0.4991   64.020   0.4991 0.000000 0.000000 
1 1 1    9    9   18 o   17.530   0.8791   17.530   0.8791   17.530   0.8791 0.000000 0.000000 
1 1 1    9    9   19 o   68.290   0.5226   68.290   0.5226   68.290   0.5226 0.000000 0.000000 
1 1 1    9    9   20 o  176.600   1.1330  176.600   1.1330  176.600   1.1330 0.000000 0.000000 
1 1 1    9    9   21 o   89.830   0.6191   89.830   0.6191   89.830   0.6191 0.000000 0.000000 
1 1 1    9    9   22 f  104.100   0.8076  104.100   0.8076  104.100   0.8076 0.000000 0.000000 
1 1 1    9    9   23 o   99.750   0.6036   99.750   0.6036   99.750   0.6036 0.000000 0.000000 
1 1 1    9    9   24 o   44.350   0.6970   44.350   0.6970   44.350   0.6970 0.000000 0.000000 
1 1 1    9    9   25 o  126.600   0.7454  126.600   0.7454  126.600   0.7454 0.000000 0.000000 
1 1 1    9    9   26 f   46.780   0.4817   46.780   0.4817   46.780   0.4817 0.000000 0.000000 
1 1 1    9    9   27 o   14.540   1.4450   14.540   1.4450   14.540   1.4450 0.000000 0.000000 
1 1 1    9    9   28 o   20.990   1.0250   20.990   1.0250   20.990   1.0250 0.000000 0.000000 
1 1 1    9    9   29 o  128.000   0.8513  128.000   0.8513  128.000   0.8513 0.000000 0.000000 
1 1 1    9    9   30 o   23.370   0.9556   23.370   0.9556   23.370   0.9556 0.000000 0.000000 
1 1 1    9    9   31 o   49.470   0.6709   49.470   0.6709   49.470   0.6709 0.000000 0.000000 
1 1 1    9    9   32 o  140.400   0.9243  140.400   0.9243  140.400   0.9243 0.000000 0.000000 
1 1 1    9    9   33 o   9.4280   2.3120   9.4280   2.3120   9.4280   2.3120 0.000000 0.000000 
1 1 1    9    9   34 o  167.800   1.0910  167.800   1.0910  167.800   1.0910 0.000000 0.000000 
1 1 1    9    9   35 o  130.300   0.8665  130.300   0.8665  130.300   0.8665 0.000000 0.000000 
1 1 1    9    9   36 o   88.430   0.6413   88.430   0.6413   88.430   0.6413 0.000000 0.000000 
1 1 1    9    9   37 o   66.830   0.5695   66.830   0.5695   66.830   0.5695 0.000000 0.000000 
1 1 1    9    9   38 o   75.290   0.5876   75.290   0.5876   75.290   0.5876 0.000000 0.000000 
1 1 1    9    9   39 o   25.720   0.8083   25.720   0.8083   25.720   0.8083 0.000000 0.000000 
1 1 1    9    9   40 o   11.530   1.7560   11.530   1.7560   11.530   1.7560 0.000000 0.000000 
1 1 1    9    9   41 o   32.110   0.6686   32.110   0.6686   32.110   0.6686 0.000000 0.000000 
1 1 1    9    9   42 o   11.090   1.8210   11.090   1.8210   11.090   1.8210 0.000000 0.000000 
1 1 1    9    9   43 o   5.9250   2.2970   5.9250   2.2970   5.9250   2.2970 0.000000 0.000000 
1 1 1    9    9   44 o   21.390   0.9131   21.390   0.9131   21.390   0.9131 0.000000 0.000000 
1 1 1    9    9   45 o   50.120   0.6214   50.120   0.6214   50.120   0.6214 0.000000 0.000000 
1 1 1    9    9   46 o   47.670   0.6339   47.670   0.6339   47.670   0.6339 0.000000 0.000000 
1 1 1    9    9   47 o   12.630   1.8190   12.630   1.8190   12.630   1.8190 0.000000 0.000000 
1 1 1    9    9   48 o   7.7140   2.5180   7.7140   2.5180   7.7140   2.5180 0.000000 0.000000 
1 1 1    9    9   49 o   54.630   0.7835   54.630   0.7835   54.630   0.7835 0.000000 0.000000 
1 1 1    9    9   50 o   11.580   2.4680   11.580   2.4680   11.580   2.4680 0.000000 0.000000 
1 1 1    9    9   51 o   27.770   1.0410   27.770   1.0410   27.770   1.0410 0.000000 0.000000 
1 1 1    9    9   52 f   4.3180   2.0850   4.3180   2.0850   4.3180   2.0850 0.000000 0.000000 
1 1 1    9    9   53 o   37.840   1.0060   37.840   1.0060   37.840   1.0060 0.000000 0.000000 
1 1 1    9    9   54 o   5.3410   2.3450   5.3410   2.3450   5.3410   2.3450 0.000000 0.000000 
1 1 1    9    9   55 o   5.2050   2.2600   5.2050   2.2600   5.2050   2.2600 0.000000 0.000000 
1 1 1    9    9   56 o   15.660   2.3870   15.660   2.3870   15.660   2.3870 0.000000 0.000000 
1 1 1    9    9   57 o   9.2570   3.2300   9.2570   3.2300   9.2570   3.2300 0.000000 0.000000 
1 1 1    9    9   58 o   6.9680   2.8730   6.9680   2.8730   6.9680   2.8730 0.000000 0.000000 
1 1 1    9    9   59 o   10.730   2.6620   10.730   2.6620   10.730   2.6620 0.000000 0.000000 
1 1 1    9    9   60 o   8.0560   2.6300   8.0560   2.6300   8.0560   2.6300 0.000000 0.000000 
1 1 1   10    0    0 o  186.400   1.6790  186.400   1.6790  186.400   1.6790 0.000000 0.000000 
1 1 1   10    0    1 o   25.980   0.4688   25.980   0.4688   25.980   0.4688 0.000000 0.000000 
1 1 1   10    0    2 o  117.500   0.7634  117.500   0.7634  117.500   0.7634 0.000000 0.000000 
1 1 1   10    0    3 o   26.300   0.4649   26.300   0.4649   26.300   0.4649 0.000000 0.000000 
1 1 1   10    0    4 o  240.200   1.5220  240.200   1.5220  240.200   1.5220 0.000000 0.000000 
1 1 1   10    0    5 o   4.6800   1.7130   4.6800   1.7130   4.6800   1.7130 0.000000 0.000000 
1 1 1   10    0    6 o   19.310   0.5988   19.310   0.5988   19.310   0.5988 0.000000 0.000000 
1 1 1   10    0    7 o   41.910   0.4019   41.910   0.4019   41.910   0.4019 0.000000 0.000000 
1 1 1   10    0    8 o   93.750   0.6260   93.750   0.6260   93.750   0.6260 0.000000 0.000000 
1 1 1   10    0    9 o   81.510   0.5588   81.510   0.5588   81.510   0.5588 0.000000 0.000000 
1 1 1   10    0   10 o  116.500   0.7574  116.500   0.7574  116.500   0.7574 0.000000 0.000000 
1 1 1   10    0   11 o  114.300   0.7454  114.300   0.7454  114.300   0.7454 0.000000 0.000000 
1 1 1   10    0   12 o   11.830   0.9522   11.830   0.9522   11.830   0.9522 0.000000 0.000000 
1 1 1   10    0   13 o   18.990   0.6337   18.990   0.6337   18.990   0.6337 0.000000 0.000000 
1 1 1   10    0   14 o   55.390   0.4428   55.390   0.4428   55.390   0.4428 0.000000 0.000000 
1 1 1   10    0   15 o  140.800   0.9080  140.800   0.9080  140.800   0.9080 0.000000 0.000000 
1 1 1   10    0   16 o   83.360   0.5706   83.360   0.5706   83.360   0.5706 0.000000 0.000000 
1 1 1   10    0   17 o  125.800   0.8168  125.800   0.8168  125.800   0.8168 0.000000 0.000000 
1 1 1   10    0   18 o  103.600   0.6853  103.600   0.6853  103.600   0.6853 0.000000 0.000000 
1 1 1   10    0   19 o   20.570   0.6381   20.570   0.6381   20.570   0.6381 0.000000 0.000000 
1 1 1   10    0   20 o  237.300   1.5100  237.300   1.5100  237.300   1.5100 0.000000 0.000000 
1 1 1   10    0   21 o   57.760   0.5336   57.760   0.5336   57.760   0.5336 0.000000 0.000000 
1 1 1   10    0   22 o   14.150   0.9466   14.150   0.9466   14.150   0.9466 0.000000 0.000000 
1 1 1   10    0   23 o  149.100   0.9627  149.100   0.9627  149.100   0.9627 0.000000 0.000000 
1 1 1   10    0   24 o  236.200   1.5070  236.200   1.5070  236.200   1.5070 0.000000 0.000000 
1 1 1   10    0   25 o  241.100   1.5390  241.100   1.5390  241.100   1.5390 0.000000 0.000000 
1 1 1   10    0   26 o  158.600   1.0250  158.600   1.0250  158.600   1.0250 0.000000 0.000000 
1 1 1   10    0   27 o  120.700   0.7979  120.700   0.7979  120.700   0.7979 0.000000 0.000000 
1 1 1   10    0   28 o   18.500   1.1640   18.500   1.1640   18.500   1.1640 0.000000 0.000000 
1 1 1   10    0   29 o  150.700   0.9822  150.700   0.9822  150.700   0.9822 0.000000 0.000000 
1 1 1   10    0   30 o   57.060   0.5350   57.060   0.5350   57.060   0.5350 0.000000 0.000000 
1 1 1   10    0   31 o   20.230   0.8960   20.230   0.8960   20.230   0.8960 0.000000 0.000000 
1 1 1   10    0   32 o   60.140   0.5276   60.140   0.5276   60.140   0.5276 0.000000 0.000000 
1 1 1   10    0   33 o   33.950   0.6073   33.950   0.6073   33.950   0.6073 0.000000 0.000000 
1 1 1   10    0   34 o   9.8820   1.8940   9.8820   1.8940   9.8820   1.8940 0.000000 0.000000 
1 1 1   10    0   35 o   50.190   0.5076   50.190   0.5076   50.190   0.5076 0.000000 0.000000 
1 1 1   10    0   36 o   87.970   0.8851   87.970   0.8851   87.970   0.8851 0.000000 0.000000 
1 1 1   10    0   37 o  125.800   0.9713  125.800   0.9713  125.800   0.9713 0.000000 0.000000 
1 1 1   10    0   38 o   34.740   0.5986   34.740   0.5986   34.740   0.5986 0.000000 0.000000 
1 1 1   10    0   39 o   27.270   0.8410   27.270   0.8410   27.270   0.8410 0.000000 0.000000 
1 1 1   10    0   40 o   7.4740   2.4270   7.4740   2.4270   7.4740   2.4270 0.000000 0.000000 
1 1 1   10    0   41 o   64.070   1.0460   64.070   1.0460   64.070   1.0460 0.000000 0.000000 
1 1 1   10    0   42 o   22.070   1.6600   22.070   1.6600   22.070   1.6600 0.000000 0.000000 
1 1 1   10    0   43 f   6.1130   2.7280   6.1130   2.7280   6.1130   2.7280 0.000000 0.000000 
1 1 1   10    0   44 o   6.2730   2.7830   6.2730   2.7830   6.2730   2.7830 0.000000 0.000000 
1 1 1   10    0   45 o   8.9910   2.7650   8.9910   2.7650   8.9910   2.7650 0.000000 0.000000 
1 1 1   10    0   46 o   23.700   1.1370   23.700   1.1370   23.700   1.1370 0.000000 0.000000 
1 1 1   10    0   47 o   6.2400   2.5930   6.2400   2.5930   6.2400   2.5930 0.000000 0.000000 
1 1 1   10    0   48 o   16.160   1.2950   16.160   1.2950   16.160   1.2950 0.000000 0.000000 
1 1 1   10    0   49 o   25.350   0.8659   25.350   0.8659   25.350   0.8659 0.000000 0.000000 
1 1 1   10    0   50 o   21.170   0.9762   21.170   0.9762   21.170   0.9762 0.000000 0.000000 
1 1 1   10    0   51 o   19.900   1.2510   19.900   1.2510   19.900   1.2510 0.000000 0.000000 
1 1 1   10    0   52 o   4.5110   2.1000   4.5110   2.1000   4.5110   2.1000 0.000000 0.000000 
1 1 1   10    0   53 f   8.3520   2.1160   8.3520   2.1160   8.3520   2.1160 0.000000 0.000000 
1 1 1   10    1    0 o  117.500   0.7644  117.500   0.7644  117.500   0.7644 0.000000 0.000000 
1 1 1   10    1    1 o   23.410   0.3565   23.050   0.5093   23.770   0.4989 -0.7260000 0.7129000 
1 1 1   10    1    2 o  130.700   0.5962  131.100   0.8452  130.400   0.8412 0.6904000 1.192000 
1 1 1   10    1    3 o   87.570   0.4160   87.050   0.5853   88.080   0.5915 -1.027000 0.8321000 
1 1 1   10    1    4 o  114.200   0.5257  115.200   0.7499  113.100   0.7370 2.101000 1.051000 
1 1 1   10    1    5 o   50.190   0.2942   50.140   0.4126   50.240   0.4194 -0.1012000 0.5884000 
1 1 1   10    1    6 o  264.800   1.1860  265.200   1.6800  264.400   1.6740 0.8631000 2.372000 
1 1 1   10    1    7 o  108.200   0.5010  108.600   0.7107  107.800   0.7063 0.8201000 1.002000 
1 1 1   10    1    8 o  202.000   0.9084  200.800   1.2780  203.100   1.2920 -2.285000 1.817000 
1 1 1   10    1    9 o   27.410   0.3339   27.510   0.4700   27.300   0.4744 0.2065000 0.6678000 
1 1 1   10    1   10 o  129.000   0.5897  128.400   0.8300  129.600   0.8377 -1.258000 1.179000 
1 1 1   10    1   11 o   92.820   0.4379   93.290   0.6223   92.350   0.6163 0.9451000 0.8758000 
1 1 1   10    1   12 o   7.7880   1.0660   7.5120   1.5350   8.0640   1.4780 -0.5518000 2.131000 
1 1 1   10    1   13 o   49.220   0.3023   50.010   0.4290   48.420   0.4260 1.594000 0.6046000 
1 1 1   10    1   14 o   89.090   0.4244   89.510   0.6031   88.660   0.5973 0.8549000 0.8488000 
1 1 1   10    1   15 o  113.000   0.5229  112.600   0.7366  113.500   0.7423 -0.9215000 1.046000 
1 1 1   10    1   16 o  118.100   0.5445  118.400   0.7719  117.800   0.7681 0.6346000 1.089000 
1 1 1   10    1   17 o   32.470   0.3248   32.410   0.4640   32.520   0.4547 -0.1113000 0.6496000 
1 1 1   10    1   18 o  209.600   0.9442  209.000   1.3320  210.100   1.3390 -1.125000 1.888000 
1 1 1   10    1   19 o   47.250   0.3332   46.490   0.5065   48.010   0.4332 -1.519000 0.6665000 
1 1 1   10    1   20 o  237.600   1.0690  237.900   1.5140  237.300   1.5110 0.6422000 2.139000 
1 1 1   10    1   21 o  123.500   0.5699  123.500   0.8055  123.600   0.8064 -0.1549000 1.140000 
1 1 1   10    1   22 o   72.780   0.3702   73.090   0.5248   72.480   0.5223 0.6082000 0.7404000 
1 1 1   10    1   23 o  148.200   0.6771  148.300   0.9580  148.100   0.9571 0.2636000 1.354000 
1 1 1   10    1   24 o   82.500   0.4089   82.040   0.5764   82.960   0.5801 -0.9185000 0.8178000 
1 1 1   10    1   25 o  259.200   1.1690  259.700   1.6560  258.700   1.6490 1.024000 2.337000 
1 1 1   10    1   26 o  128.000   0.5939  127.200   0.8340  128.900   0.8458 -1.669000 1.188000 
1 1 1   10    1   27 o   66.930   0.3553   67.260   0.5301   66.600   0.4731 0.6650000 0.7105000 
1 1 1   10    1   28 o   60.710   0.4245   58.850   0.5923   62.570   0.6083 -3.723000 0.8490000 
1 1 1   10    1   29 o   45.380   0.3860   45.080   0.5511   45.670   0.5407 -0.5866000 0.7721000 
1 1 1   10    1   30 o   88.360   0.4810   88.660   0.6320   88.060   0.7253 0.5969000 0.9620000 
1 1 1   10    1   31 o   71.810   0.4286   71.970   0.5641   71.640   0.6455 0.3286000 0.8572000 
1 1 1   10    1   32 o   48.730   0.3707   48.060   0.5246   49.400   0.5240 -1.339000 0.7415000 
1 1 1   10    1   33 o   22.620   0.5634   21.980   0.7786   23.260   0.8145 -1.279000 1.127000 
1 1 1   10    1   34 o  108.600   0.5195  109.400   0.7395  107.800   0.7299 1.565000 1.039000 
1 1 1   10    1   35 o   36.360   0.4298   37.160   0.6379   35.550   0.5761 1.612000 0.8595000 
1 1 1   10    1   36 o   25.310   0.5395   25.490   0.7893   25.140   0.7358 0.3506000 1.079000 
1 1 1   10    1   37 o   65.280   0.3952   65.480   0.5931   65.070   0.5225 0.4050000 0.7904000 
1 1 1   10    1   38 o   17.220   0.7437   16.460   1.0770   17.980   1.0260 -1.523000 1.487000 
1 1 1   10    1   39 o   35.240   0.6796   33.640   1.2310   36.840   0.5761 -3.204000 1.359000 
1 1 1   10    1   40 o   46.850   0.6127   47.920   1.0300   45.790   0.6638 2.122000 1.225000 
1 1 1   10    1   41 o   24.780   0.8881   25.470   1.5200   24.090   0.9183 1.378000 1.776000 
1 1 1   10    1   42 o   23.030   1.2100   23.030   1.2100  ?   ?       ?      ? 
1 1 1   10    1   43 o   30.940   0.7884   31.350   0.9185   30.530   1.2820 0.8174000 1.577000 
1 1 1   10    1   44 o   15.830   1.5020   16.060   1.7350   15.590   2.4530 0.4628000 3.004000 
1 1 1   10    1   45 o   27.750   0.8540   28.820   0.9807   26.680   1.3980 2.141000 1.708000 
1 1 1   10    1   46 o   13.270   1.4000   11.860   2.2620   14.690   1.6520 -2.830000 2.801000 
1 1 1   10    1   47 o   37.770   0.5205   37.420   0.8170   38.110   0.6452 -0.6963000 1.041000 
1 1 1   10    1   48 o   69.780   0.5621   69.580   0.7839   69.990   0.8059 -0.4182000 1.124000 
1 1 1   10    1   49 o   42.790   0.4890   42.030   0.7651   43.550   0.6091 -1.526000 0.9779000 
1 1 1   10    1   50 o   13.460   1.2880   14.370   1.4240   12.550   2.1470 1.822000 2.576000 
1 1 1   10    1   51 o   25.380   0.6620   26.610   0.7458   24.160   1.0940 2.445000 1.324000 
1 1 1   10    1   52 o   30.450   0.6059   30.650   0.8162   30.260   0.8958 0.3874000 1.212000 
1 1 1   10    1   54 o   27.720   0.7874  ?   ?    27.720   0.7874      ?      ? 
1 1 1   10    2    0 o   15.200   0.7142   15.200   0.7142   15.200   0.7142 0.000000 0.000000 
1 1 1   10    2    1 o  141.000   0.6408  140.900   0.9052  141.200   0.9072 -0.3193000 1.282000 
1 1 1   10    2    2 o  215.900   0.9689  217.300   1.3790  214.400   1.3610 2.922000 1.938000 
1 1 1   10    2    3 o   53.510   0.3253   53.160   0.4221   53.850   0.4950 -0.6947000 0.6506000 
1 1 1   10    2    4 o   71.570   0.3558   72.560   0.5067   70.590   0.4995 1.965000 0.7115000 
1 1 1   10    2    5 o  129.100   0.5897  129.000   0.8334  129.200   0.8345 -0.1711000 1.179000 
1 1 1   10    2    6 f  264.200   1.2780  263.600   1.9290  264.800   1.6770 -1.223000 2.555000 
1 1 1   10    2    7 o   36.160   0.2916   35.850   0.4155   36.480   0.4093 -0.6338000 0.5833000 
1 1 1   10    2    8 o   83.540   0.4018   83.070   0.5662   84.010   0.5703 -0.9444000 0.8036000 
1 1 1   10    2    9 o   22.970   0.3778   22.440   0.5298   23.500   0.5388 -1.062000 0.7557000 
1 1 1   10    2   10 o  209.400   0.9413  210.400   1.3370  208.500   1.3250 1.862000 1.883000 
1 1 1   10    2   11 f   58.810   0.3166   59.350   0.4475   58.270   0.4480 1.077000 0.6333000 
1 1 1   10    2   12 o   54.840   0.3059   55.490   0.4333   54.190   0.4318 1.303000 0.6117000 
1 1 1   10    2   13 o   44.560   0.3184   43.300   0.4134   45.820   0.4844 -2.519000 0.6369000 
1 1 1   10    2   14 o   46.840   0.3010   47.060   0.4248   46.610   0.4265 0.4574000 0.6019000 
1 1 1   10    2   15 o  119.500   0.5502  120.000   0.7811  119.000   0.7751 1.023000 1.100000 
1 1 1   10    2   16 o   57.360   0.3178   58.580   0.4547   56.140   0.4440 2.444000 0.6355000 
1 1 1   10    2   17 o   66.180   0.3434   66.700   0.4881   65.650   0.4832 1.051000 0.6868000 
1 1 1   10    2   18 o  119.400   0.5509  118.500   0.7741  120.200   0.7841 -1.692000 1.102000 
1 1 1   10    2   19 o  151.200   0.6881  151.200   0.9735  151.200   0.9728 0.4732000E-01 1.376000 
1 1 1   10    2   20 o  206.400   0.9307  206.600   1.3180  206.100   1.3150 0.5167000 1.861000 
1 1 1   10    2   21 o   93.920   0.4474   93.810   0.6312   94.030   0.6344 -0.2168000 0.8949000 
1 1 1   10    2   22 o  102.800   0.4838  102.900   0.6845  102.600   0.6838 0.2919000 0.9675000 
1 1 1   10    2   23 f   61.820   0.3419   61.930   0.4829   61.710   0.4842 0.2186000 0.6839000 
1 1 1   10    2   24 o  103.300   0.4636  103.600   0.6929  103.000   0.6161 0.6494000 0.9272000 
1 1 1   10    2   25 o  197.900   0.8512  199.300   1.2760  196.500   1.1270 2.819000 1.702000 
1 1 1   10    2   26 o  153.500   0.7032  151.900   0.9836  155.200   1.0050 -3.326000 1.406000 
1 1 1   10    2   27 o   73.160   0.3884   73.520   0.5520   72.810   0.5466 0.7118000 0.7769000 
1 1 1   10    2   28 o   49.490   0.4307   46.710   0.6219   52.260   0.5961 -5.551000 0.8614000 
1 1 1   10    2   29 o   91.220   0.4553   91.680   0.6469   90.770   0.6409 0.9095000 0.9106000 
1 1 1   10    2   30 o   39.090   0.4239   38.490   0.6067   39.700   0.5921 -1.208000 0.8477000 
1 1 1   10    2   31 o  109.900   0.5258  110.500   0.7471  109.400   0.7399 1.084000 1.052000 
1 1 1   10    2   32 o   38.030   0.4091   37.320   0.5909   38.750   0.5659 -1.438000 0.8182000 
1 1 1   10    2   33 o   55.130   0.3936   54.830   0.5937   55.440   0.5169 -0.6083000 0.7872000 
1 1 1   10    2   34 o   26.490   0.7527   28.500   1.0400   24.470   1.0880 4.033000 1.505000 
1 1 1   10    2   35 f   41.690   0.4220   42.160   0.6522   41.210   0.5356 0.9477000 0.8439000 
1 1 1   10    2   36 o   70.080   0.4170   70.640   0.6360   69.510   0.5395 1.130000 0.8340000 
1 1 1   10    2   37 o   32.670   0.4434   31.940   0.6704   33.390   0.5804 -1.453000 0.8868000 
1 1 1   10    2   38 o   78.550   0.4442   78.930   0.6765   78.180   0.5759 0.7416000 0.8884000 
1 1 1   10    2   39 o   55.840   0.4789   55.500   0.7699   56.180   0.5699 -0.6811000 0.9579000 
1 1 1   10    2   40 o   12.320   1.3720   14.200   2.1000   10.440   1.7660 3.758000 2.744000 
1 1 1   10    2   41 o   44.300   0.5281   44.520   0.7990   44.080   0.6906 0.4369000 1.056000 
1 1 1   10    2   42 o   44.840   0.7853   44.840   0.7853  ?   ?       ?      ? 
1 1 1   10    2   43 o   37.800   0.8376   37.800   0.8376  ?   ?       ?      ? 
1 1 1   10    2   44 o   22.100   0.8037   22.670   1.2450   21.540   1.0170 1.130000 1.607000 
1 1 1   10    2   45 o   32.910   0.5867   30.660   0.9459   35.170   0.6943 -4.510000 1.173000 
1 1 1   10    2   46 o   16.690   1.0830   17.820   1.4410   15.570   1.6160 2.246000 2.165000 
1 1 1   10    2   47 o   5.6070   1.7000   5.0610   2.3030   6.1530   2.5020 -1.092000 3.401000 
1 1 1   10    2   48 o   42.960   0.6339   42.000   0.7654   43.930   1.0110 -1.933000 1.268000 
1 1 1   10    2   49 o   41.430   0.6547   40.990   0.7638   41.870   1.0640 -0.8789000 1.309000 
1 1 1   10    2   50 o   11.800   1.6180   10.350   2.4910   13.250   2.0670 -2.892000 3.237000 
1 1 1   10    2   51 o   6.2790   1.6770   6.9100   2.2860   5.6490   2.4530 1.261000 3.353000 
1 1 1   10    2   52 o   12.360   1.3340   13.070   1.3390   11.640   2.3070 1.422000 2.667000 
1 1 1   10    2   53 o   31.870   1.0760  ?   ?    31.870   1.0760      ?      ? 
1 1 1   10    2   54 f   6.3470   2.4110  ?   ?    6.3470   2.4110      ?      ? 
1 1 1   10    3    0 o  116.300   0.7578  116.300   0.7578  116.300   0.7578 0.000000 0.000000 
1 1 1   10    3    1 o   30.930   0.3098   30.490   0.4413   31.370   0.4349 -0.8781000 0.6196000 
1 1 1   10    3    2 o  201.000   0.9035  200.300   1.2730  201.700   1.2820 -1.374000 1.807000 
1 1 1   10    3    3 o   26.040   0.3364   25.670   0.4744   26.410   0.4770 -0.7440000 0.6727000 
1 1 1   10    3    4 o   64.820   0.3343   64.420   0.4707   65.220   0.4749 -0.8016000 0.6686000 
1 1 1   10    3    5 o   26.880   0.3342   26.800   0.4826   26.960   0.4625 -0.1667000 0.6684000 
1 1 1   10    3    6 o   29.120   0.3467   29.930   0.5174   28.300   0.4618 1.632000 0.6935000 
1 1 1   10    3    7 o   42.200   0.2901   41.730   0.4100   42.660   0.4106 -0.9269000 0.5803000 
1 1 1   10    3    8 o   35.210   0.2972   34.660   0.4209   35.760   0.4198 -1.105000 0.5944000 
1 1 1   10    3    9 o   62.220   0.3276   62.250   0.4636   62.190   0.4629 0.6001000E-01 0.6551000 
1 1 1   10    3   10 o   98.010   0.4598   98.160   0.6522   97.850   0.6483 0.3047000 0.9196000 
1 1 1   10    3   11 o   61.250   0.3255   61.310   0.4630   61.190   0.4578 0.1228000 0.6511000 
1 1 1   10    3   12 o  149.600   0.6794  149.600   0.9606  149.700   0.9609 -0.3880000E-01 1.359000 
1 1 1   10    3   13 o   54.490   0.3107   54.470   0.4381   54.510   0.4407 -0.3569000E-01 0.6213000 
1 1 1   10    3   14 o   64.070   0.3351   63.490   0.4717   64.650   0.4762 -1.159000 0.6703000 
1 1 1   10    3   15 o   91.290   0.4338   91.600   0.6159   90.970   0.6111 0.6320000 0.8676000 
1 1 1   10    3   16 o  144.900   0.6598  145.600   0.9370  144.200   0.9291 1.432000 1.320000 
1 1 1   10    3   17 o  140.400   0.6404  140.800   0.9085  139.900   0.9029 0.9092000 1.281000 
1 1 1   10    3   18 o  102.000   0.4790  101.000   0.6720  102.900   0.6827 -1.928000 0.9580000 
1 1 1   10    3   19 o   92.610   0.4415   92.550   0.6242   92.660   0.6246 -0.1144000 0.8830000 
1 1 1   10    3   20 o  115.100   0.5065  115.100   0.7554  115.000   0.6749 0.1106000 1.013000 
1 1 1   10    3   21 o  128.600   0.5611  128.800   0.8372  128.400   0.7472 0.4436000 1.122000 
1 1 1   10    3   22 o  139.700   0.6399  140.600   0.9110  138.800   0.8989 1.869000 1.280000 
1 1 1   10    3   23 o   81.100   0.4016   80.070   0.5627   82.130   0.5730 -2.054000 0.8031000 
1 1 1   10    3   24 o  178.900   0.8118  178.300   1.1440  179.500   1.1520 -1.264000 1.624000 
1 1 1   10    3   25 o   95.370   0.4965   94.990   0.6476   95.750   0.7528 -0.7566000 0.9930000 
1 1 1   10    3   26 o   31.870   0.4473   30.630   0.6906   33.120   0.5688 -2.489000 0.8947000 
1 1 1   10    3   27 o   68.190   0.3762   68.880   0.5369   67.510   0.5270 1.365000 0.7523000 
1 1 1   10    3   28 o  116.100   0.5923  115.400   0.8922  116.900   0.7794 -1.519000 1.185000 
1 1 1   10    3   29 o  249.400   1.1280  249.600   1.5960  249.100   1.5950 0.5339000 2.257000 
1 1 1   10    3   30 o   89.500   0.4877   90.840   0.7424   88.160   0.6326 2.681000 0.9754000 
1 1 1   10    3   31 o  177.500   0.9954  178.000   1.6280  177.000   1.1460 1.001000 1.991000 
1 1 1   10    3   32 o   29.610   0.6308   29.980   1.0420   29.230   0.7109 0.7430000 1.262000 
1 1 1   10    3   33 o  110.900   0.6501  110.700   1.0610  111.000   0.7508 -0.3367000 1.300000 
1 1 1   10    3   34 o   80.940   0.4532   81.030   0.6863   80.850   0.5920 0.1801000 0.9064000 
1 1 1   10    3   35 o   82.570   0.4261   81.980   0.6044   83.150   0.6006 -1.175000 0.8521000 
1 1 1   10    3   36 o   62.950   0.4016   64.130   0.6110   61.770   0.5212 2.357000 0.8032000 
1 1 1   10    3   37 o   47.470   0.3453   47.330   0.4709   47.620   0.5052 -0.2865000 0.6906000 
1 1 1   10    3   38 o   60.520   0.3469   60.070   0.4676   60.970   0.5127 -0.8984000 0.6939000 
1 1 1   10    3   39 o   47.600   0.3798   46.750   0.5747   48.450   0.4968 -1.698000 0.7597000 
1 1 1   10    3   40 o   46.480   0.4682   46.510   0.7921   46.450   0.4993 0.5643000E-01 0.9364000 
1 1 1   10    3   41 o   73.780   0.5206   73.480   0.8174   74.080   0.6450 -0.6020000 1.041000 
1 1 1   10    3   42 o   22.620   0.8554   22.310   1.3270   22.930   1.0800 -0.6162000 1.711000 
1 1 1   10    3   43 o   38.390   0.6150  ?   ?    38.390   0.6150      ?      ? 
1 1 1   10    3   44 o   22.070   0.7820   24.220   1.2090   19.920   0.9926 4.296000 1.564000 
1 1 1   10    3   45 o   4.3030   1.4440   4.8850   2.2740   3.7200   1.7790 1.165000 2.887000 
1 1 1   10    3   46 o   18.850   0.8756   19.480   1.3190   18.220   1.1520 1.254000 1.751000 
1 1 1   10    3   47 o   40.440   0.6562   40.450   0.7859   40.430   1.0510 0.1397000E-01 1.312000 
1 1 1   10    3   48 o   33.730   0.7257   32.410   0.8794   35.050   1.1550 -2.647000 1.451000 
1 1 1   10    3   49 o   26.960   0.8567   24.990   1.0630   28.940   1.3440 -3.942000 1.713000 
1 1 1   10    3   50 o   10.920   1.8600   7.6910   2.7050   14.150   2.5550 -6.458000 3.720000 
1 1 1   10    3   51 o   39.130   0.6503   38.030   0.7861   40.240   1.0360 -2.210000 1.301000 
1 1 1   10    3   52 o   42.330   0.7683  ?   ?    42.330   0.7683      ?      ? 
1 1 1   10    3   53 f   29.670   0.9936   39.650   0.6396   19.680   1.8820 19.97000 1.987000 
1 1 1   10    3   54 o   17.710   1.4830  ?   ?    17.710   1.4830      ?      ? 
1 1 1   10    3   55 o   31.570   0.7705  ?   ?    31.570   0.7705      ?      ? 
1 1 1   10    4    0 o   71.850   0.5056   71.850   0.5056   71.850   0.5056 0.000000 0.000000 
1 1 1   10    4    1 o   21.780   0.3782   21.390   0.5222   22.160   0.5471 -0.7650000 0.7563000 
1 1 1   10    4    2 o  164.700   0.7445  165.300   1.0570  164.100   1.0490 1.188000 1.489000 
1 1 1   10    4    3 o   74.380   0.3666   74.120   0.5155   74.630   0.5213 -0.5101000 0.7331000 
1 1 1   10    4    4 o   32.780   0.3894   33.650   0.6052   31.910   0.4902 1.745000 0.7788000 
1 1 1   10    4    5 o   52.320   0.3299   52.580   0.4989   52.050   0.4317 0.5313000 0.6598000 
1 1 1   10    4    6 o  190.300   0.8569  190.300   1.2120  190.300   1.2120 -0.2646000E-01 1.714000 
1 1 1   10    4    7 o   6.9410   1.1750   7.1770   1.5970   6.7060   1.7220 0.4707000 2.349000 
1 1 1   10    4    8 o   87.850   0.4199   87.350   0.5911   88.350   0.5964 -0.9986000 0.8398000 
1 1 1   10    4    9 o   69.990   0.3539   70.090   0.5009   69.880   0.5000 0.2127000 0.7077000 
1 1 1   10    4   10 o  104.000   0.4851  103.900   0.6859  104.100   0.6860 -0.1493000 0.9701000 
1 1 1   10    4   11 o   45.910   0.2976   45.850   0.4237   45.970   0.4180 -0.1195000 0.5952000 
1 1 1   10    4   12 o   53.580   0.3337   53.630   0.5071   53.540   0.4340 0.9330000E-01 0.6674000 
1 1 1   10    4   13 o   20.830   0.4257   20.950   0.5882   20.710   0.6156 0.2441000 0.8514000 
1 1 1   10    4   14 o   61.480   0.3815   62.180   0.5438   60.790   0.5351 1.392000 0.7630000 
1 1 1   10    4   15 o   59.180   0.3238   59.520   0.4605   58.840   0.4553 0.6798000 0.6476000 
1 1 1   10    4   16 o  115.500   0.5072  116.600   0.7615  114.400   0.6701 2.176000 1.014000 
1 1 1   10    4   17 o   78.720   0.3681   78.730   0.5483   78.710   0.4914 0.2675000E-01 0.7363000 
1 1 1   10    4   18 o  114.700   0.5318  114.800   0.7516  114.600   0.7524 0.2045000 1.064000 
1 1 1   10    4   19 o   16.080   0.5781   16.590   0.8001   15.570   0.8347 1.015000 1.156000 
1 1 1   10    4   20 o  146.000   0.6668  146.300   0.9450  145.800   0.9410 0.5737000 1.334000 
1 1 1   10    4   21 f   72.600   0.3720   72.310   0.5254   72.890   0.5269 -0.5797000 0.7441000 
1 1 1   10    4   22 o   71.670   0.3988   70.840   0.6011   72.490   0.5242 -1.643000 0.7976000 
1 1 1   10    4   23 o  171.500   0.8412  171.100   1.0990  171.800   1.2740 -0.6247000 1.682000 
1 1 1   10    4   24 o   71.940   0.4036   70.490   0.6050   73.400   0.5344 -2.904000 0.8072000 
1 1 1   10    4   25 o  159.000   0.7257  159.100   1.0260  158.900   1.0260 0.1660000 1.451000 
1 1 1   10    4   26 o  188.100   0.8544  189.000   1.2140  187.200   1.2030 1.759000 1.709000 
1 1 1   10    4   27 o  138.600   0.6925  138.800   1.0490  138.500   0.9043 0.3079000 1.385000 
1 1 1   10    4   28 o  142.900   0.7141  142.200   1.0770  143.600   0.9376 -1.399000 1.428000 
1 1 1   10    4   29 o  158.300   0.8917  158.500   1.4580  158.000   1.0280 0.4434000 1.783000 
1 1 1   10    4   30 o   47.230   0.4979   46.980   0.8242   47.480   0.5588 -0.4975000 0.9957000 
1 1 1   10    4   31 o  213.600   1.1890  213.800   1.9430  213.300   1.3730 0.4811000 2.379000 
1 1 1   10    4   32 o   41.880   0.4026   41.790   0.5705   41.960   0.5684 -0.1691000 0.8053000 
1 1 1   10    4   33 o   69.950   0.3956   69.390   0.5633   70.510   0.5556 -1.120000 0.7912000 
1 1 1   10    4   34 f   89.370   0.4881   90.990   0.7467   87.740   0.6287 3.251000 0.9761000 
1 1 1   10    4   35 o  115.300   0.5502  116.100   0.7844  114.600   0.7719 1.489000 1.100000 
1 1 1   10    4   36 o   34.760   0.4328   34.750   0.6274   34.770   0.5963 -0.1921000E-01 0.8656000 
1 1 1   10    4   37 o   71.200   0.4226   71.730   0.6445   70.670   0.5467 1.065000 0.8451000 
1 1 1   10    4   38 o   67.470   0.4125   66.970   0.5493   67.960   0.6154 -0.9914000 0.8249000 
1 1 1   10    4   39 o   16.510   0.7627   17.760   0.9610   15.250   1.1850 2.516000 1.525000 
1 1 1   10    4   40 o   30.950   0.4939   30.880   0.7776   31.010   0.6092 -0.1273000 0.9879000 
1 1 1   10    4   41 o   36.380   0.4988  ?   ?    36.380   0.4988      ?      ? 
1 1 1   10    4   42 f   29.900   0.5716   30.280   0.9624   29.510   0.6169 0.7727000 1.143000 
1 1 1   10    4   43 o   87.980   0.5759   88.730   0.9007   87.230   0.7177 1.505000 1.152000 
1 1 1   10    4   44 o   50.580   0.5260   49.500   0.7798   51.660   0.7062 -2.153000 1.052000 
1 1 1   10    4   45 o   30.080   0.6526   28.790   1.0140   31.380   0.8211 -2.594000 1.305000 
1 1 1   10    4   46 o   21.060   0.8500   20.970   1.2630   21.150   1.1380 -0.1873000 1.700000 
1 1 1   10    4   47 o   18.160   0.9869   18.620   1.4570   17.700   1.3310 0.9228000 1.974000 
1 1 1   10    4   48 o   25.230   0.7314   23.030   1.1810   27.440   0.8635 -4.409000 1.463000 
1 1 1   10    4   49 o   33.500   0.7748   33.160   0.8796   33.840   1.2760 -0.6846000 1.550000 
1 1 1   10    4   50 o   7.6030   1.9510   4.9200   2.2580   10.290   3.1830 -5.365000 3.903000 
1 1 1   10    4   51 o   32.120   0.7367   31.370   0.8946   32.860   1.1710 -1.484000 1.473000 
1 1 1   10    4   52 o   22.810   0.9381   22.280   1.1600   23.350   1.4750 -1.065000 1.876000 
1 1 1   10    4   53 o   50.970   1.2820  ?   ?    50.970   1.2820      ?      ? 
1 1 1   10    4   54 o   10.200   1.5720   10.900   1.4680   9.5100   2.7810 1.387000 3.144000 
1 1 1   10    4   55 o   9.2470   2.4760  ?   ?    9.2470   2.4760      ?      ? 
1 1 1   10    5    0 o  109.400   0.7173  109.400   0.7173  109.400   0.7173 0.000000 0.000000 
1 1 1   10    5    1 o   64.300   0.3352   64.990   0.4820   63.610   0.4661 1.384000 0.6705000 
1 1 1   10    5    2 o   5.0490   1.2010   4.4300   1.7050   5.6680   1.6930 -1.237000 2.403000 
1 1 1   10    5    3 o   95.660   0.4512   96.020   0.6410   95.290   0.6352 0.7236000 0.9024000 
1 1 1   10    5    4 o  186.300   0.8395  185.600   1.1830  187.000   1.1910 -1.329000 1.679000 
1 1 1   10    5    5 o   69.250   0.3500   69.620   0.4977   68.880   0.4921 0.7481000 0.6999000 
1 1 1   10    5    6 o  200.700   0.9033  200.100   1.2740  201.300   1.2810 -1.179000 1.807000 
1 1 1   10    5    7 o   32.860   0.3066   32.880   0.4284   32.840   0.4387 0.4397000E-01 0.6132000 
1 1 1   10    5    8 o  115.700   0.5336  115.700   0.7547  115.600   0.7545 0.1064000 1.067000 
1 1 1   10    5    9 o   16.690   0.5138   17.450   0.6921   15.920   0.7595 1.535000 1.028000 
1 1 1   10    5   10 o  152.700   0.6931  152.000   0.9755  153.500   0.9849 -1.547000 1.386000 
1 1 1   10    5   11 o   18.540   0.4487   18.000   0.6982   19.080   0.5638 -1.084000 0.8974000 
1 1 1   10    5   12 o   61.110   0.3118   61.470   0.4638   60.760   0.4168 0.7081000 0.6235000 
1 1 1   10    5   13 o   30.150   0.3357   30.870   0.4588   29.420   0.4903 1.452000 0.6714000 
1 1 1   10    5   14 o   41.210   0.3044   41.140   0.4280   41.270   0.4329 -0.1231000 0.6087000 
1 1 1   10    5   15 o   57.500   0.3234   58.550   0.4604   56.440   0.4542 2.111000 0.6468000 
1 1 1   10    5   16 o   56.500   0.3483   58.540   0.5327   54.450   0.4488 4.086000 0.6965000 
1 1 1   10    5   17 o   90.790   0.4346   89.950   0.6102   91.630   0.6191 -1.674000 0.8693000 
1 1 1   10    5   18 o  168.100   0.7620  168.500   1.0800  167.700   1.0750 0.7691000 1.524000 
1 1 1   10    5   19 o   13.120   0.7468   12.010   1.1480   14.230   0.9555 -2.216000 1.494000 
1 1 1   10    5   20 o  122.200   0.5647  122.300   0.7999  122.100   0.7973 0.2192000 1.129000 
1 1 1   10    5   21 o   46.830   0.3784   45.580   0.5368   48.090   0.5334 -2.507000 0.7567000 
1 1 1   10    5   22 o   51.000   0.4087   50.380   0.6713   51.610   0.4663 -1.228000 0.8174000 
1 1 1   10    5   23 o  174.800   0.8580  175.400   1.3010  174.200   1.1190 1.154000 1.716000 
1 1 1   10    5   24 o   17.380   0.6974   19.210   0.9944   15.540   0.9779 3.676000 1.395000 
1 1 1   10    5   25 o  121.700   0.6123  121.500   0.9251  122.000   0.8025 -0.4992000 1.225000 
1 1 1   10    5   26 o   99.040   0.5176   99.680   0.7888   98.400   0.6704 1.276000 1.035000 
1 1 1   10    5   27 o  103.700   0.5408  104.600   0.8262  102.700   0.6982 1.985000 1.082000 
1 1 1   10    5   28 o  130.500   0.6580  129.500   0.9909  131.500   0.8659 -2.006000 1.316000 
1 1 1   10    5   29 o   96.420   0.5534   97.680   0.7958   95.160   0.7691 2.518000 1.107000 
1 1 1   10    5   30 o  155.200   0.7154  155.600   1.0150  154.700   1.0090 0.8591000 1.431000 
1 1 1   10    5   31 o  103.700   0.5058  103.200   0.7143  104.300   0.7164 -1.167000 1.012000 
1 1 1   10    5   32 o   64.700   0.3910   65.340   0.5591   64.070   0.5469 1.265000 0.7821000 
1 1 1   10    5   33 o  131.300   0.6151  132.000   0.8745  130.600   0.8651 1.376000 1.230000 
1 1 1   10    5   34 o   23.690   0.6336   23.660   0.9098   23.730   0.8822 -0.7214000E-01 1.267000 
1 1 1   10    5   35 o   41.350   0.4111   42.080   0.5903   40.620   0.5724 1.461000 0.8222000 
1 1 1   10    5   36 o   26.170   0.5478   26.300   0.7870   26.040   0.7623 0.2590000 1.096000 
1 1 1   10    5   37 o  130.500   0.6142  130.800   0.8713  130.300   0.8658 0.5055000 1.228000 
1 1 1   10    5   38 o   86.440   0.5090   86.560   0.7256   86.310   0.7141 0.2567000 1.018000 
1 1 1   10    5   39 f   39.050   0.3853   38.600   0.5834   39.510   0.5036 -0.9067000 0.7707000 
1 1 1   10    5   40 o   36.840   0.3850   37.340   0.5687   36.340   0.5190 0.9912000 0.7699000 
1 1 1   10    5   41 o   26.660   0.6728   26.040   1.0950   27.280   0.7827 -1.246000 1.346000 
1 1 1   10    5   42 o   58.390   0.3991   58.870   0.6145   57.920   0.5094 0.9565000 0.7982000 
1 1 1   10    5   43 o   58.590   0.4835   58.300   0.7679   58.880   0.5879 -0.5857000 0.9671000 
1 1 1   10    5   44 o   24.930   1.0550  ?   ?    24.930   1.0550      ?      ? 
1 1 1   10    5   45 o   24.530   1.0610  ?   ?    24.530   1.0610      ?      ? 
1 1 1   10    5   46 o   10.710   1.7080   9.4060   2.6750   12.020   2.1240 -2.613000 3.415000 
1 1 1   10    5   47 o   28.620   0.6779   26.830   1.0490   30.410   0.8583 -3.576000 1.356000 
1 1 1   10    5   48 o   29.650   0.6679   28.730   0.9917   30.580   0.8951 -1.852000 1.336000 
1 1 1   10    5   49 o   24.830   0.7765   24.000   1.1890   25.660   0.9993 -1.660000 1.553000 
1 1 1   10    5   50 o   20.020   0.9079   18.000   1.4740   22.040   1.0600 -4.038000 1.816000 
1 1 1   10    5   51 o   33.060   0.7516   33.460   0.8361   32.660   1.2490 0.8071000 1.503000 
1 1 1   10    5   52 o   20.340   1.1010   20.490   1.3010   20.200   1.7760 0.2933000 2.202000 
1 1 1   10    5   53 o   38.620   1.6090  ?   ?    38.620   1.6090      ?      ? 
1 1 1   10    5   54 o   11.480   1.8830   12.080   1.9860   10.880   3.1990 1.199000 3.765000 
1 1 1   10    5   55 o   16.030   1.5830   17.210   2.0030   14.850   2.4530 2.360000 3.167000 
1 1 1   10    5   56 o   22.950   1.0570  ?   ?    22.950   1.0570      ?      ? 
1 1 1   10    5   57 o   11.150   1.7510  ?   ?    11.150   1.7510      ?      ? 
1 1 1   10    6    0 o  198.100   1.2610  198.100   1.2610  198.100   1.2610 0.000000 0.000000 
1 1 1   10    6    1 o   42.610   0.2968   42.790   0.4281   42.430   0.4111 0.3524000 0.5936000 
1 1 1   10    6    2 f   57.800   0.3174   58.730   0.4552   56.860   0.4426 1.871000 0.6349000 
1 1 1   10    6    3 o   75.010   0.3531   75.200   0.5264   74.830   0.4707 0.3776000 0.7061000 
1 1 1   10    6    4 o   63.710   0.3345   64.740   0.4764   62.670   0.4698 2.066000 0.6691000 
1 1 1   10    6    5 o   75.820   0.3770   76.330   0.5352   75.300   0.5312 1.023000 0.7541000 
1 1 1   10    6    6 o   52.750   0.3600   54.250   0.5104   51.240   0.5078 3.010000 0.7199000 
1 1 1   10    6    7 o   67.710   0.3512   67.680   0.4965   67.750   0.4969 -0.6787000E-01 0.7024000 
1 1 1   10    6    8 o  148.300   0.6747  148.800   0.9566  147.900   0.9519 0.8518000 1.349000 
1 1 1   10    6    9 o   53.220   0.3135   53.710   0.4430   52.720   0.4436 0.9906000 0.6269000 
1 1 1   10    6   10 o   92.320   0.4395   92.710   0.6234   91.930   0.6198 0.7849000 0.8791000 
1 1 1   10    6   11 o   39.880   0.3081   39.490   0.4358   40.280   0.4357 -0.7915000 0.6163000 
1 1 1   10    6   12 o  137.000   0.6760  137.200   1.0230  136.800   0.8835 0.3975000 1.352000 
1 1 1   10    6   13 f   52.030   0.3425   51.980   0.5187   52.070   0.4473 -0.9544000E-01 0.6850000 
1 1 1   10    6   14 o  130.600   0.6480  131.800   0.9879  129.400   0.8389 2.406000 1.296000 
1 1 1   10    6   15 o   59.010   0.3558   59.560   0.5432   58.460   0.4597 1.097000 0.7116000 
1 1 1   10    6   16 o  144.700   0.8085  144.600   1.3200  144.800   0.9340 -0.2350000 1.617000 
1 1 1   10    6   17 o   60.380   0.3650   60.030   0.5528   60.720   0.4767 -0.6872000 0.7299000 
1 1 1   10    6   18 o  127.300   0.6338  126.800   0.9562  127.800   0.8321 -0.9998000 1.268000 
1 1 1   10    6   19 o  104.600   0.4934  104.600   0.7004  104.500   0.6951 0.1044000 0.9868000 
1 1 1   10    6   20 o   58.340   0.3952   57.200   0.5637   59.480   0.5540 -2.287000 0.7904000 
1 1 1   10    6   21 o   35.730   0.3572   35.980   0.5153   35.470   0.4948 0.5165000 0.7144000 
1 1 1   10    6   22 o  145.800   0.6672  147.000   0.9516  144.500   0.9353 2.540000 1.334000 
1 1 1   10    6   23 o   73.440   0.3829   73.710   0.5458   73.180   0.5371 0.5323000 0.7658000 
1 1 1   10    6   24 o   37.940   0.3634   37.970   0.5222   37.900   0.5056 0.6752000E-01 0.7269000 
1 1 1   10    6   25 o   48.920   0.4379   50.340   0.7300   47.500   0.4840 2.837000 0.8759000 
1 1 1   10    6   26 o  153.500   0.8600  152.300   1.3980  154.600   1.0020 -2.287000 1.720000 
1 1 1   10    6   27 o   38.240   0.4706   37.610   0.7362   38.870   0.5864 -1.253000 0.9412000 
1 1 1   10    6   28 o  126.000   0.5910  124.300   0.8256  127.800   0.8459 -3.519000 1.182000 
1 1 1   10    6   29 o  203.800   0.9261  204.600   1.3140  203.000   1.3050 1.581000 1.852000 
1 1 1   10    6   30 o   32.480   0.6112   31.430   1.0130   33.540   0.6847 -2.109000 1.222000 
1 1 1   10    6   31 o   70.670   0.4063   70.310   0.5764   71.030   0.5728 -0.7197000 0.8126000 
1 1 1   10    6   32 o   87.170   0.4471   87.400   0.6348   86.950   0.6299 0.4513000 0.8943000 
1 1 1   10    6   33 o   89.790   0.4576   90.910   0.6543   88.670   0.6399 2.244000 0.9152000 
1 1 1   10    6   34 o   63.210   0.3926   63.480   0.5564   62.940   0.5541 0.5440000 0.7852000 
1 1 1   10    6   35 f  115.000   0.5495  114.900   0.7775  115.100   0.7766 -0.2320000 1.099000 
1 1 1   10    6   36 o   23.650   0.5807   23.360   0.8782   23.940   0.7600 -0.5777000 1.161000 
1 1 1   10    6   37 o   58.230   0.3633   57.470   0.5431   58.990   0.4826 -1.526000 0.7265000 
1 1 1   10    6   38 o   75.010   0.3873   74.950   0.5779   75.070   0.5158 -0.1177000 0.7746000 
1 1 1   10    6   39 o   34.580   0.4132   33.940   0.6201   35.230   0.5464 -1.291000 0.8265000 
1 1 1   10    6   40 o   31.880   0.4484   32.060   0.6409   31.710   0.6272 0.3467000 0.8967000 
1 1 1   10    6   41 o   86.390   0.4427   86.950   0.6318   85.830   0.6203 1.127000 0.8854000 
1 1 1   10    6   42 o   21.430   0.6866   21.360   1.0680   21.490   0.8634 -0.1250000 1.373000 
1 1 1   10    6   43 o   55.180   0.4808   54.980   0.6143   55.380   0.7397 -0.4048000 0.9615000 
1 1 1   10    6   44 o   26.260   0.6135   27.120   0.8677   25.410   0.8675 1.703000 1.227000 
1 1 1   10    6   45 o   27.300   0.6768   27.100   1.0900   27.500   0.8028 -0.3953000 1.354000 
1 1 1   10    6   46 o   23.080   0.8418   23.260   1.2210   22.910   1.1600 0.3440000 1.684000 
1 1 1   10    6   47 o   28.660   0.7035   26.920   1.0750   30.390   0.9080 -3.468000 1.407000 
1 1 1   10    6   48 o   11.680   1.6590   8.8220   2.7910   14.550   1.7930 -5.724000 3.317000 
1 1 1   10    6   49 o   28.930   0.7117   28.460   1.0440   29.400   0.9672 -0.9407000 1.423000 
1 1 1   10    6   50 o   9.7630   1.8170   10.990   2.4520   8.5370   2.6810 2.453000 3.634000 
1 1 1   10    6   51 o   4.9970   1.6090   5.0240   2.2990   4.9700   2.2520 0.5377000E-01 3.218000 
1 1 1   10    6   52 o   17.880   1.4720   18.700   1.4550   17.070   2.5590 1.633000 2.944000 
1 1 1   10    6   53 o   11.730   4.0700  ?   ?    11.730   4.0700      ?      ? 
1 1 1   10    6   54 o   9.9680   2.0240   8.3190   2.5710   11.620   3.1270 -3.298000 4.049000 
1 1 1   10    6   55 o   19.980   1.0420   19.320   1.1480   20.640   1.7400 -1.322000 2.084000 
1 1 1   10    6   56 o   11.140   1.7290   5.8930   2.6480   16.390   2.2250 -10.50000 3.459000 
1 1 1   10    6   57 o   10.930   1.8270   10.230   2.6030   11.640   2.5650 -1.417000 3.655000 
1 1 1   10    6   58 o   7.3660   2.2480  ?   ?    7.3660   2.2480      ?      ? 
1 1 1   10    7    0 o  235.000   1.4920  235.000   1.4920  235.000   1.4920 0.000000 0.000000 
1 1 1   10    7    1 o   86.740   0.4191   86.580   0.5920   86.900   0.5934 -0.3163000 0.8382000 
1 1 1   10    7    2 o  109.300   0.5095  109.200   0.7200  109.400   0.7212 -0.2599000 1.019000 
1 1 1   10    7    3 o   52.880   0.3169   52.300   0.4416   53.450   0.4546 -1.147000 0.6338000 
1 1 1   10    7    4 o  106.700   0.4982  106.500   0.7044  106.900   0.7047 -0.4161000 0.9964000 
1 1 1   10    7    5 o   24.710   0.3929   24.650   0.5510   24.760   0.5602 -0.1144000 0.7858000 
1 1 1   10    7    6 o  132.300   0.6066  133.000   0.8625  131.600   0.8531 1.390000 1.213000 
1 1 1   10    7    7 o   37.290   0.3126   37.400   0.4463   37.170   0.4377 0.2252000 0.6251000 
1 1 1   10    7    8 o   59.200   0.3304   59.410   0.4677   58.990   0.4669 0.4186000 0.6609000 
1 1 1   10    7    9 o   29.130   0.3564   29.450   0.5023   28.810   0.5058 0.6395000 0.7129000 
1 1 1   10    7   10 o  113.400   0.5272  114.100   0.7504  112.700   0.7407 1.445000 1.054000 
1 1 1   10    7   11 f   13.920   0.6897   11.960   1.1170   15.880   0.8089 -3.920000 1.379000 
1 1 1   10    7   12 o   63.860   0.3433   64.020   0.4872   63.710   0.4839 0.3093000 0.6867000 
1 1 1   10    7   13 o   21.410   0.4415   21.390   0.6287   21.420   0.6201 -0.2700000E-01 0.8831000 
1 1 1   10    7   14 o  191.800   0.8658  192.500   1.2290  191.100   1.2200 1.442000 1.732000 
1 1 1   10    7   15 o   32.020   0.3399   32.750   0.4822   31.290   0.4792 1.462000 0.6799000 
1 1 1   10    7   16 o  266.400   1.1960  266.900   1.6940  265.900   1.6880 1.032000 2.391000 
1 1 1   10    7   17 o   65.240   0.4104   65.850   0.5809   64.630   0.5798 1.218000 0.8207000 
1 1 1   10    7   18 o   94.320   0.4543   95.070   0.6474   93.570   0.6373 1.508000 0.9085000 
1 1 1   10    7   19 o  145.000   0.6642  145.400   0.9428  144.600   0.9358 0.7900000 1.328000 
1 1 1   10    7   20 o   39.710   0.3540   39.660   0.5225   39.770   0.4777 -0.1191000 0.7080000 
1 1 1   10    7   21 o  104.000   0.5334  104.800   0.8130  103.300   0.6907 1.437000 1.067000 
1 1 1   10    7   22 o  165.300   0.8132  166.100   1.2350  164.500   1.0590 1.580000 1.626000 
1 1 1   10    7   23 o   30.450   0.4671   29.600   0.7368   31.310   0.5744 -1.719000 0.9342000 
1 1 1   10    7   24 o   43.260   0.3878   42.710   0.5986   43.810   0.4932 -1.099000 0.7756000 
1 1 1   10    7   25 o   60.040   0.3567   60.180   0.5043   59.900   0.5047 0.2846000 0.7135000 
1 1 1   10    7   26 f  131.400   0.6106  131.900   0.8668  130.800   0.8601 1.080000 1.221000 
1 1 1   10    7   27 o   7.4320   1.5030   5.0530   2.1790   9.8110   2.0710 -4.758000 3.006000 
1 1 1   10    7   28 o   61.000   0.3884   59.990   0.5507   62.000   0.5479 -2.015000 0.7768000 
1 1 1   10    7   29 f  140.500   0.6526  139.700   0.9187  141.200   0.9271 -1.543000 1.305000 
1 1 1   10    7   30 o  112.800   0.5410  112.200   0.7635  113.400   0.7666 -1.150000 1.082000 
1 1 1   10    7   31 f  126.100   0.5942  125.800   0.8388  126.500   0.8417 -0.7156000 1.188000 
1 1 1   10    7   32 o   51.440   0.3972   51.190   0.5701   51.680   0.5533 -0.4840000 0.7944000 
1 1 1   10    7   33 o   29.760   0.5441   30.390   0.7600   29.140   0.7788 1.249000 1.088000 
1 1 1   10    7   34 o  110.000   0.5045  110.500   0.7549  109.600   0.6696 0.8934000 1.009000 
1 1 1   10    7   35 o   43.650   0.3951   43.770   0.5835   43.540   0.5329 0.2286000 0.7902000 
1 1 1   10    7   36 o   86.470   0.4236   86.350   0.6322   86.580   0.5640 -0.2261000 0.8472000 
1 1 1   10    7   37 o   22.600   0.7531   20.960   1.1170   24.240   1.0110 -3.277000 1.506000 
1 1 1   10    7   38 o  109.100   0.5272  109.100   0.7468  109.000   0.7444 0.1578000 1.054000 
1 1 1   10    7   39 o   19.870   0.7052   20.080   1.0090   19.650   0.9852 0.4263000 1.410000 
1 1 1   10    7   40 o   49.380   0.3812   48.910   0.5419   49.860   0.5362 -0.9445000 0.7623000 
1 1 1   10    7   41 o   29.440   0.4911   30.140   0.6853   28.750   0.7035 1.391000 0.9821000 
1 1 1   10    7   42 o   27.530   0.5126   28.610   0.7080   26.460   0.7414 2.143000 1.025000 
1 1 1   10    7   43 f   69.120   0.4266   69.310   0.6472   68.920   0.5559 0.3814000 0.8531000 
1 1 1   10    7   44 f   35.410   0.5659   35.100   0.7154   35.710   0.8769 -0.6072000 1.132000 
1 1 1   10    7   45 f   56.090   0.4315   56.050   0.6173   56.130   0.6031 -0.8062000E-01 0.8630000 
1 1 1   10    7   46 f   11.220   1.4410   10.940   2.0880   11.510   1.9850 -0.5626000 2.881000 
1 1 1   10    7   47 o   20.900   0.8868   22.670   1.2850   19.120   1.2230 3.547000 1.774000 
1 1 1   10    7   48 o   16.440   1.2090   16.760   1.7170   16.120   1.7040 0.6327000 2.419000 
1 1 1   10    7   49 o   26.800   0.7821   27.860   1.0970   25.740   1.1150 2.117000 1.564000 
1 1 1   10    7   50 o   6.5610   1.7910   8.1730   2.7560   4.9480   2.2890 3.225000 3.583000 
1 1 1   10    7   51 o   8.1870   1.9420   8.0280   2.7730   8.3460   2.7200 -0.3182000 3.884000 
1 1 1   10    7   52 o   13.430   1.6450   11.340   2.6450   15.510   1.9560 -4.164000 3.290000 
1 1 1   10    7   53 o   18.840   1.4270  ?   ?    18.840   1.4270      ?      ? 
1 1 1   10    7   54 o   14.510   1.6820   16.510   1.5250   12.510   2.9990 3.994000 3.364000 
1 1 1   10    7   55 o   7.7510   1.9580   8.3480   2.5420   7.1540   2.9790 1.193000 3.916000 
1 1 1   10    7   56 o   16.320   1.8350   11.890   3.1170   20.740   1.9390 -8.847000 3.671000 
1 1 1   10    7   57 o   7.8580   2.1000   8.2110   2.9740   7.5060   2.9670 0.7049000 4.201000 
1 1 1   10    7   58 o   6.5430   1.8790   6.9140   2.6730   6.1730   2.6410 0.7404000 3.757000 
1 1 1   10    7   59 o   8.4860   2.7130  ?   ?    8.4860   2.7130      ?      ? 
1 1 1   10    8    0 o   34.310   0.5455   34.310   0.5455   34.310   0.5455 0.000000 0.000000 
1 1 1   10    8    1 o   53.240   0.3178   53.940   0.4517   52.530   0.4471 1.418000 0.6356000 
1 1 1   10    8    2 o  124.500   0.5734  124.500   0.8108  124.500   0.8111 -0.1398000E-01 1.147000 
1 1 1   10    8    3 o   71.440   0.3961   72.070   0.5228   70.810   0.5951 1.263000 0.7922000 
1 1 1   10    8    4 f  139.500   0.6049  139.400   0.8057  139.700   0.9026 -0.2534000 1.210000 
1 1 1   10    8    5 o   64.930   0.3279   65.370   0.4418   64.500   0.4846 0.8642000 0.6557000 
1 1 1   10    8    6 o  152.400   0.6572  153.200   0.8817  151.500   0.9749 1.689000 1.314000 
1 1 1   10    8    7 o   41.090   0.2958   41.080   0.3888   41.090   0.4460 -0.3044000E-02 0.5917000 
1 1 1   10    8    8 o   54.310   0.3084   54.310   0.4107   54.300   0.4601 0.3551000E-02 0.6167000 
1 1 1   10    8    9 o   62.720   0.3256   62.540   0.4367   62.900   0.4831 -0.3659000 0.6512000 
1 1 1   10    8   10 o  160.300   0.6910  160.400   0.9224  160.100   1.0290 0.3087000 1.382000 
1 1 1   10    8   11 o   47.940   0.3000   48.030   0.3997   47.840   0.4475 0.1869000 0.6000000 
1 1 1   10    8   12 o   75.680   0.3640   75.290   0.4840   76.070   0.5438 -0.7743000 0.7279000 
1 1 1   10    8   13 o   21.310   0.4828   21.090   0.7249   21.540   0.6378 -0.4501000 0.9656000 
1 1 1   10    8   14 o  222.800   1.0030  223.300   1.4210  222.400   1.4150 0.8908000 2.005000 
1 1 1   10    8   15 o   43.150   0.3505   43.350   0.5397   42.960   0.4475 0.3897000 0.7011000 
1 1 1   10    8   16 o   40.990   0.3668   40.480   0.5669   41.490   0.4655 -1.016000 0.7336000 
1 1 1   10    8   17 o  138.000   0.6341  137.500   0.8948  138.400   0.8987 -0.8611000 1.268000 
1 1 1   10    8   18 o  255.500   1.1480  257.000   1.6330  253.900   1.6140 3.047000 2.297000 
1 1 1   10    8   19 o  108.600   0.5545  108.500   0.8391  108.700   0.7252 -0.2063000 1.109000 
1 1 1   10    8   20 o   39.790   0.3768   39.870   0.5769   39.710   0.4850 0.1540000 0.7537000 
1 1 1   10    8   21 o   87.650   0.5308   88.360   0.8724   86.950   0.6049 1.408000 1.062000 
1 1 1   10    8   22 o  103.500   0.6076  107.200   1.0100   99.930   0.6756 7.221000 1.215000 
1 1 1   10    8   23 o   64.880   0.3922   64.330   0.5916   65.430   0.5150 -1.099000 0.7844000 
1 1 1   10    8   24 o   35.090   0.4039   35.640   0.5628   34.530   0.5794 1.104000 0.8078000 
1 1 1   10    8   25 o   65.440   0.3803   65.130   0.5408   65.760   0.5349 -0.6296000 0.7607000 
1 1 1   10    8   26 o   63.530   0.3830   62.840   0.5391   64.220   0.5441 -1.379000 0.7659000 
1 1 1   10    8   27 o   60.130   0.4233   58.150   0.6383   62.110   0.5561 -3.965000 0.8466000 
1 1 1   10    8   28 o  154.900   0.7134  155.100   1.0100  154.800   1.0080 0.2866000 1.427000 
1 1 1   10    8   29 o   98.720   0.4913   98.080   0.6915   99.360   0.6980 -1.275000 0.9825000 
1 1 1   10    8   30 o  100.200   0.4951  101.300   0.7064   99.220   0.6939 2.044000 0.9902000 
1 1 1   10    8   31 o   70.600   0.4078   70.030   0.5772   71.170   0.5761 -1.143000 0.8156000 
1 1 1   10    8   32 o   56.100   0.3792   55.900   0.5673   56.300   0.5034 -0.3907000 0.7585000 
1 1 1   10    8   33 o  178.300   0.7749  179.100   1.1600  177.500   1.0280 1.572000 1.550000 
1 1 1   10    8   34 o  143.600   0.6686  143.800   0.9468  143.400   0.9444 0.3888000 1.337000 
1 1 1   10    8   35 o   58.470   0.3932   57.700   0.5565   59.250   0.5557 -1.552000 0.7865000 
1 1 1   10    8   36 o   60.010   0.3927   59.970   0.5560   60.050   0.5546 -0.8458000E-01 0.7853000 
1 1 1   10    8   37 o   40.110   0.4357   40.150   0.6207   40.060   0.6115 0.8772000E-01 0.8713000 
1 1 1   10    8   38 o   88.470   0.4538   88.420   0.6416   88.520   0.6418 -0.1026000 0.9075000 
1 1 1   10    8   39 o   38.360   0.4293   38.760   0.6070   37.960   0.6072 0.8062000 0.8586000 
1 1 1   10    8   40 o   38.680   0.4244   38.140   0.6105   39.230   0.5897 -1.098000 0.8488000 
1 1 1   10    8   41 o   12.810   1.2750   10.100   2.0420   15.520   1.5290 -5.427000 2.551000 
1 1 1   10    8   42 o   47.220   0.3916   47.000   0.5531   47.430   0.5544 -0.4373000 0.7831000 
1 1 1   10    8   43 o   62.600   0.3882   62.220   0.5492   62.970   0.5488 -0.7438000 0.7764000 
1 1 1   10    8   44 o   27.310   0.5674   28.190   0.7077   26.430   0.8872 1.767000 1.135000 
1 1 1   10    8   45 o   69.290   0.4584   69.250   0.6491   69.330   0.6475 -0.8350000E-01 0.9168000 
1 1 1   10    8   46 o   36.190   0.5082   35.860   0.7301   36.510   0.7071 -0.6454000 1.016000 
1 1 1   10    8   47 o   12.310   1.5160   11.490   2.4760   13.130   1.7500 -1.641000 3.032000 
1 1 1   10    8   48 o   19.100   0.8328   19.230   1.2000   18.970   1.1550 0.2587000 1.666000 
1 1 1   10    8   50 o   22.680   0.9200   23.640   1.2570   21.720   1.3440 1.919000 1.840000 
1 1 1   10    8   51 o   38.330   0.5752   37.640   0.8256   39.010   0.8012 -1.369000 1.150000 
1 1 1   10    8   52 o   18.900   1.4060  ?   ?    18.900   1.4060      ?      ? 
1 1 1   10    8   53 o   24.760   0.9536   26.260   1.3240   23.270   1.3730 2.982000 1.907000 
1 1 1   10    8   54 o   6.2410   1.7300   5.0960   2.2940   7.3850   2.5900 -2.289000 3.460000 
1 1 1   10    8   55 o   25.910   0.6592   26.380   0.9781   25.450   0.8840 0.9290000 1.318000 
1 1 1   10    8   56 o   6.0750   1.8060   4.2880   2.0150   7.8610   2.9980 -3.573000 3.613000 
1 1 1   10    8   57 f   9.9150   2.2360   8.4260   3.1800   11.400   3.1430 -2.978000 4.471000 
1 1 1   10    8   58 o   12.110   1.8940   10.510   2.8970   13.720   2.4390 -3.214000 3.788000 
1 1 1   10    8   59 f   5.4880   1.6970   6.7330   2.6860   4.2430   2.0750 2.490000 3.394000 
1 1 1   10    8   60 o   12.380   1.5300   12.410   2.0380   12.360   2.2820 0.5383000E-01 3.060000 
1 1 1   10    9    0 o   78.250   0.5597   78.250   0.5597   78.250   0.5597 0.000000 0.000000 
1 1 1   10    9    1 o   60.800   0.3483   60.560   0.4893   61.030   0.4957 -0.4761000 0.6965000 
1 1 1   10    9    2 o  176.800   0.8006  176.700   1.1310  177.000   1.1330 -0.2900000 1.601000 
1 1 1   10    9    3 o   29.610   0.3704   30.190   0.5114   29.030   0.5360 1.166000 0.7408000 
1 1 1   10    9    4 o   47.600   0.3189   47.410   0.4512   47.790   0.4509 -0.3777000 0.6379000 
1 1 1   10    9    5 o   88.160   0.4299   88.000   0.6071   88.320   0.6090 -0.3262000 0.8599000 
1 1 1   10    9    6 o   57.280   0.3340   56.970   0.4758   57.590   0.4690 -0.6164000 0.6681000 
1 1 1   10    9    7 o   69.230   0.3911   68.970   0.5105   69.500   0.5927 -0.5374000 0.7823000 
1 1 1   10    9    8 o   33.880   0.3837   33.770   0.4929   33.990   0.5881 -0.2239000 0.7673000 
1 1 1   10    9    9 o   35.160   0.3423   34.760   0.4938   35.550   0.4743 -0.7866000 0.6847000 
1 1 1   10    9   10 o   30.240   0.3744   29.120   0.5639   31.360   0.4927 -2.236000 0.7488000 
1 1 1   10    9   11 o  101.200   0.4810  101.500   0.6832  101.000   0.6772 0.4635000 0.9619000 
1 1 1   10    9   12 o  118.700   0.5520  118.800   0.7821  118.500   0.7794 0.2702000 1.104000 
1 1 1   10    9   13 o  109.500   0.5144  110.500   0.7348  108.400   0.7201 2.010000 1.029000 
1 1 1   10    9   14 o   19.070   0.5500   18.690   0.8103   19.440   0.7439 -0.7471000 1.100000 
1 1 1   10    9   15 o   81.090   0.4052   80.810   0.5717   81.380   0.5744 -0.5653000 0.8104000 
1 1 1   10    9   16 o   70.330   0.4034   70.920   0.6157   69.740   0.5214 1.187000 0.8068000 
1 1 1   10    9   17 o   95.510   0.4992   96.290   0.7609   94.720   0.6464 1.573000 0.9984000 
1 1 1   10    9   18 o  143.100   0.6570  143.900   0.9347  142.300   0.9235 1.647000 1.314000 
1 1 1   10    9   19 o  180.600   0.7777  179.500   1.0300  181.700   1.1650 -2.216000 1.555000 
1 1 1   10    9   20 o   88.710   0.4142   89.130   0.5545   88.300   0.6155 0.8275000 0.8284000 
1 1 1   10    9   21 o   60.100   0.4099   58.920   0.5758   61.270   0.5835 -2.348000 0.8197000 
1 1 1   10    9   22 o  127.700   0.5928  128.500   0.8431  127.000   0.8336 1.443000 1.186000 
1 1 1   10    9   23 o   84.150   0.4597   85.850   0.7019   82.460   0.5937 3.388000 0.9193000 
1 1 1   10    9   24 o   23.030   0.5739   23.360   0.7916   22.700   0.8310 0.6610000 1.148000 
1 1 1   10    9   25 o   65.790   0.4134   65.240   0.5396   66.330   0.6265 -1.089000 0.8268000 
1 1 1   10    9   26 o   81.200   0.4256   81.040   0.5976   81.360   0.6060 -0.3283000 0.8511000 
1 1 1   10    9   27 o  103.900   0.4795  104.500   0.7183  103.300   0.6353 1.274000 0.9589000 
1 1 1   10    9   28 o   43.440   0.4090   43.840   0.6077   43.040   0.5476 0.8015000 0.8181000 
1 1 1   10    9   29 o  113.500   0.5178  114.100   0.7734  113.000   0.6886 1.146000 1.036000 
1 1 1   10    9   30 o   71.230   0.3933   70.940   0.5833   71.520   0.5279 -0.5832000 0.7867000 
1 1 1   10    9   31 o   29.310   0.5596   29.010   0.8155   29.600   0.7664 -0.5835000 1.119000 
1 1 1   10    9   32 o   73.260   0.4165   73.530   0.5926   72.990   0.5854 0.5402000 0.8330000 
1 1 1   10    9   33 o  102.200   0.5035  102.500   0.7140  101.900   0.7101 0.5951000 1.007000 
1 1 1   10    9   34 o   76.440   0.4234   76.150   0.6003   76.740   0.5971 -0.5898000 0.8467000 
1 1 1   10    9   35 o   64.450   0.4015   64.500   0.5710   64.410   0.5647 0.8524000E-01 0.8030000 
1 1 1   10    9   36 o   31.530   0.5229   31.640   0.7411   31.430   0.7379 0.2030000 1.046000 
1 1 1   10    9   37 o   62.060   0.4000   62.140   0.5635   61.980   0.5678 0.1603000 0.7999000 
1 1 1   10    9   38 o   71.340   0.4087   71.460   0.5789   71.220   0.5770 0.2456000 0.8173000 
1 1 1   10    9   39 o   41.570   0.4229   41.950   0.5961   41.180   0.6001 0.7676000 0.8458000 
1 1 1   10    9   40 o   32.260   0.4985   32.290   0.7137   32.220   0.6961 0.7412000E-01 0.9970000 
1 1 1   10    9   41 o   64.480   0.3941   64.610   0.5580   64.340   0.5568 0.2648000 0.7883000 
1 1 1   10    9   42 o   26.410   0.5668   25.060   0.8397   27.750   0.7614 -2.693000 1.134000 
1 1 1   10    9   43 o   66.150   0.3978   65.470   0.5623   66.830   0.5629 -1.364000 0.7956000 
1 1 1   10    9   44 o   13.020   1.1450   11.890   1.7600   14.140   1.4640 -2.251000 2.289000 
1 1 1   10    9   45 o   31.280   0.4961   31.070   0.7027   31.480   0.7006 -0.4097000 0.9923000 
1 1 1   10    9   46 o   40.430   0.4904   40.680   0.6954   40.180   0.6915 0.4995000 0.9807000 
1 1 1   10    9   47 o   27.370   0.6380   26.860   0.9234   27.890   0.8807 -1.030000 1.276000 
1 1 1   10    9   48 o   9.7340   1.7020   11.240   2.2120   8.2230   2.5880 3.022000 3.404000 
1 1 1   10    9   49 o   55.100   0.4382   55.270   0.6266   54.930   0.6127 0.3357000 0.8764000 
1 1 1   10    9   50 o   28.820   0.6794   28.140   1.1020   29.500   0.7950 -1.368000 1.359000 
1 1 1   10    9   51 o   25.150   0.8147   24.630   1.1920   25.670   1.1110 -1.045000 1.629000 
1 1 1   10    9   52 o   8.4400   1.8690   9.9160   2.5960   6.9650   2.6900 2.950000 3.738000 
1 1 1   10    9   53 o   24.380   1.2190  ?   ?    24.380   1.2190      ?      ? 
1 1 1   10    9   54 o   8.8580   1.6850   11.810   2.2780   5.9010   2.4830 5.914000 3.370000 
1 1 1   10    9   55 f   9.0860   1.7890   7.4330   2.6400   10.740   2.4140 -3.305000 3.577000 
1 1 1   10    9   56 o   6.2100   1.7150   6.1490   2.4380   6.2710   2.4140 -0.1225000 3.431000 
1 1 1   10    9   57 o   7.7570   3.2310  ?   ?    7.7570   3.2310      ?      ? 
1 1 1   10    9   58 o   17.730   1.4550   17.090   2.1730   18.370   1.9350 -1.282000 2.910000 
1 1 1   10    9   59 o   10.060   2.1000   11.430   2.8670   8.6890   3.0710 2.742000 4.201000 
1 1 1   10    9   60 f   8.4460   1.7900   5.9000   2.5570   10.990   2.5060 -5.093000 3.581000 
1 1 1   10    9   61 o   5.5350   1.7380   5.0430   2.3060   6.0270   2.6000 -0.9843000 3.475000 
1 1 1   10   10    0 o  125.200   1.1590  125.200   1.1590  125.200   1.1590 0.000000 0.000000 
1 1 1   10   10    1 o   71.230   0.5267   71.230   0.5267   71.230   0.5267 0.000000 0.000000 
1 1 1   10   10    2 o  148.600   0.9596  148.600   0.9596  148.600   0.9596 0.000000 0.000000 
1 1 1   10   10    3 o   20.600   0.7167   20.600   0.7167   20.600   0.7167 0.000000 0.000000 
1 1 1   10   10    4 o   66.690   0.5132   66.690   0.5132   66.690   0.5132 0.000000 0.000000 
1 1 1   10   10    5 o   91.060   0.6238   91.060   0.6238   91.060   0.6238 0.000000 0.000000 
1 1 1   10   10    6 o   7.8590   1.8580   7.8590   1.8580   7.8590   1.8580 0.000000 0.000000 
1 1 1   10   10    7 o   35.550   0.5793   35.550   0.5793   35.550   0.5793 0.000000 0.000000 
1 1 1   10   10    8 o   32.100   0.5313   32.100   0.5313   32.100   0.5313 0.000000 0.000000 
1 1 1   10   10    9 o   77.280   0.5546   77.280   0.5546   77.280   0.5546 0.000000 0.000000 
1 1 1   10   10   10 o   53.120   0.4750   53.120   0.4750   53.120   0.4750 0.000000 0.000000 
1 1 1   10   10   11 o  160.800   1.0350  160.800   1.0350  160.800   1.0350 0.000000 0.000000 
1 1 1   10   10   12 o  259.200   1.9010  259.200   1.9010  259.200   1.9010 0.000000 0.000000 
1 1 1   10   10   13 o   20.410   0.8822   20.410   0.8822   20.410   0.8822 0.000000 0.000000 
1 1 1   10   10   14 o   25.200   0.7712   25.200   0.7712   25.200   0.7712 0.000000 0.000000 
1 1 1   10   10   15 o  182.000   1.1660  182.000   1.1660  182.000   1.1660 0.000000 0.000000 
1 1 1   10   10   16 o  210.900   1.3460  210.900   1.3460  210.900   1.3460 0.000000 0.000000 
1 1 1   10   10   17 o  150.800   0.9755  150.800   0.9755  150.800   0.9755 0.000000 0.000000 
1 1 1   10   10   18 o   5.2840   2.0760   5.2840   2.0760   5.2840   2.0760 0.000000 0.000000 
1 1 1   10   10   19 o  373.000   2.3620  373.000   2.3620  373.000   2.3620 0.000000 0.000000 
1 1 1   10   10   20 o   33.670   0.5771   33.670   0.5771   33.670   0.5771 0.000000 0.000000 
1 1 1   10   10   21 o   93.950   0.6488   93.950   0.6488   93.950   0.6488 0.000000 0.000000 
1 1 1   10   10   22 o  212.100   1.3560  212.100   1.3560  212.100   1.3560 0.000000 0.000000 
1 1 1   10   10   23 o  135.300   0.7909  135.300   0.7909  135.300   0.7909 0.000000 0.000000 
1 1 1   10   10   24 o   36.010   0.5477   36.010   0.5477   36.010   0.5477 0.000000 0.000000 
1 1 1   10   10   25 o   18.610   0.9697   18.610   0.9697   18.610   0.9697 0.000000 0.000000 
1 1 1   10   10   26 o   87.970   0.5668   87.970   0.5668   87.970   0.5668 0.000000 0.000000 
1 1 1   10   10   27 o  120.000   0.8026  120.000   0.8026  120.000   0.8026 0.000000 0.000000 
1 1 1   10   10   28 o   47.860   0.5848   47.860   0.5848   47.860   0.5848 0.000000 0.000000 
1 1 1   10   10   29 o   7.4030   2.5040   7.4030   2.5040   7.4030   2.5040 0.000000 0.000000 
1 1 1   10   10   30 o   76.710   0.6025   76.710   0.6025   76.710   0.6025 0.000000 0.000000 
1 1 1   10   10   31 o   44.380   0.6064   44.380   0.6064   44.380   0.6064 0.000000 0.000000 
1 1 1   10   10   32 o   21.410   1.0670   21.410   1.0670   21.410   1.0670 0.000000 0.000000 
1 1 1   10   10   33 o   16.170   1.4030   16.170   1.4030   16.170   1.4030 0.000000 0.000000 
1 1 1   10   10   34 o   95.480   0.6821   95.480   0.6821   95.480   0.6821 0.000000 0.000000 
1 1 1   10   10   35 o   44.020   0.6097   44.020   0.6097   44.020   0.6097 0.000000 0.000000 
1 1 1   10   10   36 o  146.700   0.9653  146.700   0.9653  146.700   0.9653 0.000000 0.000000 
1 1 1   10   10   37 o   63.630   0.5721   63.630   0.5721   63.630   0.5721 0.000000 0.000000 
1 1 1   10   10   38 o  115.600   0.7866  115.600   0.7866  115.600   0.7866 0.000000 0.000000 
1 1 1   10   10   39 o   45.110   0.5841   45.110   0.5841   45.110   0.5841 0.000000 0.000000 
1 1 1   10   10   40 o   34.810   0.7744   34.810   0.7744   34.810   0.7744 0.000000 0.000000 
1 1 1   10   10   41 f   74.620   0.5910   74.620   0.5910   74.620   0.5910 0.000000 0.000000 
1 1 1   10   10   42 o   5.8970   2.3400   5.8970   2.3400   5.8970   2.3400 0.000000 0.000000 
1 1 1   10   10   43 o   41.840   0.6054   41.840   0.6054   41.840   0.6054 0.000000 0.000000 
1 1 1   10   10   44 o   3.9060   1.8700   3.9060   1.8700   3.9060   1.8700 0.000000 0.000000 
1 1 1   10   10   45 o   6.6170   2.4330   6.6170   2.4330   6.6170   2.4330 0.000000 0.000000 
1 1 1   10   10   46 o   5.9730   2.3480   5.9730   2.3480   5.9730   2.3480 0.000000 0.000000 
1 1 1   10   10   47 o   29.190   0.9056   29.190   0.9056   29.190   0.9056 0.000000 0.000000 
1 1 1   10   10   48 o   16.250   1.5560   16.250   1.5560   16.250   1.5560 0.000000 0.000000 
1 1 1   10   10   49 o   35.510   0.7586   35.510   0.7586   35.510   0.7586 0.000000 0.000000 
1 1 1   10   10   50 o   6.9940   2.5260   6.9940   2.5260   6.9940   2.5260 0.000000 0.000000 
1 1 1   10   10   51 o   14.980   1.5210   14.980   1.5210   14.980   1.5210 0.000000 0.000000 
1 1 1   10   10   53 o   19.090   1.5250   19.090   1.5250   19.090   1.5250 0.000000 0.000000 
1 1 1   10   10   54 o   8.7690   2.7620   8.7690   2.7620   8.7690   2.7620 0.000000 0.000000 
1 1 1   10   10   55 o   16.860   1.6740   16.860   1.6740   16.860   1.6740 0.000000 0.000000 
1 1 1   10   10   56 o   11.850   2.1870   11.850   2.1870   11.850   2.1870 0.000000 0.000000 
1 1 1   10   10   58 o   14.990   1.4490   14.990   1.4490   14.990   1.4490 0.000000 0.000000 
1 1 1   10   10   59 o   19.700   2.0250   19.700   2.0250   19.700   2.0250 0.000000 0.000000 
1 1 1   10   10   60 o   16.020   1.9380   16.020   1.9380   16.020   1.9380 0.000000 0.000000 
1 1 1   10   10   61 o   3.8560   1.9010   3.8560   1.9010   3.8560   1.9010 0.000000 0.000000 
1 1 1   10   10   62 o   9.1530   2.8090   9.1530   2.8090   9.1530   2.8090 0.000000 0.000000 
1 1 1   11    0    0 o  203.800   1.8340  203.800   1.8340  203.800   1.8340 0.000000 0.000000 
1 1 1   11    0    1 o   38.990   0.4256   38.990   0.4256   38.990   0.4256 0.000000 0.000000 
1 1 1   11    0    2 o   19.070   0.6245   19.070   0.6245   19.070   0.6245 0.000000 0.000000 
1 1 1   11    0    3 o   58.050   0.4483   58.050   0.4483   58.050   0.4483 0.000000 0.000000 
1 1 1   11    0    4 o   69.040   0.5001   69.040   0.5001   69.040   0.5001 0.000000 0.000000 
1 1 1   11    0    5 o   27.280   0.4888   27.280   0.4888   27.280   0.4888 0.000000 0.000000 
1 1 1   11    0    6 o  161.700   1.0360  161.700   1.0360  161.700   1.0360 0.000000 0.000000 
1 1 1   11    0    7 o   15.120   0.8061   15.120   0.8061   15.120   0.8061 0.000000 0.000000 
1 1 1   11    0    8 o  116.600   0.7618  116.600   0.7618  116.600   0.7618 0.000000 0.000000 
1 1 1   11    0    9 o   73.810   0.5235   73.810   0.5235   73.810   0.5235 0.000000 0.000000 
1 1 1   11    0   10 o  206.900   1.3170  206.900   1.3170  206.900   1.3170 0.000000 0.000000 
1 1 1   11    0   11 o   8.4500   1.4360   8.4500   1.4360   8.4500   1.4360 0.000000 0.000000 
1 1 1   11    0   12 o   25.780   0.5280   25.780   0.5280   25.780   0.5280 0.000000 0.000000 
1 1 1   11    0   13 o   76.200   0.5349   76.200   0.5349   76.200   0.5349 0.000000 0.000000 
1 1 1   11    0   14 o  207.400   1.3210  207.400   1.3210  207.400   1.3210 0.000000 0.000000 
1 1 1   11    0   15 o  109.800   0.7233  109.800   0.7233  109.800   0.7233 0.000000 0.000000 
1 1 1   11    0   16 o  145.700   0.9384  145.700   0.9384  145.700   0.9384 0.000000 0.000000 
1 1 1   11    0   17 o   84.400   0.5826   84.400   0.5826   84.400   0.5826 0.000000 0.000000 
1 1 1   11    0   18 o   48.270   0.4460   48.270   0.4460   48.270   0.4460 0.000000 0.000000 
1 1 1   11    0   19 o   16.240   0.8659   16.240   0.8659   16.240   0.8659 0.000000 0.000000 
1 1 1   11    0   20 o  188.600   1.2060  188.600   1.2060  188.600   1.2060 0.000000 0.000000 
1 1 1   11    0   21 o   75.580   0.5413   75.580   0.5413   75.580   0.5413 0.000000 0.000000 
1 1 1   11    0   22 o  166.300   1.0680  166.300   1.0680  166.300   1.0680 0.000000 0.000000 
1 1 1   11    0   23 o  162.300   1.0450  162.300   1.0450  162.300   1.0450 0.000000 0.000000 
1 1 1   11    0   24 o  127.200   0.8328  127.200   0.8328  127.200   0.8328 0.000000 0.000000 
1 1 1   11    0   25 o  192.300   1.2320  192.300   1.2320  192.300   1.2320 0.000000 0.000000 
1 1 1   11    0   26 o   58.390   0.5896   58.390   0.5896   58.390   0.5896 0.000000 0.000000 
1 1 1   11    0   27 o  105.000   0.7105  105.000   0.7105  105.000   0.7105 0.000000 0.000000 
1 1 1   11    0   28 f  154.500   1.0050  154.500   1.0050  154.500   1.0050 0.000000 0.000000 
1 1 1   11    0   29 o  189.100   1.2180  189.100   1.2180  189.100   1.2180 0.000000 0.000000 
1 1 1   11    0   30 f   95.330   0.6734   95.330   0.6734   95.330   0.6734 0.000000 0.000000 
1 1 1   11    0   31 o   28.350   0.6937   28.350   0.6937   28.350   0.6937 0.000000 0.000000 
1 1 1   11    0   32 o   15.180   1.2130   15.180   1.2130   15.180   1.2130 0.000000 0.000000 
1 1 1   11    0   33 o   16.180   1.1220   16.180   1.1220   16.180   1.1220 0.000000 0.000000 
1 1 1   11    0   34 o   78.190   0.6895   78.190   0.6895   78.190   0.6895 0.000000 0.000000 
1 1 1   11    0   35 o   88.550   0.6327   88.550   0.6327   88.550   0.6327 0.000000 0.000000 
1 1 1   11    0   36 o   33.050   0.6226   33.050   0.6226   33.050   0.6226 0.000000 0.000000 
1 1 1   11    0   37 o   86.730   0.6205   86.730   0.6205   86.730   0.6205 0.000000 0.000000 
1 1 1   11    0   38 f   25.870   0.8138   25.870   0.8138   25.870   0.8138 0.000000 0.000000 
1 1 1   11    0   39 o   65.860   0.6026   65.860   0.6026   65.860   0.6026 0.000000 0.000000 
1 1 1   11    0   40 o   52.400   0.5581   52.400   0.5581   52.400   0.5581 0.000000 0.000000 
1 1 1   11    0   41 o   40.500   0.5173   40.500   0.5173   40.500   0.5173 0.000000 0.000000 
1 1 1   11    0   43 o   65.540   1.0800   65.540   1.0800   65.540   1.0800 0.000000 0.000000 
1 1 1   11    0   44 o   18.000   2.1780   18.000   2.1780   18.000   2.1780 0.000000 0.000000 
1 1 1   11    0   45 o   21.300   1.8150   21.300   1.8150   21.300   1.8150 0.000000 0.000000 
1 1 1   11    0   46 o   17.770   1.5650   17.770   1.5650   17.770   1.5650 0.000000 0.000000 
1 1 1   11    0   47 o   52.600   0.7801   52.600   0.7801   52.600   0.7801 0.000000 0.000000 
1 1 1   11    0   48 o   88.300   0.9102   88.300   0.9102   88.300   0.9102 0.000000 0.000000 
1 1 1   11    0   49 o   26.670   1.1270   26.670   1.1270   26.670   1.1270 0.000000 0.000000 
1 1 1   11    0   50 f   10.230   2.1540   10.230   2.1540   10.230   2.1540 0.000000 0.000000 
1 1 1   11    0   51 o   22.740   0.9321   22.740   0.9321   22.740   0.9321 0.000000 0.000000 
1 1 1   11    0   52 o   46.770   0.7178   46.770   0.7178   46.770   0.7178 0.000000 0.000000 
1 1 1   11    0   53 o   24.150   1.4100   24.150   1.4100   24.150   1.4100 0.000000 0.000000 
1 1 1   11    0   54 o   10.880   2.3230   10.880   2.3230   10.880   2.3230 0.000000 0.000000 
1 1 1   11    0   55 o   5.4440   2.2800   5.4440   2.2800   5.4440   2.2800 0.000000 0.000000 
1 1 1   11    0   56 o   10.400   1.8810   10.400   1.8810   10.400   1.8810 0.000000 0.000000 
1 1 1   11    1    0 o  164.000   1.0490  164.000   1.0490  164.000   1.0490 0.000000 0.000000 
1 1 1   11    1    1 o   75.480   0.3738   75.600   0.5304   75.360   0.5268 0.2348000 0.7475000 
1 1 1   11    1    2 o   51.440   0.3035   51.880   0.4344   51.010   0.4239 0.8768000 0.6070000 
1 1 1   11    1    3 f   66.070   0.3418   65.520   0.4788   66.620   0.4879 -1.107000 0.6836000 
1 1 1   11    1    4 o  120.300   0.5539  119.400   0.7779  121.200   0.7886 -1.831000 1.108000 
1 1 1   11    1    5 o   77.230   0.3809   77.020   0.5379   77.440   0.5394 -0.4137000 0.7617000 
1 1 1   11    1    6 o  280.500   1.2560  280.300   1.7750  280.700   1.7770 -0.3948000 2.512000 
1 1 1   11    1    7 o   92.740   0.4404   92.330   0.6206   93.150   0.6249 -0.8267000 0.8807000 
1 1 1   11    1    8 o   97.450   0.4595   96.960   0.6476   97.930   0.6520 -0.9697000 0.9190000 
1 1 1   11    1    9 o   31.470   0.3273   31.260   0.4587   31.670   0.4670 -0.4124000 0.6546000 
1 1 1   11    1   10 o  143.000   0.6518  143.500   0.9250  142.500   0.9185 1.003000 1.304000 
1 1 1   11    1   11 o   25.120   0.3666   25.370   0.5106   24.880   0.5261 0.4974000 0.7332000 
1 1 1   11    1   12 o   74.980   0.3738   74.510   0.5274   75.460   0.5299 -0.9573000 0.7476000 
1 1 1   11    1   13 o   81.440   0.3986   81.960   0.5662   80.920   0.5612 1.038000 0.7972000 
1 1 1   11    1   14 o  150.300   0.6836  150.600   0.9686  149.900   0.9649 0.6541000 1.367000 
1 1 1   11    1   15 o  135.300   0.6187  135.400   0.8754  135.200   0.8746 0.1974000 1.237000 
1 1 1   11    1   16 o   77.340   0.3830   76.630   0.5379   78.050   0.5455 -1.417000 0.7661000 
1 1 1   11    1   17 o  199.700   0.9007  200.000   1.2760  199.400   1.2710 0.5994000 1.801000 
1 1 1   11    1   18 o  115.600   0.5370  116.100   0.7619  115.100   0.7568 0.9770000 1.074000 
1 1 1   11    1   19 o   98.960   0.4696   98.750   0.6633   99.180   0.6648 -0.4355000 0.9391000 
1 1 1   11    1   20 o  178.100   0.8072  178.800   1.1460  177.500   1.1370 1.285000 1.614000 
1 1 1   11    1   21 o  159.800   0.7270  159.800   1.0280  159.800   1.0280 -0.4456000E-02 1.454000 
1 1 1   11    1   22 o   64.980   0.3517   64.360   0.4938   65.590   0.5009 -1.234000 0.7034000 
1 1 1   11    1   23 o   92.950   0.4487   93.450   0.6368   92.440   0.6323 1.003000 0.8974000 
1 1 1   11    1   24 o   80.120   0.4047   80.150   0.5722   80.080   0.5724 0.7661000E-01 0.8093000 
1 1 1   11    1   25 o  279.100   1.2570  278.800   1.7750  279.500   1.7790 -0.6809000 2.513000 
1 1 1   11    1   26 o   45.790   0.3639   45.620   0.5107   45.950   0.5187 -0.3223000 0.7279000 
1 1 1   11    1   27 o  132.800   0.6163  132.700   0.8719  132.900   0.8713 -0.1435000 1.233000 
1 1 1   11    1   28 o   65.610   0.3689   64.430   0.5484   66.800   0.4935 -2.371000 0.7378000 
1 1 1   11    1   29 o   69.620   0.4319   68.050   0.6491   71.190   0.5700 -3.142000 0.8638000 
1 1 1   11    1   30 o   42.960   0.4530   42.040   0.6062   43.870   0.6733 -1.835000 0.9060000 
1 1 1   11    1   31 o   41.780   0.4488   41.720   0.5851   41.840   0.6808 -0.1226000 0.8976000 
1 1 1   11    1   32 f   85.340   0.4362   85.100   0.6157   85.580   0.6181 -0.4827000 0.8724000 
1 1 1   11    1   33 o   48.410   0.3660   48.600   0.4924   48.220   0.5415 0.3778000 0.7319000 
1 1 1   11    1   34 o   42.250   0.3858   42.050   0.5156   42.460   0.5741 -0.4173000 0.7716000 
1 1 1   11    1   35 o   38.700   0.3921   39.280   0.5229   38.120   0.5846 1.164000 0.7843000 
1 1 1   11    1   36 o   24.900   0.5498   24.170   0.7968   25.620   0.7579 -1.448000 1.100000 
1 1 1   11    1   37 o   43.300   0.4756   44.690   0.7858   41.920   0.5361 2.769000 0.9512000 
1 1 1   11    1   38 o   26.720   0.5254   27.490   0.7622   25.950   0.7234 1.542000 1.051000 
1 1 1   11    1   39 o   75.920   0.4935   75.610   0.8077   76.230   0.5672 -0.6180000 0.9870000 
1 1 1   11    1   40 o   5.1270   1.5160   5.4010   2.1990   4.8530   2.0860 0.5480000 3.031000 
1 1 1   11    1   41 o   15.300   1.5330   13.930   2.8660   16.670   1.0900 -2.747000 3.067000 
1 1 1   11    1   42 o   37.380   1.1870   37.380   1.1870  ?   ?       ?      ? 
1 1 1   11    1   43 o   33.520   0.9584   33.520   0.9584  ?   ?       ?      ? 
1 1 1   11    1   44 o   26.130   0.7340   25.890   1.1820   26.370   0.8705 -0.4841000 1.468000 
1 1 1   11    1   45 o   39.850   1.1220  ?   ?    39.850   1.1220      ?      ? 
1 1 1   11    1   46 o   12.980   1.8360   14.360   1.9510   11.590   3.1110 2.769000 3.673000 
1 1 1   11    1   47 o   23.750   1.0470   24.950   1.1810   22.550   1.7300 2.408000 2.095000 
1 1 1   11    1   48 f   41.400   0.5695   40.740   0.8324   42.070   0.7775 -1.328000 1.139000 
1 1 1   11    1   49 o   21.330   0.8859   21.260   1.3840   21.410   1.1060 -0.1532000 1.772000 
1 1 1   11    1   50 o   30.520   0.6253   31.260   0.9588   29.780   0.8030 1.482000 1.251000 
1 1 1   11    1   51 o   11.480   1.5350   9.3330   2.6650   13.630   1.5250 -4.300000 3.071000 
1 1 1   11    1   52 o   25.130   0.6717   24.650   0.8469   25.610   1.0430 -0.9609000 1.343000 
1 1 1   11    1   54 o   20.960   0.8670   20.760   1.2000   21.170   1.2520 -0.4163000 1.734000 
1 1 1   11    1   55 o   9.0880   1.5830   6.9190   2.4200   11.260   2.0400 -4.337000 3.165000 
1 1 1   11    1   56 o   15.200   0.9236   16.270   1.1410   14.130   1.4530 2.136000 1.847000 
1 1 1   11    2    0 o  176.300   1.1260  176.300   1.1260  176.300   1.1260 0.000000 0.000000 
1 1 1   11    2    1 f  105.600   0.4925  106.300   0.7008  105.000   0.6921 1.328000 0.9849000 
1 1 1   11    2    2 o   93.220   0.4414   93.680   0.6277   92.760   0.6209 0.9193000 0.8828000 
1 1 1   11    2    3 o   13.300   0.6437   12.650   0.9379   13.940   0.8820 -1.288000 1.287000 
1 1 1   11    2    4 o  155.000   0.7028  154.900   0.9931  155.000   0.9946 -0.1501000 1.406000 
1 1 1   11    2    5 o  106.700   0.4970  106.300   0.6999  107.200   0.7058 -0.9479000 0.9940000 
1 1 1   11    2    6 o  225.500   1.0120  225.200   1.4300  225.700   1.4340 -0.4827000 2.025000 
1 1 1   11    2    7 o   39.820   0.3000   40.040   0.4212   39.600   0.4273 0.4412000 0.6000000 
1 1 1   11    2    8 o   69.080   0.3534   69.920   0.5030   68.230   0.4965 1.688000 0.7068000 
1 1 1   11    2    9 o  100.300   0.4715   99.920   0.6642  100.800   0.6693 -0.8406000 0.9429000 
1 1 1   11    2   10 o  177.600   0.8024  178.200   1.1390  177.000   1.1310 1.225000 1.605000 
1 1 1   11    2   11 o   53.560   0.3175   53.700   0.4512   53.430   0.4467 0.2650000 0.6350000 
1 1 1   11    2   12 o   69.140   0.3827   68.890   0.5773   69.400   0.5024 -0.5100000 0.7653000 
1 1 1   11    2   13 o   26.430   0.3915   25.080   0.5261   27.790   0.5799 -2.710000 0.7830000 
1 1 1   11    2   14 o  133.400   0.6112  134.800   0.8730  132.000   0.8556 2.817000 1.222000 
1 1 1   11    2   15 f  178.300   0.8060  178.100   1.1390  178.400   1.1410 -0.3012000 1.612000 
1 1 1   11    2   16 o   71.740   0.3653   72.320   0.5186   71.150   0.5147 1.165000 0.7306000 
1 1 1   11    2   17 o  124.200   0.5724  123.600   0.8055  124.900   0.8135 -1.236000 1.145000 
1 1 1   11    2   18 o   50.690   0.3186   50.600   0.4504   50.790   0.4507 -0.1888000 0.6372000 
1 1 1   11    2   19 o  214.100   0.9652  213.300   1.3600  214.900   1.3700 -1.558000 1.930000 
1 1 1   11    2   20 o  166.900   0.7578  167.300   1.0750  166.400   1.0690 0.9427000 1.516000 
1 1 1   11    2   21 o  127.300   0.5870  127.000   0.8280  127.600   0.8324 -0.6132000 1.174000 
1 1 1   11    2   22 o  130.700   0.6019  130.900   0.8523  130.600   0.8501 0.2439000 1.204000 
1 1 1   11    2   23 o   59.900   0.3429   60.040   0.4845   59.760   0.4853 0.2742000 0.6857000 
1 1 1   11    2   24 o   53.510   0.3402   53.520   0.4814   53.490   0.4810 0.2973000E-01 0.6805000 
1 1 1   11    2   25 o  231.800   0.9923  231.900   1.4790  231.800   1.3230 0.7361000E-01 1.985000 
1 1 1   11    2   26 o   53.420   0.3399   53.340   0.5037   53.510   0.4565 -0.1732000 0.6797000 
1 1 1   11    2   27 f   76.970   0.3853   76.390   0.5742   77.550   0.5139 -1.153000 0.7706000 
1 1 1   11    2   28 o   96.650   0.5144   96.680   0.7790   96.610   0.6720 0.7070000E-01 1.029000 
1 1 1   11    2   29 f  103.100   0.5443  101.100   0.7012  105.100   0.8326 -4.001000 1.089000 
1 1 1   11    2   30 o   78.180   0.4230   78.170   0.6004   78.190   0.5960 -0.1886000E-01 0.8460000 
1 1 1   11    2   31 o   61.670   0.4188   61.600   0.5500   61.740   0.6317 -0.1447000 0.8376000 
1 1 1   11    2   32 o   71.140   0.3976   70.950   0.5620   71.340   0.5625 -0.3937000 0.7952000 
1 1 1   11    2   33 o   83.400   0.4317   82.980   0.6102   83.810   0.6109 -0.8263000 0.8634000 
1 1 1   11    2   34 o   70.180   0.3962   71.110   0.5678   69.250   0.5528 1.860000 0.7924000 
1 1 1   11    2   35 o   52.170   0.4024   53.570   0.6057   50.760   0.5299 2.815000 0.8048000 
1 1 1   11    2   36 o   59.930   0.4681   60.680   0.7750   59.190   0.5251 1.484000 0.9362000 
1 1 1   11    2   37 o   35.530   0.5352   35.620   0.8926   35.450   0.5907 0.1612000 1.070000 
1 1 1   11    2   38 o   34.730   0.5484   33.830   0.8832   35.640   0.6503 -1.813000 1.097000 
1 1 1   11    2   39 o   34.840   0.4401   33.860   0.6691   35.820   0.5717 -1.955000 0.8801000 
1 1 1   11    2   40 o   21.580   0.5903   21.530   0.8478   21.630   0.8216 -0.9868000E-01 1.181000 
1 1 1   11    2   41 o   58.890   0.4885   58.720   0.7851   59.060   0.5813 -0.3328000 0.9769000 
1 1 1   11    2   42 o   58.600   0.4848   58.100   0.7763   59.090   0.5809 -0.9898000 0.9695000 
1 1 1   11    2   44 o   12.610   1.5230   12.920   2.3780   12.290   1.9030 0.6317000 3.045000 
1 1 1   11    2   45 o   48.370   0.5221   47.990   0.7902   48.740   0.6825 -0.7437000 1.044000 
1 1 1   11    2   46 o   16.180   1.1550   15.200   1.8890   17.160   1.3300 -1.963000 2.310000 
1 1 1   11    2   47 o   42.020   0.8107   42.020   0.8107  ?   ?       ?      ? 
1 1 1   11    2   48 o   32.220   0.6664   31.560   0.9545   32.870   0.9303 -1.314000 1.333000 
1 1 1   11    2   49 o   28.750   0.7057   28.020   1.0400   29.480   0.9541 -1.464000 1.411000 
1 1 1   11    2   50 o   25.480   0.9014   23.480   1.1900   27.490   1.3540 -4.004000 1.803000 
1 1 1   11    2   51 o   6.3210   2.5990  ?   ?    6.3210   2.5990      ?      ? 
1 1 1   11    2   52 o   36.950   0.5824   36.340   0.8254   37.550   0.8220 -1.206000 1.165000 
1 1 1   11    2   53 o   47.640   0.6349   47.800   0.8574   47.480   0.9365 0.3241000 1.270000 
1 1 1   11    2   54 o   12.180   1.4320   13.120   1.4650   11.240   2.4610 1.883000 2.864000 
1 1 1   11    2   55 o   6.2230   1.7200   5.6310   2.2940   6.8150   2.5620 -1.184000 3.439000 
1 1 1   11    2   57 o   5.4870   2.1440  ?   ?    5.4870   2.1440      ?      ? 
1 1 1   11    3    0 o   59.390   0.4577   59.390   0.4577   59.390   0.4577 0.000000 0.000000 
1 1 1   11    3    1 o   6.5960   1.2060   7.4100   1.5860   5.7830   1.8170 1.627000 2.412000 
1 1 1   11    3    2 o  244.600   1.0970  244.900   1.5530  244.300   1.5490 0.5733000 2.194000 
1 1 1   11    3    3 o   20.000   0.4266   20.490   0.5827   19.500   0.6234 0.9901000 0.8533000 
1 1 1   11    3    4 o   60.240   0.3275   60.180   0.4648   60.310   0.4615 -0.1320000 0.6550000 
1 1 1   11    3    5 o   24.450   0.3772   24.470   0.5381   24.440   0.5286 0.3487000E-01 0.7543000 
1 1 1   11    3    6 o  154.100   0.6993  153.400   0.9849  154.800   0.9931 -1.407000 1.399000 
1 1 1   11    3    7 o   47.160   0.3002   46.740   0.4240   47.590   0.4252 -0.8477000 0.6005000 
1 1 1   11    3    8 o   87.710   0.4208   88.670   0.6007   86.760   0.5895 1.913000 0.8416000 
1 1 1   11    3    9 o   29.870   0.3396   29.680   0.4770   30.050   0.4834 -0.3668000 0.6791000 
1 1 1   11    3   10 o   47.440   0.3074   48.170   0.4380   46.720   0.4313 1.451000 0.6147000 
1 1 1   11    3   11 o   43.740   0.3049   44.020   0.4290   43.450   0.4333 0.5682000 0.6097000 
1 1 1   11    3   12 o   82.880   0.4038   82.810   0.5703   82.950   0.5720 -0.1358000 0.8077000 
1 1 1   11    3   13 o   83.570   0.4073   84.120   0.5807   83.020   0.5713 1.105000 0.8146000 
1 1 1   11    3   14 o  231.700   1.0410  232.300   1.4760  231.200   1.4690 1.031000 2.083000 
1 1 1   11    3   15 o   84.530   0.4107   84.430   0.5805   84.630   0.5812 -0.2038000 0.8214000 
1 1 1   11    3   16 o  182.900   0.8262  182.500   1.1660  183.200   1.1710 -0.6783000 1.652000 
1 1 1   11    3   17 o  114.400   0.5314  114.300   0.7510  114.600   0.7521 -0.2312000 1.063000 
1 1 1   11    3   18 o  110.800   0.5176  111.500   0.7353  110.200   0.7286 1.228000 1.035000 
1 1 1   11    3   19 o   66.530   0.3559   66.390   0.5045   66.680   0.5022 -0.2915000 0.7119000 
1 1 1   11    3   20 o  238.500   1.0730  239.100   1.5210  237.900   1.5140 1.145000 2.146000 
1 1 1   11    3   21 o  141.100   0.6458  141.200   0.9140  140.900   0.9125 0.3230000 1.292000 
1 1 1   11    3   22 o  128.700   0.5629  128.500   0.8380  128.900   0.7516 -0.4589000 1.126000 
1 1 1   11    3   23 o   72.840   0.3601   73.400   0.5375   72.290   0.4794 1.112000 0.7202000 
1 1 1   11    3   24 o  102.700   0.4879  103.000   0.6924  102.300   0.6876 0.7427000 0.9758000 
1 1 1   11    3   25 o   36.500   0.3916   37.530   0.5476   35.470   0.5601 2.063000 0.7833000 
1 1 1   11    3   26 o  174.000   0.7921  174.400   1.1230  173.600   1.1180 0.8104000 1.584000 
1 1 1   11    3   27 o   66.390   0.3856   64.110   0.5402   68.660   0.5503 -4.552000 0.7712000 
1 1 1   11    3   28 o  115.500   0.5479  114.900   0.7724  116.100   0.7771 -1.190000 1.096000 
1 1 1   11    3   29 o  272.200   1.2290  270.900   1.7290  273.600   1.7480 -2.732000 2.459000 
1 1 1   11    3   30 o  150.300   0.6951  149.500   0.9784  151.200   0.9877 -1.653000 1.390000 
1 1 1   11    3   31 o   75.020   0.4152   75.010   0.5887   75.030   0.5857 -0.1891000E-01 0.8304000 
1 1 1   11    3   32 o   73.470   0.4058   73.140   0.5745   73.800   0.5731 -0.6623000 0.8115000 
1 1 1   11    3   33 o   94.610   0.5801   94.550   0.9506   94.660   0.6651 -0.1119000 1.160000 
1 1 1   11    3   34 o   8.1050   1.8100   10.300   2.7900   5.9070   2.3050 4.397000 3.619000 
1 1 1   11    3   35 o   40.710   0.5262   40.040   0.8866   41.380   0.5670 -1.346000 1.052000 
1 1 1   11    3   36 o   59.990   0.4008   59.180   0.6003   60.800   0.5313 -1.620000 0.8016000 
1 1 1   11    3   37 f   56.280   0.4014   57.280   0.6120   55.290   0.5194 1.984000 0.8027000 
1 1 1   11    3   38 o   8.0050   1.5150   7.6050   2.1630   8.4050   2.1230 -0.8001000 3.031000 
1 1 1   11    3   39 o   34.910   0.3969   33.560   0.5568   36.250   0.5656 -2.688000 0.7937000 
1 1 1   11    3   40 o   40.420   0.3614   40.400   0.4904   40.450   0.5309 -0.4880000E-01 0.7228000 
1 1 1   11    3   41 o   72.590   0.3990   72.620   0.5710   72.550   0.5574 0.7355000E-01 0.7980000 
1 1 1   11    3   42 f   33.670   0.5823   33.310   1.0090   34.030   0.5810 -0.7180000 1.165000 
1 1 1   11    3   43 o   40.710   0.5353   39.980   0.8916   41.430   0.5925 -1.447000 1.071000 
1 1 1   11    3   44 o   31.540   1.0190   31.540   1.0190  ?   ?       ?      ? 
1 1 1   11    3   45 o   30.980   0.6130   32.730   0.9797   29.220   0.7372 3.510000 1.226000 
1 1 1   11    3   46 o   19.420   0.9004   19.460   1.4670   19.380   1.0450 0.7550000E-01 1.801000 
1 1 1   11    3   47 o   41.100   0.5130   40.190   0.8270   42.010   0.6072 -1.823000 1.026000 
1 1 1   11    3   48 o   28.420   0.6893   28.090   1.0690   28.750   0.8704 -0.6601000 1.379000 
1 1 1   11    3   49 o   30.380   0.8504   30.580   0.9897   30.190   1.3830 0.3919000 1.701000 
1 1 1   11    3   50 o   15.230   1.6140   17.180   1.5600   13.270   2.8260 3.915000 3.228000 
1 1 1   11    3   51 o   31.620   0.7709   29.840   0.9190   33.410   1.2380 -3.578000 1.542000 
1 1 1   11    3   52 o   12.610   1.8170   12.580   2.1150   12.640   2.9550 -0.5516000E-01 3.633000 
1 1 1   11    3   54 o   17.030   0.9960   15.890   1.2310   18.180   1.5660 -2.286000 1.992000 
1 1 1   11    3   55 o   33.330   0.5200   33.130   0.6118   33.530   0.8411 -0.3974000 1.040000 
1 1 1   11    3   56 o   22.710   0.6816   21.960   0.8693   23.470   1.0500 -1.508000 1.363000 
1 1 1   11    3   57 o   4.0490   1.8930  ?   ?    4.0490   1.8930      ?      ? 
1 1 1   11    4    0 o  172.900   1.1060  172.900   1.1060  172.900   1.1060 0.000000 0.000000 
1 1 1   11    4    1 o  105.800   0.4939  105.500   0.6953  106.200   0.7018 -0.6591000 0.9879000 
1 1 1   11    4    2 o  223.400   1.0030  224.400   1.4260  222.300   1.4120 2.127000 2.007000 
1 1 1   11    4    3 o   82.830   0.4019   82.670   0.5675   82.990   0.5691 -0.3205000 0.8037000 
1 1 1   11    4    4 o  108.500   0.5055  108.600   0.7153  108.500   0.7144 0.6638000E-01 1.011000 
1 1 1   11    4    5 o  134.900   0.6167  135.000   0.8723  134.900   0.8720 0.1266000 1.233000 
1 1 1   11    4    6 o   71.710   0.3636   71.140   0.5107   72.280   0.5178 -1.134000 0.7273000 
1 1 1   11    4    7 o   16.200   0.5328   16.840   0.7235   15.550   0.7822 1.294000 1.066000 
1 1 1   11    4    8 o   72.440   0.3649   72.600   0.5183   72.270   0.5138 0.3347000 0.7298000 
1 1 1   11    4    9 o   48.330   0.3072   48.620   0.4355   48.040   0.4335 0.5764000 0.6145000 
1 1 1   11    4   10 o   92.200   0.4402   92.170   0.6223   92.230   0.6227 -0.5559000E-01 0.8803000 
1 1 1   11    4   11 o   24.780   0.3856   25.090   0.5427   24.470   0.5479 0.6137000 0.7711000 
1 1 1   11    4   12 o   98.620   0.4655   98.870   0.6586   98.360   0.6581 0.5081000 0.9311000 
1 1 1   11    4   13 o   72.780   0.3692   73.180   0.5256   72.390   0.5186 0.7974000 0.7384000 
1 1 1   11    4   14 o  257.400   1.1560  257.800   1.6370  257.100   1.6320 0.6843000 2.311000 
1 1 1   11    4   15 o   57.420   0.3276   57.080   0.4636   57.770   0.4631 -0.6927000 0.6553000 
1 1 1   11    4   16 o   53.900   0.3190   53.990   0.4510   53.810   0.4512 0.1868000 0.6379000 
1 1 1   11    4   17 o   76.120   0.3828   77.120   0.5444   75.120   0.5383 2.002000 0.7656000 
1 1 1   11    4   18 o  136.600   0.5947  137.000   0.8887  136.300   0.7906 0.7321000 1.189000 
1 1 1   11    4   19 o  149.300   0.6472  150.300   0.9707  148.300   0.8563 1.925000 1.294000 
1 1 1   11    4   20 f  104.900   0.4695  104.400   0.6975  105.400   0.6287 -0.9336000 0.9391000 
1 1 1   11    4   21 o   50.870   0.3274   51.090   0.4602   50.660   0.4658 0.4314000 0.6548000 
1 1 1   11    4   22 o  118.700   0.5520  118.800   0.7811  118.600   0.7802 0.2403000 1.104000 
1 1 1   11    4   23 o  103.500   0.5310  103.600   0.6951  103.500   0.8028 0.1296000 1.062000 
1 1 1   11    4   24 o   45.520   0.3482   45.580   0.4946   45.460   0.4903 0.1217000 0.6964000 
1 1 1   11    4   25 o  144.300   0.6631  146.100   0.9494  142.500   0.9261 3.674000 1.326000 
1 1 1   11    4   26 o  132.200   0.6129  132.400   0.8677  132.100   0.8659 0.2952000 1.226000 
1 1 1   11    4   27 o   22.330   0.6828   21.670   1.0620   22.980   0.8589 -1.318000 1.366000 
1 1 1   11    4   28 o   56.460   0.3844   56.400   0.5501   56.520   0.5371 -0.1213000 0.7688000 
1 1 1   11    4   29 o  191.100   0.9401  190.600   1.4190  191.600   1.2340 -1.015000 1.880000 
1 1 1   11    4   30 o  121.900   0.6246  121.100   0.9425  122.700   0.8200 -1.640000 1.249000 
1 1 1   11    4   31 o   96.850   0.5936   97.390   0.9766   96.310   0.6752 1.077000 1.187000 
1 1 1   11    4   32 o   44.560   0.5092   42.410   0.8501   46.700   0.5607 -4.284000 1.018000 
1 1 1   11    4   33 o   70.180   0.4408   69.290   0.6731   71.080   0.5693 -1.786000 0.8816000 
1 1 1   11    4   34 o  115.500   0.5533  117.000   0.7930  114.000   0.7719 3.041000 1.107000 
1 1 1   11    4   35 o   48.840   0.3934   48.910   0.5666   48.760   0.5458 0.1494000 0.7867000 
1 1 1   11    4   36 o   6.0420   1.6380   6.0250   2.3250   6.0590   2.3080 -0.3364000E-01 3.276000 
1 1 1   11    4   37 o   38.800   0.4207   38.520   0.6116   39.080   0.5777 -0.5617000 0.8413000 
1 1 1   11    4   38 o   62.970   0.4097   64.370   0.6277   61.570   0.5268 2.802000 0.8195000 
1 1 1   11    4   39 o   28.190   0.5027   27.320   0.7585   29.050   0.6598 -1.728000 1.005000 
1 1 1   11    4   40 o   23.360   0.5462   23.650   0.7249   23.060   0.8174 0.5915000 1.092000 
1 1 1   11    4   41 o   27.800   0.4922   28.240   0.6276   27.350   0.7584 0.8916000 0.9844000 
1 1 1   11    4   42 o   12.810   1.1690   12.210   1.8860   13.420   1.3810 -1.213000 2.337000 
1 1 1   11    4   43 o   82.330   0.5135   81.570   0.8699   83.080   0.5458 -1.512000 1.027000 
1 1 1   11    4   44 o   29.740   0.9099  ?   ?    29.740   0.9099      ?      ? 
1 1 1   11    4   45 o   50.540   0.4951   50.620   0.7826   50.450   0.6067 0.1653000 0.9902000 
1 1 1   11    4   46 o   16.010   1.1900   16.450   1.7680   15.570   1.5940 0.8714000 2.381000 
1 1 1   11    4   47 o   40.110   0.5634   39.500   0.8555   40.710   0.7334 -1.217000 1.127000 
1 1 1   11    4   48 o   36.070   0.5993   35.980   0.8969   36.150   0.7952 -0.1693000 1.199000 
1 1 1   11    4   49 o   52.350   0.5251   50.820   0.7710   53.890   0.7130 -3.065000 1.050000 
1 1 1   11    4   50 o   16.230   1.6900   16.230   1.6900  ?   ?       ?      ? 
1 1 1   11    4   51 o   9.8550   2.0560   7.8910   2.7030   11.820   3.0980 -3.929000 4.111000 
1 1 1   11    4   52 o   11.030   1.9330   6.4930   2.5890   15.560   2.8710 -9.072000 3.866000 
1 1 1   11    4   53 o   39.630   1.5800  ?   ?    39.630   1.5800      ?      ? 
1 1 1   11    4   54 o   30.940   0.7894   30.430   0.9094   31.460   1.2910 -1.027000 1.579000 
1 1 1   11    4   55 o   9.4050   1.7400   10.310   2.2660   8.5040   2.6420 1.803000 3.481000 
1 1 1   11    4   56 o   9.8230   1.5570   7.7850   2.2200   11.860   2.1830 -4.077000 3.114000 
1 1 1   11    4   57 f   16.360   1.3410  ?   ?    16.360   1.3410      ?      ? 
1 1 1   11    4   58 o   7.1980   2.2510  ?   ?    7.1980   2.2510      ?      ? 
1 1 1   11    5    0 o  319.100   2.8540  319.100   2.8540  319.100   2.8540 0.000000 0.000000 
1 1 1   11    5    1 o   95.410   0.4529   95.840   0.6437   94.980   0.6373 0.8593000 0.9058000 
1 1 1   11    5    2 o   99.380   0.5076  101.300   0.7780   97.470   0.6522 3.814000 1.015000 
1 1 1   11    5    3 o  102.800   0.4823  102.800   0.6819  102.800   0.6822 0.4317000E-01 0.9645000 
1 1 1   11    5    4 o  256.200   1.1490  255.900   1.6230  256.500   1.6260 -0.6697000 2.297000 
1 1 1   11    5    5 o   52.170   0.3091   52.110   0.4367   52.230   0.4375 -0.1201000 0.6182000 
1 1 1   11    5    6 o   66.000   0.3446   67.030   0.4908   64.970   0.4839 2.064000 0.6892000 
1 1 1   11    5    7 o   56.110   0.3207   55.820   0.4485   56.400   0.4585 -0.5854000 0.6414000 
1 1 1   11    5    8 o  153.700   0.6983  153.800   0.9882  153.600   0.9870 0.2232000 1.397000 
1 1 1   11    5    9 o   30.830   0.3426   30.100   0.4902   31.560   0.4789 -1.465000 0.6853000 
1 1 1   11    5   10 o   70.490   0.3619   69.980   0.5094   71.000   0.5144 -1.021000 0.7239000 
1 1 1   11    5   11 o   16.100   0.5672   15.830   0.8259   16.370   0.7777 -0.5461000 1.134000 
1 1 1   11    5   12 o  126.600   0.5821  127.000   0.8254  126.200   0.8211 0.7555000 1.164000 
1 1 1   11    5   13 o  100.500   0.4743  101.500   0.6766   99.470   0.6650 2.077000 0.9487000 
1 1 1   11    5   14 o  168.800   0.7260  169.200   1.0850  168.400   0.9656 0.8231000 1.452000 
1 1 1   11    5   15 o   56.390   0.3105   56.140   0.4635   56.650   0.4134 -0.5107000 0.6211000 
1 1 1   11    5   16 f  170.200   0.7711  169.600   1.0870  170.800   1.0940 -1.193000 1.542000 
1 1 1   11    5   17 o  106.100   0.4983  106.900   0.7094  105.300   0.7000 1.583000 0.9966000 
1 1 1   11    5   18 o   82.190   0.4072   81.500   0.5713   82.870   0.5804 -1.374000 0.8144000 
1 1 1   11    5   19 o  136.800   0.6287  137.000   0.8902  136.700   0.8882 0.2584000 1.257000 
1 1 1   11    5   20 o   66.760   0.3589   66.680   0.5059   66.830   0.5093 -0.1439000 0.7179000 
1 1 1   11    5   21 o   95.670   0.4967   98.370   0.7660   92.970   0.6326 5.397000 0.9935000 
1 1 1   11    5   22 o  115.500   0.5389  115.100   0.7589  116.000   0.7654 -0.9080000 1.078000 
1 1 1   11    5   23 o  131.400   0.6068  131.000   0.8554  131.800   0.8609 -0.8115000 1.214000 
1 1 1   11    5   24 o   49.380   0.3784   48.610   0.5778   50.160   0.4889 -1.553000 0.7569000 
1 1 1   11    5   25 o  151.900   0.7524  151.600   1.1360  152.200   0.9870 -0.6129000 1.505000 
1 1 1   11    5   26 o  127.100   0.6415  127.800   0.9764  126.300   0.8323 1.562000 1.283000 
1 1 1   11    5   27 f  116.000   0.5952  115.900   0.9033  116.000   0.7755 -0.3816000E-01 1.190000 
1 1 1   11    5   28 o   35.820   0.5186   36.130   0.7991   35.510   0.6613 0.6133000 1.037000 
1 1 1   11    5   29 o  126.700   0.6441  125.700   0.9713  127.600   0.8462 -1.858000 1.288000 
1 1 1   11    5   30 o   53.210   0.4478   52.910   0.7026   53.510   0.5554 -0.5998000 0.8956000 
1 1 1   11    5   31 o   28.260   0.6389   28.880   0.9941   27.630   0.8030 1.247000 1.278000 
1 1 1   11    5   32 o   56.590   0.4341   56.470   0.6705   56.700   0.5517 -0.2325000 0.8683000 
1 1 1   11    5   33 o   84.610   0.4429   85.290   0.6310   83.930   0.6216 1.361000 0.8857000 
1 1 1   11    5   34 o   42.240   0.4244   42.580   0.6100   41.910   0.5902 0.6709000 0.8488000 
1 1 1   11    5   35 o  121.400   0.5758  121.900   0.8188  120.900   0.8097 1.027000 1.152000 
1 1 1   11    5   36 o   19.680   0.7419   19.500   1.0630   19.870   1.0350 -0.3754000 1.484000 
1 1 1   11    5   37 o   84.380   0.4740   83.900   0.6223   84.860   0.7151 -0.9589000 0.9480000 
1 1 1   11    5   38 o   54.390   0.3798   54.790   0.5395   53.990   0.5347 0.7930000 0.7596000 
1 1 1   11    5   39 o   10.280   1.3660   9.4080   2.1070   11.160   1.7410 -1.748000 2.733000 
1 1 1   11    5   40 f   75.790   0.4106   76.040   0.5834   75.550   0.5779 0.4847000 0.8212000 
1 1 1   11    5   41 o   55.740   0.3542   56.130   0.5322   55.350   0.4676 0.7834000 0.7085000 
1 1 1   11    5   42 o   45.570   0.3422   45.370   0.4836   45.760   0.4843 -0.3872000 0.6845000 
1 1 1   11    5   43 o   33.790   0.4870   34.480   0.7552   33.100   0.6152 1.379000 0.9741000 
1 1 1   11    5   44 f   18.530   0.7795   20.050   1.1270   17.010   1.0770 3.037000 1.559000 
1 1 1   11    5   45 o   48.590   0.4976   49.380   0.7959   47.800   0.5975 1.587000 0.9952000 
1 1 1   11    5   46 o   21.910   0.9000   21.170   1.3800   22.640   1.1550 -1.476000 1.800000 
1 1 1   11    5   47 o   12.500   1.6310   10.460   2.7150   14.540   1.8080 -4.076000 3.262000 
1 1 1   11    5   48 f   47.600   0.5403   47.460   0.7841   47.750   0.7436 -0.2843000 1.081000 
1 1 1   11    5   49 o   18.020   1.1560   16.080   1.8560   19.950   1.3780 -3.866000 2.312000 
1 1 1   11    5   50 o   32.880   0.9117   32.880   0.9117  ?   ?       ?      ? 
1 1 1   11    5   51 o   3.8360   1.3350   4.2290   2.0450   3.4440   1.7160 0.7856000 2.670000 
1 1 1   11    5   52 o   5.0360   1.7290   4.2310   2.0550   5.8410   2.7800 -1.610000 3.457000 
1 1 1   11    5   53 o   43.700   1.5130  ?   ?    43.700   1.5130      ?      ? 
1 1 1   11    5   54 f   11.300   1.9080   11.850   2.1490   10.750   3.1530 1.103000 3.816000 
1 1 1   11    5   55 o   16.770   1.2920   15.410   1.5960   18.130   2.0320 -2.716000 2.584000 
1 1 1   11    5   56 o   12.130   3.0430  ?   ?    12.130   3.0430      ?      ? 
1 1 1   11    5   57 o   4.5080   1.5040   5.0760   2.3350   3.9410   1.8960 1.135000 3.008000 
1 1 1   11    5   58 o   4.0340   1.9050  ?   ?    4.0340   1.9050      ?      ? 
1 1 1   11    5   59 o   5.9340   2.2230  ?   ?    5.9340   2.2230      ?      ? 
1 1 1   11    6    0 o   60.570   0.4667   60.570   0.4667   60.570   0.4667 0.000000 0.000000 
1 1 1   11    6    1 o  190.200   0.8577  189.900   1.2110  190.500   1.2150 -0.6573000 1.715000 
1 1 1   11    6    2 o   98.010   0.5357   97.870   0.7550   98.160   0.7601 -0.2876000 1.071000 
1 1 1   11    6    3 f  140.800   0.6426  140.900   0.9092  140.600   0.9084 0.2506000 1.285000 
1 1 1   11    6    4 o  130.800   0.5997  130.700   0.8474  130.800   0.8489 -0.1674000 1.199000 
1 1 1   11    6    5 o  122.300   0.5638  122.300   0.7970  122.400   0.7976 -0.1256000 1.128000 
1 1 1   11    6    6 o  146.300   0.6667  146.700   0.9450  145.900   0.9406 0.7914000 1.333000 
1 1 1   11    6    7 o   92.030   0.4401   92.090   0.6236   91.980   0.6212 0.1119000 0.8802000 
1 1 1   11    6    8 o  183.900   0.7881  184.700   1.1790  183.100   1.0460 1.596000 1.576000 
1 1 1   11    6    9 o   50.550   0.3178   51.060   0.4495   50.040   0.4493 1.019000 0.6356000 
1 1 1   11    6   10 o  102.000   0.4809  102.800   0.6831  101.100   0.6771 1.617000 0.9618000 
1 1 1   11    6   11 f   20.090   0.4812   19.440   0.6923   20.750   0.6686 -1.307000 0.9625000 
1 1 1   11    6   12 o   79.140   0.3930   79.790   0.5577   78.490   0.5539 1.304000 0.7861000 
1 1 1   11    6   13 o   47.500   0.3169   48.210   0.4443   46.800   0.4522 1.410000 0.6339000 
1 1 1   11    6   14 o   52.650   0.3202   52.140   0.4537   53.170   0.4520 -1.028000 0.6404000 
1 1 1   11    6   15 o   60.440   0.3394   59.540   0.4775   61.340   0.4824 -1.794000 0.6787000 
1 1 1   11    6   16 o  245.900   1.1050  246.100   1.5640  245.600   1.5610 0.5351000 2.209000 
1 1 1   11    6   17 o   60.530   0.3689   60.970   0.5566   60.090   0.4842 0.8738000 0.7377000 
1 1 1   11    6   18 o  133.400   0.6627  132.400   0.9956  134.400   0.8749 -2.004000 1.325000 
1 1 1   11    6   19 o   45.120   0.4145   44.430   0.6769   45.810   0.4786 -1.383000 0.8290000 
1 1 1   11    6   20 o   55.590   0.3705   56.150   0.5637   55.020   0.4809 1.130000 0.7409000 
1 1 1   11    6   21 o  156.000   0.7695  156.900   1.1700  155.100   1.0000 1.820000 1.539000 
1 1 1   11    6   22 o   16.690   0.7281   17.920   1.0300   15.460   1.0300 2.462000 1.456000 
1 1 1   11    6   23 o   12.550   0.9505   11.630   1.4890   13.480   1.1810 -1.847000 1.901000 
1 1 1   11    6   24 o   33.710   0.4578   33.260   0.7329   34.170   0.5487 -0.9067000 0.9155000 
1 1 1   11    6   25 o   79.110   0.4496   80.520   0.6952   77.690   0.5704 2.835000 0.8993000 
1 1 1   11    6   26 o  158.400   0.7260  158.800   1.0300  158.000   1.0230 0.8478000 1.452000 
1 1 1   11    6   27 o  196.600   0.9642  196.000   1.4540  197.300   1.2670 -1.301000 1.928000 
1 1 1   11    6   28 o   70.050   0.4446   69.780   0.6830   70.320   0.5693 -0.5386000 0.8891000 
1 1 1   11    6   29 o   97.610   0.5275   96.680   0.7974   98.530   0.6908 -1.854000 1.055000 
1 1 1   11    6   30 o  122.700   0.6282  121.100   0.9425  124.400   0.8309 -3.311000 1.256000 
1 1 1   11    6   31 o   32.990   0.5141   33.020   0.7364   32.960   0.7175 0.6089000E-01 1.028000 
1 1 1   11    6   32 o   28.190   0.5743   29.710   0.7890   26.670   0.8347 3.044000 1.149000 
1 1 1   11    6   33 o  142.400   0.6630  142.900   0.9418  141.900   0.9335 1.061000 1.326000 
1 1 1   11    6   34 o   43.670   0.4300   44.330   0.6046   43.020   0.6115 1.306000 0.8599000 
1 1 1   11    6   35 o  143.900   0.6697  144.200   0.9490  143.700   0.9451 0.5083000 1.339000 
1 1 1   11    6   36 o   18.190   0.8359   16.440   1.3000   19.940   1.0510 -3.507000 1.672000 
1 1 1   11    6   37 o   21.900   0.7984   22.970   1.0600   20.830   1.1940 2.143000 1.597000 
1 1 1   11    6   38 o   86.920   0.4471   86.850   0.6324   87.000   0.6321 -0.1441000 0.8942000 
1 1 1   11    6   39 o   23.480   0.5826   24.740   0.8354   22.230   0.8122 2.507000 1.165000 
1 1 1   11    6   40 o   65.190   0.3686   65.290   0.5521   65.090   0.4885 0.2005000 0.7372000 
1 1 1   11    6   41 o   13.480   0.9984   12.950   1.5500   14.000   1.2580 -1.052000 1.997000 
1 1 1   11    6   42 o   41.700   0.4039   42.770   0.5727   40.630   0.5698 2.140000 0.8078000 
1 1 1   11    6   43 o   16.160   0.8439   16.230   1.1930   16.090   1.1940 0.1344000 1.688000 
1 1 1   11    6   44 o   10.660   1.5880   10.910   2.6070   10.400   1.8140 0.5082000 3.176000 
1 1 1   11    6   45 f   23.070   0.7108   21.970   1.0890   24.160   0.9134 -2.188000 1.422000 
1 1 1   11    6   46 o   25.710   0.7440   26.910   1.1650   24.520   0.9250 2.397000 1.488000 
1 1 1   11    6   47 f   59.710   0.4940   59.910   0.7838   59.500   0.6015 0.4062000 0.9880000 
1 1 1   11    6   48 o   69.540   0.5605   68.970   0.7964   70.100   0.7889 -1.121000 1.121000 
1 1 1   11    6   49 o   32.830   1.0000   32.830   1.0000  ?   ?       ?      ? 
1 1 1   11    6   50 o   9.3830   2.8040   9.3830   2.8040  ?   ?       ?      ? 
1 1 1   11    6   51 o   21.720   0.8969   22.330   1.2790   21.100   1.2570 1.226000 1.794000 
1 1 1   11    6   52 o   10.290   2.4890  ?   ?    10.290   2.4890      ?      ? 
1 1 1   11    6   53 o   18.290   1.3710  ?   ?    18.290   1.3710      ?      ? 
1 1 1   11    6   54 o   18.950   1.2070   18.960   1.3210   18.940   2.0200 0.2158000E-01 2.414000 
1 1 1   11    6   55 o   7.8300   2.0150   7.2260   2.6450   8.4350   3.0410 -1.209000 4.031000 
1 1 1   11    6   56 o   8.7360   1.9930   6.6100   2.5260   10.860   3.0830 -4.252000 3.986000 
1 1 1   11    6   57 o   13.810   2.6660  ?   ?    13.810   2.6660      ?      ? 
1 1 1   11    6   58 o   6.8740   1.9440   7.3830   2.7780   6.3650   2.7200 1.019000 3.888000 
1 1 1   11    6   59 o   4.5150   2.0610  ?   ?    4.5150   2.0610      ?      ? 
1 1 1   11    6   60 o   6.4700   2.2190  ?   ?    6.4700   2.2190      ?      ? 
1 1 1   11    7    0 f   50.440   0.4602   50.440   0.4602   50.440   0.4602 0.000000 0.000000 
1 1 1   11    7    1 o  124.000   0.5725  124.900   0.8154  123.000   0.8038 1.832000 1.145000 
1 1 1   11    7    2 o  193.800   0.8739  193.200   1.2330  194.300   1.2390 -1.077000 1.748000 
1 1 1   11    7    3 o   61.670   0.3905   61.020   0.5475   62.320   0.5571 -1.303000 0.7811000 
1 1 1   11    7    4 o   77.500   0.3891   77.540   0.5515   77.460   0.5489 0.8132000E-01 0.7781000 
1 1 1   11    7    5 o   69.180   0.3590   69.570   0.5069   68.790   0.5086 0.7768000 0.7181000 
1 1 1   11    7    6 o  159.300   0.7242  159.300   1.0240  159.400   1.0240 -0.1307000 1.448000 
1 1 1   11    7    7 o   49.990   0.3186   50.030   0.4540   49.940   0.4470 0.8846000E-01 0.6372000 
1 1 1   11    7    8 o   75.800   0.3845   76.270   0.5468   75.330   0.5407 0.9421000 0.7690000 
1 1 1   11    7    9 o   46.390   0.3202   45.890   0.4523   46.890   0.4535 -1.002000 0.6405000 
1 1 1   11    7   10 o  101.000   0.5180  102.500   0.7913   99.570   0.6688 2.945000 1.036000 
1 1 1   11    7   11 o   52.740   0.3241   52.390   0.4576   53.090   0.4592 -0.6996000 0.6482000 
1 1 1   11    7   12 o  142.200   0.6506  141.900   0.9184  142.500   0.9218 -0.6536000 1.301000 
1 1 1   11    7   13 o   92.310   0.4448   92.240   0.6297   92.380   0.6285 -0.1385000 0.8897000 
1 1 1   11    7   14 o   38.860   0.3360   38.500   0.4833   39.230   0.4669 -0.7310000 0.6720000 
1 1 1   11    7   15 o  101.200   0.4812  101.000   0.6799  101.500   0.6813 -0.4960000 0.9625000 
1 1 1   11    7   16 o  222.500   1.0020  222.200   1.4160  222.900   1.4200 -0.7222000 2.005000 
1 1 1   11    7   17 o  127.800   0.5917  128.000   0.8393  127.500   0.8343 0.4769000 1.183000 
1 1 1   11    7   18 o  177.800   0.8066  176.900   1.1360  178.600   1.1450 -1.656000 1.613000 
1 1 1   11    7   19 o  129.400   0.5991  128.200   0.8410  130.600   0.8536 -2.353000 1.198000 
1 1 1   11    7   20 o   77.910   0.4005   78.000   0.5718   77.820   0.5608 0.1743000 0.8010000 
1 1 1   11    7   21 o  128.100   0.5935  128.300   0.8427  127.800   0.8358 0.4630000 1.187000 
1 1 1   11    7   22 o   51.020   0.3504   51.850   0.5063   50.180   0.4846 1.666000 0.7008000 
1 1 1   11    7   23 f   92.780   0.4535   92.150   0.6410   93.410   0.6417 -1.258000 0.9070000 
1 1 1   11    7   24 o   62.910   0.3700   63.230   0.5314   62.590   0.5148 0.6363000 0.7399000 
1 1 1   11    7   25 o   33.940   0.4818   34.940   0.7406   32.940   0.6163 1.997000 0.9635000 
1 1 1   11    7   26 o  131.400   0.6615  130.700   0.9971  132.200   0.8697 -1.424000 1.323000 
1 1 1   11    7   27 o   96.760   0.5191   95.780   0.7819   97.730   0.6831 -1.951000 1.038000 
1 1 1   11    7   28 o  141.700   0.7099  140.700   1.0680  142.700   0.9353 -2.017000 1.420000 
1 1 1   11    7   29 o   69.820   0.4117   69.870   0.5863   69.770   0.5782 0.9961000E-01 0.8235000 
1 1 1   11    7   30 f   50.470   0.4460   51.600   0.6768   49.340   0.5810 2.261000 0.8920000 
1 1 1   11    7   31 o  149.500   0.6919  150.200   0.9839  148.700   0.9730 1.521000 1.384000 
1 1 1   11    7   32 o   25.580   0.6327   25.320   0.9170   25.840   0.8719 -0.5195000 1.265000 
1 1 1   11    7   33 o  113.100   0.5453  113.500   0.7742  112.800   0.7682 0.6983000 1.091000 
1 1 1   11    7   34 o   53.050   0.4059   52.150   0.5755   53.950   0.5724 -1.806000 0.8117000 
1 1 1   11    7   35 o  124.200   0.5886  124.500   0.8351  123.900   0.8298 0.6791000 1.177000 
1 1 1   11    7   36 o   50.600   0.3789   50.730   0.5663   50.470   0.5036 0.2600000 0.7578000 
1 1 1   11    7   37 o   11.110   1.3310   11.360   1.9320   10.870   1.8310 0.4888000 2.662000 
1 1 1   11    7   38 o   47.430   0.3825   47.450   0.5734   47.420   0.5065 0.2842000E-01 0.7651000 
1 1 1   11    7   39 o   50.490   0.3713   50.520   0.5561   50.470   0.4920 0.4968000E-01 0.7425000 
1 1 1   11    7   40 o   52.780   0.3870   52.740   0.5522   52.830   0.5423 -0.9517000E-01 0.7740000 
1 1 1   11    7   41 o   68.710   0.3986   68.370   0.5671   69.050   0.5602 -0.6862000 0.7971000 
1 1 1   11    7   42 o   42.980   0.4053   44.080   0.5775   41.890   0.5689 2.182000 0.8106000 
1 1 1   11    7   43 o   16.050   1.0400   18.710   1.0910   13.390   1.7710 5.323000 2.080000 
1 1 1   11    7   44 o   6.2800   1.6720   5.8980   2.3910   6.6630   2.3360 -0.7656000 3.343000 
1 1 1   11    7   45 o   72.770   0.4398   72.940   0.6682   72.590   0.5722 0.3520000 0.8797000 
1 1 1   11    7   46 o   13.670   1.1990   14.880   1.5940   12.460   1.7910 2.424000 2.398000 
1 1 1   11    7   47 o   46.500   0.4514   46.880   0.6449   46.120   0.6319 0.7559000 0.9029000 
1 1 1   11    7   48 o   35.130   0.5797   35.310   0.9301   34.950   0.6923 0.3607000 1.159000 
1 1 1   11    7   49 o   46.010   0.5797   46.280   0.8383   45.740   0.8008 0.5381000 1.159000 
1 1 1   11    7   50 o   20.390   1.5170   20.390   1.5170  ?   ?       ?      ? 
1 1 1   11    7   51 o   10.690   1.7620   10.030   2.6490   11.350   2.3230 -1.320000 3.523000 
1 1 1   11    7   52 o   3.9080   1.9190  ?   ?    3.9080   1.9190      ?      ? 
1 1 1   11    7   53 o   18.720   1.1500   19.210   1.7170   18.240   1.5320 0.9727000 2.300000 
1 1 1   11    7   54 o   19.580   0.9173   19.630   1.3410   19.530   1.2520 0.9907000E-01 1.835000 
1 1 1   11    7   55 o   6.4840   1.9190   4.9860   2.2600   7.9830   3.1010 -2.997000 3.837000 
1 1 1   11    7   56 o   16.270   1.3080   18.170   1.3210   14.360   2.2590 3.809000 2.617000 
1 1 1   11    7   57 o   11.550   3.2620  ?   ?    11.550   3.2620      ?      ? 
1 1 1   11    7   58 o   8.9120   2.1310   9.3680   2.9700   8.4550   3.0560 0.9131000 4.262000 
1 1 1   11    7   59 o   7.4010   2.8840  ?   ?    7.4010   2.8840      ?      ? 
1 1 1   11    7   60 o   9.6210   1.9060   8.8100   2.6090   10.430   2.7790 -1.620000 3.812000 
1 1 1   11    7   61 o   3.5610   1.7180  ?   ?    3.5610   1.7180      ?      ? 
1 1 1   11    8    0 o  196.000   1.2510  196.000   1.2510  196.000   1.2510 0.000000 0.000000 
1 1 1   11    8    1 o   80.660   0.4023   80.960   0.5697   80.350   0.5682 0.6025000 0.8046000 
1 1 1   11    8    2 o   88.700   0.4311   88.440   0.6075   88.970   0.6117 -0.5294000 0.8621000 
1 1 1   11    8    3 o   26.330   0.4070   25.790   0.5940   26.870   0.5565 -1.083000 0.8139000 
1 1 1   11    8    4 o  128.700   0.5926  128.300   0.8355  129.100   0.8407 -0.8585000 1.185000 
1 1 1   11    8    5 o   50.730   0.3798   51.050   0.5383   50.400   0.5358 0.6468000 0.7595000 
1 1 1   11    8    6 o  132.500   0.6097  133.700   0.8695  131.400   0.8549 2.278000 1.219000 
1 1 1   11    8    7 o   58.410   0.3335   58.560   0.4761   58.260   0.4671 0.2977000 0.6670000 
1 1 1   11    8    8 o   94.540   0.4542   95.270   0.6478   93.810   0.6368 1.462000 0.9084000 
1 1 1   11    8    9 o   41.750   0.3247   41.420   0.4614   42.080   0.4569 -0.6634000 0.6493000 
1 1 1   11    8   10 o  170.200   0.7722  171.200   1.0980  169.300   1.0860 1.909000 1.544000 
1 1 1   11    8   11 o   98.870   0.4724   98.720   0.6683   99.020   0.6678 -0.3090000 0.9448000 
1 1 1   11    8   12 o  141.800   0.6496  142.000   0.9202  141.500   0.9171 0.4794000 1.299000 
1 1 1   11    8   13 o   93.090   0.4865   92.620   0.7356   93.560   0.6369 -0.9463000 0.9730000 
1 1 1   11    8   14 o   73.900   0.4129   72.650   0.6196   75.150   0.5461 -2.501000 0.8259000 
1 1 1   11    8   15 o  115.300   0.5824  116.200   0.8865  114.300   0.7556 1.844000 1.165000 
1 1 1   11    8   16 o  133.100   0.6142  132.900   0.8688  133.300   0.8683 -0.4207000 1.228000 
1 1 1   11    8   17 o  223.800   1.0080  224.500   1.4300  223.200   1.4220 1.273000 2.017000 
1 1 1   11    8   18 o   94.210   0.4588   93.600   0.6464   94.820   0.6514 -1.219000 0.9177000 
1 1 1   11    8   19 f  216.800   0.9783  216.600   1.3820  217.000   1.3850 -0.4331000 1.957000 
1 1 1   11    8   20 o   68.840   0.4364   68.960   0.6229   68.730   0.6113 0.2362000 0.8728000 
1 1 1   11    8   21 o  143.200   0.6583  141.900   0.9239  144.500   0.9380 -2.594000 1.317000 
1 1 1   11    8   22 o  126.500   0.6343  125.400   0.9537  127.500   0.8364 -2.096000 1.269000 
1 1 1   11    8   23 o   80.360   0.4480   81.610   0.6860   79.100   0.5763 2.506000 0.8959000 
1 1 1   11    8   24 o   44.620   0.4146   44.760   0.6296   44.490   0.5397 0.2694000 0.8292000 
1 1 1   11    8   25 o   96.770   0.4747   96.770   0.6706   96.760   0.6719 0.1147000E-01 0.9493000 
1 1 1   11    8   26 o  128.100   0.5985  127.800   0.8445  128.300   0.8482 -0.4424000 1.197000 
1 1 1   11    8   27 o   90.860   0.4998   88.790   0.6411   92.920   0.7670 -4.134000 0.9996000 
1 1 1   11    8   28 o  104.000   0.5088  104.200   0.7208  103.900   0.7184 0.2747000 1.018000 
1 1 1   11    8   29 o  110.300   0.5347  110.800   0.7584  109.900   0.7539 0.9825000 1.069000 
1 1 1   11    8   30 o  138.500   0.6460  138.200   0.9119  138.700   0.9152 -0.4911000 1.292000 
1 1 1   11    8   31 o  111.500   0.5375  111.400   0.7596  111.600   0.7606 -0.1373000 1.075000 
1 1 1   11    8   32 o   73.620   0.4217   74.020   0.5979   73.230   0.5947 0.7874000 0.8433000 
1 1 1   11    8   33 o   41.550   0.4489   41.400   0.6394   41.690   0.6303 -0.2906000 0.8979000 
1 1 1   11    8   34 o   45.030   0.4111   45.420   0.6147   44.640   0.5461 0.7802000 0.8223000 
1 1 1   11    8   35 o   76.110   0.4019   75.870   0.5967   76.350   0.5387 -0.4860000 0.8039000 
1 1 1   11    8   36 o   25.160   0.6136   25.160   0.9086   25.150   0.8249 0.5331000E-02 1.227000 
1 1 1   11    8   37 o   40.910   0.4359   40.630   0.6214   41.190   0.6115 -0.5624000 0.8718000 
1 1 1   11    8   38 o   49.040   0.4026   48.470   0.5746   49.610   0.5640 -1.144000 0.8051000 
1 1 1   11    8   39 o   10.560   1.4420   10.230   2.1350   10.900   1.9400 -0.6739000 2.885000 
1 1 1   11    8   40 o   68.490   0.4034   68.240   0.5697   68.740   0.5712 -0.4983000 0.8067000 
1 1 1   11    8   41 o   58.610   0.3911   59.150   0.5541   58.070   0.5522 1.083000 0.7822000 
1 1 1   11    8   42 o   45.570   0.5056   45.980   0.5691   45.160   0.8358 0.8137000 1.011000 
1 1 1   11    8   43 o   14.040   1.1800   14.380   1.6600   13.700   1.6770 0.6802000 2.359000 
1 1 1   11    8   44 o   15.120   0.9626   15.250   1.3510   14.980   1.3720 0.2717000 1.925000 
1 1 1   11    8   45 o   81.960   0.4364   81.670   0.6182   82.250   0.6162 -0.5847000 0.8729000 
1 1 1   11    8   46 o   28.850   0.5802   29.410   0.8893   28.290   0.7454 1.119000 1.160000 
1 1 1   11    8   47 o   57.400   0.4513   57.020   0.6374   57.790   0.6390 -0.7701000 0.9025000 
1 1 1   11    8   48 o   32.690   0.5678   33.060   0.8006   32.320   0.8055 0.7349000 1.136000 
1 1 1   11    8   49 o   5.1970   1.6500   4.6590   2.1580   5.7340   2.4960 -1.075000 3.299000 
1 1 1   11    8   50 o   13.190   1.5080   11.430   2.6560   14.950   1.4310 -3.512000 3.017000 
1 1 1   11    8   51 o   37.080   0.6273   36.790   0.9143   37.370   0.8591 -0.5858000 1.255000 
1 1 1   11    8   52 o   19.880   1.4570  ?   ?    19.880   1.4570      ?      ? 
1 1 1   11    8   53 o   10.630   1.8550   10.490   2.6550   10.770   2.5930 -0.2843000 3.711000 
1 1 1   11    8   54 o   25.560   0.7711   25.950   1.0910   25.160   1.0900 0.7940000 1.542000 
1 1 1   11    8   56 o   22.070   1.1010   22.070   1.1010  ?   ?       ?      ? 
1 1 1   11    8   57 o   11.730   3.4460  ?   ?    11.730   3.4460      ?      ? 
1 1 1   11    8   58 o   11.380   1.7940   12.340   1.7430   10.410   3.1370 1.933000 3.589000 
1 1 1   11    8   59 o   14.180   1.7450   11.580   2.7540   16.780   2.1450 -5.196000 3.491000 
1 1 1   11    8   60 o   7.6140   1.8070   5.6610   2.4900   9.5660   2.6180 -3.906000 3.613000 
1 1 1   11    8   61 o   6.1020   1.8300   5.9370   2.5290   6.2670   2.6460 -0.3296000 3.660000 
1 1 1   11    8   62 o   6.1810   2.2960  ?   ?    6.1810   2.2960      ?      ? 
1 1 1   11    9    0 o   79.740   0.6566   79.740   0.6566   79.740   0.6566 0.000000 0.000000 
1 1 1   11    9    1 o   85.240   0.4198   84.950   0.5916   85.520   0.5956 -0.5771000 0.8395000 
1 1 1   11    9    2 o  147.200   0.6380  146.700   0.8481  147.700   0.9535 -0.9591000 1.276000 
1 1 1   11    9    3 o   64.230   0.3322   64.640   0.4463   63.830   0.4922 0.8105000 0.6644000 
1 1 1   11    9    4 o   82.830   0.4260   82.800   0.5209   82.870   0.6741 -0.6731000E-01 0.8520000 
1 1 1   11    9    5 o   50.230   0.3071   50.950   0.4128   49.520   0.4549 1.429000 0.6143000 
1 1 1   11    9    6 o   59.800   0.3243   59.460   0.4333   60.140   0.4826 -0.6759000 0.6486000 
1 1 1   11    9    7 o   94.730   0.4568   95.540   0.6512   93.930   0.6407 1.606000 0.9136000 
1 1 1   11    9    8 o  113.100   0.5022  112.800   0.6680  113.400   0.7501 -0.5750000 1.004000 
1 1 1   11    9    9 o   85.920   0.4018   86.220   0.5366   85.610   0.5983 0.6071000 0.8037000 
1 1 1   11    9   10 o  203.300   0.8703  203.700   1.1630  203.000   1.2950 0.6659000 1.741000 
1 1 1   11    9   11 o   54.260   0.3217   54.020   0.4323   54.500   0.4765 -0.4771000 0.6434000 
1 1 1   11    9   12 o   81.540   0.4415   81.530   0.5789   81.560   0.6666 -0.3098000E-01 0.8829000 
1 1 1   11    9   13 o   89.640   0.4385   90.310   0.6253   88.980   0.6151 1.335000 0.8771000 
1 1 1   11    9   14 o  174.700   0.7927  174.200   1.1180  175.100   1.1240 -0.9593000 1.585000 
1 1 1   11    9   15 o  192.300   0.8701  192.900   1.2350  191.600   1.2260 1.315000 1.740000 
1 1 1   11    9   16 o  106.300   0.5043  106.100   0.7134  106.400   0.7130 -0.2754000 1.009000 
1 1 1   11    9   17 o   36.080   0.3847   35.960   0.5503   36.200   0.5377 -0.2368000 0.7694000 
1 1 1   11    9   18 o  118.400   0.5545  117.900   0.7825  118.800   0.7859 -0.8185000 1.109000 
1 1 1   11    9   19 o  285.300   1.3830  285.900   2.0950  284.600   1.8070 1.300000 2.767000 
1 1 1   11    9   20 o   61.020   0.3920   60.990   0.5924   61.050   0.5134 -0.6672000E-01 0.7839000 
1 1 1   11    9   21 o  252.000   1.2240  250.900   1.8420  253.200   1.6110 -2.314000 2.447000 
1 1 1   11    9   22 o  124.400   0.5804  124.100   0.8192  124.700   0.8223 -0.6504000 1.161000 
1 1 1   11    9   23 o   52.100   0.3641   51.610   0.5106   52.590   0.5190 -0.9820000 0.7281000 
1 1 1   11    9   24 o   41.610   0.4003   42.210   0.5726   41.010   0.5597 1.195000 0.8007000 
1 1 1   11    9   25 o  158.600   0.7268  157.600   1.0220  159.600   1.0340 -2.082000 1.454000 
1 1 1   11    9   26 f   41.630   0.4270   41.460   0.6027   41.800   0.6049 -0.3413000 0.8539000 
1 1 1   11    9   27 o   86.290   0.4476   86.780   0.6337   85.790   0.6324 0.9812000 0.8952000 
1 1 1   11    9   28 o   76.850   0.4283   77.440   0.6089   76.270   0.6024 1.176000 0.8565000 
1 1 1   11    9   29 o  144.800   0.6725  144.200   0.9469  145.400   0.9553 -1.146000 1.345000 
1 1 1   11    9   30 f  124.800   0.5917  125.300   0.8383  124.300   0.8352 1.006000 1.183000 
1 1 1   11    9   31 o   87.630   0.4332   87.930   0.6496   87.330   0.5734 0.5944000 0.8664000 
1 1 1   11    9   32 o   6.9180   1.7470   7.5080   2.5670   6.3280   2.3690 1.180000 3.493000 
1 1 1   11    9   33 o   95.060   0.4565   94.450   0.6775   95.670   0.6119 -1.219000 0.9130000 
1 1 1   11    9   34 o   97.850   0.4663   98.220   0.6952   97.490   0.6217 0.7255000 0.9326000 
1 1 1   11    9   35 o   83.020   0.4435   83.190   0.6283   82.850   0.6260 0.3421000 0.8869000 
1 1 1   11    9   36 o   81.020   0.4359   80.280   0.6129   81.760   0.6199 -1.476000 0.8717000 
1 1 1   11    9   37 f   38.260   0.4645   38.260   0.6613   38.250   0.6525 0.3845000E-02 0.9290000 
1 1 1   11    9   38 o   98.840   0.4918   98.570   0.6947   99.100   0.6965 -0.5258000 0.9837000 
1 1 1   11    9   39 o   12.800   1.2060   12.610   1.7370   12.990   1.6720 -0.3882000 2.411000 
1 1 1   11    9   40 o   31.090   0.5217   30.680   0.7454   31.500   0.7301 -0.8216000 1.043000 
1 1 1   11    9   41 o   7.6280   1.7110   8.2460   2.4140   7.0100   2.4250 1.236000 3.422000 
1 1 1   11    9   42 o   50.360   0.4014   51.010   0.5663   49.700   0.5689 1.304000 0.8027000 
1 1 1   11    9   43 o   17.520   0.8751   17.150   1.2620   17.880   1.2130 -0.7229000 1.750000 
1 1 1   11    9   44 o   6.0690   1.6700   6.2660   2.3940   5.8720   2.3280 0.3941000 3.340000 
1 1 1   11    9   45 o   32.060   0.4986   32.120   0.7093   32.000   0.7010 0.1247000 0.9972000 
1 1 1   11    9   46 o   12.910   1.2130   14.510   1.4530   11.310   1.9430 3.197000 2.426000 
1 1 1   11    9   47 o   62.910   0.4340   63.210   0.6604   62.610   0.5632 0.6002000 0.8679000 
1 1 1   11    9   48 o   12.980   1.4340   15.090   1.6680   10.880   2.3320 4.210000 2.867000 
1 1 1   11    9   49 o   35.040   0.6011   35.120   0.7764   34.950   0.9180 0.1722000 1.202000 
1 1 1   11    9   50 o   21.200   0.8012   20.490   1.2070   21.910   1.0540 -1.413000 1.602000 
1 1 1   11    9   51 o   32.550   0.5517   33.480   0.7810   31.620   0.7794 1.859000 1.103000 
1 1 1   11    9   52 o   32.150   1.0310  ?   ?    32.150   1.0310      ?      ? 
1 1 1   11    9   53 o   28.440   0.7661   27.630   1.1250   29.260   1.0400 -1.637000 1.532000 
1 1 1   11    9   54 o   29.380   0.7098   28.450   1.0380   30.300   0.9679 -1.854000 1.420000 
1 1 1   11    9   55 o   15.690   1.7060  ?   ?    15.690   1.7060      ?      ? 
1 1 1   11    9   56 o   17.200   1.0770   17.650   1.5040   16.760   1.5410 0.8944000 2.153000 
1 1 1   11    9   58 o   9.1930   2.0330   9.1930   2.4240   9.1930   3.2650 0.3357000E-03 4.067000 
1 1 1   11    9   59 o   11.130   3.3330  ?   ?    11.130   3.3330      ?      ? 
1 1 1   11    9   60 o   21.040   1.3590   27.220   1.1630   14.850   2.4560 12.37000 2.717000 
1 1 1   11    9   61 o   9.5710   1.8000   8.1640   2.6500   10.980   2.4360 -2.815000 3.599000 
1 1 1   11    9   62 o   8.0490   1.9620   6.6620   2.7000   9.4350   2.8480 -2.773000 3.925000 
1 1 1   11    9   63 o   5.6430   2.4480  ?   ?    5.6430   2.4480      ?      ? 
1 1 1   11   10    0 o   31.070   0.5284   31.070   0.5284   31.070   0.5284 0.000000 0.000000 
1 1 1   11   10    1 o   39.400   0.3450   38.770   0.4910   40.020   0.4848 -1.254000 0.6900000 
1 1 1   11   10    2 o   87.730   0.4312   88.110   0.6114   87.360   0.6082 0.7535000 0.8623000 
1 1 1   11   10    3 o   22.210   0.4785   22.430   0.6719   21.980   0.6815 0.4554000 0.9571000 
1 1 1   11   10    4 o   62.830   0.3522   63.660   0.5013   62.000   0.4948 1.657000 0.7044000 
1 1 1   11   10    5 o   63.190   0.3571   63.220   0.5071   63.160   0.5028 0.5892000E-01 0.7141000 
1 1 1   11   10    6 o   21.190   0.5070   20.920   0.7141   21.460   0.7200 -0.5342000 1.014000 
1 1 1   11   10    7 o   80.190   0.4400   79.850   0.5735   80.520   0.6675 -0.6733000 0.8800000 
1 1 1   11   10    8 o  166.800   0.8194  166.600   1.0710  167.000   1.2400 -0.4425000 1.639000 
1 1 1   11   10    9 o   80.510   0.4406   81.250   0.5816   79.780   0.6620 1.467000 0.8812000 
1 1 1   11   10   10 o  165.400   0.7526  165.100   1.0630  165.700   1.0660 -0.6290000 1.505000 
1 1 1   11   10   11 o  114.700   0.5384  115.200   0.7648  114.300   0.7581 0.8704000 1.077000 
1 1 1   11   10   12 o  214.500   0.9672  214.200   1.3670  214.700   1.3680 -0.4706000 1.934000 
1 1 1   11   10   13 o   93.880   0.4570   94.600   0.6520   93.170   0.6405 1.435000 0.9140000 
1 1 1   11   10   14 f  182.800   0.8287  183.600   1.1780  182.000   1.1660 1.628000 1.657000 
1 1 1   11   10   15 o  222.400   1.0020  222.800   1.4210  222.000   1.4150 0.7775000 2.005000 
1 1 1   11   10   16 o  197.600   0.9658  197.600   1.4600  197.600   1.2640 0.2312000E-01 1.932000 
1 1 1   11   10   17 f   33.500   0.4431   33.360   0.6806   33.640   0.5677 -0.2803000 0.8862000 
1 1 1   11   10   18 o  176.300   0.8017  176.300   1.1330  176.300   1.1340 -0.2965000E-01 1.603000 
1 1 1   11   10   19 o  359.700   1.5290  359.100   2.0350  360.300   2.2830 -1.174000 3.058000 
1 1 1   11   10   20 o   49.590   0.3600   49.140   0.5134   50.040   0.5048 -0.8934000 0.7200000 
1 1 1   11   10   21 o  151.800   0.6961  151.400   0.9818  152.200   0.9871 -0.8236000 1.392000 
1 1 1   11   10   22 o   90.090   0.4489   89.730   0.6333   90.460   0.6365 -0.7243000 0.8979000 
1 1 1   11   10   23 o  104.100   0.5022  105.100   0.7158  103.200   0.7047 1.865000 1.004000 
1 1 1   11   10   24 o   36.220   0.4449   35.320   0.6378   37.130   0.6203 -1.813000 0.8897000 
1 1 1   11   10   25 o  184.800   0.8404  183.300   1.1790  186.400   1.1980 -3.031000 1.681000 
1 1 1   11   10   26 o   96.690   0.4799   96.640   0.6768   96.730   0.6804 -0.8490000E-01 0.9597000 
1 1 1   11   10   27 o   80.170   0.4100   79.660   0.6094   80.690   0.5486 -1.033000 0.8199000 
1 1 1   11   10   28 o   97.830   0.4641   97.680   0.6891   97.970   0.6219 -0.2940000 0.9282000 
1 1 1   11   10   29 o   42.350   0.4273   42.980   0.6323   41.720   0.5751 1.261000 0.8547000 
1 1 1   11   10   30 o   47.810   0.4425   47.370   0.6976   48.260   0.5446 -0.8978000 0.8850000 
1 1 1   11   10   31 o   43.480   0.4413   43.540   0.6259   43.420   0.6223 0.1199000 0.8826000 
1 1 1   11   10   32 o   36.910   0.5005   37.160   0.7029   36.650   0.7128 0.5093000 1.001000 
1 1 1   11   10   33 o  114.100   0.5509  114.400   0.7810  113.900   0.7772 0.4715000 1.102000 
1 1 1   11   10   34 o  150.800   0.6993  150.700   0.9887  150.900   0.9891 -0.2672000 1.399000 
1 1 1   11   10   35 o   64.090   0.4086   63.950   0.5796   64.230   0.5761 -0.2838000 0.8172000 
1 1 1   11   10   36 o   79.600   0.4375   79.980   0.6204   79.210   0.6170 0.7662000 0.8750000 
1 1 1   11   10   37 o   56.740   0.4023   56.900   0.5672   56.580   0.5706 0.3192000 0.8046000 
1 1 1   11   10   38 o   19.200   0.8070   19.200   1.1440   19.210   1.1380 -0.4379000E-02 1.614000 
1 1 1   11   10   39 o   44.160   0.4254   43.470   0.6100   44.850   0.5931 -1.379000 0.8508000 
1 1 1   11   10   40 o   17.960   1.0950   19.340   1.1330   16.590   1.8740 2.752000 2.189000 
1 1 1   11   10   41 o   7.9790   1.6000   10.410   2.1990   5.5520   2.3230 4.854000 3.199000 
1 1 1   11   10   42 o   49.370   0.4466   49.410   0.5871   49.320   0.6731 0.8797000E-01 0.8931000 
1 1 1   11   10   43 o   60.500   0.4021   60.720   0.5696   60.280   0.5678 0.4365000 0.8042000 
1 1 1   11   10   44 o   31.750   0.5246   30.980   0.7646   32.530   0.7186 -1.547000 1.049000 
1 1 1   11   10   45 o   17.250   0.9095   15.980   1.3730   18.520   1.1930 -2.534000 1.819000 
1 1 1   11   10   46 o   34.940   0.4910   35.370   0.6961   34.500   0.6928 0.8752000 0.9821000 
1 1 1   11   10   47 o   34.750   0.5465   34.730   0.8362   34.760   0.7040 -0.3276000E-01 1.093000 
1 1 1   11   10   48 o   29.610   0.6290   30.290   0.8589   28.930   0.9191 1.352000 1.258000 
1 1 1   11   10   49 f   17.310   1.0670   19.080   1.3450   15.550   1.6560 3.536000 2.133000 
1 1 1   11   10   50 o   20.430   0.8724   20.580   1.2370   20.280   1.2310 0.3053000 1.745000 
1 1 1   11   10   51 o   41.640   0.4938   41.330   0.7047   41.940   0.6918 -0.6071000 0.9876000 
1 1 1   11   10   52 o   17.720   1.0060   18.410   1.3890   17.040   1.4560 1.367000 2.013000 
1 1 1   11   10   53 o   16.180   1.1640   15.210   1.9730   17.150   1.2340 -1.943000 2.327000 
1 1 1   11   10   54 o   15.400   1.2570   15.680   1.7170   15.120   1.8350 0.5524000 2.513000 
1 1 1   11   10   55 o   13.490   1.5400   13.250   2.2300   13.730   2.1230 -0.4797000 3.079000 
1 1 1   11   10   56 o   22.770   0.7978   23.450   1.0950   22.100   1.1610 1.352000 1.596000 
1 1 1   11   10   58 o  10.0000   1.7490   9.0950   2.6230   10.910   2.3160 -1.813000 3.499000 
1 1 1   11   10   59 o   6.5460   1.7800   6.6060   2.5540   6.4860   2.4810 0.1192000 3.560000 
1 1 1   11   10   60 o   25.130   1.7160  ?   ?    25.130   1.7160      ?      ? 
1 1 1   11   10   61 o   8.3120   2.1540   6.1840   2.7980   10.440   3.2760 -4.257000 4.308000 
1 1 1   11   10   62 o   6.1820   1.8720   7.6100   2.9570   4.7540   2.2950 2.856000 3.743000 
1 1 1   11   10   63 o   7.6490   2.0240   7.8730   2.8670   7.4250   2.8570 0.4473000 4.047000 
1 1 1   11   11    0 f  169.600   1.5420  169.600   1.5420  169.600   1.5420 0.000000 0.000000 
1 1 1   11   11    1 o   49.910   0.4960   49.910   0.4960   49.910   0.4960 0.000000 0.000000 
1 1 1   11   11    2 o   96.220   0.6614   96.220   0.6614   96.220   0.6614 0.000000 0.000000 
1 1 1   11   11    3 o   14.760   1.0950   14.760   1.0950   14.760   1.0950 0.000000 0.000000 
1 1 1   11   11    4 o   29.400   0.6011   29.400   0.6011   29.400   0.6011 0.000000 0.000000 
1 1 1   11   11    5 o   37.750   0.4988   37.750   0.4988   37.750   0.4988 0.000000 0.000000 
1 1 1   11   11    6 o   71.110   0.5400   71.110   0.5400   71.110   0.5400 0.000000 0.000000 
1 1 1   11   11    7 o  110.100   0.7348  110.100   0.7348  110.100   0.7348 0.000000 0.000000 
1 1 1   11   11    8 o  118.700   0.7854  118.700   0.7854  118.700   0.7854 0.000000 0.000000 
1 1 1   11   11    9 o   97.760   0.6687   97.760   0.6687   97.760   0.6687 0.000000 0.000000 
1 1 1   11   11   10 o  177.600   1.1400  177.600   1.1400  177.600   1.1400 0.000000 0.000000 
1 1 1   11   11   11 o  125.900   0.8279  125.900   0.8279  125.900   0.8279 0.000000 0.000000 
1 1 1   11   11   12 o  102.800   0.8049  102.800   0.8049  102.800   0.8049 0.000000 0.000000 
1 1 1   11   11   13 o   41.420   0.6090   41.420   0.6090   41.420   0.6090 0.000000 0.000000 
1 1 1   11   11   14 o   4.8660   2.1200   4.8660   2.1200   4.8660   2.1200 0.000000 0.000000 
1 1 1   11   11   15 o   90.840   0.6347   90.840   0.6347   90.840   0.6347 0.000000 0.000000 
1 1 1   11   11   16 o  137.200   0.8974  137.200   0.8974  137.200   0.8974 0.000000 0.000000 
1 1 1   11   11   17 o   12.370   1.4970   12.370   1.4970   12.370   1.4970 0.000000 0.000000 
1 1 1   11   11   18 o  160.600   1.0390  160.600   1.0390  160.600   1.0390 0.000000 0.000000 
1 1 1   11   11   19 o  154.800   1.0040  154.800   1.0040  154.800   1.0040 0.000000 0.000000 
1 1 1   11   11   20 o   43.150   0.5357   43.150   0.5357   43.150   0.5357 0.000000 0.000000 
1 1 1   11   11   21 o   88.680   0.6289   88.680   0.6289   88.680   0.6289 0.000000 0.000000 
1 1 1   11   11   22 o  114.800   0.8917  114.800   0.8917  114.800   0.8917 0.000000 0.000000 
1 1 1   11   11   23 o   31.080   1.0740   31.080   1.0740   31.080   1.0740 0.000000 0.000000 
1 1 1   11   11   24 o   26.020   0.9117   26.020   0.9117   26.020   0.9117 0.000000 0.000000 
1 1 1   11   11   25 o  262.500   1.4950  262.500   1.4950  262.500   1.4950 0.000000 0.000000 
1 1 1   11   11   26 o   79.220   0.5458   79.220   0.5458   79.220   0.5458 0.000000 0.000000 
1 1 1   11   11   27 o   22.370   1.0480   22.370   1.0480   22.370   1.0480 0.000000 0.000000 
1 1 1   11   11   28 o   68.350   0.5855   68.350   0.5855   68.350   0.5855 0.000000 0.000000 
1 1 1   11   11   29 f   57.070   0.8139   57.070   0.8139   57.070   0.8139 0.000000 0.000000 
1 1 1   11   11   30 o   22.050   1.0470   22.050   1.0470   22.050   1.0470 0.000000 0.000000 
1 1 1   11   11   31 o  139.500   0.9215  139.500   0.9215  139.500   0.9215 0.000000 0.000000 
1 1 1   11   11   32 o   79.070   0.6230   79.070   0.6230   79.070   0.6230 0.000000 0.000000 
1 1 1   11   11   33 o   63.930   0.5838   63.930   0.5838   63.930   0.5838 0.000000 0.000000 
1 1 1   11   11   34 o   58.810   0.5735   58.810   0.5735   58.810   0.5735 0.000000 0.000000 
1 1 1   11   11   35 o   12.380   2.7590   12.380   2.7590   12.380   2.7590 0.000000 0.000000 
1 1 1   11   11   36 o   39.000   0.7614   39.000   0.7614   39.000   0.7614 0.000000 0.000000 
1 1 1   11   11   37 o   35.220   0.7028   35.220   0.7028   35.220   0.7028 0.000000 0.000000 
1 1 1   11   11   38 o   50.700   0.5853   50.700   0.5853   50.700   0.5853 0.000000 0.000000 
1 1 1   11   11   39 o   58.090   0.5746   58.090   0.5746   58.090   0.5746 0.000000 0.000000 
1 1 1   11   11   40 o   3.8160   1.8500   3.8160   1.8500   3.8160   1.8500 0.000000 0.000000 
1 1 1   11   11   41 o   80.240   0.6161   80.240   0.6161   80.240   0.6161 0.000000 0.000000 
1 1 1   11   11   42 o   68.850   0.6832   68.850   0.6832   68.850   0.6832 0.000000 0.000000 
1 1 1   11   11   43 o   40.110   0.6614   40.110   0.6614   40.110   0.6614 0.000000 0.000000 
1 1 1   11   11   44 o   27.390   0.8687   27.390   0.8687   27.390   0.8687 0.000000 0.000000 
1 1 1   11   11   45 o   6.7480   2.5080   6.7480   2.5080   6.7480   2.5080 0.000000 0.000000 
1 1 1   11   11   46 o   56.260   0.5884   56.260   0.5884   56.260   0.5884 0.000000 0.000000 
1 1 1   11   11   47 o   52.100   0.5874   52.100   0.5874   52.100   0.5874 0.000000 0.000000 
1 1 1   11   11   48 o   19.930   1.3560   19.930   1.3560   19.930   1.3560 0.000000 0.000000 
1 1 1   11   11   49 f   4.4040   2.0460   4.4040   2.0460   4.4040   2.0460 0.000000 0.000000 
1 1 1   11   11   50 o   11.700   2.1970   11.700   2.1970   11.700   2.1970 0.000000 0.000000 
1 1 1   11   11   51 o   42.380   0.8280   42.380   0.8280   42.380   0.8280 0.000000 0.000000 
1 1 1   11   11   52 o   32.380   0.8480   32.380   0.8480   32.380   0.8480 0.000000 0.000000 
1 1 1   11   11   53 o   10.890   2.1710   10.890   2.1710   10.890   2.1710 0.000000 0.000000 
1 1 1   11   11   54 o   3.7850   1.8360   3.7850   1.8360   3.7850   1.8360 0.000000 0.000000 
1 1 1   11   11   55 o   3.8620   1.9240   3.8620   1.9240   3.8620   1.9240 0.000000 0.000000 
1 1 1   11   11   58 o   22.080   1.2630   22.080   1.2630   22.080   1.2630 0.000000 0.000000 
1 1 1   11   11   60 o   3.8020   1.8700   3.8020   1.8700   3.8020   1.8700 0.000000 0.000000 
1 1 1   11   11   61 o   7.8320   3.2160   7.8320   3.2160   7.8320   3.2160 0.000000 0.000000 
1 1 1   11   11   62 o   7.8410   3.0670   7.8410   3.0670   7.8410   3.0670 0.000000 0.000000 
1 1 1   11   11   63 o   11.340   2.9540   11.340   2.9540   11.340   2.9540 0.000000 0.000000 
1 1 1   12    0    0 o  210.000   1.8900  210.000   1.8900  210.000   1.8900 0.000000 0.000000 
1 1 1   12    0    1 o   43.440   0.4502   43.440   0.4502   43.440   0.4502 0.000000 0.000000 
1 1 1   12    0    2 o  218.700   1.3900  218.700   1.3900  218.700   1.3900 0.000000 0.000000 
1 1 1   12    0    3 o   43.570   0.4301   43.570   0.4301   43.570   0.4301 0.000000 0.000000 
1 1 1   12    0    4 o  200.900   1.2800  200.900   1.2800  200.900   1.2800 0.000000 0.000000 
1 1 1   12    0    5 o   31.760   0.4705   31.760   0.4705   31.760   0.4705 0.000000 0.000000 
1 1 1   12    0    6 o  194.900   1.2420  194.900   1.2420  194.900   1.2420 0.000000 0.000000 
1 1 1   12    0    7 o   59.580   0.4704   59.580   0.4704   59.580   0.4704 0.000000 0.000000 
1 1 1   12    0    8 f  236.500   1.5020  236.500   1.5020  236.500   1.5020 0.000000 0.000000 
1 1 1   12    0    9 o   48.760   0.4442   48.760   0.4442   48.760   0.4442 0.000000 0.000000 
1 1 1   12    0   10 o   14.520   0.9327   14.520   0.9327   14.520   0.9327 0.000000 0.000000 
1 1 1   12    0   11 f   56.500   0.4584   56.500   0.4584   56.500   0.4584 0.000000 0.000000 
1 1 1   12    0   12 o  127.600   0.8318  127.600   0.8318  127.600   0.8318 0.000000 0.000000 
1 1 1   12    0   13 o  162.400   1.0430  162.400   1.0430  162.400   1.0430 0.000000 0.000000 
1 1 1   12    0   14 o   29.590   0.5351   29.590   0.5351   29.590   0.5351 0.000000 0.000000 
1 1 1   12    0   15 o  175.200   1.1220  175.200   1.1220  175.200   1.1220 0.000000 0.000000 
1 1 1   12    0   16 o  230.600   1.4660  230.600   1.4660  230.600   1.4660 0.000000 0.000000 
1 1 1   12    0   17 o   45.600   0.4555   45.600   0.4555   45.600   0.4555 0.000000 0.000000 
1 1 1   12    0   18 o   88.730   0.6124   88.730   0.6124   88.730   0.6124 0.000000 0.000000 
1 1 1   12    0   19 o  112.400   0.7442  112.400   0.7442  112.400   0.7442 0.000000 0.000000 
1 1 1   12    0   20 o   56.210   0.4753   56.210   0.4753   56.210   0.4753 0.000000 0.000000 
1 1 1   12    0   21 o   65.470   0.5049   65.470   0.5049   65.470   0.5049 0.000000 0.000000 
1 1 1   12    0   22 o   99.030   0.7719   99.030   0.7719   99.030   0.7719 0.000000 0.000000 
1 1 1   12    0   23 o  114.400   0.7571  114.400   0.7571  114.400   0.7571 0.000000 0.000000 
1 1 1   12    0   24 o   45.880   0.5065   45.880   0.5065   45.880   0.5065 0.000000 0.000000 
1 1 1   12    0   25 o  120.100   0.7943  120.100   0.7943  120.100   0.7943 0.000000 0.000000 
1 1 1   12    0   26 o   30.040   0.6659   30.040   0.6659   30.040   0.6659 0.000000 0.000000 
1 1 1   12    0   27 o  217.200   1.3890  217.200   1.3890  217.200   1.3890 0.000000 0.000000 
1 1 1   12    0   28 o  132.800   0.8762  132.800   0.8762  132.800   0.8762 0.000000 0.000000 
1 1 1   12    0   29 o  251.100   1.6050  251.100   1.6050  251.100   1.6050 0.000000 0.000000 
1 1 1   12    0   30 o   42.110   0.6249   42.110   0.6249   42.110   0.6249 0.000000 0.000000 
1 1 1   12    0   31 o   22.510   0.9954   22.510   0.9954   22.510   0.9954 0.000000 0.000000 
1 1 1   12    0   32 o   21.610   0.9033   21.610   0.9033   21.610   0.9033 0.000000 0.000000 
1 1 1   12    0   33 o   69.600   0.5122   69.600   0.5122   69.600   0.5122 0.000000 0.000000 
1 1 1   12    0   34 f   36.320   0.5867   36.320   0.5867   36.320   0.5867 0.000000 0.000000 
1 1 1   12    0   35 o   28.360   0.7588   28.360   0.7588   28.360   0.7588 0.000000 0.000000 
1 1 1   12    0   36 o   5.9950   2.2950   5.9950   2.2950   5.9950   2.2950 0.000000 0.000000 
1 1 1   12    0   37 o   44.310   0.6753   44.310   0.6753   44.310   0.6753 0.000000 0.000000 
1 1 1   12    0   38 o   49.800   0.6101   49.800   0.6101   49.800   0.6101 0.000000 0.000000 
1 1 1   12    0   39 o   10.120   1.8910   10.120   1.8910   10.120   1.8910 0.000000 0.000000 
1 1 1   12    0   40 o   40.380   0.6080   40.380   0.6080   40.380   0.6080 0.000000 0.000000 
1 1 1   12    0   41 o   4.9230   2.1180   4.9230   2.1180   4.9230   2.1180 0.000000 0.000000 
1 1 1   12    0   42 o   55.120   0.7257   55.120   0.7257   55.120   0.7257 0.000000 0.000000 
1 1 1   12    0   43 o   30.160   0.5703   30.160   0.5703   30.160   0.5703 0.000000 0.000000 
1 1 1   12    0   44 f   12.830   3.1210   12.830   3.1210   12.830   3.1210 0.000000 0.000000 
1 1 1   12    0   45 o   51.440   1.0690   51.440   1.0690   51.440   1.0690 0.000000 0.000000 
1 1 1   12    0   46 o   40.620   1.1780   40.620   1.1780   40.620   1.1780 0.000000 0.000000 
1 1 1   12    0   47 f   34.600   1.2740   34.600   1.2740   34.600   1.2740 0.000000 0.000000 
1 1 1   12    0   48 o   18.900   1.6750   18.900   1.6750   18.900   1.6750 0.000000 0.000000 
1 1 1   12    0   49 o   6.9660   2.8220   6.9660   2.8220   6.9660   2.8220 0.000000 0.000000 
1 1 1   12    0   50 o   14.350   2.0710   14.350   2.0710   14.350   2.0710 0.000000 0.000000 
1 1 1   12    0   51 o   21.490   1.3560   21.490   1.3560   21.490   1.3560 0.000000 0.000000 
1 1 1   12    0   52 o   18.050   1.3870   18.050   1.3870   18.050   1.3870 0.000000 0.000000 
1 1 1   12    0   53 o   21.030   1.3760   21.030   1.3760   21.030   1.3760 0.000000 0.000000 
1 1 1   12    0   54 o   5.4240   2.2570   5.4240   2.2570   5.4240   2.2570 0.000000 0.000000 
1 1 1   12    0   55 o   5.5170   2.3650   5.5170   2.3650   5.5170   2.3650 0.000000 0.000000 
1 1 1   12    0   56 o   34.020   0.7699   34.020   0.7699   34.020   0.7699 0.000000 0.000000 
1 1 1   12    1    0 o  125.100   0.8146  125.100   0.8146  125.100   0.8146 0.000000 0.000000 
1 1 1   12    1    1 o   61.680   0.3373   61.690   0.4772   61.670   0.4768 0.1975000E-01 0.6746000 
1 1 1   12    1    2 o  224.500   1.0090  222.700   1.4150  226.300   1.4380 -3.632000 2.018000 
1 1 1   12    1    3 o   79.710   0.3934   80.210   0.5596   79.220   0.5532 0.9869000 0.7868000 
1 1 1   12    1    4 o  194.500   0.8768  193.800   1.2350  195.300   1.2440 -1.487000 1.754000 
1 1 1   12    1    5 o   75.130   0.3787   75.300   0.5375   74.970   0.5337 0.3333000 0.7574000 
1 1 1   12    1    6 f  197.800   0.8913  196.700   1.2540  198.800   1.2670 -2.119000 1.783000 
1 1 1   12    1    7 o   70.750   0.3634   70.500   0.5133   71.000   0.5147 -0.4947000 0.7269000 
1 1 1   12    1    8 o  210.500   0.9472  210.600   1.3400  210.500   1.3390 0.7925000E-01 1.894000 
1 1 1   12    1    9 o   40.350   0.3145   40.220   0.4462   40.470   0.4433 -0.2511000 0.6290000 
1 1 1   12    1   10 o   31.560   0.3475   30.220   0.5004   32.900   0.4823 -2.682000 0.6950000 
1 1 1   12    1   11 o   81.830   0.4037   82.310   0.5744   81.340   0.5674 0.9735000 0.8074000 
1 1 1   12    1   12 o   92.390   0.4430   92.870   0.6290   91.910   0.6240 0.9599000 0.8860000 
1 1 1   12    1   13 o   87.260   0.4244   87.470   0.6021   87.050   0.5983 0.4194000 0.8488000 
1 1 1   12    1   14 o  132.800   0.6099  132.700   0.8623  132.800   0.8628 -0.1512000 1.220000 
1 1 1   12    1   15 o   75.280   0.3811   75.330   0.5399   75.230   0.5380 0.9477000E-01 0.7622000 
1 1 1   12    1   16 o  266.100   1.1940  266.600   1.6920  265.600   1.6860 0.9810000 2.389000 
1 1 1   12    1   17 o  116.100   0.5402  116.300   0.7642  116.000   0.7637 0.2555000 1.080000 
1 1 1   12    1   18 o  146.100   0.6681  146.500   0.9478  145.700   0.9419 0.8567000 1.336000 
1 1 1   12    1   19 o  118.700   0.5527  118.300   0.7787  119.200   0.7844 -0.8434000 1.105000 
1 1 1   12    1   20 o   63.180   0.3503   63.430   0.4942   62.930   0.4967 0.4994000 0.7006000 
1 1 1   12    1   21 o   36.820   0.3507   37.140   0.4983   36.500   0.4935 0.6383000 0.7013000 
1 1 1   12    1   22 o   54.160   0.3369   54.250   0.4768   54.060   0.4762 0.1825000 0.6739000 
1 1 1   12    1   23 o  109.100   0.5139  110.200   0.7337  107.900   0.7198 2.301000 1.028000 
1 1 1   12    1   24 o  169.800   0.7730  168.900   1.0870  170.700   1.0990 -1.892000 1.546000 
1 1 1   12    1   25 o  191.700   0.8689  191.100   1.2260  192.200   1.2320 -1.127000 1.738000 
1 1 1   12    1   26 o   27.630   0.5061   27.800   0.7158   27.470   0.7157 0.3290000 1.012000 
1 1 1   12    1   27 o  147.500   0.6798  147.600   0.9621  147.400   0.9605 0.1746000 1.360000 
1 1 1   12    1   28 o  102.000   0.4976  101.800   0.7021  102.300   0.7054 -0.5213000 0.9952000 
1 1 1   12    1   29 o   88.130   0.4532   87.380   0.6375   88.870   0.6442 -1.484000 0.9063000 
1 1 1   12    1   30 o   97.900   0.4876   98.070   0.6908   97.730   0.6882 0.3391000 0.9751000 
1 1 1   12    1   31 o   94.220   0.4515   94.390   0.6735   94.040   0.6015 0.3549000 0.9030000 
1 1 1   12    1   32 o   15.540   1.0040   14.010   1.5760   17.080   1.2440 -3.070000 2.008000 
1 1 1   12    1   33 o   76.180   0.4154   76.660   0.5886   75.710   0.5862 0.9454000 0.8307000 
1 1 1   12    1   34 o   68.460   0.4020   67.910   0.5706   69.010   0.5665 -1.105000 0.8041000 
1 1 1   12    1   35 o   55.190   0.3689   55.630   0.4928   54.740   0.5490 0.8837000 0.7378000 
1 1 1   12    1   36 o   26.770   0.5268   27.440   0.6896   26.090   0.7965 1.347000 1.054000 
1 1 1   12    1   37 o   19.820   0.8851   17.090   1.5290   22.550   0.8912 -5.467000 1.770000 
1 1 1   12    1   38 o   29.310   0.5194   30.830   0.7408   27.790   0.7283 3.041000 1.039000 
1 1 1   12    1   39 o   30.290   0.4968   30.980   0.7299   29.590   0.6741 1.391000 0.9935000 
1 1 1   12    1   40 o   14.470   0.9256   15.340   1.2700   13.590   1.3470 1.751000 1.851000 
1 1 1   12    1   41 o   27.790   0.5942   27.620   0.9785   27.960   0.6742 -0.3357000 1.188000 
1 1 1   12    1   42 o   10.400   1.3900   12.770   1.5640   8.0170   2.2980 4.756000 2.780000 
1 1 1   12    1   43 o   34.090   0.5136   34.650   0.7927   33.530   0.6532 1.114000 1.027000 
1 1 1   12    1   44 o   25.990   0.9259   28.080   1.5420   23.910   1.0250 4.168000 1.852000 
1 1 1   12    1   45 o   16.160   1.1780   16.460   1.8590   15.850   1.4460 0.6034000 2.355000 
1 1 1   12    1   46 o   19.060   1.3580   18.880   1.6290   19.250   2.1720 -0.3712000 2.716000 
1 1 1   12    1   47 o   11.680   2.1500   10.090   2.8940   13.270   3.1800 -3.179000 4.300000 
1 1 1   12    1   48 o   56.360   0.6701   56.620   0.7877   56.110   1.0840 0.5118000 1.340000 
1 1 1   12    1   49 o   13.760   1.8650   9.9820   2.8750   17.540   2.3750 -7.559000 3.729000 
1 1 1   12    1   50 o   19.270   1.0050   17.540   1.6910   21.010   1.0860 -3.473000 2.010000 
1 1 1   12    1   51 o   16.720   1.1000   16.490   1.7080   16.960   1.3850 -0.4676000 2.199000 
1 1 1   12    1   52 o   11.000   1.7340   12.160   2.3820   9.8430   2.5210 2.315000 3.469000 
1 1 1   12    1   53 o   5.0200   2.3780   5.0200   2.3780  ?   ?       ?      ? 
1 1 1   12    1   54 f   16.760   1.0140   16.590   1.2620   16.920   1.5890 -0.3312000 2.029000 
1 1 1   12    1   55 o   4.9720   1.5570   4.7830   2.0950   5.1610   2.3050 -0.3779000 3.115000 
1 1 1   12    1   57 o   4.1010   1.3600   3.4970   1.7100   4.7040   2.1160 -1.207000 2.721000 
1 1 1   12    2    0 o  201.600   1.2840  201.600   1.2840  201.600   1.2840 0.000000 0.000000 
1 1 1   12    2    1 o   46.570   0.3118   46.210   0.4431   46.930   0.4387 -0.7213000 0.6236000 
1 1 1   12    2    2 o   89.380   0.4310   87.850   0.6018   90.920   0.6171 -3.067000 0.8619000 
1 1 1   12    2    3 o   83.340   0.4075   82.540   0.5701   84.140   0.5824 -1.608000 0.8150000 
1 1 1   12    2    4 o  171.700   0.7770  172.300   1.1030  171.100   1.0950 1.211000 1.554000 
1 1 1   12    2    5 o   9.3110   1.0070   8.8180   1.5200   9.8040   1.3200 -0.9865000 2.014000 
1 1 1   12    2    6 o  103.600   0.4864  103.100   0.6846  104.000   0.6912 -0.8857000 0.9728000 
1 1 1   12    2    7 o   85.950   0.4157   85.530   0.5857   86.360   0.5902 -0.8275000 0.8315000 
1 1 1   12    2    8 o  136.100   0.6230  136.100   0.8806  136.200   0.8814 -0.1010000 1.246000 
1 1 1   12    2    9 o   98.360   0.4666   97.870   0.6562   98.850   0.6636 -0.9775000 0.9333000 
1 1 1   12    2   10 o   85.440   0.4163   86.080   0.5925   84.800   0.5849 1.285000 0.8326000 
1 1 1   12    2   11 o   35.920   0.3295   36.010   0.4682   35.830   0.4638 0.1755000 0.6590000 
1 1 1   12    2   12 o   47.740   0.3463   46.480   0.4491   48.990   0.5272 -2.515000 0.6925000 
1 1 1   12    2   13 o   69.750   0.3629   70.010   0.5179   69.490   0.5085 0.5165000 0.7258000 
1 1 1   12    2   14 o   86.030   0.4195   85.940   0.5929   86.120   0.5936 -0.1740000 0.8390000 
1 1 1   12    2   15 o  137.800   0.6309  136.700   0.8857  138.800   0.8986 -2.136000 1.262000 
1 1 1   12    2   16 o  147.500   0.6729  146.700   0.9470  148.300   0.9562 -1.574000 1.346000 
1 1 1   12    2   17 o   23.700   0.4493   24.050   0.6278   23.350   0.6429 0.7069000 0.8986000 
1 1 1   12    2   18 o  114.600   0.5349  114.500   0.7551  114.700   0.7578 -0.2361000 1.070000 
1 1 1   12    2   19 o   68.070   0.3658   67.400   0.5137   68.750   0.5210 -1.347000 0.7317000 
1 1 1   12    2   20 o   67.500   0.3632   67.640   0.5141   67.360   0.5133 0.2764000 0.7265000 
1 1 1   12    2   21 o   12.280   0.8651   13.160   1.1100   11.390   1.3270 1.763000 1.730000 
1 1 1   12    2   22 o   26.170   0.4415   25.900   0.6328   26.430   0.6157 -0.5322000 0.8829000 
1 1 1   12    2   23 o   80.170   0.4360   80.970   0.5784   79.370   0.6527 1.599000 0.8721000 
1 1 1   12    2   24 o   92.330   0.4510   92.140   0.6377   92.510   0.6380 -0.3742000 0.9021000 
1 1 1   12    2   25 o  159.600   0.7292  158.900   1.0270  160.300   1.0360 -1.490000 1.458000 
1 1 1   12    2   26 o   81.930   0.4234   81.930   0.5990   81.930   0.5984 0.7286000E-02 0.8467000 
1 1 1   12    2   27 o  116.700   0.5243  116.200   0.7796  117.100   0.7013 -0.8375000 1.049000 
1 1 1   12    2   28 o  142.600   0.6268  142.300   0.9328  142.900   0.8376 -0.6395000 1.254000 
1 1 1   12    2   29 o   65.900   0.4401   67.010   0.5794   64.780   0.6625 2.226000 0.8802000 
1 1 1   12    2   30 o   85.360   0.4478   84.300   0.6334   86.410   0.6331 -2.109000 0.8956000 
1 1 1   12    2   31 o  158.600   0.7310  158.000   1.0300  159.200   1.0370 -1.179000 1.462000 
1 1 1   12    2   32 o   42.890   0.4245   41.370   0.6092   44.410   0.5915 -3.044000 0.8491000 
1 1 1   12    2   33 o  104.000   0.5464  102.300   0.8152  105.700   0.7278 -3.441000 1.093000 
1 1 1   12    2   34 o   47.070   0.4051   46.600   0.5738   47.540   0.5721 -0.9413000 0.8102000 
1 1 1   12    2   35 o   31.050   0.5042   31.680   0.7125   30.410   0.7137 1.267000 1.008000 
1 1 1   12    2   36 o   34.010   0.4581   34.130   0.6469   33.880   0.6489 0.2499000 0.9163000 
1 1 1   12    2   37 o   19.540   0.7863   16.730   1.2960   22.350   0.8912 -5.622000 1.573000 
1 1 1   12    2   38 o   22.780   0.7018   24.070   1.0560   21.480   0.9247 2.583000 1.404000 
1 1 1   12    2   39 o   58.260   0.4061   58.000   0.6211   58.510   0.5233 -0.5037000 0.8122000 
1 1 1   12    2   40 o   28.510   0.5656   29.400   0.7570   27.610   0.8405 1.782000 1.131000 
1 1 1   12    2   41 f   47.790   0.4198   47.450   0.5973   48.130   0.5899 -0.6730000 0.8395000 
1 1 1   12    2   42 o   31.030   0.4550   30.860   0.6500   31.190   0.6368 -0.3317000 0.9100000 
1 1 1   12    2   43 o   62.320   0.4077   62.290   0.5455   62.360   0.6061 -0.7318000E-01 0.8155000 
1 1 1   12    2   44 o   20.240   0.9868  ?   ?    20.240   0.9868      ?      ? 
1 1 1   12    2   45 o   9.8390   1.9080   10.250   2.8980   9.4230   2.4820 0.8319000 3.816000 
1 1 1   12    2   46 o   32.250   0.6624   31.370   1.0430   33.130   0.8163 -1.761000 1.325000 
1 1 1   12    2   47 o   49.860   0.5458   48.270   0.8190   51.450   0.7216 -3.181000 1.092000 
1 1 1   12    2   48 o   37.620   0.7850   38.010   0.9021   37.230   1.2850 0.7754000 1.570000 
1 1 1   12    2   49 o   54.340   0.7842   54.340   0.7842  ?   ?       ?      ? 
1 1 1   12    2   50 o   12.880   1.6140   13.580   2.1290   12.170   2.4250 1.411000 3.227000 
1 1 1   12    2   51 o   27.070   0.7543   26.540   1.1100   27.600   1.0210 -1.059000 1.509000 
1 1 1   12    2   52 o   23.950   0.8673   23.360   1.2150   24.540   1.2380 -1.178000 1.735000 
1 1 1   12    2   53 o   5.0460   2.4300  ?   ?    5.0460   2.4300      ?      ? 
1 1 1   12    2   54 o   13.690   1.4370   11.990   2.2700   15.390   1.7620 -3.398000 2.874000 
1 1 1   12    2   55 o   30.230   0.6327   30.360   0.8462   30.100   0.9408 0.2608000 1.265000 
1 1 1   12    2   56 f   14.020   1.2430   11.880   1.8980   16.160   1.6050 -4.285000 2.485000 
1 1 1   12    2   57 o   13.130   1.1880   10.770   1.9040   15.500   1.4210 -4.731000 2.376000 
1 1 1   12    2   58 o   11.260   1.2670   6.7360   2.1990   15.780   1.2600 -9.042000 2.535000 
1 1 1   12    2   59 o   8.4490   2.0490  ?   ?    8.4490   2.0490      ?      ? 
1 1 1   12    3    0 o  158.100   1.0160  158.100   1.0160  158.100   1.0160 0.000000 0.000000 
1 1 1   12    3    1 o   90.950   0.4363   90.730   0.6147   91.180   0.6194 -0.4478000 0.8727000 
1 1 1   12    3    2 o  133.600   0.6122  132.300   0.8583  134.800   0.8733 -2.503000 1.224000 
1 1 1   12    3    3 o   75.500   0.3802   75.670   0.5390   75.330   0.5364 0.3400000 0.7604000 
1 1 1   12    3    4 o   92.700   0.4429   92.580   0.6263   92.810   0.6264 -0.2316000 0.8858000 
1 1 1   12    3    5 o   93.480   0.4465   93.490   0.6327   93.460   0.6302 0.2596000E-01 0.8930000 
1 1 1   12    3    6 o  128.300   0.5896  126.500   0.8234  130.000   0.8442 -3.490000 1.179000 
1 1 1   12    3    7 f   90.560   0.4700   90.520   0.7114   90.610   0.6143 -0.8562000E-01 0.9399000 
1 1 1   12    3    8 o  143.000   0.6524  142.500   0.9195  143.400   0.9256 -0.9649000 1.305000 
1 1 1   12    3    9 o   27.630   0.3749   28.050   0.5213   27.220   0.5390 0.8360000 0.7498000 
1 1 1   12    3   10 o   33.490   0.3478   31.700   0.5011   35.290   0.4824 -3.597000 0.6956000 
1 1 1   12    3   11 o   64.190   0.3453   64.310   0.4903   64.070   0.4864 0.2463000 0.6906000 
1 1 1   12    3   12 o   46.790   0.3194   47.240   0.4529   46.340   0.4506 0.9029000 0.6388000 
1 1 1   12    3   13 o   68.320   0.3581   68.680   0.5100   67.960   0.5028 0.7157000 0.7162000 
1 1 1   12    3   14 o   91.130   0.4388   90.130   0.6149   92.120   0.6262 -1.994000 0.8776000 
1 1 1   12    3   15 o  134.200   0.6157  132.900   0.8628  135.400   0.8786 -2.524000 1.231000 
1 1 1   12    3   16 o   78.550   0.3934   78.860   0.5563   78.240   0.5565 0.6216000 0.7868000 
1 1 1   12    3   17 o   24.820   0.4282   24.720   0.6019   24.910   0.6093 -0.1959000 0.8564000 
1 1 1   12    3   18 f   97.900   0.4676   97.820   0.6604   97.970   0.6621 -0.1452000 0.9352000 
1 1 1   12    3   19 o  161.700   0.7362  161.500   1.0400  161.900   1.0430 -0.4072000 1.472000 
1 1 1   12    3   20 o   80.800   0.4051   81.110   0.5758   80.480   0.5700 0.6341000 0.8102000 
1 1 1   12    3   21 o   54.370   0.3362   54.220   0.4785   54.520   0.4725 -0.2948000 0.6725000 
1 1 1   12    3   22 f   40.220   0.3739   40.310   0.5655   40.130   0.4894 0.1834000 0.7478000 
1 1 1   12    3   23 o   78.880   0.3999   79.930   0.5725   77.820   0.5586 2.112000 0.7998000 
1 1 1   12    3   24 o   56.290   0.3370   56.180   0.4995   56.400   0.4524 -0.2214000 0.6740000 
1 1 1   12    3   25 o   52.000   0.3457   51.720   0.5137   52.290   0.4628 -0.5637000 0.6914000 
1 1 1   12    3   26 o   84.130   0.4665   85.120   0.7070   83.150   0.6088 1.978000 0.9330000 
1 1 1   12    3   27 o   64.080   0.3881   62.900   0.5449   65.260   0.5526 -2.357000 0.7761000 
1 1 1   12    3   28 o   63.500   0.4289   64.180   0.6547   62.810   0.5541 1.364000 0.8577000 
1 1 1   12    3   29 o   66.260   0.4041   66.310   0.5750   66.220   0.5681 0.9531000E-01 0.8083000 
1 1 1   12    3   30 o  100.000   0.5360  100.100   0.7037   99.940   0.8087 0.1580000 1.072000 
1 1 1   12    3   31 o  111.300   0.5364  110.400   0.7564  112.100   0.7608 -1.713000 1.073000 
1 1 1   12    3   32 o   19.160   0.8299   18.490   1.2230   19.830   1.1220 -1.340000 1.660000 
1 1 1   12    3   33 o   79.070   0.4280   79.510   0.6093   78.620   0.6011 0.8912000 0.8559000 
1 1 1   12    3   34 o   46.720   0.4067   46.980   0.5772   46.470   0.5731 0.5085000 0.8133000 
1 1 1   12    3   35 o   46.950   0.5095   47.180   0.8488   46.730   0.5639 0.4563000 1.019000 
1 1 1   12    3   36 o   51.550   0.4829   51.310   0.7989   51.790   0.5427 -0.4782000 0.9658000 
1 1 1   12    3   37 o   35.940   0.5980   34.810   0.9731   37.080   0.6954 -2.274000 1.196000 
1 1 1   12    3   38 o   42.870   0.4217   44.710   0.6219   41.030   0.5696 3.682000 0.8434000 
1 1 1   12    3   39 o   49.710   0.3576   48.890   0.4848   50.540   0.5258 -1.643000 0.7152000 
1 1 1   12    3   40 o   21.330   0.6240   21.110   0.8608   21.540   0.9037 -0.4349000 1.248000 
1 1 1   12    3   41 o   33.950   0.5138   34.220   0.5652   33.690   0.8581 0.5306000 1.028000 
1 1 1   12    3   42 o   32.160   0.4555   31.950   0.6596   32.380   0.6283 -0.4333000 0.9110000 
1 1 1   12    3   43 o   10.800   1.2210   4.7020   2.1620   16.900   1.1340 -12.20000 2.441000 
1 1 1   12    3   44 o   17.950   1.1330   18.810   1.7820   17.080   1.4020 1.729000 2.267000 
1 1 1   12    3   45 o   18.550   1.0670   17.540   1.8680   19.560   1.0310 -2.020000 2.134000 
1 1 1   12    3   46 o   25.850   0.8024   25.960   1.2470   25.750   1.0100 0.2101000 1.605000 
1 1 1   12    3   47 o   63.290   0.5040   63.610   0.7984   62.970   0.6152 0.6345000 1.008000 
1 1 1   12    3   48 o   19.660   0.9708   18.380   1.6420   20.950   1.0360 -2.566000 1.942000 
1 1 1   12    3   49 o   48.000   0.5033   47.540   0.8037   48.460   0.6060 -0.9248000 1.007000 
1 1 1   12    3   50 o   11.200   2.0800   9.2650   2.8010   13.130   3.0760 -3.867000 4.160000 
1 1 1   12    3   51 o   36.850   0.7254   36.830   0.8849   36.870   1.1500 -0.4696000E-01 1.451000 
1 1 1   12    3   52 o   6.0270   2.7680  ?   ?    6.0270   2.7680      ?      ? 
1 1 1   12    3   53 o   34.150   1.7200  ?   ?    34.150   1.7200      ?      ? 
1 1 1   12    3   54 o   13.270   1.4510   14.270   1.8050   12.270   2.2710 1.996000 2.901000 
1 1 1   12    3   55 o   7.6480   2.6980  ?   ?    7.6480   2.6980      ?      ? 
1 1 1   12    3   56 o   5.0030   2.1980   5.0030   2.1980  ?   ?       ?      ? 
1 1 1   12    3   57 o   10.940   1.3920   10.350   1.8540   11.530   2.0780 -1.178000 2.785000 
1 1 1   12    3   58 o   8.6320   2.3800  ?   ?    8.6320   2.3800      ?      ? 
1 1 1   12    3   59 o   5.7900   2.2200  ?   ?    5.7900   2.2200      ?      ? 
1 1 1   12    4    0 o  113.500   0.7471  113.500   0.7471  113.500   0.7471 0.000000 0.000000 
1 1 1   12    4    1 o   43.750   0.3100   43.210   0.4363   44.280   0.4405 -1.077000 0.6200000 
1 1 1   12    4    2 o   88.380   0.4262   87.350   0.5962   89.400   0.6091 -2.047000 0.8523000 
1 1 1   12    4    3 o   60.870   0.3325   60.970   0.4737   60.770   0.4669 0.1979000 0.6651000 
1 1 1   12    4    4 o   96.530   0.4590   95.550   0.6430   97.510   0.6551 -1.963000 0.9179000 
1 1 1   12    4    5 o   47.710   0.3142   47.970   0.4498   47.440   0.4388 0.5304000 0.6284000 
1 1 1   12    4    6 o   81.840   0.4027   81.550   0.5679   82.140   0.5712 -0.5923000 0.8054000 
1 1 1   12    4    7 o   72.980   0.3713   72.620   0.5212   73.340   0.5289 -0.7220000 0.7426000 
1 1 1   12    4    8 o  117.000   0.5864  116.300   0.7624  117.800   0.8911 -1.489000 1.173000 
1 1 1   12    4    9 o   88.130   0.4263   88.520   0.6038   87.750   0.6020 0.7731000 0.8526000 
1 1 1   12    4   10 o   75.020   0.3801   75.110   0.5369   74.940   0.5382 0.1743000 0.7602000 
1 1 1   12    4   11 o   34.150   0.3400   34.340   0.4727   33.970   0.4887 0.3741000 0.6799000 
1 1 1   12    4   12 o  107.600   0.5046  108.200   0.7172  106.900   0.7100 1.311000 1.009000 
1 1 1   12    4   13 o   37.990   0.3305   39.110   0.4632   36.870   0.4715 2.247000 0.6609000 
1 1 1   12    4   14 f   41.050   0.3253   40.320   0.4617   41.770   0.4585 -1.444000 0.6507000 
1 1 1   12    4   15 o   41.260   0.3263   41.890   0.4554   40.630   0.4675 1.262000 0.6526000 
1 1 1   12    4   16 o   72.570   0.3745   72.230   0.5280   72.910   0.5312 -0.6794000 0.7489000 
1 1 1   12    4   17 o   94.290   0.4539   95.310   0.6473   93.260   0.6364 2.052000 0.9077000 
1 1 1   12    4   18 o   67.370   0.3647   67.190   0.5113   67.560   0.5201 -0.3770000 0.7294000 
1 1 1   12    4   19 o  130.800   0.6035  131.800   0.8593  129.900   0.8477 1.879000 1.207000 
1 1 1   12    4   20 o   60.260   0.3287   59.310   0.4873   61.210   0.4414 -1.899000 0.6574000 
1 1 1   12    4   21 o   31.770   0.3671   32.030   0.5478   31.520   0.4889 0.5091000 0.7342000 
1 1 1   12    4   22 o   68.070   0.3486   68.070   0.5193   68.070   0.4653 0.1373000E-03 0.6973000 
1 1 1   12    4   23 o   58.400   0.3562   58.970   0.5022   57.820   0.5054 1.149000 0.7125000 
1 1 1   12    4   24 o  163.800   0.7470  163.600   1.0550  164.000   1.0570 -0.4259000 1.494000 
1 1 1   12    4   25 o   98.480   0.4776   98.940   0.6779   98.020   0.6728 0.9216000 0.9551000 
1 1 1   12    4   26 o   8.0620   1.6330   8.5260   2.2600   7.5980   2.3590 0.9279000 3.267000 
1 1 1   12    4   27 o   24.790   0.6450   25.980   0.9303   23.610   0.8938 2.373000 1.290000 
1 1 1   12    4   28 o   68.220   0.4023   67.990   0.5727   68.450   0.5652 -0.4638000 0.8046000 
1 1 1   12    4   29 o   86.180   0.4498   85.630   0.6351   86.730   0.6370 -1.100000 0.8995000 
1 1 1   12    4   30 o  130.100   0.6115  130.700   0.8688  129.500   0.8608 1.188000 1.223000 
1 1 1   12    4   31 o   87.720   0.4959   87.090   0.7559   88.340   0.6420 -1.248000 0.9917000 
1 1 1   12    4   32 o   40.950   0.4903   40.830   0.7819   41.070   0.5919 -0.2342000 0.9807000 
1 1 1   12    4   33 o   61.100   0.4353   60.370   0.6628   61.830   0.5644 -1.466000 0.8705000 
1 1 1   12    4   34 f   72.820   0.5100   72.300   0.8334   73.350   0.5880 -1.049000 1.020000 
1 1 1   12    4   35 o   48.760   0.5045   49.250   0.8406   48.280   0.5582 0.9774000 1.009000 
1 1 1   12    4   36 o   73.630   0.4501   73.800   0.6885   73.460   0.5799 0.3425000 0.9002000 
1 1 1   12    4   37 f   69.690   0.4076   68.560   0.5803   70.830   0.5726 -2.276000 0.8152000 
1 1 1   12    4   38 o   24.450   0.6059   24.960   0.8634   23.950   0.8503 1.013000 1.212000 
1 1 1   12    4   39 f   44.400   0.3957   44.310   0.5707   44.480   0.5483 -0.1624000 0.7914000 
1 1 1   12    4   40 o   25.310   0.5690   25.650   0.8146   24.970   0.7947 0.6832000 1.138000 
1 1 1   12    4   41 o   21.020   0.6331   19.970   0.8996   22.070   0.8911 -2.095000 1.266000 
1 1 1   12    4   42 o   48.360   0.4157   48.360   0.5468   48.350   0.6263 0.1068000E-02 0.8314000 
1 1 1   12    4   43 o   15.480   0.8387   15.940   1.0750   15.010   1.2880 0.9266000 1.677000 
1 1 1   12    4   44 o   35.960   0.5962   36.520   0.9801   35.390   0.6792 1.131000 1.192000 
1 1 1   12    4   45 o   23.430   0.8269   21.730   1.4940   25.140   0.7089 -3.412000 1.654000 
1 1 1   12    4   46 o   18.290   1.0250   17.470   1.8100   19.100   0.9617 -1.630000 2.050000 
1 1 1   12    4   47 o   48.210   0.6332  ?   ?    48.210   0.6332      ?      ? 
1 1 1   12    4   48 o   13.710   1.5020   11.810   2.6480   15.610   1.4200 -3.797000 3.004000 
1 1 1   12    4   49 o   51.320   0.5479   49.820   0.8014   52.830   0.7474 -3.006000 1.096000 
1 1 1   12    4   50 o   7.1600   1.9310   7.5850   2.8400   6.7360   2.6180 0.8487000 3.863000 
1 1 1   12    4   51 o   24.730   0.7796   26.060   1.1510   23.390   1.0510 2.672000 1.559000 
1 1 1   12    4   52 o   4.5470   2.2130  ?   ?    4.5470   2.2130      ?      ? 
1 1 1   12    4   53 o   15.160   3.1830  ?   ?    15.160   3.1830      ?      ? 
1 1 1   12    4   54 o   17.890   1.2460   15.560   1.6650   20.220   1.8550 -4.665000 2.492000 
1 1 1   12    4   55 o   24.720   0.8685   23.680   1.1210   25.760   1.3270 -2.084000 1.737000 
1 1 1   12    4   56 o   6.1510   2.5120  ?   ?    6.1510   2.5120      ?      ? 
1 1 1   12    4   57 o   9.1170   2.5200  ?   ?    9.1170   2.5200      ?      ? 
1 1 1   12    4   58 o   23.260   0.6345   23.030   0.7604   23.490   1.0160 -0.4565000 1.269000 
1 1 1   12    4   59 o   4.3020   1.9820  ?   ?    4.3020   1.9820      ?      ? 
1 1 1   12    4   60 o   4.1780   1.9130  ?   ?    4.1780   1.9130      ?      ? 
1 1 1   12    5    0 o   34.840   0.4606   34.840   0.4606   34.840   0.4606 0.000000 0.000000 
1 1 1   12    5    1 o   75.520   0.3809   76.490   0.5445   74.550   0.5329 1.940000 0.7619000 
1 1 1   12    5    2 o   69.240   0.3609   69.260   0.5103   69.230   0.5106 0.3331000E-01 0.7219000 
1 1 1   12    5    3 o   60.290   0.3355   59.040   0.4720   61.540   0.4769 -2.508000 0.6710000 
1 1 1   12    5    4 o  103.200   0.4857  104.200   0.6922  102.200   0.6814 1.931000 0.9713000 
1 1 1   12    5    5 o   80.900   0.4323   81.810   0.5702   79.980   0.6500 1.837000 0.8647000 
1 1 1   12    5    6 o   93.500   0.4837   93.450   0.6315   93.550   0.7328 -0.9484000E-01 0.9674000 
1 1 1   12    5    7 o   4.3130   1.2560   4.3540   1.7820   4.2720   1.7700 0.8163000E-01 2.512000 
1 1 1   12    5    8 o  217.000   0.9764  218.500   1.3900  215.600   1.3720 2.825000 1.953000 
1 1 1   12    5    9 o   63.600   0.3463   63.720   0.4912   63.480   0.4882 0.2386000 0.6925000 
1 1 1   12    5   10 o   60.360   0.3374   60.340   0.4752   60.380   0.4790 -0.4545000E-01 0.6747000 
1 1 1   12    5   11 o   68.340   0.3601   68.400   0.5111   68.290   0.5075 0.1087000 0.7202000 
1 1 1   12    5   12 o   88.650   0.4302   89.530   0.6134   87.780   0.6032 1.752000 0.8604000 
1 1 1   12    5   13 o   44.320   0.3193   45.560   0.4554   43.070   0.4476 2.491000 0.6385000 
1 1 1   12    5   14 o   91.160   0.4408   90.670   0.6213   91.650   0.6253 -0.9787000 0.8815000 
1 1 1   12    5   15 o   30.500   0.3800   30.560   0.5403   30.430   0.5346 0.1275000 0.7601000 
1 1 1   12    5   16 o  155.400   0.7082  156.700   1.0100  154.100   0.9931 2.638000 1.416000 
1 1 1   12    5   17 o   98.600   0.4474   99.090   0.6699   98.110   0.5930 0.9782000 0.8947000 
1 1 1   12    5   18 o  180.900   0.8196  181.200   1.1610  180.500   1.1570 0.6519000 1.639000 
1 1 1   12    5   19 o   31.160   0.3974   31.220   0.5556   31.100   0.5685 0.1171000 0.7949000 
1 1 1   12    5   20 o   85.590   0.4244   85.260   0.5987   85.920   0.6016 -0.6582000 0.8487000 
1 1 1   12    5   21 o   80.610   0.4079   81.850   0.5835   79.370   0.5701 2.481000 0.8158000 
1 1 1   12    5   22 o   32.340   0.4447   32.430   0.6807   32.250   0.5725 0.1822000 0.8894000 
1 1 1   12    5   23 o  109.200   0.5167  108.100   0.7244  110.300   0.7371 -2.192000 1.033000 
1 1 1   12    5   24 o   79.660   0.4112   79.950   0.5830   79.370   0.5800 0.5779000 0.8223000 
1 1 1   12    5   25 o  157.100   0.7194  156.800   1.0160  157.400   1.0190 -0.5547000 1.439000 
1 1 1   12    5   26 o   70.150   0.3958   71.500   0.5647   68.800   0.5547 2.693000 0.7916000 
1 1 1   12    5   27 o   85.330   0.4789   84.650   0.7279   86.000   0.6227 -1.345000 0.9579000 
1 1 1   12    5   28 o   70.530   0.5898   71.420   0.8511   69.640   0.8169 1.784000 1.180000 
1 1 1   12    5   29 o   71.180   0.4532   72.330   0.6998   70.020   0.5761 2.309000 0.9064000 
1 1 1   12    5   30 o   78.030   0.4713   78.090   0.7241   77.970   0.6036 0.1170000 0.9427000 
1 1 1   12    5   31 o   42.250   0.4934   40.060   0.7865   44.440   0.5960 -4.384000 0.9869000 
1 1 1   12    5   32 o   26.800   0.6873   26.870   1.0870   26.730   0.8412 0.1438000 1.375000 
1 1 1   12    5   33 o  107.800   0.5694  108.100   0.8666  107.500   0.7389 0.5940000 1.139000 
1 1 1   12    5   34 o  116.500   0.6054  116.900   0.9206  116.000   0.7867 0.9436000 1.211000 
1 1 1   12    5   35 o   44.020   0.4243   43.900   0.6089   44.140   0.5911 -0.2351000 0.8486000 
1 1 1   12    5   36 o   72.940   0.4126   73.200   0.5879   72.690   0.5792 0.5168000 0.8252000 
1 1 1   12    5   37 o   73.180   0.4768   73.700   0.6785   72.660   0.6701 1.042000 0.9536000 
1 1 1   12    5   38 o   35.480   0.4660   35.730   0.6693   35.240   0.6486 0.4830000 0.9320000 
1 1 1   12    5   39 o   26.990   0.5515   25.480   0.8238   28.500   0.7333 -3.017000 1.103000 
1 1 1   12    5   40 o   38.160   0.4325   37.740   0.6237   38.580   0.5994 -0.8433000 0.8651000 
1 1 1   12    5   41 o   31.090   0.5258   30.880   0.7989   31.310   0.6839 -0.4326000 1.052000 
1 1 1   12    5   42 o   28.440   0.5244   28.890   0.7529   27.990   0.7302 0.9039000 1.049000 
1 1 1   12    5   43 o   34.100   0.4551   34.670   0.6231   33.530   0.6635 1.140000 0.9102000 
1 1 1   12    5   44 o   25.190   0.6067   24.920   0.7325   25.460   0.9674 -0.5395000 1.213000 
1 1 1   12    5   45 f   19.010   0.7728   19.830   1.2080   18.190   0.9639 1.637000 1.546000 
1 1 1   12    5   46 f   10.590   1.6490   10.810   2.8040   10.380   1.7360 0.4325000 3.298000 
1 1 1   12    5   47 o   10.030   1.8750   7.9940   2.9270   12.060   2.3450 -4.063000 3.751000 
1 1 1   12    5   48 o   20.200   1.0520   20.450   1.5210   19.940   1.4530 0.5192000 2.103000 
1 1 1   12    5   50 o   31.950   0.7009   30.390   1.0600   33.500   0.9174 -3.109000 1.402000 
1 1 1   12    5   51 o   20.350   0.9504   19.500   1.4470   21.210   1.2330 -1.711000 1.901000 
1 1 1   12    5   52 o   4.1930   2.0020  ?   ?    4.1930   2.0020      ?      ? 
1 1 1   12    5   53 o   22.670   0.9252   22.000   1.5660   23.340   0.9857 -1.340000 1.850000 
1 1 1   12    5   54 f   15.090   1.6170   15.140   1.7140   15.030   2.7420 0.1126000 3.233000 
1 1 1   12    5   55 o   12.470   1.7070   10.490   2.4380   14.440   2.3890 -3.953000 3.414000 
1 1 1   12    5   56 o   11.270   1.7470   11.140   2.2590   11.410   2.6660 -0.2716000 3.495000 
1 1 1   12    5   57 o   12.610   1.8050   11.900   2.0180   13.310   2.9940 -1.406000 3.611000 
1 1 1   12    5   58 o   7.7640   1.6920   6.3570   2.3320   9.1710   2.4530 -2.814000 3.384000 
1 1 1   12    5   59 o   4.7100   1.5230   4.4020   2.0860   5.0190   2.2180 -0.6170000 3.045000 
1 1 1   12    5   60 o   5.3070   2.2270  ?   ?    5.3070   2.2270      ?      ? 
1 1 1   12    5   61 o   5.2790   2.1270  ?   ?    5.2790   2.1270      ?      ? 
1 1 1   12    6    0 o  210.000   1.3370  210.000   1.3370  210.000   1.3370 0.000000 0.000000 
1 1 1   12    6    1 o   67.440   0.3591   66.650   0.5031   68.230   0.5124 -1.584000 0.7181000 
1 1 1   12    6    2 o   67.280   0.3569   67.290   0.5062   67.260   0.5031 0.2870000E-01 0.7137000 
1 1 1   12    6    3 o   48.050   0.3120   47.580   0.4361   48.520   0.4464 -0.9394000 0.6241000 
1 1 1   12    6    4 o  155.000   0.7054  156.200   1.0050  153.700   0.9903 2.486000 1.411000 
1 1 1   12    6    5 o   59.270   0.3345   59.200   0.4742   59.350   0.4719 -0.1482000 0.6690000 
1 1 1   12    6    6 o  116.200   0.5408  116.700   0.7683  115.700   0.7614 1.016000 1.082000 
1 1 1   12    6    7 o  101.000   0.4785  101.100   0.6774  101.000   0.6761 0.1675000 0.9571000 
1 1 1   12    6    8 o  238.200   1.0700  239.100   1.5180  237.300   1.5080 1.727000 2.140000 
1 1 1   12    6    9 o   26.420   0.3928   25.690   0.5590   27.140   0.5519 -1.457000 0.7855000 
1 1 1   12    6   10 o  148.000   0.6757  148.300   0.9575  147.700   0.9537 0.5874000 1.351000 
1 1 1   12    6   11 o   63.760   0.3321   63.500   0.4930   64.020   0.4450 -0.5224000 0.6642000 
1 1 1   12    6   12 o   84.410   0.3945   85.020   0.5901   83.800   0.5238 1.223000 0.7890000 
1 1 1   12    6   13 o   23.040   0.4580   21.640   0.6901   24.440   0.6023 -2.791000 0.9160000 
1 1 1   12    6   14 o  194.900   0.8805  195.000   1.2460  194.900   1.2450 0.1813000 1.761000 
1 1 1   12    6   15 o   49.360   0.3295   48.600   0.4599   50.120   0.4721 -1.521000 0.6591000 
1 1 1   12    6   16 o   38.310   0.4044   36.080   0.5738   40.540   0.5701 -4.456000 0.8088000 
1 1 1   12    6   17 o   94.750   0.4584   94.680   0.6480   94.820   0.6484 -0.1409000 0.9167000 
1 1 1   12    6   18 o  101.400   0.4845  100.800   0.6812  102.100   0.6893 -1.326000 0.9691000 
1 1 1   12    6   19 o  118.600   0.5536  118.600   0.7825  118.600   0.7835 -0.3201000E-01 1.107000 
1 1 1   12    6   20 o   80.700   0.4089   80.550   0.5779   80.850   0.5785 -0.3081000 0.8177000 
1 1 1   12    6   21 o  117.900   0.5515  118.600   0.7845  117.200   0.7755 1.415000 1.103000 
1 1 1   12    6   22 o   19.990   0.7740   18.200   1.3260   21.770   0.7980 -3.563000 1.548000 
1 1 1   12    6   23 o   32.330   0.4613   32.910   0.7163   31.760   0.5814 1.149000 0.9226000 
1 1 1   12    6   24 o   5.1350   1.5390   5.8850   2.3670   4.3850   1.9660 1.500000 3.077000 
1 1 1   12    6   25 o  145.600   0.7260  146.600   1.1040  144.500   0.9434 2.098000 1.452000 
1 1 1   12    6   26 o   95.540   0.4747   94.580   0.6691   96.500   0.6735 -1.920000 0.9494000 
1 1 1   12    6   27 o  201.800   0.9158  201.000   1.2900  202.600   1.3000 -1.628000 1.832000 
1 1 1   12    6   28 o   69.890   0.4179   69.610   0.6035   70.180   0.5782 -0.5722000 0.8358000 
1 1 1   12    6   29 o  161.600   0.8031  160.200   1.2070  163.000   1.0590 -2.890000 1.606000 
1 1 1   12    6   30 o   78.010   0.4690   77.840   0.7189   78.180   0.6026 -0.3458000 0.9381000 
1 1 1   12    6   31 o   35.950   0.5503   35.710   0.8567   36.180   0.6910 -0.4658000 1.101000 
1 1 1   12    6   32 o   44.310   0.4864   43.140   0.7672   45.480   0.5980 -2.331000 0.9727000 
1 1 1   12    6   33 o   91.640   0.4717   91.950   0.6707   91.320   0.6634 0.6341000 0.9433000 
1 1 1   12    6   34 o   52.660   0.4120   52.050   0.5868   53.280   0.5786 -1.234000 0.8241000 
1 1 1   12    6   35 o   53.660   0.4722   53.000   0.6822   54.320   0.6530 -1.324000 0.9443000 
1 1 1   12    6   36 o   47.400   0.4781   48.380   0.6608   46.420   0.6912 1.963000 0.9562000 
1 1 1   12    6   37 o   27.120   0.6480   27.810   0.8199   26.430   1.0040 1.382000 1.296000 
1 1 1   12    6   38 o   24.490   0.6188   24.760   0.8731   24.210   0.8772 0.5508000 1.238000 
1 1 1   12    6   39 o   22.610   0.6566   22.060   0.9646   23.160   0.8912 -1.100000 1.313000 
1 1 1   12    6   40 o   16.270   0.9030   16.320   1.2700   16.210   1.2840 0.1050000 1.806000 
1 1 1   12    6   41 o   49.360   0.3758   49.860   0.5618   48.850   0.4993 1.006000 0.7516000 
1 1 1   12    6   42 o   46.390   0.3840   46.610   0.5779   46.160   0.5058 0.4536000 0.7680000 
1 1 1   12    6   43 o   48.830   0.4269   47.800   0.5712   49.850   0.6345 -2.052000 0.8537000 
1 1 1   12    6   44 o   16.340   0.9082   16.100   1.3020   16.580   1.2660 -0.4801000 1.816000 
1 1 1   12    6   45 o   56.620   0.3645   56.280   0.4921   56.970   0.5378 -0.6904000 0.7290000 
1 1 1   12    6   46 o   39.880   0.4636   40.120   0.7240   39.650   0.5793 0.4696000 0.9273000 
1 1 1   12    6   47 o   16.110   1.0500   16.440   1.5060   15.780   1.4630 0.6560000 2.100000 
1 1 1   12    6   48 o   36.240   0.5897   36.530   0.9489   35.940   0.7004 0.5892000 1.179000 
1 1 1   12    6   49 o   45.390   0.5818   45.770   0.8514   45.010   0.7930 0.7601000 1.164000 
1 1 1   12    6   50 o   12.660   2.4990   12.660   2.4990  ?   ?       ?      ? 
1 1 1   12    6   51 o   27.530   0.7429   26.230   1.1190   28.830   0.9774 -2.601000 1.486000 
1 1 1   12    6   52 o   5.6370   2.4860  ?   ?    5.6370   2.4860      ?      ? 
1 1 1   12    6   53 o   6.5180   1.7790   4.8110   2.2870   8.2250   2.7250 -3.415000 3.558000 
1 1 1   12    6   54 o   14.840   1.2050   14.550   1.8350   15.120   1.5630 -0.5726000 2.410000 
1 1 1   12    6   55 o   30.880   0.8289   30.800   0.9023   30.960   1.3910 -0.1626000 1.658000 
1 1 1   12    6   56 o   21.590   0.9931   22.210   1.1060   20.970   1.6500 1.238000 1.986000 
1 1 1   12    6   57 o   25.720   1.6920  ?   ?    25.720   1.6920      ?      ? 
1 1 1   12    6   58 o   13.760   1.4390   11.680   1.8640   15.840   2.1920 -4.160000 2.877000 
1 1 1   12    6   59 o   5.9240   1.7740   4.7400   2.0680   7.1080   2.8840 -2.368000 3.549000 
1 1 1   12    6   60 o   6.2620   1.4430   3.5120   1.7590   9.0120   2.2890 -5.499000 2.886000 
1 1 1   12    6   61 o   8.1210   2.3420  ?   ?    8.1210   2.3420      ?      ? 
1 1 1   12    7    0 o  123.900   0.9359  123.900   0.9359  123.900   0.9359 0.000000 0.000000 
1 1 1   12    7    1 o   63.480   0.3734   63.880   0.4898   63.080   0.5636 0.8036000 0.7467000 
1 1 1   12    7    2 o  196.800   0.8881  195.700   1.2490  197.900   1.2630 -2.217000 1.776000 
1 1 1   12    7    3 o   76.370   0.3853   76.080   0.5433   76.660   0.5466 -0.5782000 0.7707000 
1 1 1   12    7    4 o   43.460   0.3254   44.500   0.5163   42.430   0.3962 2.072000 0.6508000 
1 1 1   12    7    5 f   80.230   0.4007   80.210   0.5621   80.260   0.5711 -0.4626000E-01 0.8014000 
1 1 1   12    7    6 o   77.330   0.3895   76.980   0.5474   77.680   0.5543 -0.7003000 0.7790000 
1 1 1   12    7    7 o   89.880   0.4361   90.960   0.6233   88.810   0.6100 2.148000 0.8721000 
1 1 1   12    7    8 o  141.700   0.6486  141.400   0.9149  142.000   0.9196 -0.6199000 1.297000 
1 1 1   12    7    9 o   94.000   0.4520   92.960   0.6322   95.050   0.6461 -2.095000 0.9040000 
1 1 1   12    7   10 o  117.900   0.5487  117.300   0.7721  118.500   0.7799 -1.201000 1.097000 
1 1 1   12    7   11 o   34.000   0.3635   33.880   0.5112   34.130   0.5170 -0.2426000 0.7270000 
1 1 1   12    7   12 o  121.900   0.5658  121.400   0.7964  122.400   0.8040 -0.9981000 1.132000 
1 1 1   12    7   13 o   93.730   0.4900   93.180   0.7389   94.290   0.6439 -1.117000 0.9801000 
1 1 1   12    7   14 o  148.200   0.7320  148.000   1.1050  148.500   0.9600 -0.4924000 1.464000 
1 1 1   12    7   15 o   63.060   0.3871   62.880   0.5889   63.240   0.5026 -0.3688000 0.7742000 
1 1 1   12    7   16 o  176.400   0.8641  175.000   1.2980  177.900   1.1410 -2.867000 1.728000 
1 1 1   12    7   17 o  189.600   0.9273  189.600   1.4020  189.600   1.2140 0.1201000E-01 1.855000 
1 1 1   12    7   18 o   98.770   0.5133   98.230   0.7728   99.300   0.6759 -1.068000 1.027000 
1 1 1   12    7   19 o  127.000   0.5899  125.600   0.8271  128.300   0.8413 -2.674000 1.180000 
1 1 1   12    7   20 o   72.700   0.3886   72.330   0.5519   73.070   0.5472 -0.7377000 0.7772000 
1 1 1   12    7   21 o  100.400   0.4834  101.100   0.6894   99.700   0.6778 1.354000 0.9668000 
1 1 1   12    7   22 o   52.500   0.3582   52.480   0.5166   52.530   0.4964 -0.4453000E-01 0.7164000 
1 1 1   12    7   23 o  138.300   0.6387  138.300   0.9048  138.200   0.9016 0.1143000 1.277000 
1 1 1   12    7   24 o   70.330   0.3956   70.660   0.5673   70.000   0.5514 0.6587000 0.7911000 
1 1 1   12    7   25 f   53.510   0.3921   54.330   0.5644   52.690   0.5444 1.643000 0.7841000 
1 1 1   12    7   26 o  144.700   0.6695  144.400   0.9460  145.000   0.9478 -0.5398000 1.339000 
1 1 1   12    7   27 o   71.880   0.4499   71.640   0.6855   72.130   0.5828 -0.4817000 0.8998000 
1 1 1   12    7   28 o   91.950   0.5100   92.030   0.7758   91.880   0.6621 0.1514000 1.020000 
1 1 1   12    7   29 o   97.950   0.5308   97.380   0.8013   98.530   0.6964 -1.158000 1.062000 
1 1 1   12    7   30 o  104.800   0.5579  104.300   0.8436  105.300   0.7303 -1.008000 1.116000 
1 1 1   12    7   31 o  131.400   0.6178  131.700   0.8762  131.100   0.8711 0.6623000 1.236000 
1 1 1   12    7   32 o   32.070   0.5493   31.340   0.7984   32.790   0.7547 -1.448000 1.099000 
1 1 1   12    7   33 o   25.150   0.6660   25.910   0.9479   24.400   0.9359 1.509000 1.332000 
1 1 1   12    7   34 o   87.640   0.4583   88.490   0.6557   86.790   0.6406 1.701000 0.9167000 
1 1 1   12    7   35 o   39.940   0.4559   39.700   0.6543   40.180   0.6351 -0.4828000 0.9118000 
1 1 1   12    7   36 o   57.470   0.4041   57.170   0.5715   57.780   0.5715 -0.6055000 0.8082000 
1 1 1   12    7   37 o   39.290   0.4524   39.500   0.6383   39.070   0.6412 0.4346000 0.9047000 
1 1 1   12    7   38 o   43.300   0.4239   43.010   0.6095   43.580   0.5894 -0.5732000 0.8479000 
1 1 1   12    7   39 o   44.790   0.3909   44.870   0.5859   44.720   0.5178 0.1500000 0.7819000 
1 1 1   12    7   40 o   17.340   0.8428   16.820   1.2950   17.870   1.0790 -1.056000 1.686000 
1 1 1   12    7   41 o   38.020   0.4309   37.850   0.6448   38.180   0.5717 -0.3242000 0.8618000 
1 1 1   12    7   42 o   52.100   0.3915   51.770   0.5583   52.440   0.5489 -0.6684000 0.7829000 
1 1 1   12    7   43 o   57.290   0.4257   57.110   0.5615   57.460   0.6400 -0.3592000 0.8514000 
1 1 1   12    7   44 f   8.8380   1.5960   7.6460   2.4320   10.030   2.0670 -2.385000 3.192000 
1 1 1   12    7   45 o   22.130   0.6785   21.380   0.9936   22.870   0.9241 -1.496000 1.357000 
1 1 1   12    7   46 o   16.650   0.8689   16.640   1.2450   16.660   1.2120 -0.2534000E-01 1.738000 
1 1 1   12    7   47 o   7.4280   1.6010   10.410   2.4720   4.4440   2.0340 5.967000 3.201000 
1 1 1   12    7   48 o   14.320   1.2580   15.550   1.6440   13.090   1.9050 2.462000 2.517000 
1 1 1   12    7   49 o   60.240   0.5501   61.950   0.8073   58.540   0.7473 3.408000 1.100000 
1 1 1   12    7   50 o   28.100   0.7827   27.930   1.1730   28.270   1.0370 -0.3313000 1.565000 
1 1 1   12    7   51 o   26.040   0.8181   25.760   1.1960   26.330   1.1160 -0.5668000 1.636000 
1 1 1   12    7   52 o   21.410   1.4450  ?   ?    21.410   1.4450      ?      ? 
1 1 1   12    7   53 o   28.760   0.7392   28.860   1.0700   28.670   1.0200 0.1875000 1.478000 
1 1 1   12    7   54 o   14.380   1.3670   13.240   2.1620   15.520   1.6720 -2.280000 2.733000 
1 1 1   12    7   55 f   34.300   0.6189   35.070   0.9268   33.530   0.8206 1.542000 1.238000 
1 1 1   12    7   56 o   18.490   1.2980   17.380   1.4290   19.590   2.1670 -2.206000 2.595000 
1 1 1   12    7   57 o   16.960   2.7840  ?   ?    16.960   2.7840      ?      ? 
1 1 1   12    7   58 o   16.330   1.3070   15.660   1.4840   17.010   2.1510 -1.355000 2.613000 
1 1 1   12    7   59 o   5.1940   1.6660   5.1770   2.2140   5.2110   2.4900 -0.3376000E-01 3.332000 
1 1 1   12    7   60 o   17.220   1.3570   22.280   1.1900   12.150   2.4400 10.14000 2.715000 
1 1 1   12    7   61 o   5.9890   1.7620   6.9320   2.6860   5.0460   2.2810 1.886000 3.524000 
1 1 1   12    7   62 o   9.7120   2.1600  ?   ?    9.7120   2.1600      ?      ? 
1 1 1   12    8    0 o   57.830   0.4757   57.830   0.4757   57.830   0.4757 0.000000 0.000000 
1 1 1   12    8    1 o   20.200   0.5180   19.450   0.7456   20.940   0.7192 -1.483000 1.036000 
1 1 1   12    8    2 o  110.600   0.6002  109.900   0.8422  111.300   0.8553 -1.434000 1.200000 
1 1 1   12    8    3 o   15.010   0.6529   14.720   0.9432   15.300   0.9029 -0.5733000 1.306000 
1 1 1   12    8    4 o  117.900   0.5492  118.100   0.7792  117.700   0.7741 0.4029000 1.098000 
1 1 1   12    8    5 o   79.990   0.4016   80.230   0.5690   79.740   0.5668 0.4881000 0.8031000 
1 1 1   12    8    6 o   85.840   0.4587   85.980   0.6962   85.700   0.5974 0.2812000 0.9174000 
1 1 1   12    8    7 o   64.230   0.3549   63.960   0.4997   64.500   0.5040 -0.5376000 0.7097000 
1 1 1   12    8    8 o  125.400   0.5802  125.100   0.8201  125.600   0.8211 -0.4621000 1.160000 
1 1 1   12    8    9 o  129.000   0.5962  129.700   0.8478  128.400   0.8384 1.381000 1.192000 
1 1 1   12    8   10 o   81.920   0.4108   81.740   0.5798   82.100   0.5822 -0.3570000 0.8217000 
1 1 1   12    8   11 o  136.200   0.6269  135.800   0.8845  136.600   0.8886 -0.8342000 1.254000 
1 1 1   12    8   12 f  168.200   0.7644  168.800   1.0850  167.600   1.0770 1.119000 1.529000 
1 1 1   12    8   13 o  111.000   0.5230  110.600   0.7383  111.500   0.7408 -0.8432000 1.046000 
1 1 1   12    8   14 o   86.460   0.4640   87.390   0.7070   85.530   0.6010 1.865000 0.9280000 
1 1 1   12    8   15 o   31.010   0.4120   30.760   0.5926   31.270   0.5727 -0.5111000 0.8241000 
1 1 1   12    8   16 o  384.000   1.7180  383.000   2.4240  384.900   2.4360 -1.895000 3.437000 
1 1 1   12    8   17 o  200.200   0.9053  201.000   1.2860  199.400   1.2750 1.611000 1.811000 
1 1 1   12    8   18 o  202.900   0.9170  201.900   1.2910  203.900   1.3030 -1.996000 1.834000 
1 1 1   12    8   19 o   56.670   0.3585   56.610   0.5061   56.730   0.5077 -0.1173000 0.7169000 
1 1 1   12    8   20 f   64.410   0.3741   63.970   0.5342   64.860   0.5237 -0.8852000 0.7481000 
1 1 1   12    8   21 o  158.200   0.7233  158.500   1.0250  157.900   1.0200 0.5563000 1.447000 
1 1 1   12    8   22 o  194.600   0.8815  194.400   1.2450  194.900   1.2480 -0.5116000 1.763000 
1 1 1   12    8   23 f   70.120   0.3973   69.030   0.5649   71.220   0.5589 -2.189000 0.7946000 
1 1 1   12    8   24 o  110.000   0.5267  109.400   0.7439  110.500   0.7459 -1.058000 1.053000 
1 1 1   12    8   25 o   55.720   0.4244   55.920   0.6521   55.520   0.5433 0.3980000 0.8488000 
1 1 1   12    8   26 o   57.480   0.4294   56.870   0.6584   58.100   0.5515 -1.229000 0.8589000 
1 1 1   12    8   27 o  136.300   0.6875  136.400   1.0420  136.200   0.8976 0.2957000 1.375000 
1 1 1   12    8   28 o   48.930   0.4239   48.790   0.5978   49.070   0.6011 -0.2811000 0.8478000 
1 1 1   12    8   29 o  108.100   0.5275  108.100   0.7470  108.000   0.7449 0.1218000 1.055000 
1 1 1   12    8   30 o   86.000   0.4520   86.410   0.6422   85.590   0.6361 0.8214000 0.9039000 
1 1 1   12    8   31 o  124.800   0.5916  124.400   0.8344  125.200   0.8390 -0.7888000 1.183000 
1 1 1   12    8   32 o   24.330   0.6888   23.960   0.9769   24.700   0.9714 -0.7389000 1.378000 
1 1 1   12    8   33 o   46.650   0.4322   46.780   0.6140   46.520   0.6084 0.2524000 0.8643000 
1 1 1   12    8   34 o   37.180   0.4911   36.380   0.7083   37.990   0.6806 -1.608000 0.9823000 
1 1 1   12    8   35 o   56.550   0.4086   57.130   0.5763   55.970   0.5793 1.166000 0.8171000 
1 1 1   12    8   36 o   68.040   0.4788   67.190   0.6685   68.880   0.6856 -1.696000 0.9576000 
1 1 1   12    8   37 o   61.070   0.3826   61.280   0.5711   60.860   0.5093 0.4194000 0.7652000 
1 1 1   12    8   38 o   48.970   0.3871   49.520   0.5735   48.410   0.5202 1.113000 0.7742000 
1 1 1   12    8   39 o   49.230   0.3878   49.260   0.5746   49.210   0.5209 0.4830000E-01 0.7756000 
1 1 1   12    8   40 o   6.4220   1.7050   5.4190   2.3710   7.4260   2.4520 -2.007000 3.411000 
1 1 1   12    8   41 o   20.290   0.7642   20.140   1.1080   20.440   1.0530 -0.2959000 1.528000 
1 1 1   12    8   42 o   43.120   0.4290   44.210   0.6055   42.030   0.6079 2.186000 0.8579000 
1 1 1   12    8   43 o   60.970   0.4930   60.810   0.5664   61.120   0.8072 -0.3184000 0.9860000 
1 1 1   12    8   44 o   14.470   1.0550   14.000   1.5650   14.940   1.4160 -0.9340000 2.111000 
1 1 1   12    8   45 o   22.860   0.6712   23.060   0.9579   22.660   0.9406 0.4040000 1.342000 
1 1 1   12    8   46 o   9.6350   1.5530   8.1520   2.4090   11.120   1.9600 -2.966000 3.106000 
1 1 1   12    8   47 o   45.540   0.4142   46.160   0.5854   44.920   0.5863 1.239000 0.8285000 
1 1 1   12    8   48 o   8.2730   1.5830   5.4410   2.5070   11.110   1.9330 -5.664000 3.165000 
1 1 1   12    8   49 o   19.640   0.8762   19.960   1.2470   19.330   1.2310 0.6269000 1.752000 
1 1 1   12    8   50 o   5.0170   1.5800   5.9760   2.4890   4.0570   1.9470 1.919000 3.160000 
1 1 1   12    8   51 o   9.0460   1.8450   7.7950   2.9440   10.300   2.2230 -2.502000 3.689000 
1 1 1   12    8   52 o   14.630   2.1090  ?   ?    14.630   2.1090      ?      ? 
1 1 1   12    8   53 o   6.6530   1.8410   8.3620   2.8690   4.9440   2.3080 3.418000 3.682000 
1 1 1   12    8   54 o   10.670   1.6990   13.730   2.0660   7.6050   2.6980 6.125000 3.398000 
1 1 1   12    8   55 o   22.390   1.3880   22.390   1.3880  ?   ?       ?      ? 
1 1 1   12    8   56 f   18.360   1.0050   18.690   1.4060   18.030   1.4360 0.6583000 2.010000 
1 1 1   12    8   57 o   22.190   1.1360  ?   ?    22.190   1.1360      ?      ? 
1 1 1   12    8   58 o   21.290   1.1010   21.550   1.1840   21.030   1.8570 0.5167000 2.203000 
1 1 1   12    8   59 o   9.0510   2.1080   7.3770   2.5670   10.720   3.3460 -3.348000 4.217000 
1 1 1   12    8   60 f   9.4600   1.8540   10.960   1.8080   7.9570   3.2380 3.005000 3.709000 
1 1 1   12    8   61 o   6.6100   1.8960   6.6010   2.6010   6.6190   2.7590 -0.1752000E-01 3.792000 
1 1 1   12    8   62 o   5.1730   1.6660   3.8720   1.9200   6.4740   2.7220 -2.603000 3.331000 
1 1 1   12    8   63 o   5.2500   2.2380  ?   ?    5.2500   2.2380      ?      ? 
1 1 1   12    9    0 o   5.8550   1.9650   5.8550   1.9650   5.8550   1.9650 0.000000 0.000000 
1 1 1   12    9    1 o  125.700   0.5819  125.900   0.8242  125.400   0.8216 0.4650000 1.164000 
1 1 1   12    9    2 o   98.770   0.4731   97.840   0.6638   99.700   0.6742 -1.858000 0.9461000 
1 1 1   12    9    3 f  154.100   0.7025  153.800   0.9922  154.300   0.9947 -0.4411000 1.405000 
1 1 1   12    9    4 o  147.400   0.6745  147.600   0.9562  147.100   0.9516 0.5766000 1.349000 
1 1 1   12    9    5 o   48.550   0.3344   48.810   0.4755   48.290   0.4705 0.5154000 0.6689000 
1 1 1   12    9    6 o   49.930   0.3278   50.220   0.4640   49.640   0.4633 0.5805000 0.6557000 
1 1 1   12    9    7 o   64.430   0.4200   64.490   0.5946   64.380   0.5935 0.1064000 0.8401000 
1 1 1   12    9    8 o  118.300   0.5521  117.800   0.7781  118.800   0.7834 -1.036000 1.104000 
1 1 1   12    9    9 o   41.280   0.3476   42.080   0.4920   40.470   0.4910 1.606000 0.6951000 
1 1 1   12    9   10 o  207.000   0.9339  206.100   1.3150  207.900   1.3270 -1.800000 1.868000 
1 1 1   12    9   11 o  112.700   0.5304  112.900   0.7528  112.500   0.7474 0.4303000 1.061000 
1 1 1   12    9   12 o  146.700   0.6725  147.800   0.9586  145.500   0.9433 2.337000 1.345000 
1 1 1   12    9   13 o   43.490   0.3534   44.210   0.5003   42.770   0.4993 1.437000 0.7069000 
1 1 1   12    9   14 o  201.900   0.9122  200.800   1.2840  202.900   1.2970 -2.117000 1.824000 
1 1 1   12    9   15 o  175.200   0.7963  174.000   1.1190  176.300   1.1330 -2.286000 1.593000 
1 1 1   12    9   16 o  232.600   1.0480  233.000   1.4840  232.300   1.4790 0.7632000 2.095000 
1 1 1   12    9   17 o   88.720   0.4427   87.470   0.6196   89.960   0.6324 -2.489000 0.8854000 
1 1 1   12    9   18 o  185.300   0.8407  184.700   1.1850  185.900   1.1930 -1.275000 1.681000 
1 1 1   12    9   19 o   54.280   0.4240   53.270   0.6013   55.290   0.5979 -2.024000 0.8479000 
1 1 1   12    9   20 o   49.160   0.3668   49.290   0.5234   49.040   0.5140 0.2502000 0.7336000 
1 1 1   12    9   21 o  168.400   0.7676  169.700   1.0940  167.100   1.0770 2.596000 1.535000 
1 1 1   12    9   22 o  188.700   0.8565  187.800   1.2060  189.600   1.2160 -1.862000 1.713000 
1 1 1   12    9   23 o  129.700   0.6996  130.200   0.9938  129.300   0.9849 0.9423000 1.399000 
1 1 1   12    9   24 o  116.900   0.5996  116.700   0.9090  117.100   0.7823 -0.4101000 1.199000 
1 1 1   12    9   25 o   53.470   0.3936   52.080   0.5608   54.860   0.5524 -2.781000 0.7871000 
1 1 1   12    9   26 o   71.550   0.4113   70.830   0.5806   72.280   0.5826 -1.448000 0.8225000 
1 1 1   12    9   27 o   87.730   0.4559   87.650   0.6459   87.810   0.6436 -0.1629000 0.9118000 
1 1 1   12    9   28 o  205.000   0.9312  205.800   1.3220  204.200   1.3120 1.683000 1.862000 
1 1 1   12    9   29 o  173.500   0.7952  173.200   1.1220  173.800   1.1270 -0.6259000 1.590000 
1 1 1   12    9   30 o   85.630   0.4527   85.510   0.6396   85.760   0.6408 -0.2537000 0.9054000 
1 1 1   12    9   31 o   89.800   0.5048   88.150   0.6517   91.450   0.7710 -3.302000 1.010000 
1 1 1   12    9   32 o   62.990   0.4143   63.670   0.5857   62.300   0.5861 1.371000 0.8286000 
1 1 1   12    9   33 o   77.490   0.4340   77.740   0.6168   77.240   0.6107 0.5048000 0.8680000 
1 1 1   12    9   34 o  109.700   0.5064  109.600   0.7556  109.800   0.6744 -0.1513000 1.013000 
1 1 1   12    9   35 o   17.480   0.8895   18.520   1.2570   16.440   1.2590 2.082000 1.779000 
1 1 1   12    9   36 o   36.160   0.4719   36.330   0.6993   35.980   0.6337 0.3574000 0.9437000 
1 1 1   12    9   37 o   64.690   0.4074   64.620   0.5798   64.760   0.5725 -0.1416000 0.8148000 
1 1 1   12    9   38 o   25.150   0.6393   26.070   0.8829   24.230   0.9248 1.840000 1.279000 
1 1 1   12    9   39 o   36.260   0.4797   35.890   0.6938   36.630   0.6626 -0.7369000 0.9594000 
1 1 1   12    9   40 o   16.090   1.0360   17.210   1.4630   14.980   1.4660 2.231000 2.071000 
1 1 1   12    9   41 o   16.490   0.9560   15.930   1.4110   17.040   1.2900 -1.117000 1.912000 
1 1 1   12    9   42 o   36.950   0.5225   35.890   0.6960   38.010   0.7795 -2.118000 1.045000 
1 1 1   12    9   43 o   27.860   0.5879   27.350   0.8565   28.380   0.8056 -1.025000 1.176000 
1 1 1   12    9   44 o   20.120   0.7739   19.880   1.1200   20.360   1.0690 -0.4846000 1.548000 
1 1 1   12    9   45 o   19.730   0.7974   19.320   1.1480   20.140   1.1070 -0.8264000 1.595000 
1 1 1   12    9   46 o   51.180   0.4121   51.370   0.5851   50.980   0.5805 0.3969000 0.8242000 
1 1 1   12    9   47 o   43.350   0.4368   43.190   0.6232   43.510   0.6123 -0.3260000 0.8736000 
1 1 1   12    9   48 o   37.620   0.5004   36.690   0.7631   38.550   0.6474 -1.863000 1.001000 
1 1 1   12    9   49 f   24.000   0.7176   24.370   1.0860   23.630   0.9384 0.7424000 1.435000 
1 1 1   12    9   50 o   15.640   1.4390   20.190   1.2240   11.100   2.6050 9.090000 2.878000 
1 1 1   12    9   51 o   13.700   1.4030   10.570   2.3950   16.820   1.4630 -6.243000 2.807000 
1 1 1   12    9   52 o   28.800   0.6905   29.570   1.0410   28.030   0.9075 1.546000 1.381000 
1 1 1   12    9   53 f   27.460   0.7953   28.030   1.1420   26.890   1.1070 1.136000 1.591000 
1 1 1   12    9   54 o   17.250   1.1580   17.130   1.6690   17.370   1.6060 -0.2459000 2.316000 
1 1 1   12    9   55 o   10.360   1.9110   10.980   2.6540   9.7460   2.7500 1.235000 3.822000 
1 1 1   12    9   56 o   7.8850   1.8570   7.1870   2.6310   8.5830   2.6200 -1.396000 3.713000 
1 1 1   12    9   58 f   27.140   0.7037   27.170   1.0370   27.120   0.9521 0.4975000E-01 1.407000 
1 1 1   12    9   59 o   12.470   1.9250   14.250   1.8200   10.690   3.3930 3.560000 3.850000 
1 1 1   12    9   60 f   13.210   3.2450  ?   ?    13.210   3.2450      ?      ? 
1 1 1   12    9   61 o   10.240   2.2510   11.230   3.0570   9.2510   3.3060 1.979000 4.503000 
1 1 1   12    9   62 o   7.4590   2.0700   6.7680   2.8460   8.1500   3.0080 -1.382000 4.140000 
1 1 1   12    9   63 o   9.1790   2.0420   10.180   2.8410   8.1800   2.9340 1.998000 4.084000 
1 1 1   12   10    0 o   26.210   0.7234   26.210   0.7234   26.210   0.7234 0.000000 0.000000 
1 1 1   12   10    1 o  100.300   0.4802  101.100   0.6844   99.570   0.6739 1.512000 0.9605000 
1 1 1   12   10    2 o   94.560   0.4342   95.250   0.5848   93.880   0.6421 1.371000 0.8685000 
1 1 1   12   10    3 o   65.170   0.3633   64.390   0.5094   65.950   0.5182 -1.558000 0.7266000 
1 1 1   12   10    4 o   90.250   0.4415   89.890   0.6236   90.610   0.6253 -0.7172000 0.8831000 
1 1 1   12   10    5 o   53.150   0.3420   52.810   0.4857   53.480   0.4816 -0.6681000 0.6840000 
1 1 1   12   10    6 o   50.120   0.3231   49.970   0.4326   50.260   0.4800 -0.2934000 0.6461000 
1 1 1   12   10    7 o   57.240   0.3800   57.180   0.4920   57.300   0.5792 -0.1139000 0.7600000 
1 1 1   12   10    8 o   62.380   0.3382   61.990   0.4473   62.780   0.5073 -0.7932000 0.6764000 
1 1 1   12   10    9 o  107.800   0.4843  107.400   0.6430  108.200   0.7242 -0.8134000 0.9685000 
1 1 1   12   10   10 o  172.500   0.7443  171.600   0.9867  173.500   1.1150 -1.887000 1.489000 
1 1 1   12   10   11 o   63.340   0.3460   62.610   0.4596   64.070   0.5173 -1.458000 0.6920000 
1 1 1   12   10   12 o   48.660   0.3280   49.330   0.4458   47.990   0.4812 1.341000 0.6560000 
1 1 1   12   10   13 o  106.300   0.4818  106.100   0.6420  106.500   0.7187 -0.4160000 0.9637000 
1 1 1   12   10   14 o  117.300   0.5516  117.700   0.7824  117.000   0.7778 0.6763000 1.103000 
1 1 1   12   10   15 o   79.010   0.4111   78.970   0.5826   79.050   0.5802 -0.8157000E-01 0.8222000 
1 1 1   12   10   16 o  114.600   0.5412  114.500   0.7656  114.600   0.7653 -0.1744000 1.082000 
1 1 1   12   10   17 o  124.100   0.5802  123.600   0.8188  124.600   0.8222 -1.008000 1.160000 
1 1 1   12   10   18 o   53.270   0.4380   53.940   0.6231   52.600   0.6157 1.345000 0.8760000 
1 1 1   12   10   19 o   67.670   0.3867   67.480   0.5497   67.860   0.5441 -0.3797000 0.7734000 
1 1 1   12   10   20 f   79.330   0.4489   79.110   0.6800   79.540   0.5864 -0.4359000 0.8979000 
1 1 1   12   10   21 o  106.500   0.6607  106.800   1.0250  106.200   0.8334 0.5400000 1.321000 
1 1 1   12   10   22 o   93.540   0.4662   94.090   0.6616   92.980   0.6569 1.116000 0.9324000 
1 1 1   12   10   23 o  152.900   0.7033  153.000   0.9950  152.900   0.9942 0.1663000 1.407000 
1 1 1   12   10   24 o   75.510   0.4802   73.930   0.6728   77.090   0.6853 -3.164000 0.9604000 
1 1 1   12   10   25 o  112.600   0.5401  110.600   0.7527  114.600   0.7748 -3.944000 1.080000 
1 1 1   12   10   26 o   69.790   0.4121   69.940   0.5833   69.630   0.5824 0.3061000 0.8243000 
1 1 1   12   10   27 o   80.500   0.4393   80.620   0.6203   80.370   0.6221 0.2451000 0.8786000 
1 1 1   12   10   28 o   85.810   0.4557   85.870   0.6424   85.750   0.6465 0.1161000 0.9114000 
1 1 1   12   10   29 o   30.860   0.6265   29.100   0.9859   32.620   0.7732 -3.519000 1.253000 
1 1 1   12   10   30 o   77.340   0.4325   77.410   0.6136   77.280   0.6098 0.1304000 0.8651000 
1 1 1   12   10   31 o   37.730   0.4682   37.590   0.7013   37.870   0.6205 -0.2784000 0.9364000 
1 1 1   12   10   32 o   27.930   0.5911   27.560   0.9046   28.310   0.7611 -0.7568000 1.182000 
1 1 1   12   10   33 o   55.410   0.3964   54.660   0.5877   56.160   0.5320 -1.500000 0.7927000 
1 1 1   12   10   34 o   19.290   0.8140   19.050   1.2320   19.540   1.0640 -0.4865000 1.628000 
1 1 1   12   10   35 o   49.520   0.4548   50.580   0.5952   48.460   0.6879 2.111000 0.9096000 
1 1 1   12   10   36 o   19.550   0.8384   20.450   1.1500   18.640   1.2200 1.807000 1.677000 
1 1 1   12   10   37 o   30.300   0.5570   30.990   0.7888   29.620   0.7868 1.377000 1.114000 
1 1 1   12   10   38 o   64.890   0.4086   65.390   0.5825   64.400   0.5732 0.9932000 0.8172000 
1 1 1   12   10   39 o   14.620   1.1170   13.820   1.6780   15.410   1.4750 -1.597000 2.235000 
1 1 1   12   10   40 o   21.500   0.7450   22.260   1.0290   20.750   1.0780 1.503000 1.490000 
1 1 1   12   10   41 o   31.070   0.5521   30.370   0.7980   31.770   0.7632 -1.398000 1.104000 
1 1 1   12   10   42 o   58.470   0.4139   58.180   0.5889   58.770   0.5818 -0.5994000 0.8279000 
1 1 1   12   10   43 o   95.840   0.4900   95.820   0.6951   95.870   0.6909 -0.4525000E-01 0.9801000 
1 1 1   12   10   44 o   44.120   0.4420   44.160   0.6328   44.090   0.6172 0.6935000E-01 0.8839000 
1 1 1   12   10   45 o   26.600   0.6217   25.940   0.8965   27.250   0.8617 -1.308000 1.243000 
1 1 1   12   10   46 o   40.310   0.4682   40.440   0.6683   40.180   0.6560 0.2574000 0.9364000 
1 1 1   12   10   47 o   38.310   0.4806   38.990   0.6736   37.630   0.6857 1.360000 0.9611000 
1 1 1   12   10   48 o   17.330   1.0320   20.070   1.3440   14.580   1.5650 5.486000 2.063000 
1 1 1   12   10   49 o   37.870   0.4715   37.650   0.6598   38.090   0.6737 -0.4441000 0.9430000 
1 1 1   12   10   50 o   6.7900   1.8430   6.6790   2.6020   6.9020   2.6110 -0.2230000 3.686000 
1 1 1   12   10   51 o   20.990   0.8593   20.840   1.2390   21.140   1.1910 -0.2945000 1.719000 
1 1 1   12   10   52 o   9.2380   1.8490   7.2930   2.6060   11.180   2.6230 -3.892000 3.698000 
1 1 1   12   10   53 o   16.010   1.0270   16.650   1.3980   15.380   1.5040 1.272000 2.053000 
1 1 1   12   10   54 o   5.3160   1.6820   6.3090   2.6750   4.3220   2.0390 1.987000 3.364000 
1 1 1   12   10   55 o   17.840   1.2670   20.660   1.5060   15.030   2.0370 5.633000 2.533000 
1 1 1   12   10   57 o   8.2870   2.7500   8.2870   2.7500  ?   ?       ?      ? 
1 1 1   12   10   58 o   8.3830   1.9530   8.1020   2.7780   8.6640   2.7440 -0.5623000 3.905000 
1 1 1   12   10   59 o   10.800   1.6930   10.870   2.4800   10.740   2.3060 0.1244000 3.386000 
1 1 1   12   10   60 o   14.750   1.7790   14.750   1.7790  ?   ?       ?      ? 
1 1 1   12   10   61 o   8.2000   2.0900   7.9650   2.5290   8.4350   3.3290 -0.4694000 4.180000 
1 1 1   12   10   62 o   9.6700   2.0900   7.2550   2.9910   12.080   2.9190 -4.828000 4.180000 
1 1 1   12   10   63 o   8.5880   2.1690   8.5770   3.0560   8.6000   3.0780 -0.2363000E-01 4.337000 
1 1 1   12   11    0 o  161.900   1.0450  161.900   1.0450  161.900   1.0450 0.000000 0.000000 
1 1 1   12   11    1 o   80.370   0.4106   79.920   0.5754   80.820   0.5858 -0.8972000 0.8211000 
1 1 1   12   11    2 o   51.880   0.3518   52.640   0.4974   51.130   0.4975 1.509000 0.7035000 
1 1 1   12   11    3 f  113.400   0.5341  113.000   0.7515  113.900   0.7590 -0.9326000 1.068000 
1 1 1   12   11    4 o  132.000   0.6108  132.600   0.8683  131.300   0.8594 1.227000 1.222000 
1 1 1   12   11    5 o  113.200   0.5337  112.800   0.7515  113.500   0.7582 -0.7843000 1.067000 
1 1 1   12   11    6 o   48.550   0.3526   48.800   0.4935   48.300   0.5038 0.4929000 0.7052000 
1 1 1   12   11    7 o   66.260   0.3958   66.590   0.5231   65.930   0.5941 0.6594000 0.7916000 
1 1 1   12   11    8 o  116.300   0.5891  117.500   0.7806  115.000   0.8825 2.472000 1.178000 
1 1 1   12   11    9 o   68.300   0.4033   68.480   0.5346   68.130   0.6041 0.3448000 0.8067000 
1 1 1   12   11   10 o   73.690   0.3923   73.500   0.5542   73.880   0.5555 -0.3737000 0.7846000 
1 1 1   12   11   11 o   10.340   1.2130   12.990   1.3210   7.6860   2.0340 5.303000 2.425000 
1 1 1   12   11   12 o  147.500   0.6780  148.000   0.9622  147.000   0.9555 0.9648000 1.356000 
1 1 1   12   11   13 o  202.300   0.9149  202.300   1.2940  202.400   1.2930 -0.1121000 1.830000 
1 1 1   12   11   14 f   83.880   0.4272   84.150   0.6079   83.610   0.6005 0.5400000 0.8545000 
1 1 1   12   11   15 o   55.580   0.3627   55.510   0.5159   55.650   0.5099 -0.1366000 0.7254000 
1 1 1   12   11   16 o   83.620   0.4607   83.450   0.6982   83.790   0.6013 -0.3421000 0.9214000 
1 1 1   12   11   17 o   42.190   0.4177   41.850   0.6454   42.530   0.5304 -0.6785000 0.8354000 
1 1 1   12   11   18 o   63.430   0.3800   63.670   0.5406   63.190   0.5343 0.4796000 0.7601000 
1 1 1   12   11   19 o  129.600   0.5722  129.600   0.7631  129.700   0.8528 -0.1142000 1.144000 
1 1 1   12   11   20 o   47.870   0.4102   47.890   0.5392   47.860   0.6182 0.3133000E-01 0.8203000 
1 1 1   12   11   21 o   83.830   0.4123   83.630   0.5467   84.040   0.6174 -0.4085000 0.8246000 
1 1 1   12   11   22 o  110.200   0.6137  110.900   0.8725  109.500   0.8632 1.448000 1.227000 
1 1 1   12   11   23 o  128.000   0.6506  130.100   0.9958  126.000   0.8374 4.106000 1.301000 
1 1 1   12   11   24 o   56.400   0.3977   55.750   0.5606   57.050   0.5644 -1.300000 0.7954000 
1 1 1   12   11   25 o  194.200   0.8819  193.100   1.2400  195.200   1.2540 -2.078000 1.764000 
1 1 1   12   11   26 o   60.510   0.4775   61.610   0.6735   59.410   0.6772 2.193000 0.9551000 
1 1 1   12   11   27 o  116.000   0.5295  116.100   0.7893  115.900   0.7060 0.1995000 1.059000 
1 1 1   12   11   28 o  100.700   0.4771  101.100   0.7140  100.300   0.6331 0.8060000 0.9543000 
1 1 1   12   11   29 o  140.800   0.6231  140.000   0.9246  141.700   0.8355 -1.677000 1.246000 
1 1 1   12   11   30 o   59.620   0.3923   59.460   0.5872   59.780   0.5204 -0.3279000 0.7847000 
1 1 1   12   11   31 o   91.680   0.4734   92.220   0.6709   91.150   0.6681 1.062000 0.9468000 
1 1 1   12   11   32 o   38.320   0.4840   38.700   0.6816   37.930   0.6873 0.7725000 0.9680000 
1 1 1   12   11   33 f   37.250   0.4965   37.240   0.7079   37.270   0.6965 -0.3206000E-01 0.9931000 
1 1 1   12   11   34 o   94.340   0.4801   94.720   0.6810   93.950   0.6770 0.7780000 0.9603000 
1 1 1   12   11   35 o   54.520   0.5150   55.070   0.5879   53.960   0.8457 1.105000 1.030000 
1 1 1   12   11   36 o   62.060   0.4115   62.070   0.5902   62.040   0.5735 0.3150000E-01 0.8230000 
1 1 1   12   11   37 o   65.590   0.4147   66.430   0.5875   64.750   0.5853 1.675000 0.8293000 
1 1 1   12   11   38 o   35.510   0.5047   35.650   0.7148   35.370   0.7126 0.2788000 1.009000 
1 1 1   12   11   39 o   36.610   0.4944   36.940   0.6967   36.280   0.7016 0.6607000 0.9888000 
1 1 1   12   11   40 o   36.700   0.4930   35.910   0.7084   37.490   0.6859 -1.575000 0.9860000 
1 1 1   12   11   41 o   75.850   0.4315   76.050   0.6135   75.660   0.6070 0.3903000 0.8630000 
1 1 1   12   11   42 o   12.200   1.6190   12.460   2.1870   11.950   2.3880 0.5052000 3.238000 
1 1 1   12   11   43 o   22.670   0.7608   22.650   1.0850   22.690   1.0670 -0.4174000E-01 1.522000 
1 1 1   12   11   44 o   25.470   0.6640   25.160   0.9542   25.790   0.9235 -0.6308000 1.328000 
1 1 1   12   11   45 o   10.760   1.5730   10.310   2.2990   11.210   2.1460 -0.8941000 3.145000 
1 1 1   12   11   46 o   6.1440   1.6960   7.5140   2.5890   4.7750   2.1900 2.738000 3.391000 
1 1 1   12   11   47 o   48.640   0.4372   48.710   0.6171   48.570   0.6195 0.1473000 0.8744000 
1 1 1   12   11   48 f   45.220   0.4542   45.580   0.6424   44.870   0.6423 0.7069000 0.9084000 
1 1 1   12   11   49 o   33.900   0.5328   33.410   0.7672   34.380   0.7396 -0.9703000 1.066000 
1 1 1   12   11   50 o   12.180   1.3700   14.410   1.5480   9.9560   2.2620 4.451000 2.741000 
1 1 1   12   11   51 o   40.290   0.5206   41.490   0.7281   39.090   0.7444 2.400000 1.041000 
1 1 1   12   11   52 o   21.730   0.8160   20.170   1.2240   23.280   1.0790 -3.110000 1.632000 
1 1 1   12   11   53 o   8.3540   1.6700   10.720   2.2610   5.9890   2.4590 4.730000 3.341000 
1 1 1   12   11   54 o   5.5190   1.6210   4.0220   1.9510   7.0150   2.5890 -2.993000 3.242000 
1 1 1   12   11   55 o   13.830   1.4620   14.390   2.3270   13.270   1.7710 1.116000 2.925000 
1 1 1   12   11   56 o   26.490   0.7905   25.970   1.1390   27.010   1.0970 -1.041000 1.581000 
1 1 1   12   11   57 o   5.2330   1.6740   4.3960   2.1190   6.0690   2.5920 -1.673000 3.348000 
1 1 1   12   11   58 o   9.0160   1.9780   8.1290   2.8700   9.9020   2.7240 -1.773000 3.957000 
1 1 1   12   11   59 o   6.1920   1.7980   7.4500   2.7700   4.9340   2.2940 2.516000 3.596000 
1 1 1   12   11   60 o   7.9020   1.8970   7.8960   2.7050   7.9090   2.6600 -0.1317000E-01 3.794000 
1 1 1   12   11   61 o   10.190   1.6530   11.760   2.1300   8.6310   2.5280 3.128000 3.306000 
1 1 1   12   11   62 o   5.7150   1.8120   4.6910   2.1110   6.7400   2.9450 -2.049000 3.623000 
1 1 1   12   12    0 o  113.700   1.0720  113.700   1.0720  113.700   1.0720 0.000000 0.000000 
1 1 1   12   12    1 o   66.580   0.5327   66.580   0.5327   66.580   0.5327 0.000000 0.000000 
1 1 1   12   12    2 o   44.420   0.5160   44.420   0.5160   44.420   0.5160 0.000000 0.000000 
1 1 1   12   12    3 o   91.530   0.6436   91.530   0.6436   91.530   0.6436 0.000000 0.000000 
1 1 1   12   12    4 o  189.900   1.2170  189.900   1.2170  189.900   1.2170 0.000000 0.000000 
1 1 1   12   12    5 o   56.220   0.5061   56.220   0.5061   56.220   0.5061 0.000000 0.000000 
1 1 1   12   12    6 o   17.210   0.9742   17.210   0.9742   17.210   0.9742 0.000000 0.000000 
1 1 1   12   12    7 o   82.030   0.5978   82.030   0.5978   82.030   0.5978 0.000000 0.000000 
1 1 1   12   12    8 o  130.100   0.8556  130.100   0.8556  130.100   0.8556 0.000000 0.000000 
1 1 1   12   12    9 o   83.610   0.6083   83.610   0.6083   83.610   0.6083 0.000000 0.000000 
1 1 1   12   12   10 o   89.430   0.6318   89.430   0.6318   89.430   0.6318 0.000000 0.000000 
1 1 1   12   12   11 o  162.600   1.0510  162.600   1.0510  162.600   1.0510 0.000000 0.000000 
1 1 1   12   12   12 o  320.800   2.3480  320.800   2.3480  320.800   2.3480 0.000000 0.000000 
1 1 1   12   12   13 o   58.090   0.6035   58.090   0.6035   58.090   0.6035 0.000000 0.000000 
1 1 1   12   12   14 o   86.590   0.7187   86.590   0.7187   86.590   0.7187 0.000000 0.000000 
1 1 1   12   12   15 o   51.020   0.5158   51.020   0.5158   51.020   0.5158 0.000000 0.000000 
1 1 1   12   12   16 o   34.380   0.5871   34.380   0.5871   34.380   0.5871 0.000000 0.000000 
1 1 1   12   12   17 o   7.1780   2.2520   7.1780   2.2520   7.1780   2.2520 0.000000 0.000000 
1 1 1   12   12   18 o   5.3800   2.1670   5.3800   2.1670   5.3800   2.1670 0.000000 0.000000 
1 1 1   12   12   19 o  140.300   0.9181  140.300   0.9181  140.300   0.9181 0.000000 0.000000 
1 1 1   12   12   20 o   62.500   0.6364   62.500   0.6364   62.500   0.6364 0.000000 0.000000 
1 1 1   12   12   21 o  111.000   0.8748  111.000   0.8748  111.000   0.8748 0.000000 0.000000 
1 1 1   12   12   22 o   11.670   1.9580   11.670   1.9580   11.670   1.9580 0.000000 0.000000 
1 1 1   12   12   23 o   6.1540   2.3260   6.1540   2.3260   6.1540   2.3260 0.000000 0.000000 
1 1 1   12   12   24 o   7.5040   2.3900   7.5040   2.3900   7.5040   2.3900 0.000000 0.000000 
1 1 1   12   12   25 o  140.100   0.8241  140.100   0.8241  140.100   0.8241 0.000000 0.000000 
1 1 1   12   12   26 o   59.380   0.5139   59.380   0.5139   59.380   0.5139 0.000000 0.000000 
1 1 1   12   12   27 o  143.900   0.9457  143.900   0.9457  143.900   0.9457 0.000000 0.000000 
1 1 1   12   12   28 o  163.800   1.0660  163.800   1.0660  163.800   1.0660 0.000000 0.000000 
1 1 1   12   12   29 o   89.790   0.6551   89.790   0.6551   89.790   0.6551 0.000000 0.000000 
1 1 1   12   12   30 o  115.800   0.7897  115.800   0.7897  115.800   0.7897 0.000000 0.000000 
1 1 1   12   12   31 o   26.620   0.9257   26.620   0.9257   26.620   0.9257 0.000000 0.000000 
1 1 1   12   12   32 o   9.8020   2.3840   9.8020   2.3840   9.8020   2.3840 0.000000 0.000000 
1 1 1   12   12   33 o   22.950   1.0860   22.950   1.0860   22.950   1.0860 0.000000 0.000000 
1 1 1   12   12   34 o   48.320   0.6122   48.320   0.6122   48.320   0.6122 0.000000 0.000000 
1 1 1   12   12   35 o   15.580   2.3230   15.580   2.3230   15.580   2.3230 0.000000 0.000000 
1 1 1   12   12   36 o   41.830   0.6597   41.830   0.6597   41.830   0.6597 0.000000 0.000000 
1 1 1   12   12   37 o   40.650   0.6716   40.650   0.6716   40.650   0.6716 0.000000 0.000000 
1 1 1   12   12   38 o   50.910   0.6088   50.910   0.6088   50.910   0.6088 0.000000 0.000000 
1 1 1   12   12   39 o   47.810   0.8659   47.810   0.8659   47.810   0.8659 0.000000 0.000000 
1 1 1   12   12   40 o   6.8550   2.5520   6.8550   2.5520   6.8550   2.5520 0.000000 0.000000 
1 1 1   12   12   41 f   11.460   2.4480   11.460   2.4480   11.460   2.4480 0.000000 0.000000 
1 1 1   12   12   42 o   79.440   0.7341   79.440   0.7341   79.440   0.7341 0.000000 0.000000 
1 1 1   12   12   43 o   16.530   1.4530   16.530   1.4530   16.530   1.4530 0.000000 0.000000 
1 1 1   12   12   44 o   23.520   1.0470   23.520   1.0470   23.520   1.0470 0.000000 0.000000 
1 1 1   12   12   45 o   15.220   1.6250   15.220   1.6250   15.220   1.6250 0.000000 0.000000 
1 1 1   12   12   46 o   63.290   0.6027   63.290   0.6027   63.290   0.6027 0.000000 0.000000 
1 1 1   12   12   47 o   9.9330   2.7490   9.9330   2.7490   9.9330   2.7490 0.000000 0.000000 
1 1 1   12   12   48 o   7.9980   2.6450   7.9980   2.6450   7.9980   2.6450 0.000000 0.000000 
1 1 1   12   12   49 o   62.180   0.6040   62.180   0.6040   62.180   0.6040 0.000000 0.000000 
1 1 1   12   12   50 o   6.5880   2.5050   6.5880   2.5050   6.5880   2.5050 0.000000 0.000000 
1 1 1   12   12   51 o   17.820   1.4890   17.820   1.4890   17.820   1.4890 0.000000 0.000000 
1 1 1   12   12   52 o   4.3240   2.0540   4.3240   2.0540   4.3240   2.0540 0.000000 0.000000 
1 1 1   12   12   53 o   15.810   1.5410   15.810   1.5410   15.810   1.5410 0.000000 0.000000 
1 1 1   12   12   54 o   13.060   1.9430   13.060   1.9430   13.060   1.9430 0.000000 0.000000 
1 1 1   12   12   55 o   20.440   1.2140   20.440   1.2140   20.440   1.2140 0.000000 0.000000 
1 1 1   12   12   56 o   17.970   1.5760   17.970   1.5760   17.970   1.5760 0.000000 0.000000 
1 1 1   12   12   57 o   7.8160   2.8680   7.8160   2.8680   7.8160   2.8680 0.000000 0.000000 
1 1 1   12   12   58 o   6.7990   2.7830   6.7990   2.7830   6.7990   2.7830 0.000000 0.000000 
1 1 1   12   12   59 o   9.3430   2.9230   9.3430   2.9230   9.3430   2.9230 0.000000 0.000000 
1 1 1   12   12   60 o   8.8150   2.8650   8.8150   2.8650   8.8150   2.8650 0.000000 0.000000 
1 1 1   12   12   61 o   21.020   1.2260   21.020   1.2260   21.020   1.2260 0.000000 0.000000 
1 1 1   12   12   62 o   5.0170   2.2290   5.0170   2.2290   5.0170   2.2290 0.000000 0.000000 
1 1 1   13    0    0 o   47.180   0.6568   47.180   0.6568   47.180   0.6568 0.000000 0.000000 
1 1 1   13    0    1 o   55.770   0.4746   55.770   0.4746   55.770   0.4746 0.000000 0.000000 
1 1 1   13    0    2 o   95.450   0.6439   95.450   0.6439   95.450   0.6439 0.000000 0.000000 
1 1 1   13    0    3 o   54.950   0.4639   54.950   0.4639   54.950   0.4639 0.000000 0.000000 
1 1 1   13    0    4 o   20.670   0.6523   20.670   0.6523   20.670   0.6523 0.000000 0.000000 
1 1 1   13    0    5 o   45.630   0.4525   45.630   0.4525   45.630   0.4525 0.000000 0.000000 
1 1 1   13    0    6 o  117.600   0.7728  117.600   0.7728  117.600   0.7728 0.000000 0.000000 
1 1 1   13    0    7 f   52.940   0.4548   52.940   0.4548   52.940   0.4548 0.000000 0.000000 
1 1 1   13    0    8 o   68.230   0.5069   68.230   0.5069   68.230   0.5069 0.000000 0.000000 
1 1 1   13    0    9 o   56.650   0.4690   56.650   0.4690   56.650   0.4690 0.000000 0.000000 
1 1 1   13    0   10 o   79.190   0.5602   79.190   0.5602   79.190   0.5602 0.000000 0.000000 
1 1 1   13    0   11 o   26.460   0.5794   26.460   0.5794   26.460   0.5794 0.000000 0.000000 
1 1 1   13    0   12 o  226.800   1.4430  226.800   1.4430  226.800   1.4430 0.000000 0.000000 
1 1 1   13    0   13 o   92.380   0.6311   92.380   0.6311   92.380   0.6311 0.000000 0.000000 
1 1 1   13    0   14 o   44.760   0.4684   44.760   0.4684   44.760   0.4684 0.000000 0.000000 
1 1 1   13    0   15 o   55.540   0.4765   55.540   0.4765   55.540   0.4765 0.000000 0.000000 
1 1 1   13    0   16 o  118.300   0.7794  118.300   0.7794  118.300   0.7794 0.000000 0.000000 
1 1 1   13    0   17 o   34.350   0.5171   34.350   0.5171   34.350   0.5171 0.000000 0.000000 
1 1 1   13    0   18 o   55.180   0.4828   55.180   0.4828   55.180   0.4828 0.000000 0.000000 
1 1 1   13    0   19 o   20.450   0.7991   20.450   0.7991   20.450   0.7991 0.000000 0.000000 
1 1 1   13    0   20 o  104.900   0.7038  104.900   0.7038  104.900   0.7038 0.000000 0.000000 
1 1 1   13    0   21 o  121.400   0.7983  121.400   0.7983  121.400   0.7983 0.000000 0.000000 
1 1 1   13    0   22 o   57.480   0.4926   57.480   0.4926   57.480   0.4926 0.000000 0.000000 
1 1 1   13    0   23 o   45.770   0.5189   45.770   0.5189   45.770   0.5189 0.000000 0.000000 
1 1 1   13    0   24 o   44.340   0.6109   44.340   0.6109   44.340   0.6109 0.000000 0.000000 
1 1 1   13    0   25 o   76.720   0.5749   76.720   0.5749   76.720   0.5749 0.000000 0.000000 
1 1 1   13    0   26 o   5.2320   2.2240   5.2320   2.2240   5.2320   2.2240 0.000000 0.000000 
1 1 1   13    0   27 o  138.400   0.9075  138.400   0.9075  138.400   0.9075 0.000000 0.000000 
1 1 1   13    0   28 o  187.200   1.2050  187.200   1.2050  187.200   1.2050 0.000000 0.000000 
1 1 1   13    0   29 o  162.500   1.0570  162.500   1.0570  162.500   1.0570 0.000000 0.000000 
1 1 1   13    0   30 o  131.000   0.8716  131.000   0.8716  131.000   0.8716 0.000000 0.000000 
1 1 1   13    0   31 o  103.600   0.7206  103.600   0.7206  103.600   0.7206 0.000000 0.000000 
1 1 1   13    0   32 o   40.960   0.6301   40.960   0.6301   40.960   0.6301 0.000000 0.000000 
1 1 1   13    0   33 o  110.500   0.7562  110.500   0.7562  110.500   0.7562 0.000000 0.000000 
1 1 1   13    0   34 o   39.390   0.6557   39.390   0.6557   39.390   0.6557 0.000000 0.000000 
1 1 1   13    0   35 o   40.330   0.5668   40.330   0.5668   40.330   0.5668 0.000000 0.000000 
1 1 1   13    0   36 o   10.730   2.0030   10.730   2.0030   10.730   2.0030 0.000000 0.000000 
1 1 1   13    0   37 o   67.020   0.5630   67.020   0.5630   67.020   0.5630 0.000000 0.000000 
1 1 1   13    0   38 o   21.610   0.9505   21.610   0.9505   21.610   0.9505 0.000000 0.000000 
1 1 1   13    0   39 o   22.060   0.9276   22.060   0.9276   22.060   0.9276 0.000000 0.000000 
1 1 1   13    0   40 o   9.1940   2.1470   9.1940   2.1470   9.1940   2.1470 0.000000 0.000000 
1 1 1   13    0   41 o   5.8370   2.2470   5.8370   2.2470   5.8370   2.2470 0.000000 0.000000 
1 1 1   13    0   42 o   9.5980   2.7440   9.5980   2.7440   9.5980   2.7440 0.000000 0.000000 
1 1 1   13    0   43 o   8.7720   2.5220   8.7720   2.5220   8.7720   2.5220 0.000000 0.000000 
1 1 1   13    0   44 o   48.980   0.5913   48.980   0.5913   48.980   0.5913 0.000000 0.000000 
1 1 1   13    0   45 o   62.530   0.6179   62.530   0.6179   62.530   0.6179 0.000000 0.000000 
1 1 1   13    0   46 o   20.180   2.1490   20.180   2.1490   20.180   2.1490 0.000000 0.000000 
1 1 1   13    0   47 o   13.640   3.1800   13.640   3.1800   13.640   3.1800 0.000000 0.000000 
1 1 1   13    0   48 o   89.270   1.2930   89.270   1.2930   89.270   1.2930 0.000000 0.000000 
1 1 1   13    0   49 o   22.360   1.4540   22.360   1.4540   22.360   1.4540 0.000000 0.000000 
1 1 1   13    0   50 o   23.090   1.3780   23.090   1.3780   23.090   1.3780 0.000000 0.000000 
1 1 1   13    0   51 o   7.7660   2.9780   7.7660   2.9780   7.7660   2.9780 0.000000 0.000000 
1 1 1   13    0   53 o   5.0950   2.4610   5.0950   2.4610   5.0950   2.4610 0.000000 0.000000 
1 1 1   13    0   54 o   7.2160   2.4580   7.2160   2.4580   7.2160   2.4580 0.000000 0.000000 
1 1 1   13    0   55 o   3.4720   1.7000   3.4720   1.7000   3.4720   1.7000 0.000000 0.000000 
1 1 1   13    0   56 o   3.7120   1.7710   3.7120   1.7710   3.7120   1.7710 0.000000 0.000000 
1 1 1   13    0   57 o   6.2880   2.4720   6.2880   2.4720   6.2880   2.4720 0.000000 0.000000 
1 1 1   13    0   58 o   5.1730   2.2580   5.1730   2.2580   5.1730   2.2580 0.000000 0.000000 
1 1 1   13    0   59 o   11.930   1.6760   11.930   1.6760   11.930   1.6760 0.000000 0.000000 
1 1 1   13    0   60 o   13.530   1.3820   13.530   1.3820   13.530   1.3820 0.000000 0.000000 
1 1 1   13    1    0 o  147.100   0.9494  147.100   0.9494  147.100   0.9494 0.000000 0.000000 
1 1 1   13    1    1 o   91.610   0.4411   91.620   0.6241   91.610   0.6235 0.1131000E-01 0.8822000 
1 1 1   13    1    2 o   80.220   0.3988   79.630   0.5624   80.810   0.5655 -1.188000 0.7975000 
1 1 1   13    1    3 o   53.670   0.3206   53.170   0.4462   54.170   0.4606 -1.004000 0.6413000 
1 1 1   13    1    4 o   77.420   0.3893   77.680   0.5526   77.160   0.5484 0.5191000 0.7786000 
1 1 1   13    1    5 o   95.310   0.4553   95.020   0.6421   95.600   0.6458 -0.5786000 0.9107000 
1 1 1   13    1    6 o  104.600   0.4935  103.800   0.6942  105.300   0.7015 -1.405000 0.9869000 
1 1 1   13    1    7 o   46.030   0.3233   45.710   0.4590   46.360   0.4555 -0.6475000 0.6467000 
1 1 1   13    1    8 o  116.000   0.5392  116.100   0.7628  116.000   0.7622 0.1090000 1.078000 
1 1 1   13    1    9 o   66.020   0.3545   66.420   0.5033   65.610   0.4994 0.8122000 0.7091000 
1 1 1   13    1   10 o   97.650   0.4657   96.790   0.6535   98.510   0.6637 -1.717000 0.9314000 
1 1 1   13    1   11 o   40.080   0.3391   40.390   0.4757   39.770   0.4835 0.6227000 0.6783000 
1 1 1   13    1   12 o  144.200   0.6595  144.700   0.9355  143.800   0.9299 0.9033000 1.319000 
1 1 1   13    1   13 o   74.270   0.3827   74.390   0.5410   74.150   0.5414 0.2428000 0.7654000 
1 1 1   13    1   14 o   78.400   0.3966   78.570   0.5616   78.220   0.5602 0.3510000 0.7932000 
1 1 1   13    1   15 o   95.000   0.4558   94.810   0.6439   95.180   0.6454 -0.3735000 0.9117000 
1 1 1   13    1   16 f  135.500   0.6233  135.400   0.8809  135.600   0.8820 -0.1369000 1.247000 
1 1 1   13    1   17 o   87.910   0.4312   87.840   0.6092   87.990   0.6104 -0.1537000 0.8624000 
1 1 1   13    1   18 o  137.300   0.6317  137.800   0.8962  136.900   0.8905 0.8756000 1.263000 
1 1 1   13    1   19 o   33.070   0.3819   33.250   0.5413   32.890   0.5389 0.3610000 0.7638000 
1 1 1   13    1   20 o  109.900   0.5176  110.300   0.7344  109.600   0.7295 0.6914000 1.035000 
1 1 1   13    1   21 o   50.090   0.3450   49.970   0.4852   50.210   0.4905 -0.2418000 0.6899000 
1 1 1   13    1   22 o   46.590   0.3462   46.580   0.4913   46.590   0.4879 -0.1069000E-01 0.6924000 
1 1 1   13    1   23 o   97.830   0.4729   99.090   0.6753   96.560   0.6623 2.533000 0.9459000 
1 1 1   13    1   24 o  110.100   0.5223  109.900   0.7379  110.300   0.7395 -0.3191000 1.045000 
1 1 1   13    1   25 o   75.760   0.4430   75.550   0.6714   75.980   0.5783 -0.4370000 0.8861000 
1 1 1   13    1   26 o   4.9860   1.5070   5.8790   2.3160   4.0930   1.9300 1.786000 3.015000 
1 1 1   13    1   27 o   22.010   0.6873   22.670   0.9519   21.360   0.9916 1.311000 1.375000 
1 1 1   13    1   28 o   99.320   0.5296   99.610   0.6960   99.030   0.7984 0.5801000 1.059000 
1 1 1   13    1   29 o   28.710   0.5819   28.880   0.8215   28.540   0.8244 0.3370000 1.164000 
1 1 1   13    1   30 o   65.900   0.4097   65.570   0.5755   66.230   0.5832 -0.6576000 0.8193000 
1 1 1   13    1   31 o  104.900   0.4878  105.400   0.7291  104.300   0.6482 1.066000 0.9756000 
1 1 1   13    1   32 o   74.240   0.3992   74.410   0.5927   74.060   0.5348 0.3508000 0.7984000 
1 1 1   13    1   33 f   76.650   0.4039   76.560   0.6031   76.740   0.5375 -0.1740000 0.8078000 
1 1 1   13    1   34 o  121.200   0.5764  121.500   0.8167  120.900   0.8137 0.5459000 1.153000 
1 1 1   13    1   35 o   25.960   0.6097   25.580   0.8824   26.340   0.8417 -0.7581000 1.219000 
1 1 1   13    1   36 o   34.410   0.4939   34.130   0.7072   34.690   0.6896 -0.5613000 0.9877000 
1 1 1   13    1   37 o   54.060   0.3710   53.380   0.4970   54.730   0.5509 -1.345000 0.7419000 
1 1 1   13    1   38 o   33.360   0.5779   33.620   0.8228   33.100   0.8116 0.5163000 1.156000 
1 1 1   13    1   39 o   35.960   0.4425   35.970   0.6291   35.960   0.6225 0.1086000E-01 0.8851000 
1 1 1   13    1   40 o   47.180   0.4108   47.200   0.6176   47.170   0.5419 0.3016000E-01 0.8216000 
1 1 1   13    1   41 o   23.010   0.6306   23.160   0.9296   22.860   0.8522 0.2995000 1.261000 
1 1 1   13    1   42 o   43.580   0.4900   43.240   0.8071   43.920   0.5560 -0.6742000 0.9800000 
1 1 1   13    1   43 f   58.140   0.7557  ?   ?    58.140   0.7557      ?      ? 
1 1 1   13    1   44 o   41.690   0.5013   41.910   0.7865   41.460   0.6217 0.4556000 1.003000 
1 1 1   13    1   45 o   20.490   0.7035   19.490   1.0340   21.490   0.9544 -1.995000 1.407000 
1 1 1   13    1   46 o   39.180   0.6118   37.770   0.9552   40.580   0.7649 -2.807000 1.224000 
1 1 1   13    1   47 o   28.870   1.0030   27.910   1.2330   29.830   1.5830 -1.916000 2.007000 
1 1 1   13    1   48 o   29.610   0.9678   29.830   1.1580   29.390   1.5510 0.4317000 1.936000 
1 1 1   13    1   49 o   24.100   1.8080  ?   ?    24.100   1.8080      ?      ? 
1 1 1   13    1   50 o   13.320   1.9650   15.650   1.9960   10.980   3.3850 4.672000 3.930000 
1 1 1   13    1   51 o   28.310   1.2120   28.310   1.2120  ?   ?       ?      ? 
1 1 1   13    1   52 o   4.7730   1.6390   4.5810   2.2400   4.9650   2.3920 -0.3843000 3.277000 
1 1 1   13    1   53 o   12.680   1.8470   11.940   3.0300   13.410   2.1130 -1.472000 3.694000 
1 1 1   13    1   54 o   7.1920   1.6590   9.9500   2.6050   4.4340   2.0560 5.516000 3.319000 
1 1 1   13    1   55 o   5.2150   2.2860   5.2150   2.2860  ?   ?       ?      ? 
1 1 1   13    1   56 o   5.6520   1.6410   4.9770   2.1270   6.3260   2.5000 -1.349000 3.283000 
1 1 1   13    1   57 o   11.530   1.4180   12.610   1.7000   10.460   2.2690 2.149000 2.835000 
1 1 1   13    1   58 o   5.4380   1.5950   6.3520   2.4120   4.5240   2.0890 1.828000 3.191000 
1 1 1   13    1   59 o   4.9970   1.4680   3.6350   1.7470   6.3590   2.3600 -2.724000 2.936000 
1 1 1   13    1   60 o   6.9400   1.5700   7.8100   2.1530   6.0690   2.2870 1.741000 3.141000 
1 1 1   13    2    0 o   14.520   0.9541   14.520   0.9541   14.520   0.9541 0.000000 0.000000 
1 1 1   13    2    1 o   38.800   0.3272   38.610   0.4541   38.990   0.4713 -0.3807000 0.6545000 
1 1 1   13    2    2 o   61.410   0.3411   61.370   0.4820   61.450   0.4828 -0.7662000E-01 0.6823000 
1 1 1   13    2    3 o   32.250   0.3477   31.770   0.5001   32.730   0.4833 -0.9655000 0.6955000 
1 1 1   13    2    4 o   96.050   0.4575   96.150   0.6472   95.950   0.6469 0.2035000 0.9151000 
1 1 1   13    2    5 o   34.470   0.3425   34.840   0.4811   34.110   0.4875 0.7318000 0.6850000 
1 1 1   13    2    6 o  111.200   0.5199  109.900   0.7276  112.600   0.7429 -2.621000 1.040000 
1 1 1   13    2    7 o   38.630   0.3213   38.460   0.4636   38.800   0.4451 -0.3420000 0.6427000 
1 1 1   13    2    8 o  164.000   0.7444  163.300   1.0480  164.600   1.0570 -1.397000 1.489000 
1 1 1   13    2    9 o   43.470   0.3250   43.030   0.4595   43.910   0.4597 -0.8845000 0.6500000 
1 1 1   13    2   10 o   42.270   0.3288   41.850   0.4585   42.690   0.4712 -0.8371000 0.6575000 
1 1 1   13    2   11 o  109.600   0.5139  109.100   0.7242  110.100   0.7294 -0.9625000 1.028000 
1 1 1   13    2   12 o   71.100   0.3704   70.580   0.5228   71.620   0.5249 -1.048000 0.7408000 
1 1 1   13    2   13 o   49.790   0.3249   50.350   0.4595   49.230   0.4594 1.116000 0.6498000 
1 1 1   13    2   14 o  128.300   0.5928  128.300   0.8383  128.400   0.8385 -0.1666000 1.186000 
1 1 1   13    2   15 o  158.900   0.7236  158.000   1.0180  159.800   1.0290 -1.827000 1.447000 
1 1 1   13    2   16 o   74.230   0.3837   74.530   0.5460   73.930   0.5392 0.6017000 0.7674000 
1 1 1   13    2   17 o   37.200   0.3520   36.760   0.5078   37.640   0.4875 -0.8777000 0.7039000 
1 1 1   13    2   18 f  102.300   0.4876  102.800   0.6929  101.800   0.6862 1.066000 0.9752000 
1 1 1   13    2   19 o  176.800   0.8027  176.500   1.1330  177.200   1.1370 -0.7014000 1.605000 
1 1 1   13    2   20 o  150.600   0.6887  150.700   0.9747  150.500   0.9732 0.1614000 1.377000 
1 1 1   13    2   21 o   27.360   0.4559   27.260   0.6481   27.450   0.6414 -0.1883000 0.9119000 
1 1 1   13    2   22 o   86.580   0.4294   87.030   0.6096   86.120   0.6048 0.9123000 0.8588000 
1 1 1   13    2   23 o   99.890   0.4805  100.500   0.6828   99.250   0.6762 1.290000 0.9610000 
1 1 1   13    2   24 o   49.080   0.3902   48.840   0.5905   49.320   0.5102 -0.4782000 0.7804000 
1 1 1   13    2   25 o   20.450   0.7040   20.360   0.9983   20.550   0.9929 -0.1911000 1.408000 
1 1 1   13    2   26 o   20.590   0.7125   21.590   0.9565   19.600   1.0560 1.991000 1.425000 
1 1 1   13    2   27 o   83.340   0.4347   83.380   0.6151   83.290   0.6144 0.8746000E-01 0.8694000 
1 1 1   13    2   28 o   36.580   0.4632   36.530   0.6489   36.630   0.6611 -0.9961000E-01 0.9264000 
1 1 1   13    2   29 f   76.580   0.4273   75.120   0.5987   78.040   0.6099 -2.923000 0.8546000 
1 1 1   13    2   30 o  114.000   0.5217  114.200   0.7796  113.700   0.6933 0.4855000 1.043000 
1 1 1   13    2   31 o  178.800   0.8180  179.200   1.1590  178.300   1.1540 0.9042000 1.636000 
1 1 1   13    2   32 o   63.010   0.4027   62.440   0.5706   63.590   0.5683 -1.145000 0.8053000 
1 1 1   13    2   33 o   80.900   0.5402   81.650   0.8874   80.140   0.6161 1.507000 1.080000 
1 1 1   13    2   34 o   49.650   0.4133   49.650   0.5853   49.640   0.5838 0.8583000E-02 0.8267000 
1 1 1   13    2   35 o   20.010   0.7707   20.350   1.0490   19.680   1.1290 0.6764000 1.541000 
1 1 1   13    2   36 o   66.240   0.4366   65.680   0.6649   66.810   0.5662 -1.135000 0.8733000 
1 1 1   13    2   37 o   13.010   1.1790   14.500   1.4630   11.520   1.8500 2.979000 2.359000 
1 1 1   13    2   38 o   62.960   0.4183   64.190   0.6337   61.720   0.5463 2.462000 0.8367000 
1 1 1   13    2   39 o   73.970   0.4094   74.580   0.5811   73.370   0.5768 1.215000 0.8187000 
1 1 1   13    2   40 o   61.980   0.4198   61.320   0.6412   62.630   0.5421 -1.311000 0.8396000 
1 1 1   13    2   41 o   10.580   1.6620   9.3560   2.8590   11.800   1.6980 -2.444000 3.325000 
1 1 1   13    2   42 o   35.670   0.4761   34.890   0.7300   36.440   0.6113 -1.545000 0.9521000 
1 1 1   13    2   43 o   66.790   0.4218   66.550   0.6363   67.030   0.5538 -0.4838000 0.8436000 
1 1 1   13    2   44 o   18.000   0.8349   15.680   1.3790   20.310   0.9421 -4.634000 1.670000 
1 1 1   13    2   45 o   21.130   0.6814   21.490   0.8859   20.770   1.0360 0.7148000 1.363000 
1 1 1   13    2   46 o   22.030   0.8698   23.500   1.4480   20.570   0.9647 2.928000 1.740000 
1 1 1   13    2   47 o   15.250   1.4210   14.230   2.3800   16.270   1.5550 -2.046000 2.843000 
1 1 1   13    2   48 o   33.070   1.0520   33.070   1.0520  ?   ?       ?      ? 
1 1 1   13    2   49 o   15.990   2.8290  ?   ?    15.990   2.8290      ?      ? 
1 1 1   13    2   50 o   8.9770   2.2000   6.4590   2.7220   11.500   3.4580 -5.036000 4.401000 
1 1 1   13    2   51 o   38.060   0.6358   38.910   0.9323   37.220   0.8647 1.685000 1.272000 
1 1 1   13    2   52 o   5.6960   2.6120   5.6960   2.6120  ?   ?       ?      ? 
1 1 1   13    2   53 o   8.6100   1.9100   6.8830   2.9160   10.340   2.4680 -3.454000 3.820000 
1 1 1   13    2   54 o   9.7630   1.8770   10.650   2.5310   8.8730   2.7730 1.779000 3.754000 
1 1 1   13    2   55 o   11.220   2.3340  ?   ?    11.220   2.3340      ?      ? 
1 1 1   13    2   56 o   8.6990   1.6890   10.380   2.1960   7.0200   2.5660 3.359000 3.378000 
1 1 1   13    2   57 o   12.520   1.1980   10.740   1.7340   14.300   1.6530 -3.559000 2.396000 
1 1 1   13    2   58 o   10.230   1.4270   10.540   1.5560   9.9120   2.3930 0.6297000 2.854000 
1 1 1   13    2   59 o   10.880   1.3790   12.640   1.4970   9.1130   2.3150 3.531000 2.757000 
1 1 1   13    2   60 o   7.8990   1.5740   7.3070   2.1610   8.4910   2.2880 -1.184000 3.147000 
1 1 1   13    2   61 o   4.0520   1.8600  ?   ?    4.0520   1.8600      ?      ? 
1 1 1   13    3    0 o  104.400   0.6968  104.400   0.6968  104.400   0.6968 0.000000 0.000000 
1 1 1   13    3    1 o   37.460   0.3344   37.770   0.4671   37.160   0.4787 0.6177000 0.6688000 
1 1 1   13    3    2 o  119.000   0.5529  118.700   0.7802  119.400   0.7836 -0.6573000 1.106000 
1 1 1   13    3    3 o   28.980   0.3725   29.150   0.5306   28.820   0.5230 0.3290000 0.7451000 
1 1 1   13    3    4 o   46.430   0.3164   46.620   0.4500   46.240   0.4449 0.3849000 0.6328000 
1 1 1   13    3    5 o   65.750   0.3539   65.550   0.5001   65.950   0.5010 -0.4064000 0.7079000 
1 1 1   13    3    6 o  140.100   0.6414  139.000   0.9013  141.100   0.9127 -2.047000 1.283000 
1 1 1   13    3    7 o   41.510   0.3200   40.940   0.4500   42.070   0.4552 -1.135000 0.6401000 
1 1 1   13    3    8 o  150.900   0.6880  150.400   0.9696  151.400   0.9763 -1.026000 1.376000 
1 1 1   13    3    9 o   32.140   0.3592   31.660   0.5074   32.620   0.5087 -0.9552000 0.7185000 
1 1 1   13    3   10 o  113.900   0.5315  113.700   0.7509  114.100   0.7524 -0.3585000 1.063000 
1 1 1   13    3   11 o   31.730   0.3684   31.870   0.5298   31.600   0.5121 0.2648000 0.7369000 
1 1 1   13    3   12 o   45.630   0.3266   45.570   0.4555   45.700   0.4681 -0.1258000 0.6532000 
1 1 1   13    3   13 o   89.640   0.4363   89.090   0.6140   90.190   0.6200 -1.106000 0.8726000 
1 1 1   13    3   14 o  130.700   0.6030  130.600   0.8522  130.700   0.8534 -0.1749000 1.206000 
1 1 1   13    3   15 o  125.600   0.5813  125.000   0.8184  126.200   0.8258 -1.255000 1.163000 
1 1 1   13    3   16 o   24.600   0.4371   23.950   0.6163   25.240   0.6199 -1.285000 0.8741000 
1 1 1   13    3   17 o   61.210   0.3773   60.340   0.4953   62.070   0.5692 -1.734000 0.7546000 
1 1 1   13    3   18 o  173.600   0.7883  174.100   1.1180  173.000   1.1110 1.190000 1.577000 
1 1 1   13    3   19 o  207.300   0.9364  207.100   1.3220  207.600   1.3260 -0.4735000 1.873000 
1 1 1   13    3   20 o   66.990   0.3699   67.140   0.5273   66.840   0.5189 0.3032000 0.7398000 
1 1 1   13    3   21 o  104.700   0.4976  104.500   0.7029  104.800   0.7046 -0.3723000 0.9952000 
1 1 1   13    3   22 o   37.780   0.4340   36.380   0.6255   39.190   0.6020 -2.810000 0.8681000 
1 1 1   13    3   23 o  125.100   0.5823  125.100   0.8241  125.100   0.8229 -0.6851000E-02 1.165000 
1 1 1   13    3   24 o   67.440   0.3801   67.360   0.5373   67.520   0.5379 -0.1528000 0.7602000 
1 1 1   13    3   25 o   85.840   0.4386   85.760   0.6182   85.910   0.6224 -0.1517000 0.8773000 
1 1 1   13    3   26 o   39.370   0.4078   39.610   0.6008   39.130   0.5515 0.4734000 0.8155000 
1 1 1   13    3   27 f   45.060   0.3942   44.880   0.5864   45.240   0.5269 -0.3649000 0.7883000 
1 1 1   13    3   28 o   82.650   0.5760   83.640   0.9002   81.670   0.7190 1.976000 1.152000 
1 1 1   13    3   29 o   33.760   0.5473   34.340   0.7233   33.180   0.8214 1.159000 1.095000 
1 1 1   13    3   30 o  144.500   0.6718  144.000   0.9475  145.000   0.9527 -0.9637000 1.344000 
1 1 1   13    3   31 o  133.300   0.6253  132.400   0.8792  134.300   0.8895 -1.877000 1.251000 
1 1 1   13    3   32 o   39.980   0.4615   39.670   0.6626   40.290   0.6426 -0.6148000 0.9230000 
1 1 1   13    3   33 o  123.800   0.5878  123.000   0.8277  124.600   0.8349 -1.628000 1.176000 
1 1 1   13    3   34 o   63.610   0.4366   65.010   0.6615   62.220   0.5699 2.791000 0.8732000 
1 1 1   13    3   35 o   50.190   0.4001   50.440   0.5653   49.930   0.5664 0.5113000 0.8002000 
1 1 1   13    3   36 o   41.770   0.4789   42.260   0.7396   41.280   0.6086 0.9757000 0.9578000 
1 1 1   13    3   37 o   54.660   0.4947   53.220   0.8233   56.100   0.5488 -2.882000 0.9895000 
1 1 1   13    3   38 o   42.510   0.5342   41.760   0.8951   43.260   0.5832 -1.509000 1.068000 
1 1 1   13    3   39 f   59.110   0.4820   59.480   0.7976   58.740   0.5412 0.7397000 0.9639000 
1 1 1   13    3   40 o   42.260   0.4314   42.170   0.6378   42.360   0.5811 -0.1939000 0.8628000 
1 1 1   13    3   41 o   14.760   1.0030   15.340   1.2330   14.170   1.5830 1.173000 2.006000 
1 1 1   13    3   42 o   9.6160   1.4440   9.2760   2.0390   9.9560   2.0450 -0.6798000 2.888000 
1 1 1   13    3   43 o   5.9250   1.6270   6.5070   2.3920   5.3440   2.2070 1.163000 3.254000 
1 1 1   13    3   44 o   7.7080   1.6470   7.8050   2.3520   7.6120   2.3060 0.1930000 3.294000 
1 1 1   13    3   45 o   28.750   0.5020   28.250   0.7267   29.250   0.6930 -1.000000 1.004000 
1 1 1   13    3   46 o   13.220   1.5350   13.230   2.5830   13.220   1.6580 0.7181000E-02 3.070000 
1 1 1   13    3   47 o   8.7170   1.9250   6.8860   2.8770   10.550   2.5570 -3.661000 3.849000 
1 1 1   13    3   48 o   5.8930   1.8060   7.3470   2.9260   4.4400   2.1190 2.907000 3.613000 
1 1 1   13    3   49 o   21.770   0.9083   23.160   1.4310   20.390   1.1190 2.777000 1.817000 
1 1 1   13    3   50 o   13.150   1.6180   9.9220   2.9330   16.370   1.3680 -6.450000 3.236000 
1 1 1   13    3   51 o   31.800   0.6200   31.950   0.9933   31.650   0.7422 0.3034000 1.240000 
1 1 1   13    3   52 o   6.7170   2.8030  ?   ?    6.7170   2.8030      ?      ? 
1 1 1   13    3   53 o   37.820   1.1360  ?   ?    37.820   1.1360      ?      ? 
1 1 1   13    3   54 o   7.8450   2.0010   5.1440   2.3230   10.550   3.2580 -5.402000 4.001000 
1 1 1   13    3   55 o   29.050   0.7045   27.980   1.0180   30.110   0.9740 -2.129000 1.409000 
1 1 1   13    3   56 o   19.400   0.9324   19.990   1.2820   18.810   1.3550 1.185000 1.865000 
1 1 1   13    3   57 o   8.0170   1.7810   8.8900   2.4500   7.1440   2.5860 1.746000 3.562000 
1 1 1   13    3   58 o   5.3120   1.5740   4.8130   2.0230   5.8110   2.4110 -0.9981000 3.147000 
1 1 1   13    3   59 o   15.660   0.9073   16.500   0.8984   14.820   1.5770 1.676000 1.815000 
1 1 1   13    3   60 o   9.3530   1.4250   9.8350   1.7800   8.8700   2.2240 0.9650000 2.849000 
1 1 1   13    3   61 o   3.9400   1.8500  ?   ?    3.9400   1.8500      ?      ? 
1 1 1   13    4    0 f   99.800   0.6701   99.800   0.6701   99.800   0.6701 0.000000 0.000000 
1 1 1   13    4    1 o   33.210   0.3479   32.900   0.4972   33.530   0.4868 -0.6227000 0.6958000 
1 1 1   13    4    2 o   40.640   0.3258   40.940   0.4512   40.350   0.4700 0.5881000 0.6515000 
1 1 1   13    4    3 o   37.890   0.3411   38.170   0.4804   37.600   0.4843 0.5675000 0.6821000 
1 1 1   13    4    4 o  131.700   0.6052  131.300   0.8535  132.000   0.8581 -0.6171000 1.210000 
1 1 1   13    4    5 o   66.880   0.3576   66.430   0.5040   67.330   0.5074 -0.8927000 0.7152000 
1 1 1   13    4    6 o   59.130   0.3627   59.240   0.5454   59.020   0.4783 0.2223000 0.7254000 
1 1 1   13    4    7 o   76.440   0.3878   76.130   0.5464   76.760   0.5505 -0.6326000 0.7757000 
1 1 1   13    4    8 o  120.900   0.5606  120.100   0.7887  121.700   0.7970 -1.571000 1.121000 
1 1 1   13    4    9 o   16.540   0.6132   17.110   0.8412   15.970   0.8925 1.138000 1.226000 
1 1 1   13    4   10 o   90.390   0.4392   90.100   0.6195   90.680   0.6227 -0.5804000 0.8783000 
1 1 1   13    4   11 o   53.920   0.3309   53.940   0.4718   53.900   0.4639 0.3737000E-01 0.6617000 
1 1 1   13    4   12 o   83.330   0.4130   82.870   0.5807   83.790   0.5875 -0.9230000 0.8261000 
1 1 1   13    4   13 o   60.000   0.3463   59.960   0.4945   60.050   0.4849 -0.9533000E-01 0.6925000 
1 1 1   13    4   14 o  164.500   0.7479  165.200   1.0630  163.700   1.0530 1.513000 1.496000 
1 1 1   13    4   15 o   41.090   0.3439   41.040   0.4899   41.140   0.4828 -0.1047000 0.6878000 
1 1 1   13    4   16 o   24.210   0.5099   23.950   0.6844   24.460   0.7561 -0.5054000 1.020000 
1 1 1   13    4   17 o   92.440   0.4501   93.280   0.6411   91.600   0.6321 1.681000 0.9003000 
1 1 1   13    4   18 o   63.210   0.3581   63.640   0.5089   62.780   0.5040 0.8625000 0.7163000 
1 1 1   13    4   19 o   10.430   1.1090   10.610   1.5280   10.250   1.6070 0.3548000 2.218000 
1 1 1   13    4   20 o   95.250   0.4622   94.380   0.6488   96.130   0.6585 -1.754000 0.9244000 
1 1 1   13    4   21 o   37.740   0.3689   37.740   0.5254   37.740   0.5179 0.1759000E-02 0.7378000 
1 1 1   13    4   22 o   89.140   0.4415   88.100   0.6189   90.180   0.6297 -2.078000 0.8829000 
1 1 1   13    4   23 o   23.830   0.5260   23.660   0.7689   23.990   0.7178 -0.3353000 1.052000 
1 1 1   13    4   24 o  112.100   0.5039  112.100   0.7511  112.100   0.6721 -0.8812000E-02 1.008000 
1 1 1   13    4   25 f   85.530   0.4378   85.870   0.6207   85.190   0.6177 0.6774000 0.8757000 
1 1 1   13    4   26 o   58.690   0.3892   58.640   0.5467   58.750   0.5542 -0.1059000 0.7785000 
1 1 1   13    4   27 o  123.600   0.5824  123.600   0.8234  123.600   0.8240 -0.9956000E-02 1.165000 
1 1 1   13    4   28 o   22.050   0.7353   22.980   0.9961   21.120   1.0820 1.857000 1.471000 
1 1 1   13    4   29 o   71.490   0.4478   70.880   0.6752   72.100   0.5885 -1.220000 0.8956000 
1 1 1   13    4   30 o   84.950   0.4508   85.320   0.6402   84.580   0.6350 0.7426000 0.9017000 
1 1 1   13    4   31 o   93.280   0.4749   93.110   0.6735   93.460   0.6696 -0.3484000 0.9497000 
1 1 1   13    4   32 o   13.740   1.1990   12.710   1.8500   14.760   1.5270 -2.048000 2.399000 
1 1 1   13    4   33 o  100.900   0.5433  100.500   0.8227  101.400   0.7099 -0.8016000 1.087000 
1 1 1   13    4   34 o   93.430   0.5162   93.960   0.7881   92.900   0.6669 1.063000 1.032000 
1 1 1   13    4   35 o   65.880   0.4441   64.100   0.6750   67.660   0.5774 -3.558000 0.8883000 
1 1 1   13    4   36 o   40.970   0.5494   41.130   0.9051   40.800   0.6228 0.3271000 1.099000 
1 1 1   13    4   37 o   43.350   0.5042   43.250   0.7315   43.450   0.6942 -0.1939000 1.008000 
1 1 1   13    4   38 o   36.610   0.5230   35.550   0.8360   37.680   0.6288 -2.134000 1.046000 
1 1 1   13    4   39 o   26.230   0.5874   25.940   0.8555   26.530   0.8053 -0.5900000 1.175000 
1 1 1   13    4   40 o   12.400   1.2070   13.110   1.6340   11.690   1.7760 1.419000 2.414000 
1 1 1   13    4   41 f   45.840   0.4022   46.440   0.5763   45.230   0.5611 1.207000 0.8044000 
1 1 1   13    4   42 o   35.900   0.4913   36.570   0.6612   35.230   0.7269 1.346000 0.9826000 
1 1 1   13    4   43 o   4.3750   1.4030   4.7000   2.0590   4.0490   1.9050 0.6510000 2.806000 
1 1 1   13    4   44 o   31.920   0.4969   31.320   0.6375   32.520   0.7624 -1.196000 0.9938000 
1 1 1   13    4   45 o   32.610   0.4711   32.200   0.6862   33.030   0.6458 -0.8240000 0.9423000 
1 1 1   13    4   46 f   37.450   0.5921   37.120   1.0110   37.780   0.6161 -0.6627000 1.184000 
1 1 1   13    4   47 o   21.690   0.9267   21.540   1.6080   21.830   0.9223 -0.2919000 1.853000 
1 1 1   13    4   48 o   13.230   1.5750   13.940   2.4320   12.510   2.0020 1.434000 3.150000 
1 1 1   13    4   49 o   33.670   0.6457   33.800   1.0550   33.550   0.7447 0.2512000 1.291000 
1 1 1   13    4   50 o   22.470   0.9986   22.930   1.4170   22.010   1.4080 0.9161000 1.997000 
1 1 1   13    4   51 o   5.7760   1.7660   6.3230   2.6400   5.2300   2.3460 1.093000 3.532000 
1 1 1   13    4   53 o   36.950   0.6233   37.350   0.9837   36.550   0.7658 0.7988000 1.247000 
1 1 1   13    4   54 o   21.290   1.1400   21.420   1.2380   21.150   1.9160 0.2704000 2.281000 
1 1 1   13    4   55 o   22.020   1.0620   19.520   1.2800   24.520   1.6950 -5.001000 2.124000 
1 1 1   13    4   56 o   11.810   1.7400   15.540   1.6010   8.0850   3.0890 7.451000 3.480000 
1 1 1   13    4   57 o   8.6890   2.6000  ?   ?    8.6890   2.6000      ?      ? 
1 1 1   13    4   58 o   14.940   1.1110   14.790   1.5260   15.100   1.6160 -0.3053000 2.223000 
1 1 1   13    4   59 o   5.8680   1.5280   6.7220   2.0670   5.0140   2.2500 1.708000 3.056000 
1 1 1   13    4   60 o   4.5800   1.3350   5.4490   1.9890   3.7110   1.7800 1.738000 2.669000 
1 1 1   13    4   61 o   5.0660   2.1650  ?   ?    5.0660   2.1650      ?      ? 
1 1 1   13    4   62 o   7.5200   2.2420  ?   ?    7.5200   2.2420      ?      ? 
1 1 1   13    5    0 o   75.680   0.5509   75.680   0.5509   75.680   0.5509 0.000000 0.000000 
1 1 1   13    5    1 o   40.830   0.3320   41.410   0.4646   40.250   0.4744 1.160000 0.6640000 
1 1 1   13    5    2 o   84.230   0.4155   85.270   0.5950   83.190   0.5802 2.082000 0.8311000 
1 1 1   13    5    3 o   42.180   0.3179   42.400   0.4470   41.960   0.4521 0.4431000 0.6358000 
1 1 1   13    5    4 o   89.200   0.4695   88.480   0.6081   89.920   0.7155 -1.447000 0.9390000 
1 1 1   13    5    5 o   7.5500   1.2780   7.6450   1.8680   7.4550   1.7440 0.1897000 2.556000 
1 1 1   13    5    6 o   36.940   0.3602   37.190   0.4805   36.690   0.5369 0.4977000 0.7205000 
1 1 1   13    5    7 o   65.810   0.3563   65.000   0.4996   66.610   0.5081 -1.614000 0.7125000 
1 1 1   13    5    8 o   57.030   0.3370   55.910   0.4725   58.150   0.4807 -2.232000 0.6740000 
1 1 1   13    5    9 o   70.920   0.3741   70.670   0.5270   71.160   0.5310 -0.4914000 0.7481000 
1 1 1   13    5   10 o   55.370   0.3358   55.570   0.4765   55.180   0.4732 0.3944000 0.6715000 
1 1 1   13    5   11 o   44.080   0.3325   43.980   0.4695   44.180   0.4709 -0.2015000 0.6649000 
1 1 1   13    5   12 o   55.360   0.3361   55.130   0.4721   55.590   0.4785 -0.4547000 0.6723000 
1 1 1   13    5   13 o   73.320   0.3811   73.710   0.5430   72.920   0.5348 0.7883000 0.7621000 
1 1 1   13    5   14 o  171.800   0.7799  172.600   1.1080  171.000   1.0980 1.586000 1.560000 
1 1 1   13    5   15 o   87.900   0.4331   88.460   0.6152   87.340   0.6097 1.114000 0.8662000 
1 1 1   13    5   16 o   87.370   0.4320   88.370   0.6150   86.380   0.6069 1.988000 0.8640000 
1 1 1   13    5   17 o  120.200   0.5602  120.300   0.7925  120.000   0.7919 0.2838000 1.120000 
1 1 1   13    5   18 o   18.820   0.5621   18.450   0.8406   19.190   0.7465 -0.7394000 1.124000 
1 1 1   13    5   19 o  141.800   0.6187  141.800   0.9218  141.900   0.8256 -0.7903000E-01 1.237000 
1 1 1   13    5   20 f   50.000   0.3518   50.270   0.4925   49.740   0.5024 0.5357000 0.7036000 
1 1 1   13    5   21 o   93.100   0.4562   93.480   0.6461   92.720   0.6441 0.7548000 0.9123000 
1 1 1   13    5   22 o   85.020   0.4278   84.650   0.6016   85.390   0.6084 -0.7400000 0.8556000 
1 1 1   13    5   23 o  154.600   0.7084  154.600   1.0010  154.700   1.0030 -0.1400000 1.417000 
1 1 1   13    5   24 o  145.200   0.6687  145.400   0.9468  145.000   0.9445 0.3895000 1.337000 
1 1 1   13    5   25 o  181.900   0.8271  181.000   1.1640  182.800   1.1760 -1.784000 1.654000 
1 1 1   13    5   26 o  134.000   0.6241  133.200   0.8772  134.800   0.8880 -1.555000 1.248000 
1 1 1   13    5   27 o   49.340   0.4695   46.700   0.6606   51.980   0.6674 -5.286000 0.9391000 
1 1 1   13    5   28 o   21.180   0.7637   22.370   1.0200   19.990   1.1370 2.378000 1.527000 
1 1 1   13    5   29 o   55.550   0.4832   55.910   0.7036   55.200   0.6623 0.7109000 0.9663000 
1 1 1   13    5   30 o   50.500   0.4696   50.420   0.7320   50.580   0.5884 -0.1600000 0.9392000 
1 1 1   13    5   31 o  130.100   0.6630  128.600   0.9956  131.600   0.8757 -3.043000 1.326000 
1 1 1   13    5   32 o   58.750   0.4543   58.500   0.7087   59.010   0.5686 -0.5111000 0.9086000 
1 1 1   13    5   33 o  106.800   0.5671  106.100   0.8578  107.500   0.7420 -1.349000 1.134000 
1 1 1   13    5   34 o   68.020   0.4524   67.500   0.6962   68.540   0.5778 -1.047000 0.9047000 
1 1 1   13    5   35 o   49.640   0.4659   49.150   0.7303   50.140   0.5786 -0.9841000 0.9317000 
1 1 1   13    5   36 o   54.670   0.5329   56.340   0.8317   52.990   0.6666 3.351000 1.066000 
1 1 1   13    5   37 o   36.770   0.4781   37.480   0.6700   36.060   0.6822 1.414000 0.9562000 
1 1 1   13    5   38 f   28.280   0.5620   27.790   0.8259   28.770   0.7624 -0.9828000 1.124000 
1 1 1   13    5   39 o   43.790   0.4143   44.150   0.5923   43.430   0.5795 0.7262000 0.8286000 
1 1 1   13    5   40 o   33.500   0.4892   34.870   0.6767   32.120   0.7065 2.751000 0.9783000 
1 1 1   13    5   41 o   31.520   0.5103   30.990   0.7456   32.050   0.6970 -1.066000 1.021000 
1 1 1   13    5   42 o   13.630   1.1810   12.610   1.7490   14.640   1.5880 -2.034000 2.362000 
1 1 1   13    5   43 o   33.420   0.5162   34.170   0.7664   32.670   0.6917 1.497000 1.032000 
1 1 1   13    5   44 o   44.050   0.3924   43.880   0.5324   44.220   0.5765 -0.3363000 0.7848000 
1 1 1   13    5   45 o   14.580   0.8980   13.750   1.3660   15.420   1.1660 -1.670000 1.796000 
1 1 1   13    5   46 o   11.330   1.1580   11.360   1.5770   11.290   1.6960 0.7731000E-01 2.316000 
1 1 1   13    5   47 o   67.560   0.4944   68.000   0.8460   67.120   0.5120 0.8826000 0.9889000 
1 1 1   13    5   48 o   16.320   1.1650   18.090   1.8900   14.560   1.3640 3.529000 2.331000 
1 1 1   13    5   49 o   37.670   0.6554   36.330   0.9968   39.010   0.8514 -2.681000 1.311000 
1 1 1   13    5   50 o   19.270   1.1300   18.520   1.7800   20.030   1.3930 -1.514000 2.260000 
1 1 1   13    5   51 o   23.620   0.8524   24.580   1.2020   22.670   1.2090 1.912000 1.705000 
1 1 1   13    5   52 o   13.570   2.2500  ?   ?    13.570   2.2500      ?      ? 
1 1 1   13    5   53 o   19.500   1.0250   18.810   1.5960   20.190   1.2870 -1.376000 2.050000 
1 1 1   13    5   54 o   14.970   1.1910   15.840   1.7540   14.100   1.6130 1.741000 2.382000 
1 1 1   13    5   55 o   29.520   1.5140  ?   ?    29.520   1.5140      ?      ? 
1 1 1   13    5   56 o   14.710   2.9020  ?   ?    14.710   2.9020      ?      ? 
1 1 1   13    5   57 o   14.990   3.1520  ?   ?    14.990   3.1520      ?      ? 
1 1 1   13    5   58 o   5.8070   1.8130   4.7970   2.1830   6.8170   2.8960 -2.020000 3.626000 
1 1 1   13    5   59 o   14.070   1.2040   13.320   1.5690   14.830   1.8260 -1.513000 2.407000 
1 1 1   13    5   60 o   7.3380   1.6290   8.4920   2.1580   6.1840   2.4420 2.308000 3.258000 
1 1 1   13    5   61 o   6.3050   1.6960   6.4540   2.5110   6.1560   2.2820 0.2978000 3.393000 
1 1 1   13    5   62 o   4.8670   2.1390  ?   ?    4.8670   2.1390      ?      ? 
1 1 1   13    6    0 o  136.500   0.8883  136.500   0.8883  136.500   0.8883 0.000000 0.000000 
1 1 1   13    6    1 o   58.800   0.3695   58.360   0.4769   59.250   0.5645 -0.8876000 0.7390000 
1 1 1   13    6    2 o   55.080   0.3369   55.140   0.4799   55.030   0.4728 0.1073000 0.6737000 
1 1 1   13    6    3 o  105.900   0.4992  105.500   0.7036  106.400   0.7084 -0.8935000 0.9984000 
1 1 1   13    6    4 o   44.990   0.3221   44.250   0.4455   45.740   0.4653 -1.487000 0.6442000 
1 1 1   13    6    5 o   89.100   0.4672   90.040   0.6201   88.150   0.6990 1.889000 0.9344000 
1 1 1   13    6    6 o  133.200   0.6127  133.200   0.8664  133.100   0.8667 0.8990000E-01 1.225000 
1 1 1   13    6    7 o  158.300   0.7202  158.200   1.0190  158.300   1.0180 -0.6938000E-01 1.440000 
1 1 1   13    6    8 f   22.860   0.4697   22.080   0.6920   23.630   0.6353 -1.548000 0.9393000 
1 1 1   13    6    9 o   84.740   0.4191   84.150   0.5881   85.330   0.5973 -1.179000 0.8383000 
1 1 1   13    6   10 o  113.200   0.5309  113.400   0.7513  113.100   0.7502 0.3367000 1.062000 
1 1 1   13    6   11 f   77.050   0.3937   76.940   0.5544   77.170   0.5593 -0.2377000 0.7875000 
1 1 1   13    6   12 o   55.900   0.3396   56.100   0.4780   55.690   0.4826 0.4110000 0.6792000 
1 1 1   13    6   13 o   20.320   0.5247   19.570   0.7642   21.080   0.7193 -1.516000 1.049000 
1 1 1   13    6   14 o  197.500   0.8467  197.300   1.2610  197.800   1.1310 -0.5004000 1.693000 
1 1 1   13    6   15 o   34.210   0.3557   34.360   0.5193   34.050   0.4861 0.3122000 0.7113000 
1 1 1   13    6   16 o  194.800   0.8815  195.000   1.2480  194.700   1.2460 0.2948000 1.763000 
1 1 1   13    6   17 o  106.000   0.5045  104.900   0.7076  107.000   0.7194 -2.101000 1.009000 
1 1 1   13    6   18 o  168.600   0.7676  168.000   1.0810  169.300   1.0900 -1.267000 1.535000 
1 1 1   13    6   19 o   95.410   0.4652   96.140   0.6605   94.670   0.6553 1.466000 0.9304000 
1 1 1   13    6   20 o   18.370   0.6671   18.890   0.9098   17.850   0.9759 1.040000 1.334000 
1 1 1   13    6   21 o   47.710   0.3557   47.810   0.5003   47.610   0.5058 0.1981000 0.7114000 
1 1 1   13    6   22 o  101.400   0.4880  101.200   0.6893  101.600   0.6910 -0.3401000 0.9760000 
1 1 1   13    6   23 o   55.620   0.3680   56.130   0.5176   55.110   0.5233 1.019000 0.7361000 
1 1 1   13    6   24 o  124.800   0.5856  125.700   0.8351  123.900   0.8213 1.755000 1.171000 
1 1 1   13    6   25 o   52.620   0.4285   53.840   0.6554   51.400   0.5520 2.446000 0.8569000 
1 1 1   13    6   26 f  177.200   0.8737  177.600   1.3240  176.900   1.1410 0.7288000 1.747000 
1 1 1   13    6   27 o   61.240   0.4427   61.170   0.6751   61.300   0.5728 -0.1337000 0.8854000 
1 1 1   13    6   28 o   59.220   0.4498   58.690   0.6940   59.750   0.5725 -1.064000 0.8996000 
1 1 1   13    6   29 f  139.500   0.7054  139.100   1.0670  139.800   0.9236 -0.7607000 1.411000 
1 1 1   13    6   30 o  104.800   0.5185  103.800   0.7333  105.800   0.7332 -2.021000 1.037000 
1 1 1   13    6   31 o  136.800   0.6414  135.400   0.9013  138.200   0.9128 -2.821000 1.283000 
1 1 1   13    6   32 o   49.430   0.4682   50.180   0.7216   48.680   0.5968 1.497000 0.9364000 
1 1 1   13    6   33 o   11.210   1.6970   10.620   2.7440   11.810   1.9980 -1.191000 3.394000 
1 1 1   13    6   34 o  102.000   0.5508  102.000   0.8391  102.000   0.7137 0.1539000E-01 1.102000 
1 1 1   13    6   35 o   12.880   1.2730   12.630   1.8900   13.130   1.7040 -0.5026000 2.545000 
1 1 1   13    6   36 f   72.520   0.4813   72.310   0.6793   72.720   0.6822 -0.4080000 0.9627000 
1 1 1   13    6   37 o   44.560   0.4528   44.980   0.6087   44.150   0.6706 0.8285000 0.9056000 
1 1 1   13    6   38 o   5.2810   1.5940   5.6250   2.3290   4.9380   2.1790 0.6868000 3.189000 
1 1 1   13    6   39 o   76.020   0.4247   76.120   0.6066   75.920   0.5946 0.2051000 0.8494000 
1 1 1   13    6   40 o   18.670   0.8336   19.260   1.1250   18.080   1.2300 1.180000 1.667000 
1 1 1   13    6   41 o  100.700   0.5013  101.000   0.7125  100.300   0.7053 0.6827000 1.003000 
1 1 1   13    6   42 o   23.670   0.7499   24.730   1.0190   22.600   1.1010 2.134000 1.500000 
1 1 1   13    6   43 o   36.380   0.5445   35.370   0.7900   37.390   0.7495 -2.013000 1.089000 
1 1 1   13    6   44 o   30.330   0.5107   30.160   0.7704   30.510   0.6706 -0.3482000 1.021000 
1 1 1   13    6   45 o   57.010   0.3788   57.540   0.5676   56.490   0.5019 1.049000 0.7577000 
1 1 1   13    6   46 o   16.250   0.8919   17.470   1.1120   15.040   1.3950 2.428000 1.784000 
1 1 1   13    6   47 o   60.900   0.4381   60.940   0.6716   60.850   0.5626 0.9073000E-01 0.8761000 
1 1 1   13    6   48 o   38.440   0.5568   39.270   0.9112   37.610   0.6400 1.655000 1.114000 
1 1 1   13    6   49 o   19.350   1.1220   16.390   2.0040   22.320   1.0110 -5.931000 2.245000 
1 1 1   13    6   50 f   17.440   1.0990   18.570   1.7600   16.300   1.3180 2.276000 2.199000 
1 1 1   13    6   51 o   16.860   1.2490   17.710   1.7710   16.010   1.7620 1.702000 2.498000 
1 1 1   13    6   53 o   26.240   0.8082   25.810   1.2230   26.670   1.0570 -0.8611000 1.616000 
1 1 1   13    6   54 o   11.930   1.6270   11.360   2.5090   12.500   2.0720 -1.137000 3.254000 
1 1 1   13    6   55 f   24.440   0.7887   26.550   1.1450   22.340   1.0850 4.213000 1.577000 
1 1 1   13    6   56 f   9.9050   1.6280   9.3390   2.5880   10.470   1.9760 -1.132000 3.256000 
1 1 1   13    6   57 o   8.8890   3.6000  ?   ?    8.8890   3.6000      ?      ? 
1 1 1   13    6   58 o   17.330   1.2850   16.420   1.4910   18.240   2.0930 -1.821000 2.569000 
1 1 1   13    6   59 o   10.470   2.0120   9.9350   2.2530   11.010   3.3340 -1.080000 4.024000 
1 1 1   13    6   60 o   9.0690   1.9070   9.1060   1.9890   9.0320   3.2540 0.7375000E-01 3.814000 
1 1 1   13    6   61 o   6.1600   1.5890   5.3000   1.9800   7.0200   2.4850 -1.720000 3.178000 
1 1 1   13    6   62 o   5.1050   1.5240   3.5850   1.7880   6.6250   2.4680 -3.040000 3.047000 
1 1 1   13    6   63 o   16.610   1.2550  ?   ?    16.610   1.2550      ?      ? 
1 1 1   13    7    0 o   16.070   0.9040   16.070   0.9040   16.070   0.9040 0.000000 0.000000 
1 1 1   13    7    1 f   72.300   0.3771   72.480   0.5354   72.130   0.5311 0.3528000 0.7541000 
1 1 1   13    7    2 f   83.320   0.4144   83.240   0.5846   83.410   0.5875 -0.1727000 0.8288000 
1 1 1   13    7    3 o   93.500   0.4527   92.690   0.6358   94.300   0.6447 -1.609000 0.9055000 
1 1 1   13    7    4 o  111.600   0.5239  111.600   0.7413  111.500   0.7406 0.1252000 1.048000 
1 1 1   13    7    5 o   14.990   0.6674   14.650   0.9765   15.340   0.9102 -0.6976000 1.335000 
1 1 1   13    7    6 o   82.710   0.4109   83.430   0.5872   81.990   0.5750 1.438000 0.8218000 
1 1 1   13    7    7 o   51.090   0.3343   51.260   0.4705   50.930   0.4750 0.3331000 0.6686000 
1 1 1   13    7    8 o   88.890   0.4120   88.430   0.6107   89.340   0.5531 -0.9147000 0.8239000 
1 1 1   13    7    9 o   69.240   0.3505   69.950   0.5225   68.530   0.4673 1.417000 0.7009000 
1 1 1   13    7   10 o   88.660   0.4348   88.480   0.6131   88.840   0.6167 -0.3610000 0.8696000 
1 1 1   13    7   11 o   93.420   0.4528   93.680   0.6416   93.170   0.6390 0.5064000 0.9055000 
1 1 1   13    7   12 o   37.220   0.3581   37.630   0.5014   36.810   0.5115 0.8204000 0.7162000 
1 1 1   13    7   13 o   95.050   0.4604   94.860   0.6489   95.240   0.6534 -0.3834000 0.9209000 
1 1 1   13    7   14 o  136.000   0.6273  135.700   0.8844  136.300   0.8898 -0.6102000 1.255000 
1 1 1   13    7   15 o   69.180   0.4044   68.900   0.6053   69.460   0.5365 -0.5611000 0.8089000 
1 1 1   13    7   16 o  154.900   0.7082  155.500   1.0050  154.300   0.9983 1.121000 1.416000 
1 1 1   13    7   17 o  146.800   0.6735  147.000   0.9537  146.600   0.9512 0.3722000 1.347000 
1 1 1   13    7   18 o  188.300   0.9215  187.700   1.3890  188.900   1.2110 -1.205000 1.843000 
1 1 1   13    7   19 o  100.500   0.5237  100.300   0.7924  100.600   0.6850 -0.2109000 1.047000 
1 1 1   13    7   20 o   24.490   0.5850   25.140   0.8744   23.840   0.7775 1.307000 1.170000 
1 1 1   13    7   21 o  117.500   0.5964  117.600   0.9020  117.400   0.7806 0.1446000 1.193000 
1 1 1   13    7   22 o  107.400   0.5554  108.300   0.8474  106.400   0.7181 1.930000 1.111000 
1 1 1   13    7   23 o  122.500   0.5763  121.800   0.8137  123.100   0.8162 -1.288000 1.153000 
1 1 1   13    7   24 o   70.620   0.4045   69.920   0.5745   71.310   0.5695 -1.396000 0.8089000 
1 1 1   13    7   25 o   59.190   0.3997   59.900   0.5783   58.480   0.5520 1.418000 0.7994000 
1 1 1   13    7   26 o   76.850   0.4636   76.880   0.7095   76.820   0.5968 0.6490000E-01 0.9271000 
1 1 1   13    7   27 o   97.450   0.4898   96.860   0.6947   98.050   0.6906 -1.188000 0.9795000 
1 1 1   13    7   28 o  141.900   0.6622  141.900   0.9386  141.900   0.9345 0.3677000E-01 1.324000 
1 1 1   13    7   29 o   94.290   0.4846   93.710   0.6877   94.860   0.6830 -1.156000 0.9693000 
1 1 1   13    7   30 o  101.400   0.5470  101.300   0.8311  101.400   0.7114 -0.9096000E-01 1.094000 
1 1 1   13    7   31 o   91.930   0.5127   91.230   0.7743   92.640   0.6722 -1.411000 1.025000 
1 1 1   13    7   32 o   65.770   0.4575   66.040   0.7029   65.500   0.5858 0.5332000 0.9150000 
1 1 1   13    7   33 o  111.700   0.5428  111.200   0.7671  112.300   0.7682 -1.099000 1.086000 
1 1 1   13    7   34 o   61.000   0.4116   60.800   0.5836   61.210   0.5805 -0.4122000 0.8231000 
1 1 1   13    7   35 o   14.940   1.1240   16.240   1.4710   13.640   1.7010 2.599000 2.249000 
1 1 1   13    7   36 o   61.950   0.4446   61.540   0.5859   62.360   0.6688 -0.8208000 0.8891000 
1 1 1   13    7   37 o   17.470   0.9078   18.020   1.2580   16.910   1.3090 1.109000 1.816000 
1 1 1   13    7   38 o   17.010   0.9271   16.430   1.3500   17.580   1.2710 -1.157000 1.854000 
1 1 1   13    7   39 o   84.470   0.4484   84.010   0.6338   84.930   0.6346 -0.9198000 0.8969000 
1 1 1   13    7   40 o   27.380   0.6399   27.750   0.8265   27.010   0.9771 0.7423000 1.280000 
1 1 1   13    7   41 o   44.730   0.4036   44.940   0.6071   44.520   0.5319 0.4158000 0.8072000 
1 1 1   13    7   42 o   12.170   1.3190   11.830   1.8940   12.520   1.8350 -0.6902000 2.637000 
1 1 1   13    7   43 o   35.390   0.4881   35.320   0.7071   35.450   0.6730 -0.1262000 0.9762000 
1 1 1   13    7   44 o   39.160   0.4292   38.960   0.6426   39.350   0.5693 -0.3887000 0.8585000 
1 1 1   13    7   45 o   36.040   0.4717   36.200   0.6735   35.870   0.6607 0.3254000 0.9435000 
1 1 1   13    7   46 o   20.830   0.7623   20.980   1.1000   20.680   1.0550 0.3056000 1.525000 
1 1 1   13    7   47 o   64.020   0.4071   62.990   0.5797   65.050   0.5718 -2.062000 0.8142000 
1 1 1   13    7   48 o   7.3830   1.9080   6.9920   2.7050   7.7750   2.6910 -0.7825000 3.816000 
1 1 1   13    7   49 o   4.2430   1.4120   4.0990   1.9860   4.3870   2.0070 -0.2880000 2.824000 
1 1 1   13    7   50 o   16.170   1.2300   16.410   1.9760   15.940   1.4650 0.4640000 2.460000 
1 1 1   13    7   51 o   42.610   0.5466   42.160   0.8774   43.070   0.6520 -0.9120000 1.093000 
1 1 1   13    7   52 o   23.100   0.9670   24.130   1.3360   22.060   1.3980 2.069000 1.934000 
1 1 1   13    7   53 o   30.010   0.7447   29.870   1.0970   30.140   1.0070 -0.2722000 1.489000 
1 1 1   13    7   54 o   26.000   0.7775   25.600   1.1530   26.410   1.0430 -0.8039000 1.555000 
1 1 1   13    7   55 o   20.430   1.2740  ?   ?    20.430   1.2740      ?      ? 
1 1 1   13    7   56 o   8.3150   1.8780   8.9100   2.7240   7.7200   2.5860 1.190000 3.756000 
1 1 1   13    7   57 o   10.540   1.6690   9.9560   2.6330   11.130   2.0510 -1.170000 3.338000 
1 1 1   13    7   58 o   6.4890   1.8960   6.9410   2.5770   6.0370   2.7820 0.9044000 3.793000 
1 1 1   13    7   59 o   5.5270   1.7230   6.2590   2.5140   4.7950   2.3580 1.464000 3.447000 
1 1 1   13    7   60 o   15.410   1.4510   12.890   1.7150   17.930   2.3400 -5.040000 2.901000 
1 1 1   13    7   61 o   11.320   1.7860   9.0870   2.1490   13.550   2.8540 -4.460000 3.573000 
1 1 1   13    7   62 o   5.9810   1.8430   4.6950   2.2480   7.2670   2.9200 -2.572000 3.685000 
1 1 1   13    7   63 o   7.3710   1.8550   7.1100   2.7450   7.6320   2.4940 -0.5217000 3.709000 
1 1 1   13    8    0 o   99.900   0.7848   99.900   0.7848   99.900   0.7848 0.000000 0.000000 
1 1 1   13    8    1 o   55.500   0.3412   55.580   0.4839   55.410   0.4811 0.1709000 0.6824000 
1 1 1   13    8    2 o   22.770   0.4778   22.820   0.6647   22.710   0.6867 0.1024000 0.9557000 
1 1 1   13    8    3 o   82.290   0.4127   81.860   0.5811   82.710   0.5861 -0.8517000 0.8253000 
1 1 1   13    8    4 o   53.440   0.3928   54.100   0.5493   52.770   0.5616 1.334000 0.7856000 
1 1 1   13    8    5 o   47.980   0.3934   48.170   0.5625   47.780   0.5502 0.3866000 0.7868000 
1 1 1   13    8    6 o   87.900   0.4338   87.430   0.6108   88.370   0.6161 -0.9445000 0.8676000 
1 1 1   13    8    7 o   33.990   0.4087   33.520   0.6276   34.450   0.5239 -0.9363000 0.8175000 
1 1 1   13    8    8 o   69.680   0.4021   69.370   0.6048   70.000   0.5301 -0.6335000 0.8042000 
1 1 1   13    8    9 o   50.680   0.3403   50.260   0.4852   51.100   0.4773 -0.8364000 0.6806000 
1 1 1   13    8   10 o   82.920   0.4166   82.610   0.5883   83.220   0.5899 -0.6095000 0.8331000 
1 1 1   13    8   11 o   94.320   0.4591   94.380   0.6502   94.270   0.6484 0.1043000 0.9182000 
1 1 1   13    8   12 o   56.210   0.3482   55.620   0.4932   56.800   0.4916 -1.178000 0.6964000 
1 1 1   13    8   13 o   18.740   0.6815   17.560   1.0940   19.910   0.8133 -2.351000 1.363000 
1 1 1   13    8   14 o   69.710   0.3804   69.280   0.5402   70.150   0.5356 -0.8647000 0.7608000 
1 1 1   13    8   15 o  134.300   0.6223  135.200   0.8853  133.500   0.8747 1.643000 1.245000 
1 1 1   13    8   16 o  161.700   0.7384  161.500   1.0440  161.800   1.0450 -0.2732000 1.477000 
1 1 1   13    8   17 o  135.600   0.6275  135.700   0.8889  135.400   0.8859 0.3167000 1.255000 
1 1 1   13    8   18 o  181.800   0.8260  180.600   1.1610  183.000   1.1760 -2.458000 1.652000 
1 1 1   13    8   19 o   34.750   0.4172   34.750   0.5955   34.750   0.5846 0.3422000E-02 0.8345000 
1 1 1   13    8   20 o  139.000   0.6420  138.800   0.9078  139.100   0.9080 -0.2837000 1.284000 
1 1 1   13    8   21 o   35.030   0.4580   34.330   0.6981   35.740   0.5931 -1.406000 0.9160000 
1 1 1   13    8   22 o  178.600   0.8131  179.800   1.1580  177.500   1.1420 2.274000 1.626000 
1 1 1   13    8   23 o   88.750   0.4549   89.570   0.6524   87.930   0.6341 1.632000 0.9098000 
1 1 1   13    8   24 f  196.900   0.8931  197.300   1.2670  196.400   1.2590 0.8982000 1.786000 
1 1 1   13    8   25 o   78.980   0.4305   78.610   0.6142   79.350   0.6033 -0.7475000 0.8610000 
1 1 1   13    8   26 o  132.300   0.6197  131.700   0.8744  132.900   0.8783 -1.203000 1.239000 
1 1 1   13    8   27 o  125.300   0.5939  124.400   0.8371  126.300   0.8426 -1.947000 1.188000 
1 1 1   13    8   28 o   83.770   0.4858   84.630   0.7418   82.910   0.6275 1.722000 0.9716000 
1 1 1   13    8   29 o   69.210   0.4571   68.950   0.6921   69.470   0.5973 -0.5249000 0.9142000 
1 1 1   13    8   30 o   86.270   0.4562   87.310   0.6494   85.220   0.6410 2.087000 0.9124000 
1 1 1   13    8   31 o  102.800   0.5101  102.800   0.7225  102.800   0.7203 0.7324000E-01 1.020000 
1 1 1   13    8   32 o   77.880   0.4366   77.420   0.6160   78.340   0.6188 -0.9257000 0.8731000 
1 1 1   13    8   33 o   83.010   0.4516   82.470   0.6404   83.550   0.6369 -1.079000 0.9032000 
1 1 1   13    8   34 o   94.750   0.4824   94.900   0.6855   94.590   0.6790 0.3103000 0.9649000 
1 1 1   13    8   35 o   63.250   0.4130   63.960   0.5861   62.540   0.5820 1.421000 0.8259000 
1 1 1   13    8   36 o   13.820   1.5800   14.400   1.8800   13.250   2.5400 1.151000 3.160000 
1 1 1   13    8   37 o   15.530   1.0470   14.690   1.5830   16.360   1.3700 -1.669000 2.094000 
1 1 1   13    8   38 o   36.580   0.4875   36.240   0.6921   36.930   0.6867 -0.6907000 0.9750000 
1 1 1   13    8   39 o   34.760   0.4749   33.270   0.7329   36.240   0.6041 -2.968000 0.9498000 
1 1 1   13    8   40 o   34.180   0.4842   34.440   0.7202   33.930   0.6473 0.5069000 0.9684000 
1 1 1   13    8   41 o   70.050   0.3950   70.670   0.5905   69.440   0.5247 1.230000 0.7899000 
1 1 1   13    8   42 o   14.460   1.1600   12.340   1.9600   16.580   1.2430 -4.241000 2.321000 
1 1 1   13    8   43 o   51.700   0.4139   51.690   0.5932   51.720   0.5772 -0.3033000E-01 0.8277000 
1 1 1   13    8   44 o   24.210   0.6585   24.180   0.9442   24.250   0.9182 -0.7184000E-01 1.317000 
1 1 1   13    8   45 o   15.490   1.0090   15.290   1.4700   15.700   1.3830 -0.4132000 2.018000 
1 1 1   13    8   46 o   18.780   0.9158   18.600   1.3980   18.970   1.1830 -0.3737000 1.832000 
1 1 1   13    8   47 o   14.880   1.0960   15.880   1.4570   13.890   1.6390 1.985000 2.193000 
1 1 1   13    8   48 o   21.220   0.7541   21.710   1.0540   20.730   1.0790 0.9863000 1.508000 
1 1 1   13    8   49 o   29.220   0.6290   30.010   0.9426   28.430   0.8331 1.577000 1.258000 
1 1 1   13    8   50 o   27.010   0.7923   26.210   1.2890   27.820   0.9214 -1.613000 1.585000 
1 1 1   13    8   51 o   43.610   0.4905   44.350   0.7002   42.870   0.6870 1.478000 0.9809000 
1 1 1   13    8   52 o   22.960   0.9039   21.860   1.4810   24.070   1.0370 -2.213000 1.808000 
1 1 1   13    8   53 o   29.010   0.7582   27.480   1.1400   30.540   0.9993 -3.053000 1.516000 
1 1 1   13    8   54 o   17.830   1.1490   18.270   1.6070   17.390   1.6430 0.8755000 2.298000 
1 1 1   13    8   55 f   24.640   1.1420  ?   ?    24.640   1.1420      ?      ? 
1 1 1   13    8   56 o   5.4710   2.4180   5.4710   2.4180  ?   ?       ?      ? 
1 1 1   13    8   57 o   10.110   2.7040   10.110   2.7040  ?   ?       ?      ? 
1 1 1   13    8   58 o   8.4200   1.7960   7.2360   2.6610   9.6040   2.4130 -2.368000 3.592000 
1 1 1   13    8   59 o   7.9870   2.1040   8.2100   2.7290   7.7650   3.2030 0.4449000 4.208000 
1 1 1   13    8   60 o   6.1890   1.9000   6.1880   2.5120   6.1900   2.8510 -0.2241000E-02 3.799000 
1 1 1   13    8   61 o   8.7970   2.0520   9.0470   2.4210   8.5470   3.3130 0.5003000 4.103000 
1 1 1   13    8   62 o   10.130   1.8350   8.0700   2.2580   12.190   2.8930 -4.116000 3.670000 
1 1 1   13    8   63 o   10.410   2.0370   10.750   2.8130   10.060   2.9470 0.6887000 4.074000 
1 1 1   13    9    0 f   53.260   0.4826   53.260   0.4826   53.260   0.4826 0.000000 0.000000 
1 1 1   13    9    1 o   66.960   0.4273   66.500   0.6012   67.430   0.6075 -0.9283000 0.8547000 
1 1 1   13    9    2 o   93.230   0.4544   92.200   0.6373   94.250   0.6479 -2.044000 0.9088000 
1 1 1   13    9    3 o   90.550   0.4445   91.080   0.6328   90.020   0.6244 1.066000 0.8889000 
1 1 1   13    9    4 f  141.600   0.6509  140.400   0.9129  142.800   0.9281 -2.312000 1.302000 
1 1 1   13    9    5 o   13.240   0.8211   12.880   1.2090   13.610   1.1110 -0.7256000 1.642000 
1 1 1   13    9    6 o   55.820   0.3498   54.980   0.4964   56.670   0.4930 -1.694000 0.6996000 
1 1 1   13    9    7 o  104.600   0.4984  105.000   0.7075  104.100   0.7021 0.8792000 0.9967000 
1 1 1   13    9    8 o   66.710   0.3691   66.440   0.5221   66.990   0.5219 -0.5486000 0.7382000 
1 1 1   13    9    9 o   89.010   0.4402   89.560   0.6256   88.460   0.6194 1.105000 0.8804000 
1 1 1   13    9   10 o   65.980   0.3683   65.310   0.5163   66.640   0.5254 -1.331000 0.7366000 
1 1 1   13    9   11 o   58.030   0.3572   58.570   0.5064   57.500   0.5041 1.073000 0.7145000 
1 1 1   13    9   12 f  163.600   0.7459  164.200   1.0590  163.000   1.0510 1.198000 1.492000 
1 1 1   13    9   13 o  156.200   0.7146  156.200   1.0120  156.100   1.0100 0.1476000 1.429000 
1 1 1   13    9   14 f  167.100   0.7620  167.200   1.0780  167.000   1.0770 0.1845000 1.524000 
1 1 1   13    9   15 f  130.300   0.6063  129.800   0.8543  130.900   0.8605 -1.131000 1.213000 
1 1 1   13    9   16 o   54.890   0.3596   55.400   0.5114   54.380   0.5057 1.015000 0.7192000 
1 1 1   13    9   17 o  163.300   0.7462  163.200   1.0550  163.500   1.0560 -0.3109000 1.492000 
1 1 1   13    9   18 o  111.800   0.5323  111.700   0.7506  111.900   0.7551 -0.2310000 1.065000 
1 1 1   13    9   19 o   18.650   0.7030   18.780   1.0170   18.530   0.9709 0.2483000 1.406000 
1 1 1   13    9   20 o  120.200   0.5654  121.700   0.8103  118.700   0.7887 2.961000 1.131000 
1 1 1   13    9   21 f   47.690   0.3871   48.140   0.5590   47.230   0.5357 0.9159000 0.7742000 
1 1 1   13    9   22 o   62.680   0.3924   62.880   0.5579   62.470   0.5521 0.4121000 0.7849000 
1 1 1   13    9   23 o   56.550   0.4023   56.630   0.5809   56.470   0.5566 0.1651000 0.8045000 
1 1 1   13    9   24 o  111.600   0.5364  111.400   0.7599  111.800   0.7572 -0.3926000 1.073000 
1 1 1   13    9   25 o   38.300   0.5020   37.130   0.7760   39.470   0.6370 -2.337000 1.004000 
1 1 1   13    9   26 o  171.700   0.8486  171.400   1.2820  172.000   1.1130 -0.5853000 1.697000 
1 1 1   13    9   27 o  174.400   0.8622  174.400   1.3030  174.400   1.1290 -0.3587000E-01 1.724000 
1 1 1   13    9   28 o   6.7030   1.7790   7.7780   2.6250   5.6280   2.4000 2.150000 3.557000 
1 1 1   13    9   29 o  148.400   0.6892  148.700   0.9767  148.200   0.9726 0.4959000 1.378000 
1 1 1   13    9   30 o   53.560   0.4178   54.360   0.5959   52.760   0.5858 1.598000 0.8357000 
1 1 1   13    9   31 f  108.800   0.5316  108.900   0.7524  108.600   0.7514 0.3157000 1.063000 
1 1 1   13    9   32 o   71.890   0.4248   72.010   0.5992   71.760   0.6021 0.2541000 0.8495000 
1 1 1   13    9   33 o   62.250   0.4126   61.900   0.5870   62.600   0.5801 -0.6932000 0.8253000 
1 1 1   13    9   34 o   22.040   0.7526   22.370   1.0560   21.710   1.0730 0.6608000 1.505000 
1 1 1   13    9   35 o   20.950   0.8071   21.240   1.1200   20.660   1.1620 0.5844000 1.614000 
1 1 1   13    9   36 o   53.010   0.4528   53.290   0.6837   52.720   0.5940 0.5748000 0.9057000 
1 1 1   13    9   37 o   57.590   0.3913   57.670   0.5850   57.520   0.5199 0.1552000 0.7826000 
1 1 1   13    9   38 o   53.690   0.3926   53.780   0.5900   53.600   0.5179 0.1782000 0.7851000 
1 1 1   13    9   39 o   72.340   0.4023   72.700   0.6030   71.990   0.5327 0.7075000 0.8046000 
1 1 1   13    9   40 o   29.240   0.5754   30.030   0.8145   28.450   0.8129 1.579000 1.151000 
1 1 1   13    9   41 o   89.410   0.4677   89.600   0.6653   89.220   0.6575 0.3770000 0.9353000 
1 1 1   13    9   42 o   4.9640   1.5300   6.2870   2.4680   3.6410   1.8090 2.645000 3.060000 
1 1 1   13    9   43 o   38.890   0.4802   39.600   0.6827   38.190   0.6755 1.407000 0.9604000 
1 1 1   13    9   44 f   47.270   0.4262   47.560   0.6075   46.980   0.5978 0.5807000 0.8523000 
1 1 1   13    9   45 f   30.300   0.5666   30.200   0.8050   30.410   0.7976 -0.2182000 1.133000 
1 1 1   13    9   46 o   45.010   0.4425   45.350   0.6290   44.670   0.6224 0.6785000 0.8849000 
1 1 1   13    9   47 o   22.510   0.7390   22.070   1.0650   22.950   1.0240 -0.8804000 1.478000 
1 1 1   13    9   48 o   20.670   0.8932   19.900   1.4210   21.450   1.0830 -1.551000 1.786000 
1 1 1   13    9   49 o   23.440   0.6988   22.980   1.0260   23.910   0.9485 -0.9354000 1.398000 
1 1 1   13    9   50 o   24.920   0.6985   24.080   1.0970   25.770   0.8644 -1.684000 1.397000 
1 1 1   13    9   51 f   35.530   0.6221   35.140   0.9614   35.920   0.7896 -0.7827000 1.244000 
1 1 1   13    9   52 o   5.5320   1.7010   5.5840   2.4010   5.4800   2.4090 0.1040000 3.402000 
1 1 1   13    9   53 o   6.4500   1.8410   6.8070   2.7700   6.0930   2.4250 0.7132000 3.682000 
1 1 1   13    9   54 o   4.7090   1.5900   4.9890   2.3610   4.4290   2.1290 0.5601000 3.179000 
1 1 1   13    9   55 o   33.910   0.7072   33.430   1.0320   34.400   0.9671 -0.9702000 1.414000 
1 1 1   13    9   57 o   16.550   1.2240   18.760   1.5230   14.340   1.9180 4.423000 2.449000 
1 1 1   13    9   58 o   10.710   1.8160   11.700   2.4400   9.7150   2.6910 1.987000 3.632000 
1 1 1   13    9   59 o   6.5100   1.8250   6.7220   2.6680   6.2970   2.4910 0.4251000 3.650000 
1 1 1   13    9   60 o   6.6510   1.7780   5.9970   2.5710   7.3060   2.4560 -1.309000 3.556000 
1 1 1   13    9   61 f   7.6230   2.1180   6.1600   2.5090   9.0870   3.4130 -2.927000 4.236000 
1 1 1   13    9   62 o   11.960   1.7390   8.3290   2.3900   15.580   2.5270 -7.255000 3.478000 
1 1 1   13   10    0 o   71.900   0.6283   71.900   0.6283   71.900   0.6283 0.000000 0.000000 
1 1 1   13   10    1 o   71.680   0.3831   71.320   0.5386   72.050   0.5449 -0.7309000 0.7662000 
1 1 1   13   10    2 o   96.980   0.4705   97.250   0.6654   96.700   0.6655 0.5441000 0.9411000 
1 1 1   13   10    3 o   73.150   0.3883   72.400   0.5448   73.900   0.5534 -1.503000 0.7766000 
1 1 1   13   10    4 o  162.700   0.7418  162.400   1.0470  163.000   1.0510 -0.6277000 1.484000 
1 1 1   13   10    5 o   51.580   0.3466   51.780   0.4881   51.390   0.4922 0.3943000 0.6932000 
1 1 1   13   10    6 o  125.700   0.5852  125.400   0.8260  126.100   0.8292 -0.7353000 1.170000 
1 1 1   13   10    7 f   21.450   0.6673   19.200   1.0110   23.710   0.8715 -4.514000 1.335000 
1 1 1   13   10    8 o   31.080   0.4181   31.760   0.5893   30.400   0.5934 1.365000 0.8363000 
1 1 1   13   10    9 o   53.810   0.3526   53.280   0.5009   54.350   0.4964 -1.077000 0.7052000 
1 1 1   13   10   10 o  171.000   0.7783  169.900   1.0930  172.100   1.1080 -2.193000 1.557000 
1 1 1   13   10   11 o  114.500   0.5401  115.100   0.7681  113.900   0.7595 1.182000 1.080000 
1 1 1   13   10   12 o  229.000   1.0320  229.600   1.4640  228.500   1.4560 1.108000 2.064000 
1 1 1   13   10   13 o  132.700   0.6155  132.800   0.8716  132.600   0.8694 0.2780000 1.231000 
1 1 1   13   10   14 o  158.100   0.7232  157.700   1.0200  158.600   1.0250 -0.9442000 1.446000 
1 1 1   13   10   15 o   54.220   0.3648   53.980   0.5198   54.460   0.5118 -0.4776000 0.7295000 
1 1 1   13   10   16 o  109.100   0.5200  108.800   0.7347  109.400   0.7361 -0.6867000 1.040000 
1 1 1   13   10   17 o  183.900   0.8351  183.600   1.1800  184.100   1.1820 -0.4838000 1.670000 
1 1 1   13   10   18 o  175.300   0.7984  175.300   1.1290  175.300   1.1290 -0.7542000E-01 1.597000 
1 1 1   13   10   19 o   62.410   0.4108   62.030   0.6250   62.780   0.5331 -0.7529000 0.8215000 
1 1 1   13   10   20 o   19.180   0.7099   19.980   1.0090   18.380   0.9991 1.607000 1.420000 
1 1 1   13   10   21 o  110.200   0.5731  111.100   0.8741  109.300   0.7415 1.798000 1.146000 
1 1 1   13   10   22 o   89.660   0.4586   89.530   0.6535   89.790   0.6436 -0.2614000 0.9172000 
1 1 1   13   10   23 o   74.480   0.5173   74.310   0.8475   74.650   0.5932 -0.3402000 1.035000 
1 1 1   13   10   24 o   75.590   0.4583   75.180   0.6985   75.990   0.5934 -0.8106000 0.9166000 
1 1 1   13   10   25 o   42.090   0.5071   39.110   0.7282   45.070   0.7059 -5.964000 1.014000 
1 1 1   13   10   26 o  124.600   0.5903  124.800   0.8362  124.300   0.8334 0.5134000 1.181000 
1 1 1   13   10   27 o  153.700   0.7108  153.300   1.0030  154.000   1.0080 -0.6890000 1.422000 
1 1 1   13   10   28 o  118.800   0.5688  119.100   0.8043  118.600   0.8044 0.4964000 1.138000 
1 1 1   13   10   29 f   74.540   0.4293   74.530   0.6053   74.550   0.6088 -0.1934000E-01 0.8585000 
1 1 1   13   10   30 o   37.380   0.5054   36.780   0.7140   37.980   0.7156 -1.191000 1.011000 
1 1 1   13   10   31 f   71.640   0.4899   69.340   0.6754   73.950   0.7097 -4.610000 0.9797000 
1 1 1   13   10   32 o   45.040   0.4451   45.010   0.6308   45.080   0.6282 -0.7675000E-01 0.8903000 
1 1 1   13   10   33 o   22.200   0.7975   21.860   1.1480   22.550   1.1070 -0.6882000 1.595000 
1 1 1   13   10   34 o   65.730   0.3944   66.020   0.5874   65.440   0.5265 0.5745000 0.7888000 
1 1 1   13   10   35 o   42.120   0.5476   41.910   0.7628   42.330   0.7858 -0.4241000 1.095000 
1 1 1   13   10   36 o   61.530   0.3938   61.630   0.5846   61.420   0.5277 0.2013000 0.7876000 
1 1 1   13   10   37 o   57.100   0.3930   56.850   0.5879   57.340   0.5218 -0.4935000 0.7861000 
1 1 1   13   10   38 o   27.430   0.6164   26.420   0.9167   28.430   0.8242 -2.013000 1.233000 
1 1 1   13   10   39 o   81.370   0.4454   81.250   0.6322   81.480   0.6276 -0.2290000 0.8908000 
1 1 1   13   10   40 o   60.760   0.4122   61.280   0.5908   60.230   0.5749 1.052000 0.8244000 
1 1 1   13   10   41 o   67.550   0.4196   67.460   0.5972   67.630   0.5896 -0.1767000 0.8392000 
1 1 1   13   10   42 o   36.710   0.5813   36.000   0.8176   37.420   0.8265 -1.421000 1.163000 
1 1 1   13   10   43 o   46.190   0.4461   46.160   0.6371   46.230   0.6245 -0.7042000E-01 0.8922000 
1 1 1   13   10   44 o   28.910   0.6103   28.080   0.8881   29.730   0.8374 -1.650000 1.221000 
1 1 1   13   10   45 o   16.610   1.0290   18.050   1.3360   15.170   1.5650 2.884000 2.058000 
1 1 1   13   10   46 f   17.340   1.0000   17.940   1.3730   16.740   1.4550 1.206000 2.000000 
1 1 1   13   10   47 o   33.650   0.5454   34.700   0.7457   32.590   0.7961 2.105000 1.091000 
1 1 1   13   10   48 o   28.010   0.6343   28.440   0.8862   27.580   0.9079 0.8604000 1.269000 
1 1 1   13   10   49 o   24.100   0.7143   22.010   1.1040   26.190   0.9069 -4.177000 1.429000 
1 1 1   13   10   50 o   18.300   0.8711   18.310   1.2300   18.290   1.2340 0.2355000E-01 1.742000 
1 1 1   13   10   51 o   10.880   1.7690   14.150   2.3380   7.6110   2.6560 6.536000 3.538000 
1 1 1   13   10   52 o   13.040   1.3750   13.920   1.8280   12.170   2.0560 1.752000 2.751000 
1 1 1   13   10   53 o   19.770   0.8604   18.880   1.2610   20.660   1.1710 -1.782000 1.721000 
1 1 1   13   10   54 f   7.5960   1.8130   8.6670   2.6030   6.5250   2.5230 2.141000 3.625000 
1 1 1   13   10   55 o   15.360   1.3120   15.970   2.1500   14.760   1.5050 1.206000 2.625000 
1 1 1   13   10   56 o   9.7330   1.2880   3.7680   1.8800   15.700   1.7620 -11.93000 2.577000 
1 1 1   13   10   57 o   35.670   0.6419   36.420   0.9095   34.910   0.9062 1.517000 1.284000 
1 1 1   13   10   58 o   6.9550   2.7730  ?   ?    6.9550   2.7730      ?      ? 
1 1 1   13   10   59 o   6.8870   1.8450   8.3270   2.7970   5.4480   2.4060 2.879000 3.689000 
1 1 1   13   10   60 f   5.5370   1.7020   5.1200   2.3440   5.9550   2.4680 -0.8354000 3.403000 
1 1 1   13   10   61 o   12.940   1.3490   12.620   2.1090   13.250   1.6840 -0.6325000 2.699000 
1 1 1   13   10   62 o   7.5610   1.8980   8.7240   2.4750   6.3990   2.8770 2.326000 3.795000 
1 1 1   13   11    0 o  149.900   1.1230  149.900   1.1230  149.900   1.1230 0.000000 0.000000 
1 1 1   13   11    1 o   25.520   0.5683   26.370   0.8012   24.670   0.8062 1.700000 1.137000 
1 1 1   13   11    2 o   65.070   0.3500   65.600   0.4647   64.540   0.5235 1.065000 0.7000000 
1 1 1   13   11    3 o   98.510   0.4776   98.230   0.6746   98.780   0.6762 -0.5564000 0.9552000 
1 1 1   13   11    4 o  205.600   0.9289  206.000   1.3160  205.300   1.3120 0.6682000 1.858000 
1 1 1   13   11    5 o   31.180   0.4132   30.770   0.6115   31.580   0.5558 -0.8134000 0.8263000 
1 1 1   13   11    6 o  122.500   0.5738  122.700   0.8132  122.400   0.8097 0.2871000 1.148000 
1 1 1   13   11    7 o  168.900   0.7302  168.600   0.9718  169.200   1.0900 -0.5931000 1.460000 
1 1 1   13   11    8 o  157.500   0.6830  157.700   0.9124  157.200   1.0170 0.4972000 1.366000 
1 1 1   13   11    9 o   70.720   0.4228   70.480   0.5518   70.950   0.6409 -0.4709000 0.8457000 
1 1 1   13   11   10 o  149.200   0.6506  149.100   0.8668  149.300   0.9705 -0.2388000 1.301000 
1 1 1   13   11   11 o  178.000   0.7676  178.300   1.0250  177.700   1.1430 0.6082000 1.535000 
1 1 1   13   11   12 o   97.590   0.4528   97.420   0.6036   97.770   0.6750 -0.3544000 0.9055000 
1 1 1   13   11   13 o   86.450   0.4144   86.610   0.5552   86.290   0.6155 0.3166000 0.8289000 
1 1 1   13   11   14 o   25.110   0.5183   25.110   0.7540   25.110   0.7112 0.4339000E-02 1.037000 
1 1 1   13   11   15 o   41.690   0.3863   41.430   0.5567   41.940   0.5358 -0.5079000 0.7726000 
1 1 1   13   11   16 o   74.810   0.4034   74.100   0.5715   75.520   0.5694 -1.417000 0.8068000 
1 1 1   13   11   17 o   89.060   0.4501   88.900   0.6364   89.210   0.6367 -0.3091000 0.9002000 
1 1 1   13   11   18 o  160.800   0.7359  160.300   1.0380  161.200   1.0440 -0.8816000 1.472000 
1 1 1   13   11   19 o   48.320   0.3888   47.880   0.5513   48.770   0.5483 -0.8942000 0.7775000 
1 1 1   13   11   20 o   62.710   0.4179   62.630   0.6304   62.790   0.5487 -0.1520000 0.8358000 
1 1 1   13   11   21 o  162.700   0.8067  162.900   1.2220  162.500   1.0530 0.4065000 1.613000 
1 1 1   13   11   22 o  227.000   1.0260  227.600   1.4540  226.500   1.4480 1.082000 2.051000 
1 1 1   13   11   23 o   87.950   0.4562   87.750   0.6456   88.160   0.6448 -0.4134000 0.9125000 
1 1 1   13   11   24 o   83.260   0.4435   82.560   0.6233   83.950   0.6311 -1.382000 0.8870000 
1 1 1   13   11   25 o   48.100   0.4597   46.000   0.6120   50.200   0.6863 -4.196000 0.9195000 
1 1 1   13   11   26 o   84.410   0.4510   84.960   0.6380   83.860   0.6376 1.103000 0.9020000 
1 1 1   13   11   27 o  143.700   0.6681  144.000   0.9464  143.500   0.9431 0.4924000 1.336000 
1 1 1   13   11   28 o   66.620   0.4189   66.850   0.5916   66.380   0.5934 0.4713000 0.8379000 
1 1 1   13   11   29 o   82.900   0.4472   82.160   0.6306   83.640   0.6342 -1.474000 0.8944000 
1 1 1   13   11   30 o   44.570   0.4940   43.950   0.7581   45.190   0.6336 -1.239000 0.9880000 
1 1 1   13   11   31 o  121.500   0.5511  122.100   0.8249  120.900   0.7312 1.251000 1.102000 
1 1 1   13   11   32 o   46.760   0.4287   46.510   0.6433   47.000   0.5668 -0.4984000 0.8574000 
1 1 1   13   11   33 o   14.720   1.1050   14.320   1.6880   15.130   1.4260 -0.8079000 2.210000 
1 1 1   13   11   34 o   70.170   0.4041   69.790   0.5990   70.540   0.5425 -0.7513000 0.8081000 
1 1 1   13   11   35 o   49.600   0.4704   50.340   0.6097   48.860   0.7164 1.472000 0.9407000 
1 1 1   13   11   36 f   12.300   1.3730   11.900   2.0190   12.700   1.8600 -0.8051000 2.746000 
1 1 1   13   11   37 o   19.550   0.8592   19.090   1.2290   20.020   1.2010 -0.9320000 1.718000 
1 1 1   13   11   38 o   71.170   0.4249   71.300   0.6020   71.030   0.5998 0.2769000 0.8498000 
1 1 1   13   11   39 o   21.240   0.8647   21.320   1.3090   21.170   1.1300 0.1520000 1.729000 
1 1 1   13   11   40 o   33.020   0.5511   32.890   0.7900   33.150   0.7687 -0.2674000 1.102000 
1 1 1   13   11   41 o   30.950   0.6742   31.100   0.9589   30.800   0.9481 0.3002000 1.348000 
1 1 1   13   11   42 o   13.510   1.7050   13.310   2.6430   13.700   2.1550 -0.3950000 3.410000 
1 1 1   13   11   43 o   69.240   0.4291   69.470   0.6105   69.000   0.6032 0.4658000 0.8583000 
1 1 1   13   11   44 o   22.730   0.7659   22.720   1.0950   22.750   1.0710 -0.2506000E-01 1.532000 
1 1 1   13   11   45 o   25.860   0.6902   25.200   1.0020   26.510   0.9496 -1.313000 1.380000 
1 1 1   13   11   46 o   32.470   0.5707   32.940   0.8067   32.010   0.8076 0.9339000 1.141000 
1 1 1   13   11   47 o   30.780   0.6591   29.630   1.0380   31.930   0.8124 -2.298000 1.318000 
1 1 1   13   11   48 o   64.170   0.4299   64.490   0.6065   63.860   0.6093 0.6339000 0.8597000 
1 1 1   13   11   49 o   20.780   0.8367   20.680   1.1820   20.870   1.1850 -0.1913000 1.673000 
1 1 1   13   11   50 o   11.180   1.4830   11.720   1.9880   10.640   2.2030 1.089000 2.967000 
1 1 1   13   11   51 o   13.190   1.6230   17.680   1.8870   8.6980   2.6410 8.987000 3.246000 
1 1 1   13   11   52 o   16.010   1.0320   15.770   1.6390   16.260   1.2540 -0.4866000 2.063000 
1 1 1   13   11   53 o   10.140   1.6570   8.0390   2.6270   12.250   2.0190 -4.206000 3.313000 
1 1 1   13   11   54 f   14.120   1.3390   16.730   1.5000   11.520   2.2180 5.212000 2.677000 
1 1 1   13   11   55 o   16.140   1.1140   15.280   1.7020   17.010   1.4370 -1.730000 2.227000 
1 1 1   13   11   56 f   28.590   1.1570   28.590   1.1570  ?   ?       ?      ? 
1 1 1   13   11   57 o   8.1900   1.9910   9.6340   2.8630   6.7460   2.7690 2.888000 3.983000 
1 1 1   13   11   58 f   9.4850   2.0460   9.5120   2.9130   9.4580   2.8740 0.5365000E-01 4.092000 
1 1 1   13   11   59 o   20.590   1.0600   21.290   1.4700   19.880   1.5270 1.411000 2.120000 
1 1 1   13   11   60 o   5.3330   1.7050   6.1340   2.6300   4.5320   2.1720 1.602000 3.411000 
1 1 1   13   11   61 o   5.7170   1.7200   6.2500   2.5530   5.1830   2.3060 1.067000 3.441000 
1 1 1   13   11   62 o   13.150   1.3210   11.230   2.1790   15.080   1.4950 -3.843000 2.642000 
1 1 1   13   12    0 o   46.780   0.5067   46.780   0.5067   46.780   0.5067 0.000000 0.000000 
1 1 1   13   12    1 o   53.250   0.3566   53.150   0.4978   53.360   0.5107 -0.2078000 0.7131000 
1 1 1   13   12    2 o   67.840   0.3794   68.550   0.5371   67.130   0.5361 1.416000 0.7588000 
1 1 1   13   12    3 o   95.520   0.4703   95.190   0.6603   95.850   0.6700 -0.6596000 0.9406000 
1 1 1   13   12    4 o  247.600   1.1140  248.300   1.5800  246.900   1.5710 1.341000 2.228000 
1 1 1   13   12    5 o  148.600   0.6837  149.500   0.9725  147.600   0.9614 1.804000 1.367000 
1 1 1   13   12    6 o  163.900   0.7494  165.300   1.0680  162.600   1.0520 2.676000 1.499000 
1 1 1   13   12    7 o  150.600   0.7486  149.600   0.9734  151.500   1.1380 -1.821000 1.497000 
1 1 1   13   12    8 o  149.900   0.7441  150.400   0.9777  149.400   1.1220 1.077000 1.488000 
1 1 1   13   12    9 o   75.780   0.4030   76.080   0.5729   75.490   0.5669 0.5957000 0.8060000 
1 1 1   13   12   10 o   19.090   0.6716   20.760   0.8775   17.430   1.0170 3.329000 1.343000 
1 1 1   13   12   11 o   83.270   0.4305   83.410   0.6098   83.140   0.6078 0.2764000 0.8609000 
1 1 1   13   12   12 o  158.900   0.7284  158.700   1.0290  159.200   1.0310 -0.5627000 1.457000 
1 1 1   13   12   13 o  139.600   0.6468  138.700   0.9103  140.500   0.9190 -1.794000 1.294000 
1 1 1   13   12   14 o   46.450   0.3815   46.510   0.5447   46.380   0.5344 0.1266000 0.7631000 
1 1 1   13   12   15 o   82.660   0.4663   81.840   0.6066   83.490   0.7085 -1.651000 0.9327000 
1 1 1   13   12   16 o   80.750   0.4942   79.890   0.7003   81.610   0.6975 -1.721000 0.9884000 
1 1 1   13   12   17 o   97.410   0.5181   96.980   0.7832   97.840   0.6784 -0.8525000 1.036000 
1 1 1   13   12   18 o  141.300   0.6542  140.800   0.9228  141.700   0.9277 -0.8833000 1.308000 
1 1 1   13   12   19 o   91.160   0.4356   90.980   0.5785   91.330   0.6514 -0.3483000 0.8712000 
1 1 1   13   12   20 o   24.880   0.5713   24.930   0.7574   24.840   0.8555 0.9907000E-01 1.143000 
1 1 1   13   12   21 o   55.240   0.5019   55.090   0.8261   55.380   0.5702 -0.2893000 1.004000 
1 1 1   13   12   22 o  113.000   0.5434  113.000   0.7685  113.000   0.7684 -0.2183000E-01 1.087000 
1 1 1   13   12   23 o  145.100   0.6741  145.700   0.9560  144.600   0.9508 1.077000 1.348000 
1 1 1   13   12   24 o   66.110   0.4132   65.810   0.5863   66.400   0.5825 -0.5862000 0.8264000 
1 1 1   13   12   25 o   60.650   0.4056   60.220   0.5717   61.080   0.5755 -0.8619000 0.8112000 
1 1 1   13   12   26 o   75.190   0.4968   74.830   0.6990   75.560   0.7061 -0.7292000 0.9936000 
1 1 1   13   12   27 o   66.400   0.4353   66.050   0.6862   66.760   0.5358 -0.7131000 0.8706000 
1 1 1   13   12   28 o   39.220   0.4844   38.130   0.6885   40.310   0.6815 -2.185000 0.9687000 
1 1 1   13   12   29 o   13.040   1.2860   11.860   2.0570   14.230   1.5450 -2.365000 2.573000 
1 1 1   13   12   30 o   17.980   0.8990   17.940   1.3380   18.010   1.2010 -0.7019000E-01 1.798000 
1 1 1   13   12   31 o   26.290   0.6586   26.660   0.9144   25.910   0.9481 0.7552000 1.317000 
1 1 1   13   12   32 o   14.200   1.2880   11.560   2.1440   16.830   1.4300 -5.272000 2.577000 
1 1 1   13   12   33 o   57.040   0.4229   57.160   0.5985   56.920   0.5976 0.2380000 0.8457000 
1 1 1   13   12   34 o   29.710   0.6996   29.540   0.9854   29.880   0.9934 -0.3396000 1.399000 
1 1 1   13   12   35 o   27.440   0.6336   27.310   0.9086   27.570   0.8834 -0.2567000 1.267000 
1 1 1   13   12   36 o   46.250   0.4573   46.210   0.6506   46.300   0.6426 -0.8747000E-01 0.9145000 
1 1 1   13   12   37 o   86.030   0.4626   85.650   0.6515   86.410   0.6570 -0.7533000 0.9253000 
1 1 1   13   12   38 o   75.350   0.4726   74.280   0.6148   76.420   0.7180 -2.133000 0.9452000 
1 1 1   13   12   39 o   55.560   0.4265   55.970   0.6033   55.140   0.6030 0.8240000 0.8530000 
1 1 1   13   12   40 o   41.460   0.4757   41.110   0.6762   41.810   0.6693 -0.6951000 0.9514000 
1 1 1   13   12   41 o   59.840   0.4268   59.220   0.6028   60.460   0.6045 -1.238000 0.8537000 
1 1 1   13   12   42 o   40.170   0.5346   39.720   0.8068   40.610   0.7017 -0.8895000 1.069000 
1 1 1   13   12   43 o   26.680   0.6659   26.450   0.9470   26.920   0.9363 -0.4663000 1.332000 
1 1 1   13   12   44 o   37.930   0.5067   38.190   0.7183   37.660   0.7147 0.5247000 1.013000 
1 1 1   13   12   45 o   15.590   1.1410   16.560   1.5320   14.620   1.6910 1.947000 2.282000 
1 1 1   13   12   46 o   47.520   0.4604   47.200   0.6563   47.830   0.6460 -0.6307000 0.9208000 
1 1 1   13   12   47 o   26.770   0.6974   25.820   1.0190   27.720   0.9530 -1.902000 1.395000 
1 1 1   13   12   48 o   52.840   0.4473   53.160   0.6284   52.520   0.6366 0.6427000 0.8945000 
1 1 1   13   12   49 f   48.210   0.4478   48.040   0.6280   48.380   0.6387 -0.3416000 0.8957000 
1 1 1   13   12   50 o   5.6230   1.6320   6.7790   2.5140   4.4680   2.0810 2.311000 3.263000 
1 1 1   13   12   51 o   14.890   1.1630   15.450   1.6710   14.330   1.6170 1.123000 2.325000 
1 1 1   13   12   52 o   5.7600   1.6750   5.9820   2.4130   5.5380   2.3230 0.4442000 3.350000 
1 1 1   13   12   53 o   5.6230   1.6210   5.4910   2.2650   5.7550   2.3190 -0.2638000 3.241000 
1 1 1   13   12   54 o   18.880   0.9797   17.090   1.5060   20.670   1.2540 -3.585000 1.959000 
1 1 1   13   12   55 o   30.820   0.6389   31.300   0.9067   30.350   0.9004 0.9460000 1.278000 
1 1 1   13   12   56 o   4.8800   1.5620   5.5460   2.4010   4.2130   1.9990 1.333000 3.124000 
1 1 1   13   12   57 o   8.5380   1.6730   7.0700   2.4370   10.010   2.2910 -2.935000 3.345000 
1 1 1   13   12   58 o   10.540   1.9940   11.080   2.7790   10.010   2.8600 1.065000 3.987000 
1 1 1   13   12   60 o   5.8470   1.8400   5.3530   2.4840   6.3410   2.7140 -0.9880000 3.680000 
1 1 1   13   12   61 o   10.340   1.8140   11.880   2.3900   8.8010   2.7300 3.081000 3.629000 
1 1 1   13   12   62 o   9.2680   1.8120   9.4920   2.5660   9.0440   2.5600 0.4481000 3.625000 
1 1 1   13   13    0 o   60.800   0.7495   60.800   0.7495   60.800   0.7495 0.000000 0.000000 
1 1 1   13   13    1 o   70.060   0.5507   70.060   0.5507   70.060   0.5507 0.000000 0.000000 
1 1 1   13   13    2 o  106.900   0.7264  106.900   0.7264  106.900   0.7264 0.000000 0.000000 
1 1 1   13   13    3 o  213.300   1.3630  213.300   1.3630  213.300   1.3630 0.000000 0.000000 
1 1 1   13   13    4 o   9.3210   1.9600   9.3210   1.9600   9.3210   1.9600 0.000000 0.000000 
1 1 1   13   13    5 o   53.470   0.5174   53.470   0.5174   53.470   0.5174 0.000000 0.000000 
1 1 1   13   13    6 o  103.800   0.7113  103.800   0.7113  103.800   0.7113 0.000000 0.000000 
1 1 1   13   13    7 o  111.100   0.7537  111.100   0.7537  111.100   0.7537 0.000000 0.000000 
1 1 1   13   13    8 o   7.4570   2.2990   7.4570   2.2990   7.4570   2.2990 0.000000 0.000000 
1 1 1   13   13    9 o   94.610   0.6671   94.610   0.6671   94.610   0.6671 0.000000 0.000000 
1 1 1   13   13   10 o   33.250   0.6500   33.250   0.6500   33.250   0.6500 0.000000 0.000000 
1 1 1   13   13   11 o   42.590   0.5658   42.590   0.5658   42.590   0.5658 0.000000 0.000000 
1 1 1   13   13   12 o   44.800   0.6392   44.800   0.6392   44.800   0.6392 0.000000 0.000000 
1 1 1   13   13   13 o  137.000   1.0400  137.000   1.0400  137.000   1.0400 0.000000 0.000000 
1 1 1   13   13   14 o   72.160   0.6640   72.160   0.6640   72.160   0.6640 0.000000 0.000000 
1 1 1   13   13   15 o   57.260   0.6363   57.260   0.6363   57.260   0.6363 0.000000 0.000000 
1 1 1   13   13   16 o  110.400   0.7475  110.400   0.7475  110.400   0.7475 0.000000 0.000000 
1 1 1   13   13   17 o  212.300   1.3580  212.300   1.3580  212.300   1.3580 0.000000 0.000000 
1 1 1   13   13   18 o  181.300   1.1670  181.300   1.1670  181.300   1.1670 0.000000 0.000000 
1 1 1   13   13   19 o  113.300   0.7673  113.300   0.7673  113.300   0.7673 0.000000 0.000000 
1 1 1   13   13   20 o   49.640   0.5786   49.640   0.5786   49.640   0.5786 0.000000 0.000000 
1 1 1   13   13   21 o  114.100   0.7753  114.100   0.7753  114.100   0.7753 0.000000 0.000000 
1 1 1   13   13   22 o   93.150   0.6754   93.150   0.6754   93.150   0.6754 0.000000 0.000000 
1 1 1   13   13   23 o  131.800   0.7819  131.800   0.7819  131.800   0.7819 0.000000 0.000000 
1 1 1   13   13   24 o   24.810   1.0370   24.810   1.0370   24.810   1.0370 0.000000 0.000000 
1 1 1   13   13   25 o   48.400   0.5420   48.400   0.5420   48.400   0.5420 0.000000 0.000000 
1 1 1   13   13   26 o   77.240   0.5489   77.240   0.5489   77.240   0.5489 0.000000 0.000000 
1 1 1   13   13   27 o   9.6380   2.4020   9.6380   2.4020   9.6380   2.4020 0.000000 0.000000 
1 1 1   13   13   28 f   46.390   0.8799   46.390   0.8799   46.390   0.8799 0.000000 0.000000 
1 1 1   13   13   29 o   39.790   0.7972   39.790   0.7972   39.790   0.7972 0.000000 0.000000 
1 1 1   13   13   30 o   29.750   0.8421   29.750   0.8421   29.750   0.8421 0.000000 0.000000 
1 1 1   13   13   31 o   8.7410   2.5760   8.7410   2.5760   8.7410   2.5760 0.000000 0.000000 
1 1 1   13   13   32 f   65.020   0.5987   65.020   0.5987   65.020   0.5987 0.000000 0.000000 
1 1 1   13   13   33 o   55.900   0.6033   55.900   0.6033   55.900   0.6033 0.000000 0.000000 
1 1 1   13   13   34 o   32.370   0.8012   32.370   0.8012   32.370   0.8012 0.000000 0.000000 
1 1 1   13   13   35 o   91.860   0.6782   91.860   0.6782   91.860   0.6782 0.000000 0.000000 
1 1 1   13   13   36 o   54.890   0.6151   54.890   0.6151   54.890   0.6151 0.000000 0.000000 
1 1 1   13   13   37 o   88.090   0.6681   88.090   0.6681   88.090   0.6681 0.000000 0.000000 
1 1 1   13   13   38 o   41.500   0.8056   41.500   0.8056   41.500   0.8056 0.000000 0.000000 
1 1 1   13   13   39 o   35.710   0.7596   35.710   0.7596   35.710   0.7596 0.000000 0.000000 
1 1 1   13   13   40 o   40.530   0.7961   40.530   0.7961   40.530   0.7961 0.000000 0.000000 
1 1 1   13   13   41 o   48.740   0.7281   48.740   0.7281   48.740   0.7281 0.000000 0.000000 
1 1 1   13   13   42 o   15.300   1.6250   15.300   1.6250   15.300   1.6250 0.000000 0.000000 
1 1 1   13   13   43 o   8.2300   2.6470   8.2300   2.6470   8.2300   2.6470 0.000000 0.000000 
1 1 1   13   13   44 o   56.000   0.6093   56.000   0.6093   56.000   0.6093 0.000000 0.000000 
1 1 1   13   13   45 o   6.0190   2.5060   6.0190   2.5060   6.0190   2.5060 0.000000 0.000000 
1 1 1   13   13   46 o   14.820   1.7770   14.820   1.7770   14.820   1.7770 0.000000 0.000000 
1 1 1   13   13   47 o   65.570   0.6262   65.570   0.6262   65.570   0.6262 0.000000 0.000000 
1 1 1   13   13   48 o   87.930   0.6771   87.930   0.6771   87.930   0.6771 0.000000 0.000000 
1 1 1   13   13   49 o   18.940   1.3630   18.940   1.3630   18.940   1.3630 0.000000 0.000000 
1 1 1   13   13   50 o   10.940   2.2110   10.940   2.2110   10.940   2.2110 0.000000 0.000000 
1 1 1   13   13   51 o   5.2730   2.2910   5.2730   2.2910   5.2730   2.2910 0.000000 0.000000 
1 1 1   13   13   52 o   14.080   1.6480   14.080   1.6480   14.080   1.6480 0.000000 0.000000 
1 1 1   13   13   53 o   3.6570   1.7860   3.6570   1.7860   3.6570   1.7860 0.000000 0.000000 
1 1 1   13   13   54 f   5.6620   2.4080   5.6620   2.4080   5.6620   2.4080 0.000000 0.000000 
1 1 1   13   13   55 o   30.700   1.1870   30.700   1.1870   30.700   1.1870 0.000000 0.000000 
1 1 1   13   13   56 o   6.7330   2.7850   6.7330   2.7850   6.7330   2.7850 0.000000 0.000000 
1 1 1   13   13   57 o   10.770   2.1970   10.770   2.1970   10.770   2.1970 0.000000 0.000000 
1 1 1   13   13   58 o   5.1750   2.2780   5.1750   2.2780   5.1750   2.2780 0.000000 0.000000 
1 1 1   13   13   59 o   6.1820   2.7110   6.1820   2.7110   6.1820   2.7110 0.000000 0.000000 
1 1 1   13   13   60 o   6.6520   2.7850   6.6520   2.7850   6.6520   2.7850 0.000000 0.000000 
1 1 1   13   13   61 f   6.3580   2.6410   6.3580   2.6410   6.3580   2.6410 0.000000 0.000000 
1 1 1   13   13   62 o   14.920   1.8400   14.920   1.8400   14.920   1.8400 0.000000 0.000000 
1 1 1   14    0    0 o  165.200   1.5030  165.200   1.5030  165.200   1.5030 0.000000 0.000000 
1 1 1   14    0    1 o   83.870   0.5900   83.870   0.5900   83.870   0.5900 0.000000 0.000000 
1 1 1   14    0    2 o   57.700   0.4788   57.700   0.4788   57.700   0.4788 0.000000 0.000000 
1 1 1   14    0    3 o   73.230   0.5366   73.230   0.5366   73.230   0.5366 0.000000 0.000000 
1 1 1   14    0    4 o  108.600   0.7208  108.600   0.7208  108.600   0.7208 0.000000 0.000000 
1 1 1   14    0    5 o   25.130   0.6156   25.130   0.6156   25.130   0.6156 0.000000 0.000000 
1 1 1   14    0    6 o  146.600   0.9480  146.600   0.9480  146.600   0.9480 0.000000 0.000000 
1 1 1   14    0    7 o   32.710   0.5171   32.710   0.5171   32.710   0.5171 0.000000 0.000000 
1 1 1   14    0    8 o   13.540   1.0660   13.540   1.0660   13.540   1.0660 0.000000 0.000000 
1 1 1   14    0    9 o   25.790   0.6131   25.790   0.6131   25.790   0.6131 0.000000 0.000000 
1 1 1   14    0   10 o   11.890   1.2340   11.890   1.2340   11.890   1.2340 0.000000 0.000000 
1 1 1   14    0   11 o   10.080   1.5150   10.080   1.5150   10.080   1.5150 0.000000 0.000000 
1 1 1   14    0   12 o  117.400   0.7754  117.400   0.7754  117.400   0.7754 0.000000 0.000000 
1 1 1   14    0   13 o   46.480   0.4749   46.480   0.4749   46.480   0.4749 0.000000 0.000000 
1 1 1   14    0   14 o   71.330   0.5357   71.330   0.5357   71.330   0.5357 0.000000 0.000000 
1 1 1   14    0   15 o  101.400   0.6866  101.400   0.6866  101.400   0.6866 0.000000 0.000000 
1 1 1   14    0   16 o   66.560   0.5240   66.560   0.5240   66.560   0.5240 0.000000 0.000000 
1 1 1   14    0   17 o  119.300   0.7896  119.300   0.7896  119.300   0.7896 0.000000 0.000000 
1 1 1   14    0   18 o   66.930   0.5241   66.930   0.5241   66.930   0.5241 0.000000 0.000000 
1 1 1   14    0   19 o   76.620   0.5675   76.620   0.5675   76.620   0.5675 0.000000 0.000000 
1 1 1   14    0   20 o   93.580   0.6467   93.580   0.6467   93.580   0.6467 0.000000 0.000000 
1 1 1   14    0   21 o  194.400   1.2440  194.400   1.2440  194.400   1.2440 0.000000 0.000000 
1 1 1   14    0   22 o   20.300   0.8826   20.300   0.8826   20.300   0.8826 0.000000 0.000000 
1 1 1   14    0   23 o   5.2270   2.1280   5.2270   2.1280   5.2270   2.1280 0.000000 0.000000 
1 1 1   14    0   24 o  103.500   0.7091  103.500   0.7091  103.500   0.7091 0.000000 0.000000 
1 1 1   14    0   25 o   68.610   0.5613   68.610   0.5613   68.610   0.5613 0.000000 0.000000 
1 1 1   14    0   26 o   40.910   0.6068   40.910   0.6068   40.910   0.6068 0.000000 0.000000 
1 1 1   14    0   27 o   15.910   1.4190   15.910   1.4190   15.910   1.4190 0.000000 0.000000 
1 1 1   14    0   28 o   15.780   1.4570   15.780   1.4570   15.780   1.4570 0.000000 0.000000 
1 1 1   14    0   29 o   92.060   0.6678   92.060   0.6678   92.060   0.6678 0.000000 0.000000 
1 1 1   14    0   30 o   8.6170   2.5400   8.6170   2.5400   8.6170   2.5400 0.000000 0.000000 
1 1 1   14    0   31 o   20.310   1.1440   20.310   1.1440   20.310   1.1440 0.000000 0.000000 
1 1 1   14    0   32 o   4.9040   2.2070   4.9040   2.2070   4.9040   2.2070 0.000000 0.000000 
1 1 1   14    0   33 o  140.700   0.9294  140.700   0.9294  140.700   0.9294 0.000000 0.000000 
1 1 1   14    0   34 o   53.900   0.5851   53.900   0.5851   53.900   0.5851 0.000000 0.000000 
1 1 1   14    0   35 o   91.940   0.5948   91.940   0.5948   91.940   0.5948 0.000000 0.000000 
1 1 1   14    0   36 o   28.910   0.9825   28.910   0.9825   28.910   0.9825 0.000000 0.000000 
1 1 1   14    0   37 o   84.460   0.5624   84.460   0.5624   84.460   0.5624 0.000000 0.000000 
1 1 1   14    0   38 o   48.600   0.5728   48.600   0.5728   48.600   0.5728 0.000000 0.000000 
1 1 1   14    0   39 o   51.860   0.5556   51.860   0.5556   51.860   0.5556 0.000000 0.000000 
1 1 1   14    0   40 o   93.440   0.6668   93.440   0.6668   93.440   0.6668 0.000000 0.000000 
1 1 1   14    0   41 o   47.500   0.6805   47.500   0.6805   47.500   0.6805 0.000000 0.000000 
1 1 1   14    0   42 o   32.070   0.6907   32.070   0.6907   32.070   0.6907 0.000000 0.000000 
1 1 1   14    0   43 o   30.800   0.7132   30.800   0.7132   30.800   0.7132 0.000000 0.000000 
1 1 1   14    0   44 o   4.1750   1.9640   4.1750   1.9640   4.1750   1.9640 0.000000 0.000000 
1 1 1   14    0   45 o   4.3130   1.9990   4.3130   1.9990   4.3130   1.9990 0.000000 0.000000 
1 1 1   14    0   46 o   38.500   0.8613   38.500   0.8613   38.500   0.8613 0.000000 0.000000 
1 1 1   14    0   47 o   23.470   0.8763   23.470   0.8763   23.470   0.8763 0.000000 0.000000 
1 1 1   14    0   48 o   6.5730   3.0180   6.5730   3.0180   6.5730   3.0180 0.000000 0.000000 
1 1 1   14    0   49 o   10.800   3.6120   10.800   3.6120   10.800   3.6120 0.000000 0.000000 
1 1 1   14    0   50 o   17.030   1.9690   17.030   1.9690   17.030   1.9690 0.000000 0.000000 
1 1 1   14    0   51 o   25.420   1.2350   25.420   1.2350   25.420   1.2350 0.000000 0.000000 
1 1 1   14    0   53 o   7.9670   3.0730   7.9670   3.0730   7.9670   3.0730 0.000000 0.000000 
1 1 1   14    0   54 o   9.9490   2.7160   9.9490   2.7160   9.9490   2.7160 0.000000 0.000000 
1 1 1   14    0   55 o   33.960   0.9238   33.960   0.9238   33.960   0.9238 0.000000 0.000000 
1 1 1   14    0   56 o   8.0290   2.7260   8.0290   2.7260   8.0290   2.7260 0.000000 0.000000 
1 1 1   14    0   57 o   15.530   1.5900   15.530   1.5900   15.530   1.5900 0.000000 0.000000 
1 1 1   14    0   58 o   4.1440   1.9710   4.1440   1.9710   4.1440   1.9710 0.000000 0.000000 
1 1 1   14    0   59 o   9.9480   2.3720   9.9480   2.3720   9.9480   2.3720 0.000000 0.000000 
1 1 1   14    0   60 o   4.3980   1.9700   4.3980   1.9700   4.3980   1.9700 0.000000 0.000000 
1 1 1   14    0   61 o   12.580   1.5710   12.580   1.5710   12.580   1.5710 0.000000 0.000000 
1 1 1   14    0   62 o   4.9950   2.0980   4.9950   2.0980   4.9950   2.0980 0.000000 0.000000 
1 1 1   14    1    0 f  262.400   1.6650  262.400   1.6650  262.400   1.6650 0.000000 0.000000 
1 1 1   14    1    1 o   64.690   0.3561   64.390   0.5063   64.980   0.5009 -0.5869000 0.7122000 
1 1 1   14    1    2 o  115.900   0.5410  116.300   0.7676  115.500   0.7625 0.8144000 1.082000 
1 1 1   14    1    3 o   60.150   0.3414   60.920   0.4855   59.390   0.4800 1.537000 0.6827000 
1 1 1   14    1    4 o  116.700   0.5435  115.500   0.7613  117.800   0.7757 -2.301000 1.087000 
1 1 1   14    1    5 o   86.070   0.4238   86.160   0.6013   85.990   0.5974 0.1758000 0.8477000 
1 1 1   14    1    6 o  118.100   0.5497  117.400   0.7733  118.700   0.7814 -1.277000 1.099000 
1 1 1   14    1    7 o   59.510   0.3430   59.380   0.4850   59.640   0.4850 -0.2552000 0.6859000 
1 1 1   14    1    8 o   79.160   0.4002   78.090   0.5613   80.230   0.5705 -2.140000 0.8003000 
1 1 1   14    1    9 o   23.850   0.4479   23.320   0.6275   24.380   0.6393 -1.056000 0.8958000 
1 1 1   14    1   10 o   28.390   0.4059   29.020   0.5636   27.750   0.5842 1.267000 0.8117000 
1 1 1   14    1   11 o   34.470   0.3612   34.850   0.5055   34.080   0.5161 0.7639000 0.7224000 
1 1 1   14    1   12 o   83.700   0.4174   83.900   0.5913   83.500   0.5894 0.4047000 0.8349000 
1 1 1   14    1   13 o  115.200   0.5389  116.100   0.7679  114.300   0.7564 1.864000 1.078000 
1 1 1   14    1   14 o  161.600   0.7363  161.600   1.0410  161.700   1.0420 -0.1480000 1.473000 
1 1 1   14    1   15 o   52.260   0.3449   52.740   0.4923   51.790   0.4831 0.9481000 0.6897000 
1 1 1   14    1   16 o   64.120   0.3626   63.800   0.5139   64.430   0.5115 -0.6311000 0.7251000 
1 1 1   14    1   17 o   94.720   0.4608   94.530   0.6502   94.900   0.6533 -0.3712000 0.9217000 
1 1 1   14    1   18 o   63.940   0.3644   64.030   0.5132   63.850   0.5175 0.1746000 0.7288000 
1 1 1   14    1   19 o   83.030   0.4213   82.810   0.5933   83.240   0.5985 -0.4355000 0.8427000 
1 1 1   14    1   20 o   80.700   0.4134   80.950   0.5850   80.460   0.5843 0.4938000 0.8269000 
1 1 1   14    1   21 o  158.400   0.7235  157.700   1.0190  159.200   1.0280 -1.490000 1.447000 
1 1 1   14    1   22 o   68.090   0.3819   68.340   0.5421   67.840   0.5380 0.4944000 0.7638000 
1 1 1   14    1   23 o   50.270   0.3958   50.670   0.5169   49.880   0.5995 0.7884000 0.7915000 
1 1 1   14    1   24 o   55.850   0.3800   55.840   0.5348   55.860   0.5400 -0.2244000E-01 0.7600000 
1 1 1   14    1   25 o  114.800   0.5450  114.100   0.7664  115.400   0.7751 -1.312000 1.090000 
1 1 1   14    1   26 o   62.250   0.4322   62.630   0.5632   61.870   0.6558 0.7591000 0.8644000 
1 1 1   14    1   27 o  126.300   0.5943  126.200   0.8401  126.300   0.8408 -0.1336000 1.189000 
1 1 1   14    1   28 o  114.800   0.5512  115.400   0.7829  114.300   0.7760 1.108000 1.102000 
1 1 1   14    1   29 o   6.7500   1.6890   8.3500   2.5010   5.1500   2.2720 3.200000 3.379000 
1 1 1   14    1   30 o  153.200   0.7087  153.400   1.0040  153.000   1.0010 0.4473000 1.417000 
1 1 1   14    1   31 o   48.810   0.4243   49.070   0.6003   48.540   0.6000 0.5320000 0.8487000 
1 1 1   14    1   32 o   74.290   0.4239   74.000   0.5964   74.570   0.6025 -0.5705000 0.8478000 
1 1 1   14    1   33 o   86.400   0.4703   85.190   0.7395   87.620   0.5812 -2.430000 0.9406000 
1 1 1   14    1   34 o   74.310   0.4032   74.360   0.5992   74.270   0.5398 0.8518000E-01 0.8065000 
1 1 1   14    1   35 o   46.330   0.4250   46.500   0.6051   46.170   0.5968 0.3391000 0.8499000 
1 1 1   14    1   36 o   41.790   0.4416   41.730   0.6248   41.850   0.6242 -0.1223000 0.8832000 
1 1 1   14    1   37 o   81.600   0.4163   81.040   0.5532   82.150   0.6223 -1.111000 0.8327000 
1 1 1   14    1   38 o   15.960   0.9046   16.050   1.1920   15.870   1.3610 0.1844000 1.809000 
1 1 1   14    1   39 o   44.500   0.3980   44.220   0.5330   44.790   0.5911 -0.5735000 0.7959000 
1 1 1   14    1   40 o   63.510   0.3943   63.960   0.5616   63.060   0.5536 0.9016000 0.7886000 
1 1 1   14    1   41 o   53.010   0.3881   53.700   0.5504   52.320   0.5475 1.380000 0.7763000 
1 1 1   14    1   42 o   18.820   0.8271   18.170   1.2660   19.460   1.0650 -1.288000 1.654000 
1 1 1   14    1   43 o   42.800   0.5233   41.080   0.8754   44.510   0.5736 -3.434000 1.047000 
1 1 1   14    1   44 o   13.600   1.3460   12.810   2.3030   14.380   1.3920 -1.576000 2.692000 
1 1 1   14    1   45 o   36.860   0.5542   35.520   0.8964   38.200   0.6520 -2.684000 1.108000 
1 1 1   14    1   46 o   24.870   0.6427   25.290   0.9074   24.460   0.9106 0.8259000 1.285000 
1 1 1   14    1   47 o   36.670   0.7994   37.980   1.3500   35.360   0.8559 2.620000 1.599000 
1 1 1   14    1   48 o   19.440   2.4550  ?   ?    19.440   2.4550      ?      ? 
1 1 1   14    1   49 o   15.820   3.1660  ?   ?    15.820   3.1660      ?      ? 
1 1 1   14    1   50 o   7.1820   2.1480   7.4670   2.9720   6.8980   3.1010 0.5691000 4.295000 
1 1 1   14    1   51 o   17.540   1.4800   16.720   1.7380   18.360   2.3970 -1.637000 2.961000 
1 1 1   14    1   52 o   18.230   1.9850  ?   ?    18.230   1.9850      ?      ? 
1 1 1   14    1   53 o   10.930   2.1560   9.6060   3.1510   12.250   2.9450 -2.640000 4.313000 
1 1 1   14    1   54 o   7.0350   1.8490   8.1280   2.7840   5.9410   2.4340 2.187000 3.698000 
1 1 1   14    1   55 o   32.200   1.0120  ?   ?    32.200   1.0120      ?      ? 
1 1 1   14    1   56 o   7.0010   2.7110  ?   ?    7.0010   2.7110      ?      ? 
1 1 1   14    1   57 o   24.030   1.0490   24.030   1.0490  ?   ?       ?      ? 
1 1 1   14    1   58 o   4.9200   1.5240   4.8050   2.0470   5.0360   2.2570 -0.2310000 3.047000 
1 1 1   14    1   59 o   5.5320   1.5940   3.9490   1.8300   7.1140   2.6100 -3.165000 3.188000 
1 1 1   14    1   60 o   13.790   0.9577   13.460   1.3300   14.130   1.3790 -0.6696000 1.915000 
1 1 1   14    1   61 o   11.500   1.2280   11.460   1.7580   11.530   1.7160 -0.7756000E-01 2.457000 
1 1 1   14    1   62 o   4.4770   1.3490   5.7270   2.1810   3.2260   1.5890 2.501000 2.699000 
1 1 1   14    2    0 o  148.600   0.9608  148.600   0.9608  148.600   0.9608 0.000000 0.000000 
1 1 1   14    2    1 o   15.100   0.6668   14.360   0.9566   15.840   0.9291 -1.485000 1.334000 
1 1 1   14    2    2 o  137.000   0.6296  137.400   0.8929  136.500   0.8880 0.8949000 1.259000 
1 1 1   14    2    3 o   64.680   0.3544   64.180   0.4936   65.180   0.5088 -1.000000 0.7089000 
1 1 1   14    2    4 o   53.380   0.3290   53.160   0.4679   53.600   0.4625 -0.4464000 0.6579000 
1 1 1   14    2    5 o   91.910   0.4456   91.190   0.6252   92.620   0.6352 -1.433000 0.8912000 
1 1 1   14    2    6 o  115.200   0.5380  115.200   0.7608  115.200   0.7609 0.2494000E-01 1.076000 
1 1 1   14    2    7 o   73.310   0.3800   73.400   0.5380   73.220   0.5368 0.1811000 0.7600000 
1 1 1   14    2    8 o   67.540   0.3613   67.510   0.5128   67.560   0.5091 -0.4930000E-01 0.7226000 
1 1 1   14    2    9 o   17.830   0.5979   17.650   0.8533   18.010   0.8379 -0.3602000 1.196000 
1 1 1   14    2   10 o   74.100   0.3858   73.880   0.5433   74.310   0.5478 -0.4275000 0.7715000 
1 1 1   14    2   11 o  117.300   0.5481  116.700   0.7715  117.900   0.7788 -1.173000 1.096000 
1 1 1   14    2   12 o   73.670   0.3843   73.180   0.5389   74.150   0.5481 -0.9703000 0.7686000 
1 1 1   14    2   13 o  127.500   0.5901  127.600   0.8357  127.300   0.8333 0.3360000 1.180000 
1 1 1   14    2   14 o  130.800   0.6049  130.200   0.8515  131.400   0.8594 -1.249000 1.210000 
1 1 1   14    2   15 o   30.600   0.4047   31.420   0.5614   29.780   0.5830 1.640000 0.8094000 
1 1 1   14    2   16 o   46.350   0.3466   46.710   0.4923   46.000   0.4879 0.7069000 0.6931000 
1 1 1   14    2   17 o   38.950   0.3642   38.910   0.5200   39.000   0.5100 -0.8372000E-01 0.7283000 
1 1 1   14    2   18 o   43.320   0.3557   43.720   0.5014   42.920   0.5047 0.8004000 0.7115000 
1 1 1   14    2   19 o  145.700   0.6697  146.400   0.9512  145.000   0.9430 1.371000 1.339000 
1 1 1   14    2   20 o  126.800   0.5899  127.000   0.8351  126.600   0.8335 0.3301000 1.180000 
1 1 1   14    2   21 o   11.110   1.1360   10.140   1.7610   12.080   1.4360 -1.940000 2.272000 
1 1 1   14    2   22 o  163.100   0.7446  163.500   1.0560  162.700   1.0500 0.8481000 1.489000 
1 1 1   14    2   23 o   77.200   0.4412   76.600   0.6609   77.800   0.5847 -1.202000 0.8824000 
1 1 1   14    2   24 o  128.600   0.6004  128.300   0.8474  128.800   0.8507 -0.4662000 1.201000 
1 1 1   14    2   25 o   26.950   0.5717   27.570   0.7962   26.330   0.8207 1.248000 1.143000 
1 1 1   14    2   26 o   57.710   0.3940   56.800   0.5579   58.620   0.5566 -1.822000 0.7881000 
1 1 1   14    2   27 o   17.980   0.8966   16.630   1.3520   19.320   1.1780 -2.685000 1.793000 
1 1 1   14    2   28 o   75.320   0.4573   75.670   0.6890   74.980   0.6014 0.6847000 0.9146000 
1 1 1   14    2   29 o  104.500   0.5142  104.500   0.7264  104.600   0.7279 -0.8620000E-01 1.028000 
1 1 1   14    2   30 o  167.900   0.7308  167.000   1.0850  168.700   0.9798 -1.733000 1.462000 
1 1 1   14    2   31 o   38.890   0.4521   38.880   0.6680   38.900   0.6093 -0.2478000E-01 0.9042000 
1 1 1   14    2   32 o   51.860   0.4001   51.540   0.6028   52.170   0.5262 -0.6242000 0.8002000 
1 1 1   14    2   33 o   98.140   0.4930   98.170   0.6975   98.110   0.6970 0.5338000E-01 0.9860000 
1 1 1   14    2   34 o   52.550   0.4436   54.230   0.6677   50.860   0.5841 3.371000 0.8871000 
1 1 1   14    2   35 o   39.630   0.4560   39.510   0.6509   39.750   0.6389 -0.2390000 0.9121000 
1 1 1   14    2   36 o   29.840   0.7081   29.660   0.8990   30.030   1.0940 -0.3745000 1.416000 
1 1 1   14    2   37 o   68.240   0.4395   68.640   0.6626   67.840   0.5775 0.8034000 0.8790000 
1 1 1   14    2   38 o   14.190   1.0730   14.700   1.4600   13.680   1.5720 1.022000 2.146000 
1 1 1   14    2   39 o   59.610   0.3774   59.830   0.5079   59.400   0.5584 0.4296000 0.7548000 
1 1 1   14    2   40 o   14.710   0.9652   13.990   1.3550   15.430   1.3750 -1.435000 1.930000 
1 1 1   14    2   41 o   40.800   0.4768   40.290   0.7401   41.310   0.6013 -1.024000 0.9536000 
1 1 1   14    2   42 o   11.110   1.6950   10.860   2.8270   11.370   1.8710 -0.5072000 3.390000 
1 1 1   14    2   43 o   10.180   1.6460   14.480   2.2300   5.8700   2.4210 8.614000 3.291000 
1 1 1   14    2   44 o   9.9250   1.5350   7.9390   2.5320   11.910   1.7370 -3.973000 3.070000 
1 1 1   14    2   45 o   30.140   0.5056   29.410   0.7406   30.870   0.6884 -1.468000 1.011000 
1 1 1   14    2   46 o   46.390   0.4284   46.560   0.5853   46.220   0.6258 0.3366000 0.8568000 
1 1 1   14    2   47 o   6.9200   1.9430   8.3610   3.1340   5.4790   2.2960 2.883000 3.885000 
1 1 1   14    2   48 o   21.140   0.9687  ?   ?    21.140   0.9687      ?      ? 
1 1 1   14    2   49 o   21.310   1.2950  ?   ?    21.310   1.2950      ?      ? 
1 1 1   14    2   50 o   17.320   1.2340   17.080   1.9950   17.550   1.4530 -0.4680000 2.468000 
1 1 1   14    2   51 o   20.920   1.3120   18.590   1.5290   23.250   2.1320 -4.653000 2.623000 
1 1 1   14    2   52 o   44.960   0.8898  ?   ?    44.960   0.8898      ?      ? 
1 1 1   14    2   53 o   17.540   1.2980   17.110   1.8610   17.980   1.8090 -0.8725000 2.595000 
1 1 1   14    2   54 o   17.600   1.1060   17.480   1.5740   17.710   1.5540 -0.2277000 2.212000 
1 1 1   14    2   55 o   19.810   1.4510  ?   ?    19.810   1.4510      ?      ? 
1 1 1   14    2   56 o   11.600   1.6960   11.590   2.3050   11.620   2.4870 -0.3457000E-01 3.391000 
1 1 1   14    2   57 o   13.790   1.9770  ?   ?    13.790   1.9770      ?      ? 
1 1 1   14    2   58 o   7.9800   1.7110   7.9830   2.1800   7.9770   2.6370 0.6742000E-02 3.421000 
1 1 1   14    2   59 o   6.9010   1.7010   7.0860   2.1550   6.7170   2.6330 0.3692000 3.403000 
1 1 1   14    2   60 o   20.670   0.6573   20.140   0.7607   21.210   1.0720 -1.073000 1.315000 
1 1 1   14    2   61 o   3.7860   1.2760   3.7340   1.7890   3.8390   1.8210 -0.1051000 2.552000 
1 1 1   14    2   62 o   17.190   0.7684   16.880   1.0230   17.510   1.1460 -0.6272000 1.537000 
1 1 1   14    2   63 o   6.0100   2.4400  ?   ?    6.0100   2.4400      ?      ? 
1 1 1   14    3    0 o   8.1230   1.7510   8.1230   1.7510   8.1230   1.7510 0.000000 0.000000 
1 1 1   14    3    1 o   42.560   0.3365   42.320   0.4693   42.790   0.4825 -0.4691000 0.6731000 
1 1 1   14    3    2 o  130.100   0.6006  131.000   0.8550  129.200   0.8438 1.780000 1.201000 
1 1 1   14    3    3 o   27.820   0.4045   27.510   0.5753   28.120   0.5686 -0.6059000 0.8089000 
1 1 1   14    3    4 o   38.740   0.3422   38.420   0.4758   39.060   0.4919 -0.6371000 0.6844000 
1 1 1   14    3    5 o   65.010   0.3553   64.380   0.5028   65.650   0.5022 -1.270000 0.7106000 
1 1 1   14    3    6 o   89.750   0.4377   89.000   0.6147   90.510   0.6231 -1.504000 0.8753000 
1 1 1   14    3    7 o   29.570   0.3809   29.520   0.5437   29.620   0.5335 -0.9675000E-01 0.7618000 
1 1 1   14    3    8 o   44.310   0.3284   44.020   0.4600   44.600   0.4687 -0.5854000 0.6567000 
1 1 1   14    3    9 o   13.180   0.7989   13.280   1.1230   13.090   1.1370 0.1967000 1.598000 
1 1 1   14    3   10 o   17.910   0.6036   19.690   0.7475   16.130   0.9479 3.559000 1.207000 
1 1 1   14    3   11 o   75.080   0.3886   75.400   0.5524   74.760   0.5468 0.6413000 0.7772000 
1 1 1   14    3   12 o  110.000   0.5177  109.600   0.7297  110.400   0.7346 -0.7881000 1.035000 
1 1 1   14    3   13 o   66.720   0.3661   66.830   0.5193   66.610   0.5162 0.2251000 0.7322000 
1 1 1   14    3   14 o  168.800   0.7675  169.000   1.0860  168.700   1.0850 0.2867000 1.535000 
1 1 1   14    3   15 f   18.390   0.6114   18.670   0.8285   18.110   0.8992 0.5632000 1.223000 
1 1 1   14    3   16 o   89.290   0.4395   89.460   0.6219   89.130   0.6212 0.3223000 0.8790000 
1 1 1   14    3   17 o   53.950   0.3481   53.580   0.4982   54.320   0.4864 -0.7363000 0.6962000 
1 1 1   14    3   18 f  145.700   0.6694  147.100   0.9548  144.400   0.9385 2.715000 1.339000 
1 1 1   14    3   19 o  135.300   0.6255  134.900   0.8820  135.600   0.8872 -0.7409000 1.251000 
1 1 1   14    3   20 o  108.900   0.5177  109.000   0.7324  108.900   0.7318 0.7756000E-01 1.035000 
1 1 1   14    3   21 o   96.430   0.5086   95.840   0.6621   97.010   0.7723 -1.165000 1.017000 
1 1 1   14    3   22 o  169.100   0.7705  169.700   1.0930  168.500   1.0860 1.172000 1.541000 
1 1 1   14    3   23 o   53.100   0.3986   52.630   0.5251   53.580   0.5999 -0.9524000 0.7973000 
1 1 1   14    3   24 o  149.900   0.6897  149.500   0.9728  150.300   0.9780 -0.7787000 1.379000 
1 1 1   14    3   25 o  102.400   0.4984  102.700   0.7063  102.100   0.7035 0.5417000 0.9968000 
1 1 1   14    3   26 o   26.410   0.5978   26.100   0.8478   26.720   0.8429 -0.6132000 1.196000 
1 1 1   14    3   27 o   85.030   0.4234   84.180   0.6256   85.880   0.5706 -1.707000 0.8467000 
1 1 1   14    3   28 o   38.260   0.4839   38.980   0.6499   37.530   0.7172 1.445000 0.9679000 
1 1 1   14    3   29 o   94.290   0.4559   94.750   0.6800   93.840   0.6076 0.9098000 0.9119000 
1 1 1   14    3   30 o   64.380   0.4126   63.190   0.5830   65.570   0.5839 -2.379000 0.8251000 
1 1 1   14    3   31 f   48.750   0.4240   48.340   0.6086   49.170   0.5905 -0.8263000 0.8480000 
1 1 1   14    3   32 o   36.460   0.4926   36.330   0.6940   36.590   0.6993 -0.2598000 0.9852000 
1 1 1   14    3   33 o  107.800   0.5286  107.400   0.7454  108.300   0.7497 -0.8969000 1.057000 
1 1 1   14    3   34 o   75.110   0.4275   75.280   0.6097   74.950   0.5993 0.3284000 0.8549000 
1 1 1   14    3   35 o   13.570   1.2420   11.410   2.0360   15.740   1.4230 -4.332000 2.484000 
1 1 1   14    3   36 o   34.400   0.5724   34.670   0.8041   34.120   0.8148 0.5533000 1.145000 
1 1 1   14    3   37 o  111.600   0.5835  110.400   0.7584  112.700   0.8869 -2.284000 1.167000 
1 1 1   14    3   38 o   16.600   1.0830   15.250   1.7890   17.950   1.2210 -2.693000 2.165000 
1 1 1   14    3   39 o   63.310   0.4944   63.250   0.8123   63.370   0.5640 -0.1158000 0.9889000 
1 1 1   14    3   40 o   34.990   0.6120   33.700   1.0320   36.280   0.6574 -2.584000 1.224000 
1 1 1   14    3   41 o   9.8800   1.6770   10.140   2.5390   9.6170   2.1910 0.5249000 3.354000 
1 1 1   14    3   42 o   39.250   0.4217   38.590   0.5722   39.910   0.6196 -1.323000 0.8434000 
1 1 1   14    3   43 o   59.610   0.4086   60.190   0.5110   59.020   0.6378 1.171000 0.8173000 
1 1 1   14    3   44 o   8.2510   1.7250   9.1340   2.3090   7.3680   2.5640 1.766000 3.450000 
1 1 1   14    3   45 o   13.790   1.0990   12.660   1.7230   14.910   1.3640 -2.246000 2.198000 
1 1 1   14    3   46 o   29.490   0.5372   29.440   0.7767   29.540   0.7424 -0.1067000 1.074000 
1 1 1   14    3   47 o   28.450   0.5567   28.030   0.7398   28.870   0.8322 -0.8372000 1.113000 
1 1 1   14    3   48 o   38.760   0.7633  ?   ?    38.760   0.7633      ?      ? 
1 1 1   14    3   49 o   4.3190   2.0880  ?   ?    4.3190   2.0880      ?      ? 
1 1 1   14    3   50 o   25.560   0.8845   25.060   1.3820   26.050   1.1040 -0.9846000 1.769000 
1 1 1   14    3   51 o   7.1970   1.8850   7.9610   2.8330   6.4320   2.4870 1.529000 3.770000 
1 1 1   14    3   52 o   60.470   0.8855  ?   ?    60.470   0.8855      ?      ? 
1 1 1   14    3   53 o   9.1730   1.9650   7.1730   2.7890   11.170   2.7700 -3.998000 3.931000 
1 1 1   14    3   54 o   15.390   1.6020   16.130   1.8030   14.650   2.6480 1.483000 3.204000 
1 1 1   14    3   55 o   18.730   1.3290   20.180   1.3020   17.270   2.3170 2.912000 2.658000 
1 1 1   14    3   56 o   15.200   1.5780   15.000   1.7320   15.400   2.6390 -0.3964000 3.156000 
1 1 1   14    3   57 o   9.1920   2.7260  ?   ?    9.1920   2.7260      ?      ? 
1 1 1   14    3   58 o   8.7900   1.8170   8.3730   2.4680   9.2060   2.6670 -0.8330000 3.634000 
1 1 1   14    3   59 o   16.930   0.9430   16.380   1.1040   17.490   1.5290 -1.105000 1.886000 
1 1 1   14    3   60 o   20.220   0.7417   19.130   0.7846   21.300   1.2590 -2.166000 1.483000 
1 1 1   14    3   61 o   3.1510   1.1030   2.7760   1.3820   3.5250   1.7190 -0.7490000 2.206000 
1 1 1   14    3   62 o   17.450   0.7811   16.590   1.0410   18.320   1.1640 -1.730000 1.562000 
1 1 1   14    3   63 o   5.4030   2.1960  ?   ?    5.4030   2.1960      ?      ? 
1 1 1   14    4    0 o   4.4160   1.8220   4.4160   1.8220   4.4160   1.8220 0.000000 0.000000 
1 1 1   14    4    1 o   18.170   0.5595   17.550   0.8213   18.780   0.7599 -1.224000 1.119000 
1 1 1   14    4    2 o  162.700   0.7402  162.700   1.0460  162.700   1.0470 0.4736000E-01 1.480000 
1 1 1   14    4    3 o   61.770   0.3510   61.660   0.4951   61.890   0.4977 -0.2253000 0.7020000 
1 1 1   14    4    4 o   79.940   0.4035   79.290   0.5675   80.600   0.5738 -1.309000 0.8070000 
1 1 1   14    4    5 o   8.3650   1.1990   7.6650   1.8110   9.0640   1.5700 -1.398000 2.397000 
1 1 1   14    4    6 o   66.370   0.3599   66.440   0.5089   66.300   0.5091 0.1375000 0.7199000 
1 1 1   14    4    7 o   31.300   0.3784   31.410   0.5420   31.190   0.5281 0.2135000 0.7567000 
1 1 1   14    4    8 o   44.160   0.3343   45.060   0.4673   43.260   0.4780 1.796000 0.6685000 
1 1 1   14    4    9 o   36.920   0.3523   37.340   0.5013   36.490   0.4951 0.8508000 0.7046000 
1 1 1   14    4   10 o   93.640   0.4541   93.810   0.6422   93.460   0.6423 0.3524000 0.9083000 
1 1 1   14    4   11 o   95.490   0.4613   94.830   0.6488   96.150   0.6559 -1.322000 0.9226000 
1 1 1   14    4   12 o   31.300   0.3860   31.900   0.5387   30.700   0.5531 1.206000 0.7721000 
1 1 1   14    4   13 o   42.380   0.3444   42.580   0.4903   42.190   0.4837 0.3806000 0.6887000 
1 1 1   14    4   14 o  180.700   0.8190  180.800   1.1590  180.500   1.1580 0.2293000 1.638000 
1 1 1   14    4   15 o   45.310   0.3463   46.170   0.4853   44.460   0.4941 1.708000 0.6926000 
1 1 1   14    4   16 o  176.300   0.8010  177.200   1.1380  175.500   1.1280 1.751000 1.602000 
1 1 1   14    4   17 o   43.430   0.3559   42.630   0.5130   44.230   0.4933 -1.598000 0.7117000 
1 1 1   14    4   18 o  122.500   0.5721  122.900   0.8108  122.100   0.8074 0.7502000 1.144000 
1 1 1   14    4   19 o   82.590   0.4203   83.720   0.5993   81.460   0.5894 2.255000 0.8406000 
1 1 1   14    4   20 o   48.050   0.3614   48.800   0.5088   47.300   0.5132 1.494000 0.7227000 
1 1 1   14    4   21 o   35.880   0.4039   35.510   0.5682   36.250   0.5743 -0.7380000 0.8079000 
1 1 1   14    4   22 o  141.300   0.6519  141.500   0.9230  141.000   0.9207 0.4732000 1.304000 
1 1 1   14    4   23 o  118.600   0.5593  118.700   0.7912  118.400   0.7908 0.3104000 1.119000 
1 1 1   14    4   24 o  151.100   0.6593  150.600   0.9802  151.500   0.8819 -0.8823000 1.319000 
1 1 1   14    4   25 o   42.440   0.3993   41.770   0.5875   43.110   0.5408 -1.334000 0.7985000 
1 1 1   14    4   26 o   58.180   0.3974   57.730   0.5626   58.620   0.5615 -0.8961000 0.7948000 
1 1 1   14    4   27 o  111.600   0.5376  110.000   0.7514  113.100   0.7692 -3.169000 1.075000 
1 1 1   14    4   28 o   68.050   0.4156   67.660   0.5811   68.440   0.5943 -0.7769000 0.8312000 
1 1 1   14    4   29 o   29.980   0.6205   29.220   0.8165   30.740   0.9345 -1.518000 1.241000 
1 1 1   14    4   30 o   24.470   0.7000   24.950   0.9685   23.990   1.0110 0.9591000 1.400000 
1 1 1   14    4   31 o   42.390   0.4511   42.170   0.6399   42.600   0.6360 -0.4267000 0.9022000 
1 1 1   14    4   32 o   26.010   0.6513   24.620   0.9540   27.400   0.8868 -2.781000 1.303000 
1 1 1   14    4   33 o   47.630   0.4257   47.790   0.6077   47.470   0.5963 0.3241000 0.8514000 
1 1 1   14    4   34 o   73.500   0.4632   73.500   0.7081   73.500   0.5974 -0.7797000E-02 0.9265000 
1 1 1   14    4   35 o   47.530   0.4675   47.840   0.7257   47.220   0.5896 0.6280000 0.9350000 
1 1 1   14    4   36 o   58.770   0.5377   59.240   0.8614   58.290   0.6439 0.9434000 1.075000 
1 1 1   14    4   37 o   20.320   1.0280   21.170   1.7130   19.480   1.1370 1.683000 2.056000 
1 1 1   14    4   38 o   16.400   1.2100   16.690   1.9680   16.120   1.4080 0.5663000 2.420000 
1 1 1   14    4   39 o   45.130   0.4714   44.410   0.7302   45.850   0.5963 -1.434000 0.9428000 
1 1 1   14    4   40 o   25.640   0.6203   25.090   0.8931   26.180   0.8613 -1.087000 1.241000 
1 1 1   14    4   41 f   27.970   0.5769   29.200   0.7917   26.740   0.8393 2.459000 1.154000 
1 1 1   14    4   42 o   41.280   0.4366   41.110   0.6375   41.460   0.5967 -0.3471000 0.8732000 
1 1 1   14    4   43 o   38.670   0.4310   37.910   0.5984   39.430   0.6205 -1.516000 0.8621000 
1 1 1   14    4   44 o   7.9500   1.6530   8.3320   2.2600   7.5680   2.4130 0.7633000 3.305000 
1 1 1   14    4   45 o   8.8130   1.5440   10.240   1.9370   7.3880   2.4060 2.850000 3.089000 
1 1 1   14    4   46 o   39.850   0.4483   39.600   0.6506   40.100   0.6169 -0.5062000 0.8966000 
1 1 1   14    4   47 o   23.850   0.6372   23.860   0.8798   23.850   0.9219 0.3330000E-02 1.274000 
1 1 1   14    4   48 f   29.870   0.8609  ?   ?    29.870   0.8609      ?      ? 
1 1 1   14    4   49 o   20.900   0.9911   20.170   1.6570   21.620   1.0880 -1.450000 1.982000 
1 1 1   14    4   50 o   40.330   0.5760   40.540   0.9256   40.120   0.6859 0.4224000 1.152000 
1 1 1   14    4   51 o   24.000   0.8537   22.860   1.3970   25.150   0.9822 -2.290000 1.707000 
1 1 1   14    4   52 o   30.240   0.8147   38.510   0.8737   21.970   1.3750 16.54000 1.629000 
1 1 1   14    4   53 o   6.1300   1.7870   5.5530   2.4920   6.7080   2.5610 -1.155000 3.573000 
1 1 1   14    4   54 f   10.490   1.7450   9.8340   2.8230   11.150   2.0510 -1.318000 3.489000 
1 1 1   14    4   55 o   16.980   1.6030   20.110   1.4410   13.850   2.8630 6.263000 3.205000 
1 1 1   14    4   56 o   5.7190   1.8250   3.9340   1.9280   7.5040   3.0990 -3.570000 3.650000 
1 1 1   14    4   57 o   18.780   1.5510   19.010   1.3620   18.550   2.7870 0.4615000 3.102000 
1 1 1   14    4   58 o   6.2740   1.7930   6.3150   2.4720   6.2330   2.5970 0.8121000E-01 3.585000 
1 1 1   14    4   59 o   8.4090   1.8980   7.2930   2.5480   9.5250   2.8140 -2.232000 3.796000 
1 1 1   14    4   60 o   6.1070   1.6840   6.1020   2.1620   6.1120   2.5840 -0.1034000E-01 3.369000 
1 1 1   14    4   61 o   5.6370   1.5620   3.8680   1.7670   7.4060   2.5750 -3.538000 3.123000 
1 1 1   14    4   62 o   5.9910   1.6260   5.2560   2.1020   6.7260   2.4820 -1.470000 3.252000 
1 1 1   14    4   63 o   11.410   1.8370  ?   ?    11.410   1.8370      ?      ? 
1 1 1   14    5    0 o   20.160   0.7081   20.160   0.7081   20.160   0.7081 0.000000 0.000000 
1 1 1   14    5    1 o   51.050   0.3308   51.050   0.4665   51.040   0.4692 0.9315000E-02 0.6616000 
1 1 1   14    5    2 f   99.130   0.4739   98.030   0.6630  100.200   0.6775 -2.216000 0.9479000 
1 1 1   14    5    3 o  111.000   0.5221  111.700   0.7410  110.300   0.7357 1.335000 1.044000 
1 1 1   14    5    4 o  145.000   0.6642  144.600   0.9368  145.400   0.9418 -0.8126000 1.328000 
1 1 1   14    5    5 o   11.920   0.8412   12.550   1.1370   11.290   1.2400 1.256000 1.682000 
1 1 1   14    5    6 o   74.970   0.4179   73.360   0.5348   76.570   0.6422 -3.205000 0.8358000 
1 1 1   14    5    7 o   72.440   0.3792   73.210   0.5405   71.670   0.5319 1.540000 0.7584000 
1 1 1   14    5    8 o   83.360   0.4152   84.010   0.5909   82.710   0.5834 1.301000 0.8303000 
1 1 1   14    5    9 o   93.920   0.4545   94.170   0.6454   93.670   0.6400 0.4987000 0.9089000 
1 1 1   14    5   10 o  120.200   0.5603  121.100   0.7980  119.200   0.7868 1.951000 1.121000 
1 1 1   14    5   11 o   21.770   0.5112   21.980   0.7207   21.570   0.7252 0.4064000 1.022000 
1 1 1   14    5   12 o   24.010   0.4735   24.200   0.6743   23.830   0.6650 0.3712000 0.9470000 
1 1 1   14    5   13 o   18.720   0.5939   18.570   0.8445   18.860   0.8354 -0.2886000 1.188000 
1 1 1   14    5   14 o  156.400   0.7146  156.800   1.0130  156.000   1.0080 0.7592000 1.429000 
1 1 1   14    5   15 o   45.860   0.3506   46.250   0.5023   45.480   0.4894 0.7720000 0.7013000 
1 1 1   14    5   16 o  262.300   1.1790  263.100   1.6720  261.600   1.6630 1.463000 2.358000 
1 1 1   14    5   17 o  114.900   0.5409  115.000   0.7643  114.800   0.7655 0.2260000 1.082000 
1 1 1   14    5   18 o   82.250   0.4195   83.300   0.5974   81.210   0.5891 2.084000 0.8390000 
1 1 1   14    5   19 o  109.900   0.5215  110.000   0.7376  109.700   0.7375 0.2662000 1.043000 
1 1 1   14    5   20 o  198.200   0.8511  198.500   1.2700  197.800   1.1330 0.6556000 1.702000 
1 1 1   14    5   21 o   71.860   0.3721   72.050   0.5550   71.680   0.4958 0.3776000 0.7442000 
1 1 1   14    5   22 o   89.920   0.4904   92.090   0.7552   87.740   0.6258 4.347000 0.9808000 
1 1 1   14    5   23 o  230.900   1.0420  231.000   1.4740  230.700   1.4720 0.2711000 2.083000 
1 1 1   14    5   24 f   85.680   0.4426   85.300   0.6247   86.060   0.6271 -0.7618000 0.8851000 
1 1 1   14    5   25 o  190.500   0.8652  188.900   1.2140  192.100   1.2330 -3.222000 1.730000 
1 1 1   14    5   26 o   47.730   0.4109   47.930   0.5716   47.520   0.5904 0.4089000 0.8217000 
1 1 1   14    5   27 o   66.810   0.5836   66.480   0.8292   67.140   0.8214 -0.6554000 1.167000 
1 1 1   14    5   28 o   56.470   0.4434   56.270   0.6670   56.660   0.5845 -0.3804000 0.8869000 
1 1 1   14    5   29 o   32.980   0.5429   33.200   0.7612   32.770   0.7744 0.4270000 1.086000 
1 1 1   14    5   30 o  109.500   0.5766  110.800   0.8787  108.200   0.7470 2.575000 1.153000 
1 1 1   14    5   31 o  145.900   0.7336  145.200   1.1060  146.700   0.9636 -1.517000 1.467000 
1 1 1   14    5   32 o   9.7250   1.7910   8.2860   2.8660   11.160   2.1480 -2.878000 3.582000 
1 1 1   14    5   33 o   73.910   0.4690   72.690   0.7199   75.140   0.6014 -2.455000 0.9381000 
1 1 1   14    5   34 o   69.760   0.4588   69.910   0.7052   69.620   0.5871 0.2936000 0.9176000 
1 1 1   14    5   35 o   37.310   0.5332   37.280   0.8345   37.350   0.6639 -0.6430000E-01 1.066000 
1 1 1   14    5   36 f   70.620   0.4578   70.150   0.7024   71.090   0.5874 -0.9421000 0.9157000 
1 1 1   14    5   37 o   7.3720   1.8800   7.4700   2.8430   7.2740   2.4590 0.1955000 3.759000 
1 1 1   14    5   38 o   22.870   0.8201   21.930   1.3290   23.800   0.9612 -1.871000 1.640000 
1 1 1   14    5   39 o   41.030   0.4499   41.140   0.6433   40.920   0.6290 0.2229000 0.8997000 
1 1 1   14    5   40 o   48.590   0.5095   48.080   0.5960   49.100   0.8265 -1.023000 1.019000 
1 1 1   14    5   41 o   17.090   0.9317   16.450   1.3890   17.740   1.2420 -1.293000 1.863000 
1 1 1   14    5   42 f   42.600   0.4622   42.540   0.6959   42.650   0.6086 -0.1183000 0.9245000 
1 1 1   14    5   43 o   31.410   0.6629   28.600   0.8389   34.220   1.0270 -5.624000 1.326000 
1 1 1   14    5   44 o   7.6220   1.5780   10.100   2.2340   5.1430   2.2290 4.959000 3.155000 
1 1 1   14    5   45 o   37.660   0.4383   37.190   0.5921   38.130   0.6465 -0.9413000 0.8766000 
1 1 1   14    5   46 o   36.800   0.4484   36.830   0.6134   36.770   0.6542 0.6560000E-01 0.8968000 
1 1 1   14    5   47 o   30.630   0.4720   30.330   0.6807   30.930   0.6539 -0.5985000 0.9439000 
1 1 1   14    5   48 f   4.1890   1.9470  ?   ?    4.1890   1.9470      ?      ? 
1 1 1   14    5   49 o   27.970   0.7241   29.060   1.2440   26.870   0.7420 2.187000 1.448000 
1 1 1   14    5   50 o   38.120   0.5718   38.420   0.9652   37.810   0.6135 0.6064000 1.144000 
1 1 1   14    5   51 o   14.960   1.4660   15.240   2.1810   14.680   1.9590 0.5595000 2.931000 
1 1 1   14    5   52 o   21.600   1.0460   23.680   1.3760   19.520   1.5760 4.161000 2.092000 
1 1 1   14    5   53 o   28.870   0.7328   27.960   1.1130   29.780   0.9533 -1.812000 1.466000 
1 1 1   14    5   54 f   27.680   0.7382   27.350   1.1550   28.010   0.9193 -0.6683000 1.476000 
1 1 1   14    5   55 o   34.260   0.6252   34.180   0.9798   34.350   0.7770 -0.1640000 1.250000 
1 1 1   14    5   56 o   5.9350   1.8800   5.0650   2.3390   6.8060   2.9440 -1.741000 3.760000 
1 1 1   14    5   57 o   25.970   1.0960   26.700   1.0620   25.230   1.9180 1.471000 2.192000 
1 1 1   14    5   58 o   8.2690   1.9180   9.8260   2.4150   6.7130   2.9790 3.112000 3.835000 
1 1 1   14    5   59 o   13.730   1.7260   12.260   2.1030   15.190   2.7370 -2.933000 3.452000 
1 1 1   14    5   61 o   10.810   1.1540   3.6570   1.7060   17.970   1.5560 -14.31000 2.309000 
1 1 1   14    5   62 o   7.0860   1.6000   5.2830   1.9940   8.8890   2.5020 -3.606000 3.200000 
1 1 1   14    5   63 o   7.3730   2.4830  ?   ?    7.3730   2.4830      ?      ? 
1 1 1   14    6    0 o   20.790   0.7325   20.790   0.7325   20.790   0.7325 0.000000 0.000000 
1 1 1   14    6    1 o   32.780   0.3774   32.210   0.5327   33.360   0.5348 -1.155000 0.7548000 
1 1 1   14    6    2 o  177.900   0.8062  177.100   1.1360  178.700   1.1450 -1.551000 1.612000 
1 1 1   14    6    3 o   59.310   0.3958   58.960   0.5542   59.660   0.5652 -0.7034000 0.7916000 
1 1 1   14    6    4 o   48.030   0.3322   47.570   0.4714   48.490   0.4683 -0.9156000 0.6644000 
1 1 1   14    6    5 o   69.270   0.3705   68.860   0.5217   69.680   0.5261 -0.8209000 0.7409000 
1 1 1   14    6    6 o  115.300   0.5395  114.600   0.7596  115.900   0.7662 -1.234000 1.079000 
1 1 1   14    6    7 o   59.050   0.3463   59.280   0.4914   58.830   0.4882 0.4449000 0.6927000 
1 1 1   14    6    8 o   42.770   0.3402   41.980   0.4752   43.570   0.4870 -1.587000 0.6804000 
1 1 1   14    6    9 o   61.900   0.3538   61.600   0.4962   62.210   0.5044 -0.6147000 0.7075000 
1 1 1   14    6   10 o  206.400   0.9315  207.100   1.3220  205.700   1.3130 1.436000 1.863000 
1 1 1   14    6   11 o  128.200   0.5942  128.100   0.8394  128.300   0.8412 -0.1514000 1.188000 
1 1 1   14    6   12 o   99.110   0.4760   99.040   0.6726   99.180   0.6737 -0.1418000 0.9519000 
1 1 1   14    6   13 o   17.740   0.6270   17.280   0.9075   18.200   0.8655 -0.9253000 1.254000 
1 1 1   14    6   14 o  133.800   0.6186  133.500   0.8733  134.100   0.8765 -0.5802000 1.237000 
1 1 1   14    6   15 o   78.280   0.4067   78.720   0.5783   77.840   0.5719 0.8815000 0.8134000 
1 1 1   14    6   16 o  307.800   1.3100  308.700   1.9570  306.900   1.7410 1.801000 2.619000 
1 1 1   14    6   17 o  124.900   0.5530  124.700   0.8231  125.100   0.7387 -0.4464000 1.106000 
1 1 1   14    6   18 o  179.300   0.7730  179.400   1.1520  179.200   1.0310 0.1645000 1.546000 
1 1 1   14    6   19 o   80.120   0.4147   79.740   0.5821   80.510   0.5909 -0.7711000 0.8295000 
1 1 1   14    6   20 o  174.800   0.7955  174.400   1.1220  175.200   1.1280 -0.7912000 1.591000 
1 1 1   14    6   21 o  135.500   0.6277  134.400   0.8804  136.700   0.8949 -2.226000 1.255000 
1 1 1   14    6   22 o  103.400   0.4997  103.800   0.7089  103.000   0.7046 0.8012000 0.9995000 
1 1 1   14    6   23 o   94.780   0.4714   95.610   0.6716   93.950   0.6617 1.660000 0.9428000 
1 1 1   14    6   24 o   54.230   0.3899   53.870   0.5500   54.590   0.5528 -0.7172000 0.7798000 
1 1 1   14    6   25 o   84.390   0.4421   83.750   0.6210   85.030   0.6294 -1.286000 0.8841000 
1 1 1   14    6   26 o   78.130   0.4291   77.510   0.6009   78.740   0.6128 -1.238000 0.8583000 
1 1 1   14    6   27 o  116.900   0.6055  115.800   0.9095  118.000   0.7996 -2.161000 1.211000 
1 1 1   14    6   28 o   46.980   0.5065   46.030   0.7254   47.940   0.7071 -1.906000 1.013000 
1 1 1   14    6   29 o   37.630   0.6206   37.220   1.0370   38.050   0.6818 -0.8286000 1.241000 
1 1 1   14    6   30 o   68.540   0.4592   68.150   0.7048   68.920   0.5887 -0.7732000 0.9183000 
1 1 1   14    6   31 o   76.320   0.4366   76.450   0.6266   76.190   0.6082 0.2594000 0.8732000 
1 1 1   14    6   32 o   48.260   0.4799   48.760   0.7424   47.760   0.6084 1.000000 0.9598000 
1 1 1   14    6   33 o   96.510   0.4919   95.870   0.6994   97.150   0.6919 -1.279000 0.9838000 
1 1 1   14    6   34 o   47.930   0.4868   47.960   0.7656   47.900   0.6015 0.5966000E-01 0.9736000 
1 1 1   14    6   35 o   24.530   0.8461   24.040   1.2750   25.010   1.1130 -0.9698000 1.692000 
1 1 1   14    6   36 o   29.320   0.8411   30.800   1.1930   27.840   1.1860 2.956000 1.682000 
1 1 1   14    6   37 o   45.380   0.4323   45.720   0.6259   45.050   0.5966 0.6738000 0.8646000 
1 1 1   14    6   38 o   27.380   0.6046   26.220   0.8977   28.540   0.8100 -2.321000 1.209000 
1 1 1   14    6   39 o   45.070   0.4344   43.970   0.6289   46.170   0.5996 -2.202000 0.8689000 
1 1 1   14    6   40 o   14.670   1.5110   17.310   1.3000   12.030   2.7280 5.276000 3.022000 
1 1 1   14    6   41 o   59.810   0.4052   59.680   0.5805   59.940   0.5656 -0.2570000 0.8105000 
1 1 1   14    6   42 o   39.560   0.5789   39.740   0.6622   39.380   0.9498 0.3597000 1.158000 
1 1 1   14    6   43 o   20.540   0.9673   21.150   1.1250   19.920   1.5740 1.233000 1.935000 
1 1 1   14    6   44 o   27.210   0.6066   27.100   0.8674   27.320   0.8481 -0.2172000 1.213000 
1 1 1   14    6   45 o   19.120   0.7924   19.960   1.1500   18.290   1.0900 1.668000 1.585000 
1 1 1   14    6   46 o   12.610   1.5770   13.320   2.0900   11.890   2.3630 1.434000 3.155000 
1 1 1   14    6   47 o   28.260   0.5303   28.950   0.7480   27.570   0.7519 1.380000 1.061000 
1 1 1   14    6   48 o   13.150   1.3330   16.790   1.3610   9.5000   2.2920 7.291000 2.666000 
1 1 1   14    6   49 o   46.390   0.4639   46.740   0.7169   46.040   0.5888 0.6970000 0.9277000 
1 1 1   14    6   50 o   17.310   1.1160   18.440   1.8420   16.170   1.2590 2.272000 2.232000 
1 1 1   14    6   51 o   10.900   1.8060   11.880   2.7820   9.9180   2.3030 1.966000 3.612000 
1 1 1   14    6   52 o   22.980   1.0070   21.730   1.4980   24.220   1.3470 -2.492000 2.014000 
1 1 1   14    6   53 o   22.760   0.9234   21.890   1.4130   23.630   1.1890 -1.738000 1.847000 
1 1 1   14    6   54 o   23.070   0.9146   21.170   1.4700   24.970   1.0880 -3.805000 1.829000 
1 1 1   14    6   55 o   12.310   1.6390   8.3110   2.8930   16.300   1.5410 -7.990000 3.278000 
1 1 1   14    6   56 o   14.960   1.2500   14.480   1.9700   15.440   1.5370 -0.9536000 2.499000 
1 1 1   14    6   57 o   4.8260   2.1560  ?   ?    4.8260   2.1560      ?      ? 
1 1 1   14    6   58 o   25.180   1.0120   23.830   1.1070   26.540   1.6950 -2.705000 2.025000 
1 1 1   14    6   59 o   7.2950   2.0720   5.8490   2.4870   8.7420   3.3150 -2.893000 4.144000 
1 1 1   14    6   60 o   7.5020   3.1630  ?   ?    7.5020   3.1630      ?      ? 
1 1 1   14    6   61 o   10.160   1.8410   12.290   1.7800   8.0240   3.2220 4.263000 3.682000 
1 1 1   14    6   62 o   8.5830   1.4580   4.5990   2.0720   12.570   2.0520 -7.968000 2.916000 
1 1 1   14    6   63 o   13.490   1.5160   11.980   2.5820   15.000   1.5910 -3.024000 3.033000 
1 1 1   14    7    0 o   59.030   0.4930   59.030   0.4930   59.030   0.4930 0.000000 0.000000 
1 1 1   14    7    1 o   26.500   0.5279   27.950   0.5951   25.040   0.8720 2.903000 1.056000 
1 1 1   14    7    2 o  219.800   0.9902  220.900   1.4070  218.700   1.3930 2.260000 1.980000 
1 1 1   14    7    3 o   58.290   0.3524   58.170   0.4978   58.400   0.4988 -0.2355000 0.7047000 
1 1 1   14    7    4 o   84.110   0.4193   84.640   0.5986   83.570   0.5873 1.066000 0.8386000 
1 1 1   14    7    5 o   48.530   0.4150   47.500   0.6846   49.560   0.4693 -2.054000 0.8300000 
1 1 1   14    7    6 o   65.390   0.4723   63.750   0.5852   67.030   0.7414 -3.279000 0.9445000 
1 1 1   14    7    7 o   52.090   0.3397   52.060   0.4786   52.110   0.4823 -0.4937000E-01 0.6795000 
1 1 1   14    7    8 o  116.900   0.5468  117.000   0.7748  116.700   0.7718 0.2983000 1.094000 
1 1 1   14    7    9 o   64.610   0.3619   65.220   0.5168   64.010   0.5069 1.215000 0.7239000 
1 1 1   14    7   10 o  111.300   0.5241  112.000   0.7451  110.500   0.7372 1.529000 1.048000 
1 1 1   14    7   11 o   58.050   0.3330   58.310   0.4952   57.780   0.4454 0.5247000 0.6660000 
1 1 1   14    7   12 o   92.720   0.4293   92.580   0.6385   92.850   0.5740 -0.2710000 0.8586000 
1 1 1   14    7   13 o   50.930   0.3804   49.710   0.5758   52.150   0.4973 -2.438000 0.7608000 
1 1 1   14    7   14 f  209.700   0.9473  209.500   1.3380  209.900   1.3410 -0.3806000 1.895000 
1 1 1   14    7   15 o  107.800   0.5139  107.900   0.7276  107.700   0.7260 0.2617000 1.028000 
1 1 1   14    7   16 o  100.100   0.4844  101.200   0.6898   98.920   0.6802 2.282000 0.9687000 
1 1 1   14    7   17 o   51.060   0.3617   50.650   0.5029   51.460   0.5201 -0.8029000 0.7234000 
1 1 1   14    7   18 o  159.600   0.7300  159.100   1.0280  160.100   1.0360 -1.006000 1.460000 
1 1 1   14    7   19 o  119.800   0.5629  118.500   0.7874  121.200   0.8046 -2.609000 1.126000 
1 1 1   14    7   20 o  138.800   0.6419  138.300   0.9045  139.400   0.9111 -1.069000 1.284000 
1 1 1   14    7   21 o   70.280   0.4298   70.770   0.6534   69.800   0.5585 0.9722000 0.8596000 
1 1 1   14    7   22 o   31.610   0.5349   31.530   0.8261   31.690   0.6797 -0.1590000 1.070000 
1 1 1   14    7   23 o  127.300   0.6467  127.000   0.9783  127.600   0.8459 -0.5578000 1.293000 
1 1 1   14    7   24 o   67.610   0.4428   67.180   0.6798   68.040   0.5676 -0.8640000 0.8856000 
1 1 1   14    7   25 o   47.190   0.4669   47.090   0.7228   47.290   0.5912 -0.2004000 0.9338000 
1 1 1   14    7   26 o  158.600   0.7304  157.300   1.0270  159.800   1.0390 -2.525000 1.461000 
1 1 1   14    7   27 o  142.200   0.6630  141.700   0.9371  142.600   0.9381 -0.8971000 1.326000 
1 1 1   14    7   28 o   40.770   0.6043   39.690   1.0200   41.860   0.6486 -2.172000 1.209000 
1 1 1   14    7   29 o   78.790   0.4451   77.930   0.6358   79.660   0.6231 -1.729000 0.8902000 
1 1 1   14    7   30 o   78.450   0.4446   77.760   0.6342   79.140   0.6233 -1.386000 0.8892000 
1 1 1   14    7   31 o  104.100   0.5167  103.400   0.7312  104.700   0.7301 -1.308000 1.033000 
1 1 1   14    7   32 o   56.600   0.4635   56.850   0.7162   56.350   0.5885 0.5016000 0.9270000 
1 1 1   14    7   33 o   82.170   0.4909   81.510   0.7493   82.840   0.6343 -1.323000 0.9818000 
1 1 1   14    7   34 o   51.310   0.4689   51.520   0.7340   51.100   0.5836 0.4182000 0.9378000 
1 1 1   14    7   35 o   33.630   0.5867   32.140   0.8062   35.120   0.8526 -2.977000 1.173000 
1 1 1   14    7   36 o   67.240   0.4199   67.080   0.5972   67.390   0.5903 -0.3148000 0.8397000 
1 1 1   14    7   37 o   12.630   1.3410   14.120   1.7020   11.130   2.0730 2.984000 2.682000 
1 1 1   14    7   38 o   8.6270   1.6870   7.0060   2.5500   10.250   2.2100 -3.241000 3.375000 
1 1 1   14    7   39 o   71.600   0.4221   71.870   0.5995   71.330   0.5942 0.5422000 0.8441000 
1 1 1   14    7   40 o   21.920   0.7915   22.040   1.0580   21.800   1.1780 0.2406000 1.583000 
1 1 1   14    7   41 o   47.720   0.4731   47.750   0.7328   47.690   0.5986 0.5865000E-01 0.9462000 
1 1 1   14    7   42 o   23.350   0.7797   23.410   1.0240   23.300   1.1760 0.1072000 1.559000 
1 1 1   14    7   43 f   5.5710   1.6290   4.5260   2.1010   6.6170   2.4910 -2.090000 3.259000 
1 1 1   14    7   44 o   22.290   0.7053   22.730   1.0270   21.850   0.9669 0.8743000 1.411000 
1 1 1   14    7   45 o   42.490   0.4299   42.830   0.6415   42.150   0.5726 0.6769000 0.8599000 
1 1 1   14    7   46 o   9.0410   1.6510   9.7960   2.3430   8.2860   2.3270 1.510000 3.302000 
1 1 1   14    7   47 o   45.920   0.4335   44.400   0.6279   47.440   0.5977 -3.047000 0.8669000 
1 1 1   14    7   48 o   52.390   0.4513   54.540   0.6838   50.240   0.5891 4.309000 0.9026000 
1 1 1   14    7   49 o   38.830   0.4390   38.120   0.5910   39.540   0.6492 -1.416000 0.8779000 
1 1 1   14    7   50 f   4.9160   1.5570   4.5150   2.1420   5.3170   2.2600 -0.8020000 3.114000 
1 1 1   14    7   51 f   27.610   0.7906   28.490   1.2610   26.720   0.9539 1.774000 1.581000 
1 1 1   14    7   52 o   15.480   1.5530  ?   ?    15.480   1.5530      ?      ? 
1 1 1   14    7   53 o   10.100   1.9370   9.0870   2.9140   11.110   2.5520 -2.022000 3.873000 
1 1 1   14    7   54 o   12.490   1.7540   14.250   2.3090   10.730   2.6410 3.523000 3.508000 
1 1 1   14    7   55 o   17.790   1.2230   15.760   1.9750   19.830   1.4420 -4.070000 2.445000 
1 1 1   14    7   56 o   5.3170   1.6740   4.8500   2.2630   5.7830   2.4670 -0.9329000 3.348000 
1 1 1   14    7   57 o   14.420   1.8660  ?   ?    14.420   1.8660      ?      ? 
1 1 1   14    7   58 o   9.2810   1.7110   7.4840   2.7420   11.080   2.0480 -3.594000 3.422000 
1 1 1   14    7   59 o   9.8440   2.0950   10.060   2.6320   9.6260   3.2590 0.4354000 4.189000 
1 1 1   14    7   60 o   7.4250   2.1000   5.9350   2.5460   8.9150   3.3400 -2.980000 4.199000 
1 1 1   14    7   61 o   9.2470   2.0820   9.5380   2.4430   8.9550   3.3720 0.5835000 4.164000 
1 1 1   14    7   62 o   15.020   1.5490   17.070   1.2640   12.970   2.8290 4.107000 3.098000 
1 1 1   14    7   63 o   8.8920   1.9950   6.2690   2.7370   11.520   2.9020 -5.247000 3.989000 
1 1 1   14    8    0 f   73.880   0.5518   73.880   0.5518   73.880   0.5518 0.000000 0.000000 
1 1 1   14    8    1 o   33.030   0.3753   32.860   0.5423   33.210   0.5190 -0.3515000 0.7506000 
1 1 1   14    8    2 o  119.200   0.5569  120.300   0.7941  118.200   0.7809 2.121000 1.114000 
1 1 1   14    8    3 o   73.810   0.3693   73.580   0.5505   74.030   0.4924 -0.4494000 0.7385000 
1 1 1   14    8    4 o  129.600   0.6004  130.200   0.8528  129.000   0.8455 1.225000 1.201000 
1 1 1   14    8    5 o   47.080   0.3389   46.960   0.4711   47.200   0.4875 -0.2456000 0.6779000 
1 1 1   14    8    6 o   58.590   0.3533   58.930   0.4977   58.250   0.5015 0.6768000 0.7066000 
1 1 1   14    8    7 f   78.360   0.4020   77.910   0.5653   78.800   0.5716 -0.8950000 0.8039000 
1 1 1   14    8    8 o  104.400   0.4984  104.400   0.7052  104.400   0.7046 -0.2205000E-01 0.9969000 
1 1 1   14    8    9 o   94.010   0.4575   93.950   0.6449   94.080   0.6490 -0.1293000 0.9150000 
1 1 1   14    8   10 o  140.700   0.6479  140.100   0.9122  141.300   0.9203 -1.203000 1.296000 
1 1 1   14    8   11 o  132.900   0.6157  131.800   0.8631  134.000   0.8781 -2.205000 1.231000 
1 1 1   14    8   12 o   51.300   0.3526   51.160   0.4945   51.440   0.5029 -0.2859000 0.7053000 
1 1 1   14    8   13 o  124.100   0.6259  123.900   0.9455  124.200   0.8203 -0.3029000 1.252000 
1 1 1   14    8   14 o  249.300   1.2120  249.600   1.8340  249.000   1.5840 0.5622000 2.424000 
1 1 1   14    8   15 o  150.700   0.7487  151.900   1.1390  149.600   0.9720 2.297000 1.497000 
1 1 1   14    8   16 o  145.600   0.7243  146.100   1.0970  145.200   0.9458 0.8281000 1.449000 
1 1 1   14    8   17 o  143.300   0.7135  142.700   1.0740  143.800   0.9392 -1.057000 1.427000 
1 1 1   14    8   18 o  143.000   0.7129  143.500   1.0810  142.600   0.9301 0.8708000 1.426000 
1 1 1   14    8   19 o   59.710   0.3747   60.140   0.5315   59.290   0.5283 0.8486000 0.7494000 
1 1 1   14    8   20 o  185.500   0.8430  184.900   1.1890  186.200   1.1960 -1.285000 1.686000 
1 1 1   14    8   21 o   97.600   0.4814   96.950   0.6777   98.260   0.6838 -1.312000 0.9627000 
1 1 1   14    8   22 o  124.600   0.5872  124.500   0.8319  124.600   0.8290 -0.7979000E-01 1.174000 
1 1 1   14    8   23 o   35.910   0.5476   35.480   0.8561   36.340   0.6832 -0.8564000 1.095000 
1 1 1   14    8   24 o  109.400   0.5292  109.000   0.7517  109.800   0.7451 -0.7334000 1.058000 
1 1 1   14    8   25 o  159.500   0.7340  159.600   1.0390  159.500   1.0370 0.1480000 1.468000 
1 1 1   14    8   26 o  119.300   0.5697  119.100   0.8069  119.400   0.8045 -0.3207000 1.139000 
1 1 1   14    8   27 o   45.420   0.4891   45.760   0.7572   45.090   0.6192 0.6771000 0.9781000 
1 1 1   14    8   28 o   29.590   0.6245   29.340   0.9043   29.830   0.8614 -0.4926000 1.249000 
1 1 1   14    8   29 o  100.800   0.5495  101.600   0.8394  100.000   0.7093 1.611000 1.099000 
1 1 1   14    8   30 o  139.800   0.7080  140.000   1.0740  139.500   0.9233 0.5601000 1.416000 
1 1 1   14    8   31 o   87.050   0.4985   86.990   0.7550   87.110   0.6512 -0.1170000 0.9970000 
1 1 1   14    8   32 o   76.210   0.4730   76.300   0.7175   76.130   0.6166 0.1771000 0.9460000 
1 1 1   14    8   33 o   36.260   0.5157   36.150   0.7507   36.370   0.7072 -0.2205000 1.031000 
1 1 1   14    8   34 o   21.390   0.8051   20.840   1.1880   21.930   1.0870 -1.093000 1.610000 
1 1 1   14    8   35 o   85.470   0.5295   85.170   0.7512   85.760   0.7465 -0.5898000 1.059000 
1 1 1   14    8   36 o   82.960   0.4509   82.990   0.6398   82.930   0.6355 0.5392000E-01 0.9018000 
1 1 1   14    8   37 o   21.010   0.7885   19.220   1.2030   22.800   1.0190 -3.589000 1.577000 
1 1 1   14    8   38 o   43.940   0.4437   43.880   0.6367   43.990   0.6182 -0.1139000 0.8874000 
1 1 1   14    8   39 o   54.210   0.4170   54.490   0.6002   53.920   0.5791 0.5607000 0.8341000 
1 1 1   14    8   40 o   8.3080   1.7650   8.8460   2.4740   7.7700   2.5200 1.076000 3.531000 
1 1 1   14    8   41 o   11.720   1.3610   11.120   2.1490   12.320   1.6690 -1.195000 2.721000 
1 1 1   14    8   42 o   24.290   0.6760   26.330   0.9204   22.260   0.9903 4.063000 1.352000 
1 1 1   14    8   43 o   6.2700   1.7260   6.5710   2.5300   5.9680   2.3490 0.6037000 3.453000 
1 1 1   14    8   44 o   34.570   0.4916   35.390   0.7312   33.760   0.6572 1.621000 0.9831000 
1 1 1   14    8   45 o   13.410   1.2830   11.600   2.0540   15.220   1.5360 -3.616000 2.565000 
1 1 1   14    8   46 o   14.510   1.1670   13.510   1.8060   15.520   1.4780 -2.010000 2.333000 
1 1 1   14    8   47 o   32.540   0.5439   32.610   0.7697   32.470   0.7686 0.1440000 1.088000 
1 1 1   14    8   48 o   42.990   0.4590   43.270   0.6556   42.710   0.6426 0.5616000 0.9180000 
1 1 1   14    8   49 o   67.900   0.4228   67.200   0.6014   68.610   0.5945 -1.419000 0.8456000 
1 1 1   14    8   50 f   18.320   0.7644   17.290   1.0540   19.360   1.1080 -2.070000 1.529000 
1 1 1   14    8   51 o   21.090   0.9346   24.340   1.3910   17.840   1.2490 6.498000 1.869000 
1 1 1   14    8   52 o   5.0100   1.6080   4.6670   2.1760   5.3530   2.3680 -0.6864000 3.216000 
1 1 1   14    8   53 o   29.990   0.6844   29.380   1.1210   30.600   0.7861 -1.220000 1.369000 
1 1 1   14    8   54 o   9.2710   1.9130   7.1510   2.8940   11.390   2.5030 -4.240000 3.826000 
1 1 1   14    8   55 o   9.1290   2.0260   8.0490   3.0110   10.210   2.7110 -2.160000 4.052000 
1 1 1   14    8   56 o   8.3210   1.9660   8.6270   2.8490   8.0150   2.7100 0.6124000 3.932000 
1 1 1   14    8   57 o   16.690   1.2390   14.980   1.9480   18.410   1.5330 -3.429000 2.479000 
1 1 1   14    8   58 o   6.0030   1.8080   6.4490   2.6730   5.5560   2.4340 0.8934000 3.616000 
1 1 1   14    8   59 o   14.730   1.2390   15.120   1.8440   14.350   1.6560 0.7648000 2.479000 
1 1 1   14    8   60 o   11.510   2.0250   9.9610   2.7700   13.070   2.9560 -3.106000 4.051000 
1 1 1   14    8   61 o   6.3450   1.9450   4.6720   2.1740   8.0170   3.2250 -3.345000 3.889000 
1 1 1   14    8   62 o   18.220   1.2850   18.960   1.2390   17.490   2.2530 1.471000 2.571000 
1 1 1   14    9    0 o   26.960   0.6333   26.960   0.6333   26.960   0.6333 0.000000 0.000000 
1 1 1   14    9    1 o  115.000   0.5413  114.800   0.7632  115.200   0.7679 -0.4416000 1.083000 
1 1 1   14    9    2 o   80.050   0.4120   81.370   0.5890   78.720   0.5762 2.655000 0.8239000 
1 1 1   14    9    3 o   88.610   0.4393   88.220   0.6175   89.000   0.6251 -0.7886000 0.8787000 
1 1 1   14    9    4 o   82.340   0.4184   82.510   0.5910   82.180   0.5925 0.3217000 0.8369000 
1 1 1   14    9    5 o   48.080   0.3552   48.040   0.4993   48.120   0.5054 -0.8916000E-01 0.7105000 
1 1 1   14    9    6 o   24.780   0.5287   25.920   0.6584   23.640   0.8275 2.277000 1.057000 
1 1 1   14    9    7 o   57.970   0.3542   57.860   0.5002   58.080   0.5016 -0.2178000 0.7083000 
1 1 1   14    9    8 o   21.420   0.5538   22.200   0.7792   20.640   0.7872 1.554000 1.108000 
1 1 1   14    9    9 o   84.280   0.4254   84.690   0.6043   83.870   0.5989 0.8158000 0.8508000 
1 1 1   14    9   10 o   87.990   0.4378   87.590   0.6186   88.380   0.6195 -0.7880000 0.8755000 
1 1 1   14    9   11 o   99.590   0.4836   99.700   0.6849   99.480   0.6830 0.2194000 0.9673000 
1 1 1   14    9   12 o   44.150   0.3647   44.380   0.5130   43.920   0.5186 0.4608000 0.7294000 
1 1 1   14    9   13 o  126.700   0.5919  126.700   0.8377  126.800   0.8364 -0.8141000E-01 1.184000 
1 1 1   14    9   14 o   71.630   0.4556   72.440   0.6491   70.830   0.6395 1.606000 0.9112000 
1 1 1   14    9   15 o  125.600   0.5874  125.400   0.8297  125.900   0.8317 -0.5362000 1.175000 
1 1 1   14    9   16 o   64.260   0.3778   64.130   0.5381   64.380   0.5304 -0.2551000 0.7556000 
1 1 1   14    9   17 o  301.000   1.3500  300.100   1.9040  301.800   1.9150 -1.679000 2.701000 
1 1 1   14    9   18 o  102.500   0.4977  102.500   0.7050  102.600   0.7028 -0.5980000E-01 0.9955000 
1 1 1   14    9   19 o   69.040   0.3964   69.670   0.5706   68.400   0.5504 1.266000 0.7928000 
1 1 1   14    9   20 o  137.500   0.6385  137.300   0.9030  137.700   0.9030 -0.3441000 1.277000 
1 1 1   14    9   21 o   96.780   0.5210   96.650   0.7920   96.900   0.6771 -0.2432000 1.042000 
1 1 1   14    9   22 o  126.800   0.5975  126.600   0.8445  127.000   0.8454 -0.4650000 1.195000 
1 1 1   14    9   23 o  114.400   0.5494  114.100   0.7786  114.700   0.7754 -0.6449000 1.099000 
1 1 1   14    9   24 o   33.760   0.5343   33.450   0.7851   34.080   0.7249 -0.6254000 1.069000 
1 1 1   14    9   25 o   78.830   0.4358   78.230   0.6193   79.440   0.6132 -1.215000 0.8715000 
1 1 1   14    9   26 o   75.210   0.4639   75.030   0.7031   75.400   0.6052 -0.3703000 0.9277000 
1 1 1   14    9   27 o   33.130   0.6499   31.290   0.9634   34.960   0.8725 -3.667000 1.300000 
1 1 1   14    9   28 o   61.460   0.4494   61.440   0.6810   61.470   0.5865 -0.2872000E-01 0.8987000 
1 1 1   14    9   29 o  107.500   0.5699  107.100   0.8610  107.900   0.7469 -0.7767000 1.140000 
1 1 1   14    9   30 o   77.230   0.5399   76.900   0.8861   77.560   0.6169 -0.6568000 1.080000 
1 1 1   14    9   31 o   60.410   0.4186   59.870   0.5893   60.950   0.5945 -1.079000 0.8371000 
1 1 1   14    9   32 o   26.910   0.6427   27.260   0.8936   26.570   0.9240 0.6963000 1.285000 
1 1 1   14    9   33 f   45.390   0.4572   45.150   0.6528   45.620   0.6402 -0.4649000 0.9143000 
1 1 1   14    9   34 o   76.500   0.4370   76.790   0.6191   76.220   0.6168 0.5671000 0.8739000 
1 1 1   14    9   35 o   51.110   0.4357   49.810   0.6246   52.400   0.6077 -2.587000 0.8714000 
1 1 1   14    9   36 o   42.870   0.4653   42.630   0.6626   43.120   0.6534 -0.4825000 0.9306000 
1 1 1   14    9   37 o   17.820   0.9424   17.840   1.3230   17.800   1.3420 0.3609000E-01 1.885000 
1 1 1   14    9   38 o   53.330   0.4215   53.460   0.5994   53.210   0.5928 0.2533000 0.8430000 
1 1 1   14    9   39 o   27.850   0.6233   27.700   0.9016   28.000   0.8608 -0.2989000 1.247000 
1 1 1   14    9   40 o   27.360   0.5998   27.070   0.9023   27.640   0.7906 -0.5704000 1.200000 
1 1 1   14    9   41 o   36.740   0.4784   36.970   0.7074   36.520   0.6443 0.4478000 0.9569000 
1 1 1   14    9   42 o   28.820   0.6369   30.720   0.8392   26.920   0.9583 3.809000 1.274000 
1 1 1   14    9   43 o   32.250   0.5557   32.180   0.8046   32.320   0.7668 -0.1417000 1.111000 
1 1 1   14    9   44 o   23.670   0.7338   22.480   1.1020   24.850   0.9696 -2.372000 1.468000 
1 1 1   14    9   45 o   17.200   0.9810   18.460   1.2970   15.940   1.4720 2.516000 1.962000 
1 1 1   14    9   46 o   4.9990   1.5900   4.5690   2.1340   5.4280   2.3570 -0.8588000 3.180000 
1 1 1   14    9   47 o   5.9900   1.6570   7.6600   2.6000   4.3210   2.0540 3.339000 3.313000 
1 1 1   14    9   48 o   70.220   0.4322   70.300   0.6101   70.140   0.6122 0.1565000 0.8643000 
1 1 1   14    9   49 o   35.930   0.5126   36.140   0.7274   35.730   0.7225 0.4149000 1.025000 
1 1 1   14    9   50 o   9.6710   1.6270   8.9570   2.4300   10.380   2.1660 -1.426000 3.255000 
1 1 1   14    9   51 o   32.400   0.5592   31.690   0.7673   33.110   0.8138 -1.413000 1.118000 
1 1 1   14    9   52 o   6.6380   1.7530   6.4410   2.5770   6.8350   2.3770 -0.3935000 3.506000 
1 1 1   14    9   53 o   16.990   1.0180   17.450   1.4220   16.530   1.4590 0.9219000 2.037000 
1 1 1   14    9   54 o   7.8440   1.9370   9.6360   3.0040   6.0530   2.4450 3.583000 3.873000 
1 1 1   14    9   55 o   10.220   1.7690   8.5690   3.0400   11.870   1.8100 -3.299000 3.538000 
1 1 1   14    9   56 o   20.940   1.4530   20.940   1.4530  ?   ?       ?      ? 
1 1 1   14    9   57 o   5.6560   1.7290   4.6550   2.2210   6.6560   2.6490 -2.001000 3.457000 
1 1 1   14    9   58 o   21.110   1.0180   20.750   1.4640   21.460   1.4160 -0.7046000 2.037000 
1 1 1   14    9   59 o   20.970   0.9476   20.190   1.4050   21.760   1.2720 -1.579000 1.895000 
1 1 1   14    9   60 o   9.2650   1.8860   9.3050   2.7980   9.2250   2.5300 0.7978000E-01 3.772000 
1 1 1   14    9   61 o   9.6640   1.6860   9.2890   2.6420   10.040   2.0950 -0.7507000 3.372000 
1 1 1   14    9   62 o   20.200   1.1430   19.290   1.2800   21.110   1.8930 -1.818000 2.285000 
1 1 1   14   10    0 f   67.930   0.5411   67.930   0.5411   67.930   0.5411 0.000000 0.000000 
1 1 1   14   10    1 o   67.750   0.3761   67.940   0.5322   67.560   0.5314 0.3805000 0.7521000 
1 1 1   14   10    2 o  114.400   0.5406  114.700   0.7663  114.100   0.7626 0.5788000 1.081000 
1 1 1   14   10    3 o  130.900   0.6082  131.600   0.8649  130.200   0.8554 1.338000 1.216000 
1 1 1   14   10    4 o   64.830   0.3766   66.120   0.5417   63.550   0.5233 2.569000 0.7531000 
1 1 1   14   10    5 o   80.100   0.4138   80.130   0.5859   80.080   0.5844 0.4261000E-01 0.8275000 
1 1 1   14   10    6 o   95.010   0.4658   94.320   0.6552   95.700   0.6623 -1.376000 0.9316000 
1 1 1   14   10    7 o  146.800   0.6751  147.300   0.9589  146.300   0.9507 1.019000 1.350000 
1 1 1   14   10    8 o   75.020   0.3979   74.900   0.5615   75.140   0.5639 -0.2464000 0.7957000 
1 1 1   14   10    9 o   50.410   0.3896   51.590   0.5965   49.230   0.5012 2.362000 0.7792000 
1 1 1   14   10   10 o  114.400   0.5406  114.700   0.7663  114.100   0.7627 0.5693000 1.081000 
1 1 1   14   10   11 o  120.400   0.5665  120.300   0.8005  120.500   0.8017 -0.1892000 1.133000 
1 1 1   14   10   12 o   50.790   0.3709   50.840   0.5292   50.740   0.5199 0.9872000E-01 0.7419000 
1 1 1   14   10   13 o   50.190   0.4283   50.490   0.6015   49.890   0.6099 0.6018000 0.8566000 
1 1 1   14   10   14 o  127.500   0.5955  128.000   0.8452  127.100   0.8391 0.8932000 1.191000 
1 1 1   14   10   15 o   58.780   0.3726   58.390   0.5262   59.170   0.5276 -0.7794000 0.7452000 
1 1 1   14   10   16 o  123.100   0.5787  122.400   0.8155  123.800   0.8213 -1.380000 1.157000 
1 1 1   14   10   17 o  203.900   0.9230  202.700   1.2980  205.100   1.3130 -2.405000 1.846000 
1 1 1   14   10   18 o   64.640   0.4194   65.210   0.6405   64.060   0.5416 1.151000 0.8388000 
1 1 1   14   10   19 f   52.020   0.4190   52.010   0.5524   52.030   0.6303 -0.2337000E-01 0.8381000 
1 1 1   14   10   20 o   26.670   0.6318   26.200   0.9766   27.130   0.8019 -0.9279000 1.264000 
1 1 1   14   10   21 o  142.800   0.6623  142.600   0.9364  143.000   0.9370 -0.3504000 1.325000 
1 1 1   14   10   22 o   82.190   0.4445   82.140   0.6338   82.240   0.6233 -0.1039000 0.8889000 
1 1 1   14   10   23 o  109.400   0.5318  108.900   0.7505  110.000   0.7537 -1.141000 1.064000 
1 1 1   14   10   24 o   21.750   0.7955   22.520   1.1010   20.980   1.1490 1.533000 1.591000 
1 1 1   14   10   25 o   29.810   0.7405   30.720   1.2100   28.910   0.8541 1.812000 1.481000 
1 1 1   14   10   26 o   53.650   0.5263   53.090   0.8725   54.200   0.5888 -1.114000 1.053000 
1 1 1   14   10   27 o   69.560   0.4563   69.070   0.6914   70.050   0.5958 -0.9742000 0.9127000 
1 1 1   14   10   28 o   36.850   0.5061   36.070   0.7229   37.640   0.7085 -1.569000 1.012000 
1 1 1   14   10   29 o   98.680   0.4950   98.880   0.7007   98.480   0.6993 0.4055000 0.9900000 
1 1 1   14   10   30 o   43.170   0.4602   44.000   0.6427   42.330   0.6588 1.667000 0.9204000 
1 1 1   14   10   31 o   16.780   1.0160   16.780   1.4430   16.780   1.4310 -0.5426000E-02 2.032000 
1 1 1   14   10   32 o   39.900   0.4826   39.490   0.6715   40.310   0.6933 -0.8203000 0.9652000 
1 1 1   14   10   33 o   23.370   0.7414   23.210   1.0430   23.530   1.0540 -0.3168000 1.483000 
1 1 1   14   10   34 o   34.140   0.5790   35.800   0.8435   32.490   0.7935 3.305000 1.158000 
1 1 1   14   10   35 o   60.890   0.4190   61.300   0.5883   60.480   0.5969 0.8163000 0.8381000 
1 1 1   14   10   36 o   41.610   0.4714   42.220   0.6607   41.010   0.6725 1.210000 0.9427000 
1 1 1   14   10   37 o   14.160   1.1360   15.180   1.5610   13.140   1.6510 2.041000 2.272000 
1 1 1   14   10   38 o   35.890   0.4926   36.960   0.7296   34.830   0.6620 2.131000 0.9851000 
1 1 1   14   10   39 o   56.710   0.4813   57.070   0.6879   56.350   0.6732 0.7243000 0.9625000 
1 1 1   14   10   40 o   15.170   1.1280   14.840   1.6480   15.490   1.5390 -0.6496000 2.255000 
1 1 1   14   10   41 o   43.850   0.4986   42.850   0.6664   44.850   0.7418 -2.003000 0.9972000 
1 1 1   14   10   42 o   5.4980   2.3940   5.4980   2.3940  ?   ?       ?      ? 
1 1 1   14   10   43 o   34.010   0.5448   34.210   0.7806   33.820   0.7602 0.3857000 1.090000 
1 1 1   14   10   44 o   24.590   0.7230   25.400   1.0090   23.770   1.0350 1.623000 1.446000 
1 1 1   14   10   45 o   12.870   1.3610   12.260   2.0090   13.470   1.8360 -1.208000 2.721000 
1 1 1   14   10   46 o   31.980   0.5823   31.370   0.8501   32.590   0.7961 -1.221000 1.165000 
1 1 1   14   10   47 o   54.460   0.5034   54.530   0.7183   54.380   0.7054 0.1522000 1.007000 
1 1 1   14   10   48 o   41.510   0.4921   41.560   0.6951   41.450   0.6967 0.1131000 0.9842000 
1 1 1   14   10   49 o   21.870   0.7863   22.120   1.1040   21.630   1.1200 0.4936000 1.573000 
1 1 1   14   10   50 o   14.370   1.1380   14.520   1.5850   14.230   1.6320 0.2859000 2.275000 
1 1 1   14   10   51 o   7.2870   1.8460   5.5890   2.5480   8.9840   2.6720 -3.395000 3.692000 
1 1 1   14   10   52 o   6.3070   1.7550   6.8850   2.6200   5.7290   2.3350 1.156000 3.509000 
1 1 1   14   10   53 o   20.470   0.8813   20.770   1.2360   20.180   1.2570 0.5945000 1.763000 
1 1 1   14   10   54 o   12.680   1.4420   13.820   1.8000   11.550   2.2520 2.277000 2.883000 
1 1 1   14   10   55 o   34.980   0.5591   34.750   0.8108   35.220   0.7700 -0.4696000 1.118000 
1 1 1   14   10   56 f   31.560   1.0260  ?   ?    31.560   1.0260      ?      ? 
1 1 1   14   10   57 o   15.950   1.3760   16.420   1.8820   15.480   2.0080 0.9436000 2.752000 
1 1 1   14   10   58 o   8.4470   2.0630   8.9010   2.9110   7.9930   2.9240 0.9077000 4.126000 
1 1 1   14   10   59 o   10.890   1.9200   12.240   2.4920   9.5390   2.9200 2.703000 3.839000 
1 1 1   14   10   60 o   7.5020   1.8980   5.7840   2.5700   9.2200   2.7940 -3.436000 3.796000 
1 1 1   14   10   61 o   13.340   1.3590   13.910   1.9330   12.770   1.9100 1.143000 2.718000 
1 1 1   14   10   62 o   6.1540   1.7310   6.2990   2.5440   6.0090   2.3470 0.2891000 3.462000 
1 1 1   14   11    0 o  115.200   0.7684  115.200   0.7684  115.200   0.7684 0.000000 0.000000 
1 1 1   14   11    1 o   69.040   0.3806   69.120   0.5353   68.960   0.5414 0.1546000 0.7613000 
1 1 1   14   11    2 o   71.740   0.3893   71.870   0.5479   71.600   0.5531 0.2638000 0.7785000 
1 1 1   14   11    3 o   72.380   0.3951   73.140   0.5579   71.620   0.5596 1.518000 0.7902000 
1 1 1   14   11    4 o   35.330   0.3977   34.620   0.5704   36.040   0.5544 -1.420000 0.7955000 
1 1 1   14   11    5 o  113.800   0.5405  113.500   0.7632  114.200   0.7654 -0.6355000 1.081000 
1 1 1   14   11    6 o   86.140   0.4394   85.380   0.6186   86.900   0.6242 -1.519000 0.8788000 
1 1 1   14   11    7 o  101.700   0.4937  102.100   0.7003  101.300   0.6960 0.8129000 0.9874000 
1 1 1   14   11    8 o   52.590   0.3999   53.050   0.6048   52.130   0.5232 0.9188000 0.7997000 
1 1 1   14   11    9 o   43.730   0.4463   43.660   0.6393   43.800   0.6229 -0.1360000 0.8925000 
1 1 1   14   11   10 o  116.900   0.5536  116.800   0.7834  117.000   0.7823 -0.1465000 1.107000 
1 1 1   14   11   11 o   36.470   0.4942   36.480   0.7022   36.470   0.6955 0.4040000E-02 0.9883000 
1 1 1   14   11   12 o   21.270   0.6136   20.730   0.9145   21.810   0.8184 -1.084000 1.227000 
1 1 1   14   11   13 o  168.300   0.7685  168.800   1.0910  167.700   1.0830 1.106000 1.537000 
1 1 1   14   11   14 f   73.440   0.4028   73.840   0.5746   73.030   0.5646 0.8075000 0.8055000 
1 1 1   14   11   15 o   74.150   0.4065   73.520   0.5743   74.770   0.5755 -1.250000 0.8130000 
1 1 1   14   11   16 o  145.300   0.6714  144.900   0.9486  145.700   0.9503 -0.7110000 1.343000 
1 1 1   14   11   17 o   62.260   0.3850   61.880   0.5493   62.640   0.5396 -0.7544000 0.7700000 
1 1 1   14   11   18 o  132.600   0.6186  131.800   0.8703  133.500   0.8792 -1.695000 1.237000 
1 1 1   14   11   19 o  123.900   0.5830  124.700   0.8307  123.100   0.8181 1.599000 1.166000 
1 1 1   14   11   20 o   36.720   0.4733   35.650   0.6915   37.790   0.6464 -2.146000 0.9465000 
1 1 1   14   11   21 o  132.100   0.6193  131.500   0.8734  132.700   0.8783 -1.221000 1.239000 
1 1 1   14   11   22 o   78.780   0.5356   79.830   0.8835   77.730   0.6058 2.092000 1.071000 
1 1 1   14   11   23 o   60.160   0.4496   60.720   0.6838   59.600   0.5840 1.125000 0.8993000 
1 1 1   14   11   24 o   56.760   0.4548   55.710   0.6978   57.810   0.5836 -2.103000 0.9096000 
1 1 1   14   11   25 o   91.800   0.4728   91.740   0.6681   91.860   0.6693 -0.1177000 0.9457000 
1 1 1   14   11   26 f   54.040   0.5114   55.540   0.5784   52.530   0.8435 3.006000 1.023000 
1 1 1   14   11   27 o   35.940   0.5120   35.550   0.7326   36.340   0.7154 -0.7930000 1.024000 
1 1 1   14   11   28 o   22.520   0.7819   23.770   1.0490   21.260   1.1590 2.516000 1.564000 
1 1 1   14   11   29 o   15.660   1.0560   15.110   1.5030   16.220   1.4830 -1.113000 2.112000 
1 1 1   14   11   30 o   25.530   0.6835   25.360   0.9650   25.690   0.9681 -0.3366000 1.367000 
1 1 1   14   11   31 o   80.050   0.4434   79.910   0.6259   80.180   0.6282 -0.2710000 0.8867000 
1 1 1   14   11   32 o   12.230   1.4410   12.650   1.9610   11.800   2.1110 0.8469000 2.881000 
1 1 1   14   11   33 o   16.180   1.0720   16.420   1.4930   15.930   1.5390 0.4980000 2.145000 
1 1 1   14   11   34 o   25.500   0.8027   25.530   1.1060   25.470   1.1630 0.5324000E-01 1.605000 
1 1 1   14   11   35 o   65.480   0.4016   66.680   0.5992   64.280   0.5348 2.394000 0.8032000 
1 1 1   14   11   36 o   77.150   0.4174   76.920   0.6196   77.380   0.5594 -0.4627000 0.8348000 
1 1 1   14   11   37 o   75.510   0.4368   76.410   0.6193   74.610   0.6163 1.803000 0.8737000 
1 1 1   14   11   38 o   5.9110   1.7220   5.8180   2.4250   6.0050   2.4470 -0.1876000 3.445000 
1 1 1   14   11   39 o   28.730   0.6170   27.590   0.9131   29.880   0.8302 -2.286000 1.234000 
1 1 1   14   11   40 o   10.560   1.7380   10.840   2.2840   10.280   2.6210 0.5606000 3.477000 
1 1 1   14   11   41 o   67.430   0.4305   66.080   0.6102   68.770   0.6075 -2.690000 0.8610000 
1 1 1   14   11   42 o   25.130   0.7323   25.590   1.0280   24.670   1.0440 0.9205000 1.465000 
1 1 1   14   11   43 f   38.450   0.5156   39.820   0.7234   37.080   0.7350 2.736000 1.031000 
1 1 1   14   11   44 o   31.970   0.5825   32.770   0.8199   31.170   0.8277 1.606000 1.165000 
1 1 1   14   11   45 o   29.470   0.6383   28.380   0.9315   30.570   0.8729 -2.194000 1.277000 
1 1 1   14   11   46 o   61.120   0.4322   61.210   0.6112   61.040   0.6112 0.1623000 0.8644000 
1 1 1   14   11   47 o   53.020   0.4489   52.470   0.6413   53.570   0.6284 -1.102000 0.8978000 
1 1 1   14   11   48 o   33.160   0.5791   34.240   0.8023   32.080   0.8351 2.157000 1.158000 
1 1 1   14   11   49 o   27.670   0.6505   26.400   0.9659   28.940   0.8714 -2.545000 1.301000 
1 1 1   14   11   50 o   11.460   1.4930   11.490   2.1000   11.420   2.1220 0.7086000E-01 2.985000 
1 1 1   14   11   51 o   8.4880   1.9020   7.0460   2.7620   9.9290   2.6160 -2.882000 3.804000 
1 1 1   14   11   52 o   13.510   1.1930   12.950   1.7540   14.080   1.6180 -1.126000 2.386000 
1 1 1   14   11   53 o   4.2670   1.4030   4.0840   1.9190   4.4490   2.0470 -0.3646000 2.806000 
1 1 1   14   11   54 o   6.3450   1.7870   8.1970   2.8730   4.4940   2.1270 3.703000 3.575000 
1 1 1   14   11   55 o   24.590   0.7787   24.980   1.1240   24.210   1.0780 0.7759000 1.557000 
1 1 1   14   11   56 o   22.790   0.9063   25.110   1.1110   20.470   1.4320 4.646000 1.813000 
1 1 1   14   11   57 o   14.780   1.3370   15.260   2.1400   14.300   1.6030 0.9563000 2.674000 
1 1 1   14   11   58 o   7.6790   1.9020   5.3260   2.4590   10.030   2.9030 -4.705000 3.804000 
1 1 1   14   11   59 o   9.0550   2.1120   9.5270   2.9300   8.5830   3.0420 0.9433000 4.224000 
1 1 1   14   11   60 o   8.3720   2.0400   7.5600   2.8730   9.1840   2.8960 -1.624000 4.079000 
1 1 1   14   11   61 o   7.5370   1.9230   7.6840   2.7810   7.3890   2.6560 0.2950000 3.846000 
1 1 1   14   11   62 o   4.9480   1.5530   3.7070   1.8400   6.1890   2.5020 -2.483000 3.106000 
1 1 1   14   12    0 o   13.210   1.2490   13.210   1.2490   13.210   1.2490 0.000000 0.000000 
1 1 1   14   12    1 o   32.870   0.4177   32.860   0.5710   32.880   0.6097 -0.1994000E-01 0.8353000 
1 1 1   14   12    2 o  114.400   0.5153  115.000   0.6914  113.900   0.7642 1.118000 1.031000 
1 1 1   14   12    3 o  134.100   0.5910  134.400   0.7904  133.700   0.8788 0.7036000 1.182000 
1 1 1   14   12    4 o  102.800   0.4724  103.400   0.6355  102.200   0.6991 1.224000 0.9448000 
1 1 1   14   12    5 o   95.880   0.4496   96.460   0.6026   95.290   0.6675 1.166000 0.8993000 
1 1 1   14   12    6 o   42.410   0.4001   41.510   0.4764   43.310   0.6429 -1.797000 0.8001000 
1 1 1   14   12    7 o   14.810   0.8142   15.840   0.9183   13.770   1.3450 2.071000 1.628000 
1 1 1   14   12    8 o   26.060   0.4906   26.130   0.6503   25.990   0.7347 0.1461000 0.9812000 
1 1 1   14   12    9 o  131.600   0.5841  130.500   0.7722  132.700   0.8766 -2.195000 1.168000 
1 1 1   14   12   10 o  141.700   0.6224  141.600   0.8299  141.800   0.9279 -0.2281000 1.245000 
1 1 1   14   12   11 o   95.420   0.4748   94.640   0.6682   96.190   0.6747 -1.557000 0.9496000 
1 1 1   14   12   12 o  164.400   0.7138  164.400   0.9522  164.500   1.0640 -0.8833000E-01 1.428000 
1 1 1   14   12   13 o  131.200   0.6119  130.200   0.8600  132.100   0.8707 -1.818000 1.224000 
1 1 1   14   12   14 o   67.300   0.3934   67.160   0.5560   67.450   0.5567 -0.2935000 0.7868000 
1 1 1   14   12   15 o   74.550   0.4459   73.730   0.6707   75.370   0.5879 -1.638000 0.8919000 
1 1 1   14   12   16 o  221.400   1.0010  221.100   1.4130  221.800   1.4170 -0.6919000 2.001000 
1 1 1   14   12   17 o  151.300   0.6981  150.600   0.9844  152.100   0.9902 -1.512000 1.396000 
1 1 1   14   12   18 o   82.720   0.4397   82.590   0.6245   82.850   0.6190 -0.2590000 0.8793000 
1 1 1   14   12   19 o   62.220   0.4313   62.590   0.6588   61.860   0.5570 0.7284000 0.8627000 
1 1 1   14   12   20 o   28.340   0.6414   27.360   1.0330   29.320   0.7612 -1.959000 1.283000 
1 1 1   14   12   21 o   74.320   0.4552   74.920   0.6922   73.720   0.5914 1.207000 0.9104000 
1 1 1   14   12   22 o   62.600   0.4488   62.660   0.6764   62.530   0.5899 0.1322000 0.8975000 
1 1 1   14   12   23 o  103.100   0.5091  103.700   0.7222  102.500   0.7178 1.238000 1.018000 
1 1 1   14   12   24 o   66.480   0.5456   66.520   0.8490   66.430   0.6855 0.8801000E-01 1.091000 
1 1 1   14   12   25 o   11.950   1.5120   14.090   1.6950   9.7980   2.5050 4.294000 3.024000 
1 1 1   14   12   26 o   47.330   0.4396   47.290   0.6200   47.370   0.6235 -0.8677000E-01 0.8793000 
1 1 1   14   12   27 o   77.800   0.4338   76.690   0.6095   78.910   0.6174 -2.212000 0.8676000 
1 1 1   14   12   28 o   53.750   0.4243   53.890   0.5978   53.610   0.6023 0.2814000 0.8486000 
1 1 1   14   12   29 o   34.770   0.5310   34.160   0.7550   35.370   0.7469 -1.213000 1.062000 
1 1 1   14   12   30 f   36.590   0.5159   37.280   0.7137   35.900   0.7451 1.383000 1.032000 
1 1 1   14   12   31 o  113.100   0.5219  113.300   0.7805  112.900   0.6930 0.4010000 1.044000 
1 1 1   14   12   32 o   28.910   0.5931   29.090   0.8820   28.720   0.7931 0.3751000 1.186000 
1 1 1   14   12   33 o   94.130   0.4600   94.480   0.6852   93.780   0.6139 0.6991000 0.9200000 
1 1 1   14   12   34 o   51.010   0.4390   51.290   0.6195   50.740   0.6220 0.5414000 0.8779000 
1 1 1   14   12   35 o   75.830   0.4419   75.450   0.6248   76.220   0.6251 -0.7648000 0.8839000 
1 1 1   14   12   36 o   61.610   0.4251   61.550   0.5980   61.670   0.6044 -0.1201000 0.8502000 
1 1 1   14   12   37 o   71.190   0.4343   71.620   0.6207   70.760   0.6076 0.8683000 0.8686000 
1 1 1   14   12   38 o   37.860   0.5558   37.670   0.7158   38.050   0.8503 -0.3715000 1.112000 
1 1 1   14   12   39 o   41.740   0.4833   41.590   0.6807   41.880   0.6863 -0.2901000 0.9666000 
1 1 1   14   12   40 o   16.820   1.2300   15.750   1.8850   17.890   1.5800 -2.136000 2.460000 
1 1 1   14   12   41 o   19.570   1.0720   20.920   1.4150   18.220   1.6110 2.693000 2.144000 
1 1 1   14   12   42 o   33.030   0.5822   32.910   0.8282   33.150   0.8184 -0.2335000 1.164000 
1 1 1   14   12   43 o   49.680   0.4554   49.710   0.6440   49.640   0.6441 0.6797000E-01 0.9108000 
1 1 1   14   12   44 o   27.740   0.6733   27.470   0.9731   28.020   0.9308 -0.5497000 1.347000 
1 1 1   14   12   45 o   52.150   0.4543   51.950   0.6475   52.360   0.6373 -0.4145000 0.9085000 
1 1 1   14   12   46 o   16.860   1.1170   16.200   1.6640   17.510   1.4920 -1.313000 2.235000 
1 1 1   14   12   47 o   39.750   0.5187   39.290   0.7396   40.210   0.7275 -0.9214000 1.037000 
1 1 1   14   12   48 o   15.320   1.2280   16.450   1.6140   14.190   1.8500 2.260000 2.455000 
1 1 1   14   12   49 o   15.150   1.1870   15.240   1.7000   15.060   1.6560 0.1810000 2.374000 
1 1 1   14   12   50 o   12.850   1.6000   14.850   1.8890   10.850   2.5820 3.992000 3.199000 
1 1 1   14   12   51 o   5.8410   1.6890   5.2710   2.2890   6.4120   2.4830 -1.141000 3.377000 
1 1 1   14   12   52 o   9.2740   1.6260   7.1670   2.5240   11.380   2.0510 -4.215000 3.253000 
1 1 1   14   12   53 o   11.370   1.5790   13.490   1.6540   9.2520   2.6910 4.240000 3.158000 
1 1 1   14   12   54 o   33.520   0.4844   32.680   0.6874   34.350   0.6827 -1.670000 0.9689000 
1 1 1   14   12   55 o   8.0080   3.0370   8.0080   3.0370  ?   ?       ?      ? 
1 1 1   14   12   56 o   8.2440   1.9610   6.6020   2.6300   9.8870   2.9100 -3.286000 3.922000 
1 1 1   14   12   57 o   8.2010   1.8020   9.0530   2.5380   7.3480   2.5580 1.705000 3.604000 
1 1 1   14   12   58 o   7.7520   1.7420   10.140   2.6150   5.3610   2.3020 4.782000 3.484000 
1 1 1   14   12   59 o   12.540   1.8660   14.160   2.3880   10.920   2.8690 3.243000 3.732000 
1 1 1   14   12   60 f   9.6580   2.0540   9.9310   2.8790   9.3850   2.9310 0.5465000 4.108000 
1 1 1   14   12   61 o   6.7190   1.8670   7.9630   2.8290   5.4740   2.4390 2.488000 3.735000 
1 1 1   14   12   62 o   6.3660   1.7920   5.2280   2.3750   7.5040   2.6840 -2.275000 3.584000 
1 1 1   14   13    0 o   88.110   0.6311   88.110   0.6311   88.110   0.6311 0.000000 0.000000 
1 1 1   14   13    1 f   61.480   0.3823   61.900   0.5359   61.060   0.5455 0.8462000 0.7647000 
1 1 1   14   13    2 o   99.460   0.4886   98.280   0.6860  100.600   0.6958 -2.354000 0.9771000 
1 1 1   14   13    3 o  136.600   0.6371  137.000   0.9026  136.300   0.8995 0.7115000 1.274000 
1 1 1   14   13    4 o  146.600   0.6782  146.900   0.9609  146.300   0.9574 0.5337000 1.356000 
1 1 1   14   13    5 o  121.500   0.5757  121.100   0.8124  121.800   0.8158 -0.6368000 1.151000 
1 1 1   14   13    6 o  117.700   0.5608  116.700   0.7875  118.800   0.7987 -2.058000 1.122000 
1 1 1   14   13    7 o   87.770   0.4851   87.310   0.6326   88.220   0.7356 -0.9109000 0.9703000 
1 1 1   14   13    8 o  140.800   0.7065  140.000   0.9198  141.500   1.0730 -1.434000 1.413000 
1 1 1   14   13    9 o  189.300   0.8610  187.800   1.2090  190.700   1.2260 -2.845000 1.722000 
1 1 1   14   13   10 o  129.000   0.6047  128.600   0.8539  129.300   0.8565 -0.7644000 1.209000 
1 1 1   14   13   11 o   83.640   0.4750   83.720   0.6253   83.550   0.7152 0.1731000 0.9500000 
1 1 1   14   13   12 o  103.500   0.5059  103.800   0.7192  103.200   0.7118 0.6218000 1.012000 
1 1 1   14   13   13 o   90.830   0.4606   92.160   0.6625   89.500   0.6400 2.653000 0.9211000 
1 1 1   14   13   14 o  108.800   0.5265  109.700   0.7504  108.000   0.7386 1.729000 1.053000 
1 1 1   14   13   15 f   85.270   0.4458   85.930   0.6370   84.600   0.6239 1.330000 0.8917000 
1 1 1   14   13   16 f  230.100   1.1220  231.000   1.7020  229.300   1.4640 1.718000 2.245000 
1 1 1   14   13   17 o   79.370   0.4675   79.290   0.7091   79.440   0.6093 -0.1452000 0.9349000 
1 1 1   14   13   18 o   83.630   0.4434   83.100   0.6235   84.160   0.6306 -1.065000 0.8867000 
1 1 1   14   13   19 o   94.410   0.4518   94.700   0.6041   94.110   0.6721 0.5864000 0.9037000 
1 1 1   14   13   20 o   66.160   0.3914   66.450   0.5236   65.870   0.5820 0.5714000 0.7828000 
1 1 1   14   13   21 o  105.300   0.4879  105.600   0.6530  104.900   0.7251 0.7273000 0.9758000 
1 1 1   14   13   22 o   63.500   0.4868   63.920   0.6862   63.090   0.6906 0.8269000 0.9736000 
1 1 1   14   13   23 o   53.720   0.4249   54.470   0.5955   52.970   0.6063 1.504000 0.8498000 
1 1 1   14   13   24 o   35.980   0.5699   35.270   0.7289   36.680   0.8762 -1.415000 1.140000 
1 1 1   14   13   25 o   63.360   0.4182   62.590   0.5914   64.130   0.5915 -1.536000 0.8364000 
1 1 1   14   13   26 o   11.630   1.5430   11.120   2.2850   12.130   2.0740 -1.013000 3.086000 
1 1 1   14   13   27 o   46.950   0.4189   47.570   0.6283   46.330   0.5541 1.241000 0.8377000 
1 1 1   14   13   28 o   28.070   0.5903   28.700   0.8618   27.430   0.8068 1.269000 1.181000 
1 1 1   14   13   29 o   97.780   0.4699   97.070   0.6979   98.480   0.6294 -1.406000 0.9398000 
1 1 1   14   13   30 o   19.020   0.8771   18.790   1.3200   19.240   1.1550 -0.4457000 1.754000 
1 1 1   14   13   31 o   88.770   0.4709   88.260   0.6643   89.270   0.6675 -1.006000 0.9418000 
1 1 1   14   13   32 o   48.660   0.4525   48.040   0.6395   49.290   0.6403 -1.252000 0.9049000 
1 1 1   14   13   33 o   40.840   0.5402   42.510   0.6755   39.180   0.8431 3.331000 1.080000 
1 1 1   14   13   34 o   24.630   0.7522   26.130   1.0000   23.120   1.1240 3.008000 1.504000 
1 1 1   14   13   35 o   91.270   0.4803   90.590   0.6747   91.950   0.6837 -1.353000 0.9605000 
1 1 1   14   13   36 o   20.830   0.8874   21.200   1.2130   20.450   1.2950 0.7541000 1.775000 
1 1 1   14   13   37 o   28.530   0.6593   29.440   0.9234   27.630   0.9412 1.812000 1.319000 
1 1 1   14   13   38 o   36.270   0.5506   37.000   0.7662   35.550   0.7909 1.448000 1.101000 
1 1 1   14   13   39 o   35.620   0.5351   35.500   0.7630   35.740   0.7504 -0.2404000 1.070000 
1 1 1   14   13   40 o   23.690   0.9118   21.970   1.3780   25.410   1.1940 -3.433000 1.824000 
1 1 1   14   13   41 o   24.810   0.8745   24.220   1.2510   25.400   1.2230 -1.175000 1.749000 
1 1 1   14   13   42 o   32.250   0.5980   31.710   0.8599   32.780   0.8314 -1.067000 1.196000 
1 1 1   14   13   43 o   44.650   0.4812   44.780   0.6794   44.510   0.6817 0.2752000 0.9624000 
1 1 1   14   13   44 o   6.4800   1.7960   5.4940   2.4000   7.4660   2.6730 -1.972000 3.592000 
1 1 1   14   13   45 o   32.170   0.6044   32.230   0.8613   32.120   0.8481 0.1166000 1.209000 
1 1 1   14   13   46 o   29.430   0.6697   30.360   0.9218   28.500   0.9718 1.856000 1.339000 
1 1 1   14   13   47 o   41.930   0.5134   41.330   0.7301   42.530   0.7218 -1.202000 1.027000 
1 1 1   14   13   48 o   22.170   0.8631   22.570   1.1960   21.780   1.2440 0.7867000 1.726000 
1 1 1   14   13   49 o   23.410   0.8044   23.060   1.1480   23.770   1.1270 -0.7146000 1.609000 
1 1 1   14   13   50 o   22.920   0.8467   23.490   1.2620   22.350   1.1290 1.142000 1.693000 
1 1 1   14   13   51 o   19.220   0.9076   19.620   1.2660   18.830   1.3000 0.7875000 1.815000 
1 1 1   14   13   52 o   14.620   1.1580   14.370   1.6650   14.860   1.6090 -0.4958000 2.315000 
1 1 1   14   13   53 o   32.540   0.6790   31.380   1.0630   33.690   0.8453 -2.316000 1.358000 
1 1 1   14   13   54 o   22.150   0.7560   21.860   1.0950   22.430   1.0420 -0.5718000 1.512000 
1 1 1   14   13   55 o   28.370   0.7884   25.000   1.0730   31.750   1.1560 -6.751000 1.577000 
1 1 1   14   13   56 o   23.370   0.8565   23.700   1.2150   23.040   1.2070 0.6539000 1.713000 
1 1 1   14   13   57 f   14.510   1.2270   15.010   1.6520   14.010   1.8140 0.9987000 2.454000 
1 1 1   14   13   58 o   16.200   1.1430   19.940   1.1960   12.450   1.9470 7.484000 2.285000 
1 1 1   14   13   59 o   7.0290   1.7440   6.3980   2.4590   7.6610   2.4750 -1.263000 3.489000 
1 1 1   14   13   60 o   5.7200   1.8150   6.2890   2.7180   5.1510   2.4050 1.138000 3.629000 
1 1 1   14   13   61 o   11.400   1.8130   13.950   2.2190   8.8570   2.8680 5.089000 3.626000 
1 1 1   14   14    0 o  151.800   1.4000  151.800   1.4000  151.800   1.4000 0.000000 0.000000 
1 1 1   14   14    1 o   40.980   0.6051   40.980   0.6051   40.980   0.6051 0.000000 0.000000 
1 1 1   14   14    2 o   40.080   0.5987   40.080   0.5987   40.080   0.5987 0.000000 0.000000 
1 1 1   14   14    3 o   61.850   0.5504   61.850   0.5504   61.850   0.5504 0.000000 0.000000 
1 1 1   14   14    4 o   19.120   0.9915   19.120   0.9915   19.120   0.9915 0.000000 0.000000 
1 1 1   14   14    5 o   77.390   0.5936   77.390   0.5936   77.390   0.5936 0.000000 0.000000 
1 1 1   14   14    6 o  170.600   1.1030  170.600   1.1030  170.600   1.1030 0.000000 0.000000 
1 1 1   14   14    7 o   95.280   0.6768   95.280   0.6768   95.280   0.6768 0.000000 0.000000 
1 1 1   14   14    8 o  196.000   1.2590  196.000   1.2590  196.000   1.2590 0.000000 0.000000 
1 1 1   14   14    9 o  154.100   1.0060  154.100   1.0060  154.100   1.0060 0.000000 0.000000 
1 1 1   14   14   10 o  188.800   1.2160  188.800   1.2160  188.800   1.2160 0.000000 0.000000 
1 1 1   14   14   11 o   13.300   1.4930   13.300   1.4930   13.300   1.4930 0.000000 0.000000 
1 1 1   14   14   12 o   48.880   0.6702   48.880   0.6702   48.880   0.6702 0.000000 0.000000 
1 1 1   14   14   13 o   43.330   0.6772   43.330   0.6772   43.330   0.6772 0.000000 0.000000 
1 1 1   14   14   14 o  139.300   0.9170  139.300   0.9170  139.300   0.9170 0.000000 0.000000 
1 1 1   14   14   15 o  103.500   0.8344  103.500   0.8344  103.500   0.8344 0.000000 0.000000 
1 1 1   14   14   16 o  188.700   1.2140  188.700   1.2140  188.700   1.2140 0.000000 0.000000 
1 1 1   14   14   17 o   41.240   0.6370   41.240   0.6370   41.240   0.6370 0.000000 0.000000 
1 1 1   14   14   18 o   17.760   1.5720   17.760   1.5720   17.760   1.5720 0.000000 0.000000 
1 1 1   14   14   19 f  108.700   0.7493  108.700   0.7493  108.700   0.7493 0.000000 0.000000 
1 1 1   14   14   20 o   58.050   0.6847   58.050   0.6847   58.050   0.6847 0.000000 0.000000 
1 1 1   14   14   21 o   9.3440   2.5140   9.3440   2.5140   9.3440   2.5140 0.000000 0.000000 
1 1 1   14   14   22 f   48.760   0.6298   48.760   0.6298   48.760   0.6298 0.000000 0.000000 
1 1 1   14   14   23 o   34.160   0.6657   34.160   0.6657   34.160   0.6657 0.000000 0.000000 
1 1 1   14   14   24 o   53.200   0.7222   53.200   0.7222   53.200   0.7222 0.000000 0.000000 
1 1 1   14   14   25 o   86.720   0.7607   86.720   0.7607   86.720   0.7607 0.000000 0.000000 
1 1 1   14   14   26 o   81.330   0.5623   81.330   0.5623   81.330   0.5623 0.000000 0.000000 
1 1 1   14   14   27 o   17.390   1.4360   17.390   1.4360   17.390   1.4360 0.000000 0.000000 
1 1 1   14   14   28 o   15.660   1.5180   15.660   1.5180   15.660   1.5180 0.000000 0.000000 
1 1 1   14   14   29 o   90.730   0.6751   90.730   0.6751   90.730   0.6751 0.000000 0.000000 
1 1 1   14   14   30 o   10.940   2.3080   10.940   2.3080   10.940   2.3080 0.000000 0.000000 
1 1 1   14   14   31 o   81.180   0.6314   81.180   0.6314   81.180   0.6314 0.000000 0.000000 
1 1 1   14   14   32 o   4.1140   1.9770   4.1140   1.9770   4.1140   1.9770 0.000000 0.000000 
1 1 1   14   14   33 o   39.000   0.8227   39.000   0.8227   39.000   0.8227 0.000000 0.000000 
1 1 1   14   14   34 o   28.470   0.9397   28.470   0.9397   28.470   0.9397 0.000000 0.000000 
1 1 1   14   14   35 o   29.670   0.9140   29.670   0.9140   29.670   0.9140 0.000000 0.000000 
1 1 1   14   14   36 o   55.950   0.6261   55.950   0.6261   55.950   0.6261 0.000000 0.000000 
1 1 1   14   14   37 f  134.300   0.9041  134.300   0.9041  134.300   0.9041 0.000000 0.000000 
1 1 1   14   14   38 o   24.110   1.0750   24.110   1.0750   24.110   1.0750 0.000000 0.000000 
1 1 1   14   14   39 o   8.6980   2.9330   8.6980   2.9330   8.6980   2.9330 0.000000 0.000000 
1 1 1   14   14   40 o   53.740   0.6401   53.740   0.6401   53.740   0.6401 0.000000 0.000000 
1 1 1   14   14   41 o   17.630   1.4830   17.630   1.4830   17.630   1.4830 0.000000 0.000000 
1 1 1   14   14   42 o   27.020   1.0150   27.020   1.0150   27.020   1.0150 0.000000 0.000000 
1 1 1   14   14   43 o   74.510   0.6410   74.510   0.6410   74.510   0.6410 0.000000 0.000000 
1 1 1   14   14   44 o   24.400   1.1240   24.400   1.1240   24.400   1.1240 0.000000 0.000000 
1 1 1   14   14   45 o   26.390   1.0420   26.390   1.0420   26.390   1.0420 0.000000 0.000000 
1 1 1   14   14   46 o   30.530   0.9092   30.530   0.9092   30.530   0.9092 0.000000 0.000000 
1 1 1   14   14   47 o   26.070   1.0810   26.070   1.0810   26.070   1.0810 0.000000 0.000000 
1 1 1   14   14   48 o   23.900   1.1390   23.900   1.1390   23.900   1.1390 0.000000 0.000000 
1 1 1   14   14   49 o   44.240   0.6948   44.240   0.6948   44.240   0.6948 0.000000 0.000000 
1 1 1   14   14   50 o   4.6990   2.1850   4.6990   2.1850   4.6990   2.1850 0.000000 0.000000 
1 1 1   14   14   51 o   35.950   0.7817   35.950   0.7817   35.950   0.7817 0.000000 0.000000 
1 1 1   14   14   52 o   9.8810   2.4900   9.8810   2.4900   9.8810   2.4900 0.000000 0.000000 
1 1 1   14   14   53 o   4.6610   2.1540   4.6610   2.1540   4.6610   2.1540 0.000000 0.000000 
1 1 1   14   14   54 o   25.240   0.9935   25.240   0.9935   25.240   0.9935 0.000000 0.000000 
1 1 1   14   14   55 o   19.930   1.5220   19.930   1.5220   19.930   1.5220 0.000000 0.000000 
1 1 1   14   14   56 f   22.090   1.0170   22.090   1.0170   22.090   1.0170 0.000000 0.000000 
1 1 1   14   14   57 o   5.5960   2.4390   5.5960   2.4390   5.5960   2.4390 0.000000 0.000000 
1 1 1   14   14   58 o   20.580   1.2720   20.580   1.2720   20.580   1.2720 0.000000 0.000000 
1 1 1   14   14   59 o   5.7360   2.4070   5.7360   2.4070   5.7360   2.4070 0.000000 0.000000 
1 1 1   14   14   60 o   9.0080   2.3060   9.0080   2.3060   9.0080   2.3060 0.000000 0.000000 
1 1 1   14   14   61 o   15.640   2.0080   15.640   2.0080   15.640   2.0080 0.000000 0.000000 
1 1 1   15    0    0 o   41.700   0.7156   41.700   0.7156   41.700   0.7156 0.000000 0.000000 
1 1 1   15    0    1 o   33.190   0.5244   33.190   0.5244   33.190   0.5244 0.000000 0.000000 
1 1 1   15    0    2 o   87.630   0.6094   87.630   0.6094   87.630   0.6094 0.000000 0.000000 
1 1 1   15    0    3 o  114.200   0.7577  114.200   0.7577  114.200   0.7577 0.000000 0.000000 
1 1 1   15    0    4 o   6.6160   1.9820   6.6160   1.9820   6.6160   1.9820 0.000000 0.000000 
1 1 1   15    0    5 o   12.810   1.1400   12.810   1.1400   12.810   1.1400 0.000000 0.000000 
1 1 1   15    0    6 o   77.500   0.5613   77.500   0.5613   77.500   0.5613 0.000000 0.000000 
1 1 1   15    0    7 o   77.320   0.5623   77.320   0.5623   77.320   0.5623 0.000000 0.000000 
1 1 1   15    0    8 o   8.8120   1.7660   8.8120   1.7660   8.8120   1.7660 0.000000 0.000000 
1 1 1   15    0    9 o   20.070   0.7812   20.070   0.7812   20.070   0.7812 0.000000 0.000000 
1 1 1   15    0   10 o   81.290   0.5817   81.290   0.5817   81.290   0.5817 0.000000 0.000000 
1 1 1   15    0   11 o   50.150   0.4904   50.150   0.4904   50.150   0.4904 0.000000 0.000000 
1 1 1   15    0   12 o   73.410   0.5468   73.410   0.5468   73.410   0.5468 0.000000 0.000000 
1 1 1   15    0   13 o   26.740   0.6582   26.740   0.6582   26.740   0.6582 0.000000 0.000000 
1 1 1   15    0   14 o   92.980   0.6456   92.980   0.6456   92.980   0.6456 0.000000 0.000000 
1 1 1   15    0   15 o   83.560   0.5975   83.560   0.5975   83.560   0.5975 0.000000 0.000000 
1 1 1   15    0   16 o  162.300   1.0480  162.300   1.0480  162.300   1.0480 0.000000 0.000000 
1 1 1   15    0   17 o   48.670   0.5176   48.670   0.5176   48.670   0.5176 0.000000 0.000000 
1 1 1   15    0   18 o  229.600   1.4640  229.600   1.4640  229.600   1.4640 0.000000 0.000000 
1 1 1   15    0   19 o   3.2090   1.5790   3.2090   1.5790   3.2090   1.5790 0.000000 0.000000 
1 1 1   15    0   20 o   87.640   0.6236   87.640   0.6236   87.640   0.6236 0.000000 0.000000 
1 1 1   15    0   21 o  146.400   0.9530  146.400   0.9530  146.400   0.9530 0.000000 0.000000 
1 1 1   15    0   22 o   15.680   1.2590   15.680   1.2590   15.680   1.2590 0.000000 0.000000 
1 1 1   15    0   23 o   6.7510   2.4040   6.7510   2.4040   6.7510   2.4040 0.000000 0.000000 
1 1 1   15    0   24 f   33.150   0.6993   33.150   0.6993   33.150   0.6993 0.000000 0.000000 
1 1 1   15    0   25 o  182.200   1.1730  182.200   1.1730  182.200   1.1730 0.000000 0.000000 
1 1 1   15    0   26 o   91.180   0.6558   91.180   0.6558   91.180   0.6558 0.000000 0.000000 
1 1 1   15    0   27 o   42.120   0.7628   42.120   0.7628   42.120   0.7628 0.000000 0.000000 
1 1 1   15    0   28 o   99.600   0.7051   99.600   0.7051   99.600   0.7051 0.000000 0.000000 
1 1 1   15    0   29 o   79.620   0.7117   79.620   0.7117   79.620   0.7117 0.000000 0.000000 
1 1 1   15    0   30 o  118.400   0.8031  118.400   0.8031  118.400   0.8031 0.000000 0.000000 
1 1 1   15    0   31 o   48.590   0.6197   48.590   0.6197   48.590   0.6197 0.000000 0.000000 
1 1 1   15    0   32 o   58.210   0.5893   58.210   0.5893   58.210   0.5893 0.000000 0.000000 
1 1 1   15    0   33 o  148.700   0.9779  148.700   0.9779  148.700   0.9779 0.000000 0.000000 
1 1 1   15    0   34 o   15.960   1.4600   15.960   1.4600   15.960   1.4600 0.000000 0.000000 
1 1 1   15    0   35 o  105.000   0.7307  105.000   0.7307  105.000   0.7307 0.000000 0.000000 
1 1 1   15    0   36 o   33.020   0.6839   33.020   0.6839   33.020   0.6839 0.000000 0.000000 
1 1 1   15    0   37 o   36.760   0.6211   36.760   0.6211   36.760   0.6211 0.000000 0.000000 
1 1 1   15    0   38 f   87.480   0.7537   87.480   0.7537   87.480   0.7537 0.000000 0.000000 
1 1 1   15    0   39 o   39.140   0.6423   39.140   0.6423   39.140   0.6423 0.000000 0.000000 
1 1 1   15    0   40 o   18.910   1.1930   18.910   1.1930   18.910   1.1930 0.000000 0.000000 
1 1 1   15    0   41 o   72.900   0.5883   72.900   0.5883   72.900   0.5883 0.000000 0.000000 
1 1 1   15    0   42 o   54.020   0.5674   54.020   0.5674   54.020   0.5674 0.000000 0.000000 
1 1 1   15    0   43 o   79.730   0.6155   79.730   0.6155   79.730   0.6155 0.000000 0.000000 
1 1 1   15    0   44 o   21.640   0.9863   21.640   0.9863   21.640   0.9863 0.000000 0.000000 
1 1 1   15    0   45 o   21.790   1.0820   21.790   1.0820   21.790   1.0820 0.000000 0.000000 
1 1 1   15    0   46 o   34.310   0.7467   34.310   0.7467   34.310   0.7467 0.000000 0.000000 
1 1 1   15    0   47 o   27.210   1.1860   27.210   1.1860   27.210   1.1860 0.000000 0.000000 
1 1 1   15    0   48 o   5.3370   2.2880   5.3370   2.2880   5.3370   2.2880 0.000000 0.000000 
1 1 1   15    0   50 o   24.320   2.0090   24.320   2.0090   24.320   2.0090 0.000000 0.000000 
1 1 1   15    0   51 o   26.710   1.2070   26.710   1.2070   26.710   1.2070 0.000000 0.000000 
1 1 1   15    0   53 o   9.1730   2.9860   9.1730   2.9860   9.1730   2.9860 0.000000 0.000000 
1 1 1   15    0   54 f   9.9590   3.0020   9.9590   3.0020   9.9590   3.0020 0.000000 0.000000 
1 1 1   15    0   55 o   3.8080   1.8980   3.8080   1.8980   3.8080   1.8980 0.000000 0.000000 
1 1 1   15    0   56 o   17.870   1.7420   17.870   1.7420   17.870   1.7420 0.000000 0.000000 
1 1 1   15    0   57 o   24.310   0.9609   24.310   0.9609   24.310   0.9609 0.000000 0.000000 
1 1 1   15    0   58 o   14.380   1.4260   14.380   1.4260   14.380   1.4260 0.000000 0.000000 
1 1 1   15    0   59 o   15.460   1.3110   15.460   1.3110   15.460   1.3110 0.000000 0.000000 
1 1 1   15    0   60 o   8.4900   2.6860   8.4900   2.6860   8.4900   2.6860 0.000000 0.000000 
1 1 1   15    0   61 o   6.9580   2.5460   6.9580   2.5460   6.9580   2.5460 0.000000 0.000000 
1 1 1   15    0   62 o   4.7720   2.1330   4.7720   2.1330   4.7720   2.1330 0.000000 0.000000 
1 1 1   15    0   63 o   10.140   2.0190   10.140   2.0190   10.140   2.0190 0.000000 0.000000 
1 1 1   15    1    0 o  108.900   0.7269  108.900   0.7269  108.900   0.7269 0.000000 0.000000 
1 1 1   15    1    1 f   81.540   0.4109   81.630   0.5839   81.460   0.5784 0.1619000 0.8219000 
1 1 1   15    1    2 f   29.680   0.3958   29.400   0.5766   29.950   0.5423 -0.5495000 0.7916000 
1 1 1   15    1    3 o   95.390   0.4606   96.080   0.6564   94.700   0.6464 1.382000 0.9213000 
1 1 1   15    1    4 o  121.100   0.5638  119.600   0.7887  122.600   0.8059 -3.077000 1.128000 
1 1 1   15    1    5 o   78.280   0.3986   78.340   0.5639   78.210   0.5634 0.1315000 0.7971000 
1 1 1   15    1    6 o   41.880   0.3451   42.310   0.4835   41.450   0.4926 0.8645000 0.6902000 
1 1 1   15    1    7 o  114.500   0.5362  114.100   0.7559  114.900   0.7606 -0.8065000 1.072000 
1 1 1   15    1    8 o  103.800   0.4933  102.700   0.6923  104.900   0.7029 -2.158000 0.9866000 
1 1 1   15    1    9 o   5.3620   1.3900   6.1090   1.9960   4.6150   1.9340 1.494000 2.779000 
1 1 1   15    1   10 o   15.520   0.7161   16.330   0.9687   14.710   1.0550 1.624000 1.432000 
1 1 1   15    1   11 o   58.880   0.3511   58.940   0.4963   58.820   0.4968 0.1247000 0.7022000 
1 1 1   15    1   12 o  109.000   0.5159  109.200   0.7311  108.700   0.7281 0.4379000 1.032000 
1 1 1   15    1   13 o  124.000   0.5775  123.900   0.8160  124.000   0.8173 -0.1222000 1.155000 
1 1 1   15    1   14 o   6.9780   1.5010   6.4340   2.1650   7.5230   2.0790 -1.089000 3.002000 
1 1 1   15    1   15 o   58.040   0.3566   57.900   0.5054   58.170   0.5031 -0.2705000 0.7131000 
1 1 1   15    1   16 o   79.710   0.4093   79.130   0.5775   80.290   0.5802 -1.168000 0.8186000 
1 1 1   15    1   17 o   70.540   0.3865   70.620   0.5453   70.450   0.5480 0.1697000 0.7731000 
1 1 1   15    1   18 o  230.100   1.0370  229.100   1.4600  231.000   1.4730 -1.897000 2.074000 
1 1 1   15    1   19 o   29.920   0.4644   29.690   0.6467   30.140   0.6666 -0.4554000 0.9287000 
1 1 1   15    1   20 o  138.400   0.6397  138.600   0.9055  138.300   0.9039 0.2734000 1.279000 
1 1 1   15    1   21 o  155.700   0.7139  155.500   1.0090  155.800   1.0100 -0.2519000 1.428000 
1 1 1   15    1   22 o   44.040   0.3924   44.140   0.5467   43.930   0.5631 0.2101000 0.7848000 
1 1 1   15    1   23 f  108.200   0.5211  108.000   0.7363  108.500   0.7374 -0.4854000 1.042000 
1 1 1   15    1   24 o   25.080   0.6214   24.420   0.8915   25.730   0.8658 -1.311000 1.243000 
1 1 1   15    1   25 o  170.400   0.7783  169.800   1.0970  171.000   1.1050 -1.154000 1.557000 
1 1 1   15    1   26 o   81.420   0.4352   80.840   0.6110   82.010   0.6199 -1.163000 0.8704000 
1 1 1   15    1   27 o  109.000   0.5293  109.100   0.7483  108.800   0.7490 0.2918000 1.059000 
1 1 1   15    1   28 o   45.490   0.5356   46.530   0.6155   44.450   0.8766 2.080000 1.071000 
1 1 1   15    1   29 o  127.700   0.6037  127.500   0.8530  127.800   0.8545 -0.2444000 1.207000 
1 1 1   15    1   30 o   68.410   0.4165   68.350   0.5921   68.470   0.5858 -0.1176000 0.8329000 
1 1 1   15    1   31 o   73.790   0.4258   73.200   0.5997   74.390   0.6048 -1.181000 0.8517000 
1 1 1   15    1   32 o   46.990   0.4374   46.940   0.6206   47.040   0.6165 -0.1054000 0.8748000 
1 1 1   15    1   33 o   78.280   0.4374   77.610   0.6159   78.940   0.6211 -1.337000 0.8747000 
1 1 1   15    1   34 o   79.020   0.4161   79.080   0.6193   78.970   0.5560 0.1140000 0.8323000 
1 1 1   15    1   35 o   64.110   0.4239   63.360   0.6670   64.860   0.5233 -1.497000 0.8478000 
1 1 1   15    1   36 o   48.050   0.4261   48.510   0.6039   47.600   0.6012 0.9104000 0.8521000 
1 1 1   15    1   37 o   30.160   0.5606   29.330   0.8200   30.990   0.7646 -1.656000 1.121000 
1 1 1   15    1   38 o   54.360   0.4133   53.920   0.5815   54.800   0.5875 -0.8785000 0.8266000 
1 1 1   15    1   39 o   43.850   0.4230   44.860   0.5580   42.840   0.6360 2.028000 0.8461000 
1 1 1   15    1   40 o   31.650   0.5105   30.890   0.6898   32.410   0.7527 -1.520000 1.021000 
1 1 1   15    1   41 o   42.570   0.4349   42.550   0.6202   42.590   0.6098 -0.3436000E-01 0.8698000 
1 1 1   15    1   42 o   17.780   0.8747   18.300   1.2110   17.270   1.2630 1.031000 1.749000 
1 1 1   15    1   43 o   31.250   0.5210   32.090   0.7202   30.410   0.7531 1.674000 1.042000 
1 1 1   15    1   44 o   42.920   0.4485   43.040   0.6610   42.810   0.6063 0.2330000 0.8969000 
1 1 1   15    1   45 o   40.340   0.5465   39.940   0.9012   40.740   0.6183 -0.8057000 1.093000 
1 1 1   15    1   46 o   44.300   0.5387   43.680   0.8600   44.920   0.6489 -1.241000 1.077000 
1 1 1   15    1   47 o   38.440   0.5064   37.990   0.7379   38.900   0.6938 -0.9131000 1.013000 
1 1 1   15    1   48 o   21.280   0.7596   21.710   1.0710   20.850   1.0770 0.8628000 1.519000 
1 1 1   15    1   49 o   4.4370   1.5300   6.0320   2.7080   2.8420   1.4240 3.190000 3.060000 
1 1 1   15    1   50 o   17.560   1.8020   18.640   1.9010   16.480   3.0630 2.163000 3.604000 
1 1 1   15    1   51 o   15.160   2.5860  ?   ?    15.160   2.5860      ?      ? 
1 1 1   15    1   52 o   13.130   1.9570   13.280   2.4630   12.980   3.0410 0.2965000 3.914000 
1 1 1   15    1   53 o   8.3190   2.2080   8.4420   2.9400   8.1970   3.2940 0.2448000 4.415000 
1 1 1   15    1   54 o   24.410   0.9872   24.780   1.3860   24.040   1.4060 0.7395000 1.974000 
1 1 1   15    1   55 o   9.0100   1.5110   5.2120   2.4340   12.810   1.7930 -7.597000 3.023000 
1 1 1   15    1   56 o   13.700   1.5670   12.520   2.4530   14.890   1.9500 -2.370000 3.134000 
1 1 1   15    1   57 o   9.8180   1.6860   9.0880   2.6420   10.550   2.0960 -1.461000 3.372000 
1 1 1   15    1   58 o   13.730   1.0340   13.680   1.4620   13.790   1.4620 -0.1067000 2.067000 
1 1 1   15    1   59 o   5.7830   1.6840   5.8330   2.2710   5.7330   2.4870 0.9933000E-01 3.367000 
1 1 1   15    1   60 o   17.220   0.9472   16.400   1.1500   18.040   1.5060 -1.637000 1.894000 
1 1 1   15    1   61 o   7.7440   2.5990  ?   ?    7.7440   2.5990      ?      ? 
1 1 1   15    1   62 o   6.7780   1.7090   6.1750   2.3580   7.3800   2.4760 -1.205000 3.419000 
1 1 1   15    1   63 o   6.2460   1.6340   5.5800   2.2330   6.9120   2.3850 -1.332000 3.267000 
1 1 1   15    2    0 o   13.490   1.1030   13.490   1.1030   13.490   1.1030 0.000000 0.000000 
1 1 1   15    2    1 o   33.450   0.3737   33.620   0.5081   33.290   0.5481 0.3306000 0.7474000 
1 1 1   15    2    2 o   60.060   0.3493   61.050   0.4917   59.060   0.4964 1.989000 0.6987000 
1 1 1   15    2    3 o   28.330   0.4119   28.210   0.5740   28.460   0.5910 -0.2565000 0.8238000 
1 1 1   15    2    4 o   77.400   0.3983   76.780   0.5608   78.020   0.5657 -1.242000 0.7966000 
1 1 1   15    2    5 o  104.500   0.4974  103.900   0.6999  105.100   0.7069 -1.203000 0.9947000 
1 1 1   15    2    6 o   57.740   0.3450   58.210   0.4867   57.270   0.4890 0.9438000 0.6899000 
1 1 1   15    2    7 o   82.740   0.4160   82.750   0.5883   82.720   0.5884 0.2612000E-01 0.8321000 
1 1 1   15    2    8 o   46.860   0.3395   46.020   0.4780   47.700   0.4824 -1.674000 0.6791000 
1 1 1   15    2    9 o   72.320   0.3820   72.100   0.5399   72.550   0.5406 -0.4418000 0.7641000 
1 1 1   15    2   10 o  114.200   0.5365  114.500   0.7597  113.900   0.7578 0.5639000 1.073000 
1 1 1   15    2   11 f   67.690   0.3703   67.760   0.5248   67.630   0.5224 0.1268000 0.7405000 
1 1 1   15    2   12 o   89.840   0.4435   90.380   0.6290   89.290   0.6252 1.092000 0.8869000 
1 1 1   15    2   13 o  131.800   0.6102  132.000   0.8641  131.600   0.8618 0.4611000 1.220000 
1 1 1   15    2   14 o   55.320   0.3519   55.710   0.4959   54.940   0.4993 0.7751000 0.7037000 
1 1 1   15    2   15 o  136.800   0.6324  136.700   0.8936  136.900   0.8952 -0.1483000 1.265000 
1 1 1   15    2   16 o   20.710   0.5698   21.140   0.8102   20.280   0.8013 0.8554000 1.140000 
1 1 1   15    2   17 o   54.370   0.3544   55.420   0.4991   53.320   0.5033 2.096000 0.7088000 
1 1 1   15    2   18 o  197.900   0.8958  197.800   1.2660  198.000   1.2680 -0.2603000 1.792000 
1 1 1   15    2   19 o   42.390   0.3818   42.410   0.5394   42.380   0.5404 0.3028000E-01 0.7636000 
1 1 1   15    2   20 o  106.400   0.5093  106.900   0.7230  105.800   0.7176 1.025000 1.019000 
1 1 1   15    2   21 o   67.410   0.3880   67.200   0.5458   67.610   0.5516 -0.4091000 0.7759000 
1 1 1   15    2   22 o  164.200   0.7506  164.400   1.0630  164.000   1.0600 0.4317000 1.501000 
1 1 1   15    2   23 o   46.270   0.4032   46.010   0.5783   46.530   0.5621 -0.5161000 0.8064000 
1 1 1   15    2   24 o   68.180   0.4061   67.810   0.5778   68.550   0.5708 -0.7460000 0.8122000 
1 1 1   15    2   25 o   62.110   0.3976   62.660   0.5630   61.560   0.5615 1.105000 0.7952000 
1 1 1   15    2   26 o   22.490   0.7078   21.700   1.0180   23.270   0.9835 -1.571000 1.416000 
1 1 1   15    2   27 o   76.370   0.4283   76.930   0.6075   75.810   0.6039 1.126000 0.8566000 
1 1 1   15    2   28 o   52.730   0.4146   51.440   0.5844   54.010   0.5884 -2.573000 0.8293000 
1 1 1   15    2   29 o   88.520   0.4626   88.200   0.6529   88.830   0.6557 -0.6373000 0.9253000 
1 1 1   15    2   30 o   20.980   0.7928   20.330   1.1580   21.630   1.0830 -1.295000 1.586000 
1 1 1   15    2   31 o   34.800   0.4968   34.660   0.7413   34.950   0.6616 -0.2898000 0.9936000 
1 1 1   15    2   32 o   28.740   0.5736   29.070   0.8291   28.420   0.7930 0.6511000 1.147000 
1 1 1   15    2   33 o   68.600   0.4179   68.070   0.5897   69.120   0.5923 -1.044000 0.8358000 
1 1 1   15    2   34 o   30.640   0.5674   30.890   0.7976   30.390   0.8071 0.4954000 1.135000 
1 1 1   15    2   35 o   40.850   0.4645   40.900   0.6572   40.810   0.6566 0.8252000E-01 0.9290000 
1 1 1   15    2   36 o   12.880   1.4060   15.510   1.6420   10.250   2.2820 5.259000 2.811000 
1 1 1   15    2   37 o   71.870   0.4198   72.350   0.5988   71.380   0.5886 0.9721000 0.8397000 
1 1 1   15    2   38 o   32.780   0.5247   32.380   0.7503   33.190   0.7338 -0.8124000 1.049000 
1 1 1   15    2   39 o   87.910   0.4611   88.000   0.6550   87.820   0.6492 0.1845000 0.9222000 
1 1 1   15    2   40 o   85.650   0.4866   85.730   0.7350   85.560   0.6378 0.1711000 0.9732000 
1 1 1   15    2   41 o   27.770   0.5619   27.470   0.7673   28.080   0.8210 -0.6123000 1.124000 
1 1 1   15    2   42 f   47.530   0.4625   47.610   0.7082   47.450   0.5951 0.1554000 0.9250000 
1 1 1   15    2   43 o   31.560   0.7115   31.200   1.1420   31.920   0.8492 -0.7228000 1.423000 
1 1 1   15    2   44 o   10.450   1.7920   12.220   2.6970   8.6670   2.3600 3.558000 3.583000 
1 1 1   15    2   45 o   24.050   0.6820   23.450   1.0350   24.640   0.8880 -1.190000 1.364000 
1 1 1   15    2   46 o   33.710   0.5053   33.350   0.7342   34.060   0.6945 -0.7110000 1.011000 
1 1 1   15    2   47 f   28.660   0.5677   29.120   0.8147   28.200   0.7910 0.9171000 1.135000 
1 1 1   15    2   48 o   7.0560   2.5380  ?   ?    7.0560   2.5380      ?      ? 
1 1 1   15    2   49 f   33.840   0.7372   33.110   1.1640   34.560   0.9051 -1.458000 1.474000 
1 1 1   15    2   50 o   38.350   0.6514   38.230   1.0040   38.470   0.8296 -0.2381000 1.303000 
1 1 1   15    2   52 o   9.1260   2.1350   6.0330   2.6820   12.220   3.3240 -6.185000 4.271000 
1 1 1   15    2   53 o   11.820   2.2260   10.410   2.8410   13.230   3.4280 -2.817000 4.452000 
1 1 1   15    2   54 o   12.770   1.7440   11.680   2.7960   13.870   2.0850 -2.190000 3.488000 
1 1 1   15    2   56 o   20.100   1.0400   19.380   1.5830   20.820   1.3500 -1.433000 2.080000 
1 1 1   15    2   57 o   6.5510   1.8570   6.3370   2.5860   6.7640   2.6650 -0.4270000 3.713000 
1 1 1   15    2   58 o   7.3340   1.8730   7.8750   2.6400   6.7940   2.6580 1.080000 3.746000 
1 1 1   15    2   59 o   13.300   1.2840   13.380   1.5210   13.220   2.0690 0.1611000 2.568000 
1 1 1   15    2   60 o   18.060   1.0830   18.540   1.4340   17.590   1.6230 0.9497000 2.166000 
1 1 1   15    2   61 o   5.8230   1.5930   6.5680   2.2190   5.0790   2.2860 1.489000 3.186000 
1 1 1   15    2   62 o   9.4100   1.6070   10.020   2.0720   8.7960   2.4560 1.228000 3.214000 
1 1 1   15    2   63 o   6.4290   1.6710   6.4650   2.3170   6.3920   2.4080 0.7343000E-01 3.342000 
1 1 1   15    3    0 f  124.600   0.8193  124.600   0.8193  124.600   0.8193 0.000000 0.000000 
1 1 1   15    3    1 o   15.800   0.6874   14.940   1.0270   16.650   0.9143 -1.715000 1.375000 
1 1 1   15    3    2 o  115.500   0.5407  116.200   0.7692  114.700   0.7599 1.494000 1.081000 
1 1 1   15    3    3 o   65.670   0.3613   65.860   0.5120   65.470   0.5098 0.3936000 0.7226000 
1 1 1   15    3    4 o  113.200   0.5310  113.100   0.7507  113.200   0.7513 -0.1195000 1.062000 
1 1 1   15    3    5 o   66.490   0.3658   66.020   0.5140   66.960   0.5205 -0.9426000 0.7315000 
1 1 1   15    3    6 o  121.000   0.5634  120.500   0.7942  121.500   0.7994 -1.017000 1.127000 
1 1 1   15    3    7 o   49.530   0.3408   49.690   0.4850   49.370   0.4789 0.3121000 0.6816000 
1 1 1   15    3    8 o   49.060   0.3380   48.930   0.4771   49.190   0.4788 -0.2611000 0.6759000 
1 1 1   15    3    9 o   20.680   0.5386   19.810   0.7985   21.550   0.7231 -1.747000 1.077000 
1 1 1   15    3   10 o   95.880   0.4639   96.460   0.6601   95.310   0.6519 1.149000 0.9277000 
1 1 1   15    3   11 o   35.810   0.3737   36.030   0.5274   35.580   0.5297 0.4497000 0.7475000 
1 1 1   15    3   12 o  184.900   0.8380  184.600   1.1840  185.100   1.1870 -0.5198000 1.676000 
1 1 1   15    3   13 o   83.310   0.4210   83.420   0.5946   83.190   0.5961 0.2264000 0.8419000 
1 1 1   15    3   14 o   52.320   0.3530   52.070   0.5029   52.580   0.4955 -0.5140000 0.7060000 
1 1 1   15    3   15 o   95.290   0.4652   96.120   0.6623   94.450   0.6534 1.670000 0.9304000 
1 1 1   15    3   16 o   20.050   0.6171   19.650   0.9015   20.460   0.8429 -0.8075000 1.234000 
1 1 1   15    3   17 o   98.040   0.4758   98.260   0.6725   97.820   0.6732 0.4393000 0.9515000 
1 1 1   15    3   18 o  240.400   1.0830  240.400   1.5310  240.300   1.5310 0.1003000 2.165000 
1 1 1   15    3   19 f   53.520   0.3695   53.520   0.5261   53.520   0.5191 -0.9117000E-02 0.7391000 
1 1 1   15    3   20 o  110.100   0.5242  110.600   0.7439  109.500   0.7386 1.091000 1.048000 
1 1 1   15    3   21 o  122.300   0.5741  122.500   0.8132  122.000   0.8106 0.5218000 1.148000 
1 1 1   15    3   22 o  191.200   0.8676  191.400   1.2280  190.900   1.2260 0.4449000 1.735000 
1 1 1   15    3   23 o  106.500   0.5151  106.700   0.7299  106.400   0.7269 0.3094000 1.030000 
1 1 1   15    3   24 o   92.880   0.4686   93.120   0.6644   92.640   0.6609 0.4761000 0.9372000 
1 1 1   15    3   25 o   60.670   0.4002   60.250   0.5631   61.090   0.5687 -0.8368000 0.8003000 
1 1 1   15    3   26 o   93.780   0.4733   93.370   0.6682   94.180   0.6706 -0.8063000 0.9467000 
1 1 1   15    3   27 o   67.670   0.4166   67.060   0.5866   68.290   0.5916 -1.227000 0.8331000 
1 1 1   15    3   28 o   34.530   0.5231   33.660   0.7508   35.390   0.7287 -1.736000 1.046000 
1 1 1   15    3   29 o  114.500   0.5246  114.200   0.7799  114.900   0.7020 -0.7486000 1.049000 
1 1 1   15    3   30 o   33.680   0.5070   33.900   0.7484   33.460   0.6842 0.4357000 1.014000 
1 1 1   15    3   31 o   9.3640   1.7150   10.630   2.2460   8.0940   2.5930 2.540000 3.431000 
1 1 1   15    3   32 o   84.630   0.4524   84.850   0.6383   84.410   0.6412 0.4357000 0.9048000 
1 1 1   15    3   33 o  133.000   0.6267  133.400   0.8879  132.700   0.8846 0.6461000 1.253000 
1 1 1   15    3   34 o   45.330   0.4449   43.880   0.6311   46.780   0.6272 -2.895000 0.8897000 
1 1 1   15    3   35 o   60.470   0.4453   62.930   0.6754   58.020   0.5807 4.915000 0.8907000 
1 1 1   15    3   36 o   43.180   0.5215   42.470   0.7230   43.880   0.7516 -1.413000 1.043000 
1 1 1   15    3   37 o   74.800   0.4251   75.000   0.6020   74.590   0.6005 0.4086000 0.8503000 
1 1 1   15    3   38 o   40.240   0.4580   40.820   0.6497   39.660   0.6458 1.167000 0.9161000 
1 1 1   15    3   39 o   74.780   0.4278   75.070   0.6063   74.490   0.6038 0.5786000 0.8557000 
1 1 1   15    3   40 o  104.700   0.5602  105.000   0.8504  104.400   0.7296 0.5369000 1.120000 
1 1 1   15    3   41 o   60.260   0.5034   60.060   0.8293   60.450   0.5707 -0.3937000 1.007000 
1 1 1   15    3   42 o   30.690   0.7737  ?   ?    30.690   0.7737      ?      ? 
1 1 1   15    3   43 o   42.760   0.6552   43.550   0.9455   41.970   0.9074 1.576000 1.310000 
1 1 1   15    3   44 o   17.960   0.8359   17.600   1.1740   18.320   1.1900 -0.7119000 1.672000 
1 1 1   15    3   45 f   35.590   0.4918   35.040   0.7149   36.150   0.6755 -1.102000 0.9836000 
1 1 1   15    3   46 o   27.510   0.6640   27.690   1.0360   27.330   0.8307 0.3585000 1.328000 
1 1 1   15    3   47 o   41.250   0.4493   41.630   0.6479   40.870   0.6226 0.7646000 0.8986000 
1 1 1   15    3   48 o   48.170   0.4764   50.410   0.7525   45.930   0.5846 4.471000 0.9529000 
1 1 1   15    3   49 o   35.980   0.6596   35.200   1.1240   36.760   0.6914 -1.557000 1.319000 
1 1 1   15    3   50 f   26.220   0.8086   27.780   1.3140   24.660   0.9421 3.118000 1.617000 
1 1 1   15    3   51 o   5.0330   1.6530   4.8060   2.3260   5.2610   2.3480 -0.4555000 3.306000 
1 1 1   15    3   52 o   38.300   0.9182  ?   ?    38.300   0.9182      ?      ? 
1 1 1   15    3   53 o   8.6910   1.7640   7.1890   2.8450   10.190   2.0870 -3.005000 3.528000 
1 1 1   15    3   54 o   15.330   1.4410   17.000   1.8800   13.660   2.1830 3.337000 2.881000 
1 1 1   15    3   56 o   30.110   0.8613   28.470   1.1520   31.740   1.2810 -3.265000 1.723000 
1 1 1   15    3   57 o   9.2140   3.3030  ?   ?    9.2140   3.3030      ?      ? 
1 1 1   15    3   58 o   10.550   1.7990   11.290   2.3070   9.8170   2.7620 1.473000 3.599000 
1 1 1   15    3   59 o   21.740   0.9113   21.260   1.2430   22.230   1.3330 -0.9767000 1.823000 
1 1 1   15    3   60 o   17.650   1.0140   18.100   1.1520   17.210   1.6680 0.8923000 2.027000 
1 1 1   15    3   61 o   9.5480   1.6270   9.4760   1.9090   9.6200   2.6360 -0.1439000 3.255000 
1 1 1   15    3   62 o   8.1820   1.6410   7.0090   2.1550   9.3550   2.4740 -2.346000 3.281000 
1 1 1   15    3   63 o   8.6450   1.6200   8.9490   2.1270   8.3420   2.4430 0.6078000 3.239000 
1 1 1   15    4    0 o  101.500   0.6869  101.500   0.6869  101.500   0.6869 0.000000 0.000000 
1 1 1   15    4    1 o   27.880   0.4181   28.010   0.5744   27.740   0.6076 0.2679000 0.8361000 
1 1 1   15    4    2 o  182.400   0.8264  182.300   1.1690  182.400   1.1690 -0.9383000E-01 1.653000 
1 1 1   15    4    3 o   60.150   0.3504   60.650   0.4947   59.660   0.4965 0.9837000 0.7009000 
1 1 1   15    4    4 o   87.420   0.4326   87.230   0.6107   87.620   0.6128 -0.3949000 0.8652000 
1 1 1   15    4    5 o   45.940   0.3403   45.400   0.4864   46.490   0.4760 -1.089000 0.6805000 
1 1 1   15    4    6 o  198.200   0.8954  197.400   1.2610  199.000   1.2710 -1.682000 1.791000 
1 1 1   15    4    7 f   34.960   0.3630   35.220   0.5136   34.700   0.5132 0.5202000 0.7260000 
1 1 1   15    4    8 o   91.840   0.4475   91.440   0.6293   92.250   0.6363 -0.8137000 0.8949000 
1 1 1   15    4    9 o   34.590   0.3707   34.530   0.5358   34.640   0.5125 -0.1059000 0.7415000 
1 1 1   15    4   10 o   51.780   0.3467   52.250   0.4890   51.310   0.4915 0.9388000 0.6934000 
1 1 1   15    4   11 o   34.850   0.4128   33.800   0.5521   35.900   0.6139 -2.098000 0.8257000 
1 1 1   15    4   12 o  210.000   0.9478  210.300   1.3420  209.600   1.3380 0.6927000 1.896000 
1 1 1   15    4   13 o   71.390   0.3857   71.720   0.5468   71.070   0.5441 0.6434000 0.7713000 
1 1 1   15    4   14 o  184.700   0.8377  183.900   1.1800  185.400   1.1890 -1.415000 1.675000 
1 1 1   15    4   15 o   97.460   0.4737   98.030   0.6743   96.900   0.6654 1.137000 0.9474000 
1 1 1   15    4   16 o   71.610   0.3888   71.590   0.5486   71.620   0.5512 -0.3602000E-01 0.7777000 
1 1 1   15    4   17 o   92.580   0.4561   92.710   0.6450   92.450   0.6451 0.2609000 0.9122000 
1 1 1   15    4   18 o  228.400   1.0300  227.900   1.4530  229.000   1.4600 -1.086000 2.060000 
1 1 1   15    4   19 o  115.100   0.5447  116.100   0.7760  114.100   0.7647 1.992000 1.089000 
1 1 1   15    4   20 o  196.700   0.8910  196.900   1.2610  196.600   1.2590 0.3245000 1.782000 
1 1 1   15    4   21 o   80.660   0.4238   81.330   0.6011   80.000   0.5976 1.335000 0.8476000 
1 1 1   15    4   22 o  217.800   0.9842  217.500   1.3890  218.200   1.3950 -0.7427000 1.968000 
1 1 1   15    4   23 o  107.000   0.5183  107.800   0.7370  106.300   0.7290 1.499000 1.037000 
1 1 1   15    4   24 o   61.780   0.3974   62.370   0.5609   61.190   0.5630 1.185000 0.7947000 
1 1 1   15    4   25 o  167.400   0.7659  166.600   1.0780  168.300   1.0890 -1.697000 1.532000 
1 1 1   15    4   26 o   93.530   0.4490   93.690   0.6676   93.370   0.6004 0.3187000 0.8979000 
1 1 1   15    4   27 f   51.330   0.4008   51.040   0.5985   51.630   0.5333 -0.5850000 0.8017000 
1 1 1   15    4   28 o  116.600   0.5611  116.200   0.7909  117.100   0.7961 -0.8655000 1.122000 
1 1 1   15    4   29 o   84.260   0.4532   83.870   0.6371   84.650   0.6447 -0.7789000 0.9064000 
1 1 1   15    4   30 o   22.770   0.7331   23.010   1.0180   22.540   1.0550 0.4697000 1.466000 
1 1 1   15    4   31 o   37.900   0.4918   37.520   0.6919   38.290   0.6991 -0.7659000 0.9836000 
1 1 1   15    4   32 o   45.030   0.4462   45.160   0.6298   44.900   0.6322 0.2556000 0.8923000 
1 1 1   15    4   33 o  123.700   0.5897  123.900   0.8374  123.400   0.8306 0.5783000 1.179000 
1 1 1   15    4   34 o   25.350   0.6603   24.590   0.9650   26.120   0.9014 -1.529000 1.321000 
1 1 1   15    4   35 o   39.160   0.5004   39.610   0.7386   38.720   0.6755 0.8905000 1.001000 
1 1 1   15    4   36 o   37.990   0.5505   37.420   0.7826   38.570   0.7743 -1.146000 1.101000 
1 1 1   15    4   37 o   41.050   0.5213   41.740   0.8255   40.350   0.6370 1.392000 1.043000 
1 1 1   15    4   38 o   12.490   1.5250   12.140   2.4560   12.850   1.8080 -0.7098000 3.050000 
1 1 1   15    4   39 o   27.280   0.7934   27.400   1.3300   27.150   0.8652 0.2514000 1.587000 
1 1 1   15    4   40 o   46.880   0.5362   47.060   0.8806   46.710   0.6120 0.3472000 1.072000 
1 1 1   15    4   41 o   58.930   0.4544   57.830   0.7000   60.030   0.5795 -2.200000 0.9087000 
1 1 1   15    4   42 o   7.8230   1.7170   9.3860   2.3970   6.2600   2.4600 3.127000 3.435000 
1 1 1   15    4   43 o   16.570   0.9914   16.120   1.4660   17.010   1.3350 -0.8881000 1.983000 
1 1 1   15    4   44 o   38.640   0.4433   39.450   0.5961   37.830   0.6564 1.619000 0.8866000 
1 1 1   15    4   45 o   38.360   0.4470   38.320   0.6111   38.400   0.6525 -0.7891000E-01 0.8940000 
1 1 1   15    4   46 o   34.030   0.5150   33.560   0.7570   34.500   0.6984 -0.9330000 1.030000 
1 1 1   15    4   47 o   40.920   0.4576   41.060   0.6578   40.780   0.6364 0.2825000 0.9152000 
1 1 1   15    4   48 o   28.310   0.7863   25.100   1.0090   31.530   1.2060 -6.438000 1.573000 
1 1 1   15    4   49 o   18.630   0.9311   17.260   1.5210   20.000   1.0740 -2.744000 1.862000 
1 1 1   15    4   50 o   5.4480   1.7320   5.7480   2.6220   5.1470   2.2630 0.6012000 3.464000 
1 1 1   15    4   51 o   27.820   0.7484   27.920   1.3030   27.710   0.7363 0.2160000 1.497000 
1 1 1   15    4   52 o   21.810   1.3920  ?   ?    21.810   1.3920      ?      ? 
1 1 1   15    4   53 o   13.730   1.4160   14.570   2.2050   12.880   1.7770 1.688000 2.832000 
1 1 1   15    4   54 o   27.710   0.7923   25.080   1.3120   30.350   0.8883 -5.270000 1.585000 
1 1 1   15    4   55 o   3.8580   1.3550   4.4340   2.1520   3.2810   1.6460 1.153000 2.709000 
1 1 1   15    4   56 o   25.960   0.9732   23.810   1.3180   28.100   1.4330 -4.289000 1.946000 
1 1 1   15    4   57 o   5.6290   1.8510   4.4790   2.1540   6.7790   3.0110 -2.300000 3.703000 
1 1 1   15    4   58 o   5.7990   1.7730   6.7670   2.6280   4.8300   2.3800 1.937000 3.545000 
1 1 1   15    4   59 o   12.580   1.5880   12.890   2.1140   12.280   2.3700 0.6119000 3.176000 
1 1 1   15    4   60 o   5.5710   1.7490   4.7690   2.2200   6.3730   2.7030 -1.604000 3.498000 
1 1 1   15    4   61 o   11.890   1.9050   11.890   1.9050  ?   ?       ?      ? 
1 1 1   15    4   62 o   11.970   1.2640   10.580   1.6430   13.370   1.9220 -2.788000 2.529000 
1 1 1   15    4   63 o   14.500   0.9809   12.440   1.3160   16.550   1.4550 -4.111000 1.962000 
1 1 1   15    5    0 o  103.300   0.6969  103.300   0.6969  103.300   0.6969 0.000000 0.000000 
1 1 1   15    5    1 o   68.570   0.3700   69.120   0.5288   68.030   0.5177 1.093000 0.7400000 
1 1 1   15    5    2 o   86.410   0.4299   85.230   0.6020   87.590   0.6138 -2.359000 0.8597000 
1 1 1   15    5    3 o  194.300   0.8787  194.200   1.2420  194.400   1.2430 -0.1974000 1.757000 
1 1 1   15    5    4 o  111.200   0.5246  110.700   0.7382  111.700   0.7455 -1.019000 1.049000 
1 1 1   15    5    5 o   66.410   0.3654   66.020   0.5147   66.800   0.5189 -0.7742000 0.7308000 
1 1 1   15    5    6 o  213.500   0.9628  212.400   1.3550  214.700   1.3680 -2.277000 1.926000 
1 1 1   15    5    7 o   89.430   0.4389   89.260   0.6178   89.600   0.6236 -0.3449000 0.8778000 
1 1 1   15    5    8 o   85.800   0.4278   86.290   0.6070   85.300   0.6031 0.9901000 0.8557000 
1 1 1   15    5    9 o  109.300   0.5177  109.400   0.7326  109.200   0.7316 0.1396000 1.035000 
1 1 1   15    5   10 o   28.600   0.4247   28.570   0.5996   28.630   0.6016 -0.5988000E-01 0.8494000 
1 1 1   15    5   11 o   44.770   0.3530   45.200   0.4979   44.340   0.5004 0.8655000 0.7059000 
1 1 1   15    5   12 o  176.500   0.8021  175.900   1.1310  177.100   1.1380 -1.119000 1.604000 
1 1 1   15    5   13 o   72.300   0.3878   73.070   0.5533   71.530   0.5435 1.536000 0.7756000 
1 1 1   15    5   14 o  193.900   0.8781  193.700   1.2400  194.200   1.2430 -0.5649000 1.756000 
1 1 1   15    5   15 o   54.520   0.3561   53.880   0.5016   55.170   0.5055 -1.288000 0.7121000 
1 1 1   15    5   16 o   79.380   0.4110   79.300   0.5783   79.460   0.5841 -0.1666000 0.8219000 
1 1 1   15    5   17 o  166.800   0.7608  167.200   1.0780  166.500   1.0740 0.6954000 1.522000 
1 1 1   15    5   18 o   95.370   0.4671   96.000   0.6622   94.740   0.6589 1.261000 0.9342000 
1 1 1   15    5   19 o   70.630   0.3912   71.520   0.5547   69.750   0.5517 1.767000 0.7824000 
1 1 1   15    5   20 o  151.600   0.6969  151.900   0.9873  151.300   0.9838 0.6073000 1.394000 
1 1 1   15    5   21 o  159.200   0.7294  159.000   1.0310  159.400   1.0330 -0.3296000 1.459000 
1 1 1   15    5   22 f  115.500   0.5223  116.600   0.7839  114.500   0.6903 2.039000 1.045000 
1 1 1   15    5   23 o  122.600   0.5491  123.000   0.8201  122.300   0.7305 0.6795000 1.098000 
1 1 1   15    5   24 o   79.330   0.4077   78.240   0.6048   80.420   0.5469 -2.182000 0.8154000 
1 1 1   15    5   25 o  272.300   1.2260  269.900   1.7180  274.800   1.7480 -4.924000 2.451000 
1 1 1   15    5   26 o   75.860   0.4591   76.660   0.6051   75.050   0.6907 1.614000 0.9182000 
1 1 1   15    5   27 o  100.400   0.5004  100.600   0.7089  100.200   0.7065 0.4614000 1.001000 
1 1 1   15    5   28 o   96.280   0.4876   96.090   0.6881   96.470   0.6910 -0.3773000 0.9752000 
1 1 1   15    5   29 o   41.750   0.5026   38.950   0.7737   44.560   0.6417 -5.613000 1.005000 
1 1 1   15    5   30 o   13.220   1.3060   12.810   1.9010   13.640   1.7910 -0.8338000 2.612000 
1 1 1   15    5   31 o  109.100   0.5334  108.800   0.7511  109.400   0.7575 -0.6326000 1.067000 
1 1 1   15    5   32 o   68.990   0.4215   68.960   0.5933   69.010   0.5990 -0.5392000E-01 0.8431000 
1 1 1   15    5   33 o   43.060   0.5126   43.280   0.7938   42.840   0.6488 0.4448000 1.025000 
1 1 1   15    5   34 o   31.490   0.6408   31.470   1.0070   31.510   0.7934 -0.4280000E-01 1.282000 
1 1 1   15    5   35 o   42.640   0.5212   42.600   0.8181   42.680   0.6462 -0.8023000E-01 1.042000 
1 1 1   15    5   36 o   22.770   0.8329   22.830   1.3050   22.710   1.0350 0.1193000 1.666000 
1 1 1   15    5   37 o   41.960   0.4663   41.880   0.6855   42.030   0.6325 -0.1434000 0.9327000 
1 1 1   15    5   38 o   37.010   0.5555   37.410   0.8683   36.620   0.6930 0.7937000 1.111000 
1 1 1   15    5   39 o   29.050   0.6889   28.820   1.1030   29.290   0.8260 -0.4676000 1.378000 
1 1 1   15    5   40 f   26.790   0.7116   27.830   1.0850   25.750   0.9207 2.079000 1.423000 
1 1 1   15    5   41 o   43.370   0.4511   44.020   0.6418   42.720   0.6340 1.303000 0.9022000 
1 1 1   15    5   42 o   46.310   0.4429   46.830   0.6341   45.790   0.6185 1.049000 0.8858000 
1 1 1   15    5   43 o   20.140   0.8147   21.450   1.1030   18.840   1.1990 2.610000 1.629000 
1 1 1   15    5   44 o   38.970   0.4709   38.830   0.6803   39.110   0.6513 -0.2744000 0.9418000 
1 1 1   15    5   45 o   41.340   0.4600   41.060   0.6574   41.610   0.6435 -0.5577000 0.9199000 
1 1 1   15    5   46 o   29.400   0.5734   28.500   0.8211   30.310   0.8004 -1.802000 1.147000 
1 1 1   15    5   47 o   47.190   0.4106   47.180   0.5515   47.200   0.6086 -0.1674000E-01 0.8213000 
1 1 1   15    5   48 o   41.330   0.4840   42.120   0.6457   40.540   0.7213 1.583000 0.9681000 
1 1 1   15    5   49 o   19.720   0.8619   20.220   1.3490   19.220   1.0730 0.9993000 1.724000 
1 1 1   15    5   50 o   4.7810   1.5900   5.2930   2.4980   4.2690   1.9660 1.024000 3.179000 
1 1 1   15    5   51 o   15.810   1.2910  ?   ?    15.810   1.2910      ?      ? 
1 1 1   15    5   52 o   5.0220   1.6210   4.8390   2.3340   5.2050   2.2490 -0.3660000 3.241000 
1 1 1   15    5   53 o   29.270   0.7442   29.060   1.1480   29.490   0.9474 -0.4313000 1.488000 
1 1 1   15    5   54 o   5.2870   2.3740  ?   ?    5.2870   2.3740      ?      ? 
1 1 1   15    5   55 o   20.880   1.0010   18.820   1.6350   22.940   1.1570 -4.120000 2.003000 
1 1 1   15    5   56 o   15.080   1.2670   14.520   2.0080   15.650   1.5470 -1.132000 2.535000 
1 1 1   15    5   57 o   18.840   2.2770  ?   ?    18.840   2.2770      ?      ? 
1 1 1   15    5   58 o   16.310   1.5210   13.410   2.0400   19.210   2.2560 -5.804000 3.042000 
1 1 1   15    5   59 o   11.420   1.9940   10.040   2.6010   12.790   3.0220 -2.747000 3.988000 
1 1 1   15    5   60 o   8.0220   2.1300   6.8870   2.6870   9.1580   3.3070 -2.271000 4.260000 
1 1 1   15    5   61 o   8.9620   1.8820   7.6820   2.5810   10.240   2.7380 -2.560000 3.763000 
1 1 1   15    5   62 o   10.540   1.6700   10.020   2.2840   11.050   2.4370 -1.029000 3.341000 
1 1 1   15    6    0 o   51.120   0.4761   51.120   0.4761   51.120   0.4761 0.000000 0.000000 
1 1 1   15    6    1 o   75.810   0.3945   75.900   0.5566   75.720   0.5591 0.1797000 0.7889000 
1 1 1   15    6    2 o  131.300   0.6081  130.000   0.8516  132.600   0.8682 -2.565000 1.216000 
1 1 1   15    6    3 o   62.200   0.3853   62.850   0.5842   61.550   0.5027 1.304000 0.7707000 
1 1 1   15    6    4 o  119.800   0.5603  119.100   0.7885  120.400   0.7964 -1.245000 1.121000 
1 1 1   15    6    5 o  117.700   0.5522  117.800   0.7820  117.600   0.7799 0.2098000 1.104000 
1 1 1   15    6    6 o  210.700   0.9502  210.600   1.3440  210.800   1.3440 -0.1856000 1.900000 
1 1 1   15    6    7 o   53.670   0.3452   53.330   0.4933   54.000   0.4829 -0.6665000 0.6903000 
1 1 1   15    6    8 o  185.700   0.8412  186.000   1.1920  185.300   1.1870 0.6536000 1.682000 
1 1 1   15    6    9 o  196.500   0.8885  196.700   1.2580  196.300   1.2550 0.4043000 1.777000 
1 1 1   15    6   10 o  195.400   0.8841  195.500   1.2510  195.300   1.2500 0.1685000 1.768000 
1 1 1   15    6   11 o  168.200   0.7661  168.500   1.0850  167.900   1.0820 0.5914000 1.532000 
1 1 1   15    6   12 o   75.660   0.3978   75.840   0.5651   75.480   0.5601 0.3626000 0.7957000 
1 1 1   15    6   13 o  117.000   0.5501  117.200   0.7789  116.800   0.7769 0.3184000 1.100000 
1 1 1   15    6   14 o  165.500   0.7548  165.200   1.0660  165.800   1.0690 -0.6122000 1.510000 
1 1 1   15    6   15 o  158.000   0.7230  158.500   1.0260  157.500   1.0190 1.078000 1.446000 
1 1 1   15    6   16 o   86.980   0.4371   87.100   0.6176   86.860   0.6187 0.2337000 0.8742000 
1 1 1   15    6   17 o  171.300   0.7801  171.700   1.1060  170.800   1.1000 0.9469000 1.560000 
1 1 1   15    6   18 o  102.400   0.4691  102.500   0.6993  102.400   0.6256 0.1185000 0.9383000 
1 1 1   15    6   19 o   36.950   0.3866   37.190   0.5766   36.710   0.5152 0.4753000 0.7733000 
1 1 1   15    6   20 o   57.200   0.3569   57.340   0.5335   57.060   0.4744 0.2817000 0.7139000 
1 1 1   15    6   21 o  247.100   1.1120  246.500   1.5700  247.600   1.5770 -1.075000 2.225000 
1 1 1   15    6   22 o   68.910   0.4065   68.310   0.5676   69.500   0.5820 -1.195000 0.8130000 
1 1 1   15    6   23 o  115.200   0.5510  115.400   0.7810  114.900   0.7776 0.5224000 1.102000 
1 1 1   15    6   24 o   78.030   0.4291   77.520   0.6090   78.540   0.6047 -1.025000 0.8582000 
1 1 1   15    6   25 o  144.700   0.6708  143.900   0.9433  145.600   0.9539 -1.734000 1.342000 
1 1 1   15    6   26 o   46.860   0.4306   46.090   0.6031   47.640   0.6148 -1.559000 0.8613000 
1 1 1   15    6   27 o   66.910   0.4867   66.450   0.6896   67.370   0.6870 -0.9221000 0.9734000 
1 1 1   15    6   28 o   39.970   0.5112   38.740   0.6662   41.200   0.7754 -2.466000 1.022000 
1 1 1   15    6   29 o   50.140   0.4764   50.740   0.7277   49.530   0.6151 1.212000 0.9528000 
1 1 1   15    6   30 o  107.300   0.5707  106.800   0.8640  107.700   0.7460 -0.8468000 1.141000 
1 1 1   15    6   31 f   55.080   0.4633   54.820   0.7100   55.350   0.5953 -0.5251000 0.9265000 
1 1 1   15    6   32 o   48.250   0.4851   47.630   0.7509   48.870   0.6144 -1.235000 0.9702000 
1 1 1   15    6   33 o   30.570   0.6050   30.250   0.9067   30.900   0.8013 -0.6472000 1.210000 
1 1 1   15    6   34 o   40.850   0.5234   40.880   0.8179   40.810   0.6535 0.6421000E-01 1.047000 
1 1 1   15    6   35 o   13.600   1.7490   10.090   3.1140   17.110   1.5920 -7.017000 3.497000 
1 1 1   15    6   36 o   41.950   0.5225   41.590   0.8272   42.310   0.6385 -0.7274000 1.045000 
1 1 1   15    6   37 o   15.500   1.3500   12.650   2.4000   18.340   1.2360 -5.689000 2.700000 
1 1 1   15    6   38 o   64.180   0.4622   63.680   0.7127   64.670   0.5886 -0.9909000 0.9243000 
1 1 1   15    6   39 o   70.900   0.4257   71.340   0.6073   70.450   0.5968 0.8951000 0.8515000 
1 1 1   15    6   40 o   18.520   0.9137   19.470   1.2310   17.570   1.3510 1.894000 1.827000 
1 1 1   15    6   41 o   23.860   0.7070   24.500   0.9924   23.220   1.0070 1.283000 1.414000 
1 1 1   15    6   42 o   33.730   0.5379   35.200   0.7331   32.260   0.7873 2.938000 1.076000 
1 1 1   15    6   43 o   23.600   0.7360   24.820   1.0030   22.380   1.0780 2.446000 1.472000 
1 1 1   15    6   44 o   47.500   0.4349   47.400   0.6164   47.610   0.6137 -0.2129000 0.8699000 
1 1 1   15    6   45 o   12.650   1.3580   12.100   2.0450   13.200   1.7890 -1.093000 2.717000 
1 1 1   15    6   46 o   11.030   1.5630   8.6500   2.5520   13.410   1.8060 -4.763000 3.127000 
1 1 1   15    6   47 o   37.590   0.4707   37.710   0.7046   37.470   0.6241 0.2476000 0.9413000 
1 1 1   15    6   48 o   26.890   0.5874   25.810   0.8335   27.980   0.8279 -2.171000 1.175000 
1 1 1   15    6   49 o   24.150   0.7039   22.630   1.0570   25.670   0.9305 -3.040000 1.408000 
1 1 1   15    6   50 f   7.3370   1.5860   8.1080   2.1400   6.5660   2.3410 1.542000 3.172000 
1 1 1   15    6   51 o   24.270   0.9915   25.450   1.4600   23.090   1.3420 2.363000 1.983000 
1 1 1   15    6   52 o   12.370   1.7270   13.590   2.6860   11.140   2.1710 2.451000 3.454000 
1 1 1   15    6   53 o   19.930   1.0890   19.660   1.6670   20.200   1.4010 -0.5418000 2.177000 
1 1 1   15    6   54 o   26.290   1.1550  ?   ?    26.290   1.1550      ?      ? 
1 1 1   15    6   55 o   24.560   0.8575   25.090   1.2870   24.030   1.1340 1.062000 1.715000 
1 1 1   15    6   56 o   5.4450   1.7120   5.4760   2.4550   5.4140   2.3870 0.6227000E-01 3.424000 
1 1 1   15    6   57 o   7.2080   2.6090  ?   ?    7.2080   2.6090      ?      ? 
1 1 1   15    6   58 o   12.600   1.4630   12.610   2.2530   12.590   1.8680 0.1813000E-01 2.926000 
1 1 1   15    6   59 f   8.8180   1.9380   5.1700   2.3530   12.470   3.0810 -7.297000 3.876000 
1 1 1   15    6   60 o   5.4960   1.8000   4.2010   2.0500   6.7920   2.9590 -2.591000 3.600000 
1 1 1   15    6   61 o   7.8010   2.0870   6.6430   2.5860   8.9590   3.2750 -2.317000 4.173000 
1 1 1   15    6   62 o   7.9400   2.0220   6.2130   2.4830   9.6670   3.1910 -3.454000 4.043000 
1 1 1   15    7    0 o   19.140   0.8074   19.140   0.8074   19.140   0.8074 0.000000 0.000000 
1 1 1   15    7    1 o   70.870   0.4122   71.960   0.5446   69.770   0.6189 2.186000 0.8244000 
1 1 1   15    7    2 o  114.300   0.5383  114.000   0.7594  114.600   0.7633 -0.5799000 1.077000 
1 1 1   15    7    3 o   52.420   0.3486   52.530   0.4991   52.320   0.4868 0.2089000 0.6972000 
1 1 1   15    7    4 o  117.300   0.5507  116.600   0.7756  117.900   0.7820 -1.314000 1.101000 
1 1 1   15    7    5 o   24.380   0.4778   23.230   0.6983   25.520   0.6523 -2.295000 0.9556000 
1 1 1   15    7    6 o  153.700   0.7610  153.000   0.9906  154.400   1.1550 -1.434000 1.522000 
1 1 1   15    7    7 f   75.900   0.3990   75.750   0.5657   76.050   0.5628 -0.2925000 0.7980000 
1 1 1   15    7    8 o   81.320   0.5096   80.540   0.5848   82.110   0.8347 -1.566000 1.019000 
1 1 1   15    7    9 o   41.980   0.3864   42.390   0.5096   41.580   0.5809 0.8137000 0.7728000 
1 1 1   15    7   10 f   66.240   0.3737   65.870   0.5267   66.600   0.5304 -0.7287000 0.7475000 
1 1 1   15    7   11 o   52.860   0.3519   52.830   0.4925   52.880   0.5028 -0.4813000E-01 0.7039000 
1 1 1   15    7   12 o   80.250   0.4146   79.860   0.5830   80.640   0.5896 -0.7771000 0.8292000 
1 1 1   15    7   13 o  154.200   0.7068  154.400   1.0010  154.000   0.9983 0.3641000 1.414000 
1 1 1   15    7   14 o   52.490   0.3956   51.000   0.5052   53.980   0.6089 -2.985000 0.7912000 
1 1 1   15    7   15 f   31.340   0.4111   32.410   0.5944   30.280   0.5680 2.136000 0.8222000 
1 1 1   15    7   16 o  240.400   1.0830  240.400   1.5310  240.500   1.5310 -0.2605000E-01 2.165000 
1 1 1   15    7   17 o   55.910   0.3707   56.110   0.5201   55.710   0.5285 0.3944000 0.7415000 
1 1 1   15    7   18 f   55.840   0.3731   56.410   0.5214   55.270   0.5338 1.137000 0.7461000 
1 1 1   15    7   19 o   78.720   0.4498   78.360   0.6767   79.080   0.5927 -0.7189000 0.8995000 
1 1 1   15    7   20 o   50.990   0.3803   50.860   0.5391   51.120   0.5367 -0.2643000 0.7607000 
1 1 1   15    7   21 o  110.100   0.5282  110.300   0.7469  110.000   0.7471 0.3126000 1.056000 
1 1 1   15    7   22 o  130.400   0.6107  129.900   0.8590  131.000   0.8683 -1.082000 1.221000 
1 1 1   15    7   23 o   34.280   0.5087   33.870   0.7255   34.690   0.7134 -0.8190000 1.017000 
1 1 1   15    7   24 o   49.640   0.4642   49.300   0.7231   49.990   0.5822 -0.6920000 0.9283000 
1 1 1   15    7   25 o  127.800   0.6513  127.500   0.9833  128.100   0.8542 -0.6515000 1.303000 
1 1 1   15    7   26 o   82.280   0.4825   81.740   0.7288   82.810   0.6326 -1.069000 0.9650000 
1 1 1   15    7   27 o   23.560   0.8336   22.450   1.3260   24.670   1.0110 -2.221000 1.667000 
1 1 1   15    7   28 f   43.270   0.5057   43.840   0.7658   42.700   0.6608 1.147000 1.011000 
1 1 1   15    7   29 o   98.870   0.5405   98.530   0.8189   99.210   0.7055 -0.6766000 1.081000 
1 1 1   15    7   30 o   74.030   0.4359   73.720   0.6250   74.340   0.6079 -0.6207000 0.8719000 
1 1 1   15    7   31 o   64.780   0.4268   63.920   0.6150   65.630   0.5920 -1.712000 0.8536000 
1 1 1   15    7   32 o   29.670   0.6329   29.620   0.9269   29.720   0.8622 -0.1024000 1.266000 
1 1 1   15    7   33 o   59.190   0.4626   59.030   0.7123   59.350   0.5906 -0.3262000 0.9253000 
1 1 1   15    7   34 o   69.550   0.4660   69.030   0.7160   70.060   0.5966 -1.032000 0.9319000 
1 1 1   15    7   35 o   22.950   1.0030   22.380   1.6080   23.530   1.2000 -1.154000 2.006000 
1 1 1   15    7   36 o   52.340   0.4704   52.790   0.7296   51.880   0.5939 0.9104000 0.9408000 
1 1 1   15    7   37 f   16.050   1.0550   16.110   1.5270   15.990   1.4570 0.1152000 2.111000 
1 1 1   15    7   38 o   56.010   0.4231   56.070   0.6072   55.940   0.5895 0.1294000 0.8463000 
1 1 1   15    7   39 o   36.770   0.5515   36.860   0.7492   36.680   0.8094 0.1794000 1.103000 
1 1 1   15    7   40 f   22.450   0.7586   23.490   1.0640   21.420   1.0820 2.071000 1.517000 
1 1 1   15    7   41 o   67.950   0.4253   67.950   0.6056   67.950   0.5974 -0.5219000E-02 0.8507000 
1 1 1   15    7   42 o   47.010   0.4956   46.840   0.6430   47.180   0.7543 -0.3415000 0.9912000 
1 1 1   15    7   43 o   24.890   0.7152   24.020   1.0580   25.770   0.9628 -1.749000 1.430000 
1 1 1   15    7   44 o   67.250   0.4250   67.430   0.6027   67.070   0.5995 0.3568000 0.8501000 
1 1 1   15    7   45 o   38.560   0.4989   38.500   0.7079   38.620   0.7031 -0.1269000 0.9977000 
1 1 1   15    7   46 o   10.820   1.5450   11.900   2.1150   9.7350   2.2530 2.168000 3.090000 
1 1 1   15    7   47 o   17.700   0.9349   19.200   1.2850   16.190   1.3590 3.011000 1.870000 
1 1 1   15    7   48 o   27.450   0.6077   26.800   0.9323   28.100   0.7797 -1.302000 1.215000 
1 1 1   15    7   49 o   27.850   0.6717   28.140   0.8833   27.570   1.0120 0.5705000 1.343000 
1 1 1   15    7   50 o   9.2720   1.5810   9.8760   2.0540   8.6680   2.4030 1.208000 3.161000 
1 1 1   15    7   51 o   36.780   0.6319   35.620   1.0220   37.950   0.7429 -2.329000 1.264000 
1 1 1   15    7   52 o   39.220   0.5899   38.850   0.9913   39.590   0.6398 -0.7425000 1.180000 
1 1 1   15    7   53 o   18.420   1.0650   20.230   1.6230   16.620   1.3800 3.613000 2.130000 
1 1 1   15    7   54 o   17.160   1.3310   18.860   1.7980   15.460   1.9620 3.394000 2.662000 
1 1 1   15    7   55 o   18.480   1.2090   20.670   1.6310   16.300   1.7860 4.365000 2.419000 
1 1 1   15    7   56 o   13.440   1.6320   10.440   2.8390   16.450   1.6100 -6.005000 3.264000 
1 1 1   15    7   57 o   7.7240   1.9480   7.3050   2.7690   8.1440   2.7420 -0.8386000 3.896000 
1 1 1   15    7   58 o   6.1840   1.7940   5.3660   2.4270   7.0020   2.6420 -1.637000 3.587000 
1 1 1   15    7   59 o   15.860   1.5060  ?   ?    15.860   1.5060      ?      ? 
1 1 1   15    7   60 o   7.0230   2.0420   5.2610   2.4000   8.7850   3.3050 -3.525000 4.085000 
1 1 1   15    7   61 o   5.3820   1.7620   4.5240   2.1410   6.2390   2.8000 -1.715000 3.525000 
1 1 1   15    7   62 o   8.9940   2.0250   9.4790   2.5020   8.5080   3.1840 0.9708000 4.049000 
1 1 1   15    8    0 o   58.980   0.5705   58.980   0.5705   58.980   0.5705 0.000000 0.000000 
1 1 1   15    8    1 f   49.020   0.3483   49.500   0.4913   48.530   0.4939 0.9716000 0.6967000 
1 1 1   15    8    2 o   67.990   0.3742   67.350   0.5241   68.640   0.5342 -1.290000 0.7484000 
1 1 1   15    8    3 o  168.300   0.7661  167.800   1.0810  168.800   1.0860 -0.9708000 1.532000 
1 1 1   15    8    4 o   43.150   0.3559   43.010   0.4886   43.290   0.5176 -0.2832000 0.7118000 
1 1 1   15    8    5 o  135.400   0.6260  135.200   0.8836  135.700   0.8869 -0.4641000 1.252000 
1 1 1   15    8    6 o   82.460   0.4183   83.500   0.5999   81.420   0.5833 2.085000 0.8367000 
1 1 1   15    8    7 o  121.400   0.5680  121.100   0.8019  121.700   0.8045 -0.6043000 1.136000 
1 1 1   15    8    8 o   54.700   0.3358   54.350   0.4987   55.050   0.4499 -0.7023000 0.6716000 
1 1 1   15    8    9 o   56.910   0.3554   56.490   0.4974   57.340   0.5079 -0.8545000 0.7109000 
1 1 1   15    8   10 o  171.100   0.7793  170.200   1.0960  172.000   1.1080 -1.792000 1.559000 
1 1 1   15    8   11 f   32.180   0.4126   31.710   0.5667   32.650   0.5999 -0.9331000 0.8253000 
1 1 1   15    8   12 o   88.940   0.4446   89.480   0.6308   88.410   0.6266 1.073000 0.8891000 
1 1 1   15    8   13 o  112.100   0.5329  112.200   0.7532  112.100   0.7540 0.8088000E-01 1.066000 
1 1 1   15    8   14 f  125.800   0.5878  125.500   0.8292  126.000   0.8335 -0.5076000 1.176000 
1 1 1   15    8   15 o   46.360   0.3718   47.390   0.5232   45.330   0.5284 2.061000 0.7436000 
1 1 1   15    8   16 f  266.000   1.1950  265.700   1.6880  266.200   1.6920 -0.5122000 2.391000 
1 1 1   15    8   17 o   81.360   0.4592   81.440   0.6951   81.280   0.6002 0.1599000 0.9184000 
1 1 1   15    8   18 o   16.860   0.8702   16.370   1.3430   17.350   1.1070 -0.9871000 1.740000 
1 1 1   15    8   19 o   75.330   0.5062   76.180   0.8273   74.490   0.5836 1.692000 1.012000 
1 1 1   15    8   20 o   28.310   0.6221   27.870   0.8992   28.750   0.8597 -0.8724000 1.244000 
1 1 1   15    8   21 o  158.000   0.7852  158.800   1.1930  157.300   1.0210 1.492000 1.570000 
1 1 1   15    8   22 o   87.030   0.4870   86.420   0.7324   87.630   0.6421 -1.216000 0.9740000 
1 1 1   15    8   23 o  210.100   0.9518  209.200   1.3400  211.000   1.3520 -1.824000 1.904000 
1 1 1   15    8   24 o   96.350   0.4853   95.990   0.6871   96.710   0.6856 -0.7217000 0.9706000 
1 1 1   15    8   25 o   85.270   0.4559   84.740   0.6478   85.790   0.6417 -1.054000 0.9118000 
1 1 1   15    8   26 o  103.800   0.5138  103.100   0.7273  104.500   0.7259 -1.326000 1.028000 
1 1 1   15    8   27 o   68.780   0.4645   68.830   0.7164   68.740   0.5915 0.8425000E-01 0.9290000 
1 1 1   15    8   28 o   7.3320   1.8450   8.3660   2.7090   6.2970   2.5050 2.069000 3.690000 
1 1 1   15    8   29 o   14.450   1.2560   14.850   1.8330   14.060   1.7170 0.7848000 2.511000 
1 1 1   15    8   30 o   43.050   0.4782   42.750   0.7105   43.360   0.6404 -0.6073000 0.9565000 
1 1 1   15    8   31 o   38.120   0.5145   39.020   0.7341   37.220   0.7212 1.801000 1.029000 
1 1 1   15    8   32 o   38.850   0.5621   39.030   0.8771   38.670   0.7031 0.3640000 1.124000 
1 1 1   15    8   33 o   48.550   0.4902   48.140   0.7567   48.950   0.6234 -0.8135000 0.9804000 
1 1 1   15    8   34 o  108.300   0.6559  108.800   1.0750  107.900   0.7517 0.8406000 1.312000 
1 1 1   15    8   35 f   34.330   0.7524   34.010   1.0730   34.650   1.0550 -0.6381000 1.505000 
1 1 1   15    8   36 o   21.190   0.8009   22.030   1.0990   20.350   1.1660 1.685000 1.602000 
1 1 1   15    8   37 o   54.440   0.4237   54.760   0.6112   54.120   0.5868 0.6369000 0.8473000 
1 1 1   15    8   38 o   52.530   0.4289   51.870   0.6193   53.190   0.5934 -1.312000 0.8577000 
1 1 1   15    8   39 o   47.580   0.4749   46.400   0.6494   48.750   0.6931 -2.345000 0.9498000 
1 1 1   15    8   40 f   16.600   1.0230   17.160   1.4200   16.040   1.4720 1.113000 2.045000 
1 1 1   15    8   41 o   27.340   0.6444   27.260   0.9324   27.420   0.8897 -0.1626000 1.289000 
1 1 1   15    8   42 o   49.280   0.4745   48.850   0.6371   49.700   0.7034 -0.8455000 0.9491000 
1 1 1   15    8   43 o   22.330   0.7858   21.960   1.1360   22.700   1.0870 -0.7325000 1.572000 
1 1 1   15    8   44 o   59.370   0.4045   59.280   0.6084   59.450   0.5333 -0.1657000 0.8090000 
1 1 1   15    8   45 o   10.860   1.5430   11.330   2.2100   10.390   2.1540 0.9424000 3.086000 
1 1 1   15    8   46 o   41.690   0.4626   42.460   0.6955   40.930   0.6102 1.525000 0.9252000 
1 1 1   15    8   47 o   54.050   0.4398   53.900   0.6258   54.210   0.6180 -0.3104000 0.8796000 
1 1 1   15    8   48 o   18.340   0.9841   20.240   1.2630   16.440   1.5090 3.802000 1.968000 
1 1 1   15    8   49 o   31.460   0.6225   31.770   0.8100   31.160   0.9454 0.6077000 1.245000 
1 1 1   15    8   50 o   26.510   0.6226   26.120   0.9038   26.890   0.8564 -0.7741000 1.245000 
1 1 1   15    8   51 o   54.570   0.4743   53.630   0.6882   55.510   0.6527 -1.877000 0.9485000 
1 1 1   15    8   52 o   33.780   0.5506   34.400   0.8408   33.150   0.7110 1.255000 1.101000 
1 1 1   15    8   53 o   32.750   0.5262   33.240   0.8054   32.250   0.6773 0.9945000 1.052000 
1 1 1   15    8   54 o   11.710   2.4570  ?   ?    11.710   2.4570      ?      ? 
1 1 1   15    8   55 o   11.320   1.7080   9.4520   3.0530   13.190   1.5340 -3.742000 3.417000 
1 1 1   15    8   56 o   23.360   1.2280  ?   ?    23.360   1.2280      ?      ? 
1 1 1   15    8   57 o   16.060   1.3250   14.770   2.0750   17.350   1.6500 -2.576000 2.651000 
1 1 1   15    8   58 o   4.7380   1.5930   4.7110   2.2390   4.7650   2.2680 -0.5451000E-01 3.187000 
1 1 1   15    8   59 o   9.3030   1.8200   11.570   2.4710   7.0350   2.6730 4.536000 3.640000 
1 1 1   15    8   60 o   8.4660   1.8950   8.0630   2.8180   8.8700   2.5340 -0.8071000 3.790000 
1 1 1   15    8   61 o   6.7930   1.7610   8.1120   2.7220   5.4730   2.2360 2.639000 3.523000 
1 1 1   15    8   62 o   10.580   2.0320   10.830   2.3910   10.330   3.2870 0.5041000 4.065000 
1 1 1   15    9    0 o   85.920   0.7033   85.920   0.7033   85.920   0.7033 0.000000 0.000000 
1 1 1   15    9    1 o   58.860   0.3654   59.470   0.5072   58.260   0.5263 1.209000 0.7309000 
1 1 1   15    9    2 o   39.470   0.3811   38.710   0.5395   40.230   0.5386 -1.528000 0.7623000 
1 1 1   15    9    3 o  137.900   0.6376  137.400   0.8991  138.400   0.9043 -0.9397000 1.275000 
1 1 1   15    9    4 o  122.900   0.5755  121.000   0.8020  124.900   0.8255 -3.833000 1.151000 
1 1 1   15    9    5 o   58.520   0.3688   58.890   0.5142   58.150   0.5289 0.7333000 0.7376000 
1 1 1   15    9    6 o   30.060   0.4455   29.400   0.6369   30.720   0.6229 -1.328000 0.8909000 
1 1 1   15    9    7 o   89.990   0.4477   90.150   0.6358   89.830   0.6303 0.3199000 0.8953000 
1 1 1   15    9    8 o  121.200   0.5682  119.900   0.7958  122.600   0.8113 -2.630000 1.136000 
1 1 1   15    9    9 f   65.730   0.3800   65.670   0.5409   65.780   0.5341 -0.1086000 0.7601000 
1 1 1   15    9   10 o  136.300   0.6318  134.600   0.8834  138.000   0.9036 -3.439000 1.264000 
1 1 1   15    9   11 o   73.770   0.3970   73.550   0.5609   74.000   0.5619 -0.4519000 0.7939000 
1 1 1   15    9   12 o   34.690   0.4257   35.750   0.5889   33.640   0.6150 2.111000 0.8515000 
1 1 1   15    9   13 o   63.150   0.3799   62.840   0.5401   63.460   0.5345 -0.6200000 0.7599000 
1 1 1   15    9   14 o   88.920   0.4468   87.910   0.6273   89.930   0.6364 -2.024000 0.8936000 
1 1 1   15    9   15 o  155.600   0.7144  155.800   1.0130  155.400   1.0080 0.4271000 1.429000 
1 1 1   15    9   16 o   78.180   0.4191   78.090   0.5958   78.260   0.5895 -0.1679000 0.8381000 
1 1 1   15    9   17 o  242.600   1.0930  242.200   1.5420  243.100   1.5480 -0.9002000 2.185000 
1 1 1   15    9   18 o   47.830   0.4002   46.260   0.5721   49.400   0.5598 -3.142000 0.8004000 
1 1 1   15    9   19 o   85.750   0.4442   85.840   0.6331   85.660   0.6234 0.1721000 0.8885000 
1 1 1   15    9   20 o   38.990   0.4590   39.060   0.6538   38.910   0.6444 0.1479000 0.9180000 
1 1 1   15    9   21 o  127.100   0.5985  127.500   0.8497  126.600   0.8430 0.9256000 1.197000 
1 1 1   15    9   22 o  164.800   0.7558  164.000   1.0640  165.600   1.0730 -1.549000 1.512000 
1 1 1   15    9   23 o   62.780   0.5291   63.470   0.6915   62.090   0.8011 1.381000 1.058000 
1 1 1   15    9   24 o   99.620   0.4996   98.980   0.7079  100.300   0.7051 -1.278000 0.9991000 
1 1 1   15    9   25 o  160.900   0.8005  160.400   1.0450  161.400   1.2130 -1.051000 1.601000 
1 1 1   15    9   26 o  132.000   0.6216  131.400   0.8778  132.600   0.8805 -1.177000 1.243000 
1 1 1   15    9   27 o   89.240   0.5055   89.170   0.7655   89.310   0.6604 -0.1412000 1.011000 
1 1 1   15    9   28 o   30.440   0.5992   29.870   0.8972   31.010   0.7945 -1.140000 1.198000 
1 1 1   15    9   29 o   95.240   0.4857   94.270   0.6840   96.220   0.6897 -1.947000 0.9714000 
1 1 1   15    9   30 o   59.630   0.4588   59.120   0.7062   60.130   0.5858 -1.015000 0.9175000 
1 1 1   15    9   31 o   27.490   0.7240   27.390   1.1350   27.600   0.8995 -0.2108000 1.448000 
1 1 1   15    9   32 o   12.910   1.5850   12.360   2.5910   13.470   1.8280 -1.113000 3.171000 
1 1 1   15    9   33 o   80.050   0.4483   79.890   0.6327   80.220   0.6353 -0.3294000 0.8966000 
1 1 1   15    9   34 o   49.780   0.4459   49.830   0.6289   49.730   0.6324 0.1056000 0.8919000 
1 1 1   15    9   35 o   31.140   0.5935   31.910   0.8411   30.370   0.8376 1.546000 1.187000 
1 1 1   15    9   36 o   62.560   0.4240   62.060   0.6031   63.070   0.5962 -1.008000 0.8480000 
1 1 1   15    9   37 o   30.730   0.5895   30.520   0.8352   30.940   0.8321 -0.4250000 1.179000 
1 1 1   15    9   38 o   20.230   0.8642   20.670   1.1940   19.780   1.2500 0.8872000 1.728000 
1 1 1   15    9   39 o   13.590   1.3400   15.260   1.6230   11.910   2.1320 3.351000 2.680000 
1 1 1   15    9   40 o   29.270   0.6185   29.740   0.8614   28.800   0.8879 0.9397000 1.237000 
1 1 1   15    9   41 o   20.060   0.9445   19.920   1.2800   20.190   1.3890 -0.2701000 1.889000 
1 1 1   15    9   42 o   40.590   0.4967   40.580   0.6966   40.610   0.7083 -0.2185000E-01 0.9935000 
1 1 1   15    9   43 o   54.380   0.4135   54.830   0.6231   53.920   0.5439 0.9085000 0.8271000 
1 1 1   15    9   44 o   29.490   0.5891   29.360   0.8896   29.620   0.7727 -0.2619000 1.178000 
1 1 1   15    9   45 f   17.290   1.1570   21.260   1.3680   13.320   1.8660 7.943000 2.314000 
1 1 1   15    9   46 o   45.860   0.4593   46.060   0.6542   45.660   0.6449 0.4093000 0.9186000 
1 1 1   15    9   47 o   19.240   1.0590   15.240   1.7020   23.240   1.2610 -8.003000 2.118000 
1 1 1   15    9   48 o   47.620   0.4609   48.560   0.6476   46.680   0.6558 1.877000 0.9217000 
1 1 1   15    9   49 o   23.160   0.7614   24.240   1.0360   22.080   1.1160 2.155000 1.523000 
1 1 1   15    9   50 o   26.920   0.6314   26.550   0.9098   27.290   0.8757 -0.7378000 1.263000 
1 1 1   15    9   51 o   43.930   0.4367   43.860   0.6173   44.000   0.6179 -0.1443000 0.8734000 
1 1 1   15    9   52 o   35.290   0.4837   35.360   0.6889   35.210   0.6791 0.1520000 0.9673000 
1 1 1   15    9   53 o   12.980   1.3110   12.270   2.1110   13.700   1.5550 -1.428000 2.622000 
1 1 1   15    9   54 o   8.2270   1.6870   5.5470   2.3970   10.910   2.3750 -5.360000 3.374000 
1 1 1   15    9   55 o   5.6370   1.6520   4.1720   2.0690   7.1010   2.5750 -2.929000 3.303000 
1 1 1   15    9   56 o   5.2500   2.2440  ?   ?    5.2500   2.2440      ?      ? 
1 1 1   15    9   57 o   9.1800   1.9230   6.8790   2.7820   11.480   2.6550 -4.603000 3.846000 
1 1 1   15    9   58 o   9.7400   1.9310   7.4450   2.8450   12.030   2.6120 -4.589000 3.862000 
1 1 1   15    9   59 o   8.2590   2.0600   8.7640   2.9150   7.7550   2.9110 1.009000 4.119000 
1 1 1   15    9   60 o   5.3130   1.6870   4.5450   2.1850   6.0800   2.5720 -1.535000 3.375000 
1 1 1   15    9   61 o   8.2520   1.8860   8.2290   2.7900   8.2750   2.5390 -0.4555000E-01 3.772000 
1 1 1   15    9   62 o   8.2160   1.7690   7.8890   2.6940   8.5440   2.2940 -0.6547000 3.539000 
1 1 1   15   10    0 o   31.850   0.6455   31.850   0.6455   31.850   0.6455 0.000000 0.000000 
1 1 1   15   10    1 o  116.300   0.5487  116.900   0.7800  115.800   0.7719 1.135000 1.097000 
1 1 1   15   10    2 o  144.000   0.6639  144.200   0.9389  143.900   0.9389 0.2777000 1.328000 
1 1 1   15   10    3 o  122.700   0.5762  123.700   0.8208  121.800   0.8088 1.879000 1.152000 
1 1 1   15   10    4 f   78.060   0.4124   76.900   0.5783   79.220   0.5882 -2.324000 0.8248000 
1 1 1   15   10    5 o   34.170   0.4180   33.510   0.6197   34.820   0.5613 -1.314000 0.8361000 
1 1 1   15   10    6 o   52.960   0.3676   53.410   0.5287   52.500   0.5110 0.9161000 0.7353000 
1 1 1   15   10    7 o   74.240   0.4675   74.140   0.6563   74.350   0.6659 -0.2121000 0.9350000 
1 1 1   15   10    8 o  165.500   0.7564  164.500   1.0640  166.500   1.0750 -1.945000 1.513000 
1 1 1   15   10    9 o   56.690   0.3749   57.340   0.5270   56.030   0.5335 1.309000 0.7499000 
1 1 1   15   10   10 o  190.200   0.8637  188.700   1.2120  191.700   1.2310 -3.012000 1.727000 
1 1 1   15   10   11 o   16.380   0.8624   17.660   1.2330   15.100   1.2060 2.558000 1.725000 
1 1 1   15   10   12 o   90.820   0.4565   90.440   0.6461   91.200   0.6452 -0.7620000 0.9131000 
1 1 1   15   10   13 o  112.500   0.5791  113.300   0.7631  111.700   0.8712 1.588000 1.158000 
1 1 1   15   10   14 o   62.260   0.3826   61.890   0.5453   62.620   0.5367 -0.7302000 0.7651000 
1 1 1   15   10   15 o   40.160   0.4203   40.390   0.5928   39.920   0.5960 0.4653000 0.8406000 
1 1 1   15   10   16 o  109.800   0.5706  109.400   0.8617  110.200   0.7483 -0.7977000 1.141000 
1 1 1   15   10   17 o  161.200   0.7397  161.200   1.0470  161.300   1.0450 -0.6050000E-01 1.479000 
1 1 1   15   10   18 o   93.320   0.4689   92.230   0.6612   94.410   0.6651 -2.175000 0.9378000 
1 1 1   15   10   19 o  120.200   0.5698  120.100   0.8069  120.200   0.8049 -0.1553000 1.140000 
1 1 1   15   10   20 o   83.270   0.4436   83.530   0.6326   83.010   0.6222 0.5208000 0.8873000 
1 1 1   15   10   21 o  109.700   0.5327  110.100   0.7574  109.400   0.7494 0.7099000 1.065000 
1 1 1   15   10   22 o  124.200   0.5883  123.400   0.8277  124.900   0.8362 -1.460000 1.177000 
1 1 1   15   10   23 o   54.670   0.4252   53.800   0.6126   55.550   0.5899 -1.749000 0.8505000 
1 1 1   15   10   24 o   62.380   0.4248   61.530   0.6091   63.220   0.5923 -1.687000 0.8496000 
1 1 1   15   10   25 o  137.200   0.6414  137.100   0.9082  137.200   0.9060 -0.7808000E-01 1.283000 
1 1 1   15   10   26 o  108.700   0.5320  108.500   0.7514  108.900   0.7534 -0.4454000 1.064000 
1 1 1   15   10   27 o  111.500   0.5438  110.300   0.7651  112.700   0.7729 -2.424000 1.088000 
1 1 1   15   10   28 o   23.790   0.7905   24.130   1.1950   23.450   1.0350 0.6787000 1.581000 
1 1 1   15   10   29 o   57.800   0.4533   57.740   0.6886   57.860   0.5898 -0.1148000 0.9066000 
1 1 1   15   10   30 o   35.840   0.5142   36.220   0.7200   35.470   0.7342 0.7449000 1.028000 
1 1 1   15   10   31 o   69.790   0.4242   70.050   0.5955   69.540   0.6042 0.5128000 0.8484000 
1 1 1   15   10   32 o   54.640   0.4277   54.700   0.6049   54.570   0.6047 0.1266000 0.8553000 
1 1 1   15   10   33 f   26.470   0.6804   26.780   0.9341   26.160   0.9895 0.6183000 1.361000 
1 1 1   15   10   34 o   64.700   0.4864   64.810   0.6823   64.590   0.6935 0.2122000 0.9728000 
1 1 1   15   10   35 f   17.240   0.9923   16.310   1.4800   18.180   1.3220 -1.878000 1.985000 
1 1 1   15   10   36 o   82.480   0.4553   82.510   0.6452   82.450   0.6425 0.5190000E-01 0.9106000 
1 1 1   15   10   37 o   35.260   0.5424   35.510   0.7659   35.010   0.7682 0.5008000 1.085000 
1 1 1   15   10   38 o   42.600   0.4768   42.690   0.6669   42.510   0.6817 0.1789000 0.9537000 
1 1 1   15   10   39 o   78.400   0.4238   78.600   0.6357   78.190   0.5606 0.4161000 0.8476000 
1 1 1   15   10   40 o   7.5450   1.8160   8.3170   2.6370   6.7720   2.4970 1.545000 3.631000 
1 1 1   15   10   41 o   48.830   0.4580   48.830   0.6497   48.820   0.6456 0.6962000E-02 0.9159000 
1 1 1   15   10   42 o   44.400   0.4709   44.470   0.6747   44.330   0.6570 0.1350000 0.9417000 
1 1 1   15   10   43 o   41.660   0.4857   41.200   0.7007   42.130   0.6727 -0.9298000 0.9714000 
1 1 1   15   10   44 o   32.840   0.5794   32.680   0.8374   33.000   0.8009 -0.3246000 1.159000 
1 1 1   15   10   45 o   27.360   0.6745   27.910   0.9425   26.800   0.9651 1.109000 1.349000 
1 1 1   15   10   46 o   28.320   0.6679   26.900   0.9938   29.740   0.8924 -2.840000 1.336000 
1 1 1   15   10   47 o   23.440   0.7816   23.740   1.1210   23.140   1.0900 0.6005000 1.563000 
1 1 1   15   10   48 o   25.650   0.7274   26.320   1.0050   24.980   1.0520 1.341000 1.455000 
1 1 1   15   10   49 o   20.520   0.8798   18.460   1.3840   22.590   1.0860 -4.128000 1.760000 
1 1 1   15   10   50 o   17.050   1.1210   14.910   1.8680   19.180   1.2410 -4.271000 2.242000 
1 1 1   15   10   51 o   31.560   0.5501   31.030   0.7883   32.100   0.7674 -1.066000 1.100000 
1 1 1   15   10   52 o   19.520   0.8157   19.300   1.1670   19.750   1.1400 -0.4509000 1.631000 
1 1 1   15   10   53 o   17.080   0.8960   16.090   1.3240   18.080   1.2080 -1.982000 1.792000 
1 1 1   15   10   54 o   22.790   0.9140   24.680   1.3030   20.900   1.2820 3.770000 1.828000 
1 1 1   15   10   55 o   22.020   0.8375   23.220   1.1650   20.830   1.2040 2.390000 1.675000 
1 1 1   15   10   56 o   4.7550   2.2280   4.7550   2.2280  ?   ?       ?      ? 
1 1 1   15   10   57 o   9.2810   1.8820   8.6480   2.9750   9.9140   2.3060 -1.267000 3.764000 
1 1 1   15   10   58 o   5.8000   1.8390   5.8180   2.6040   5.7810   2.5960 0.3768000E-01 3.677000 
1 1 1   15   10   59 o   12.920   1.7980   10.070   2.9070   15.770   2.1180 -5.694000 3.597000 
1 1 1   15   10   60 o   9.1150   2.0490   9.2400   2.9090   8.9900   2.8860 0.2500000 4.098000 
1 1 1   15   10   61 o   8.0840   1.9480   8.4960   2.8410   7.6720   2.6670 0.8242000 3.897000 
1 1 1   15   10   62 o   4.4560   1.4840   4.1370   2.0140   4.7750   2.1790 -0.6382000 2.967000 
1 1 1   15   11    0 o   16.870   1.0930   16.870   1.0930   16.870   1.0930 0.000000 0.000000 
1 1 1   15   11    1 o   50.540   0.3629   51.050   0.5188   50.030   0.5074 1.023000 0.7257000 
1 1 1   15   11    2 o   56.110   0.3687   56.230   0.5098   55.990   0.5327 0.2450000 0.7373000 
1 1 1   15   11    3 o   93.710   0.4638   93.480   0.6558   93.930   0.6562 -0.4498000 0.9277000 
1 1 1   15   11    4 o   76.950   0.4121   76.440   0.5816   77.470   0.5840 -1.034000 0.8242000 
1 1 1   15   11    5 o  146.300   0.6747  146.400   0.9549  146.200   0.9533 0.1521000 1.349000 
1 1 1   15   11    6 o  129.900   0.6070  130.200   0.8618  129.600   0.8551 0.6347000 1.214000 
1 1 1   15   11    7 o  126.500   0.5939  125.500   0.8341  127.600   0.8456 -2.094000 1.188000 
1 1 1   15   11    8 o  176.700   0.8053  175.000   1.1280  178.400   1.1500 -3.406000 1.611000 
1 1 1   15   11    9 o   65.500   0.4196   66.620   0.5532   64.370   0.6310 2.255000 0.8392000 
1 1 1   15   11   10 o  158.500   0.7277  158.000   1.0260  159.100   1.0320 -1.068000 1.455000 
1 1 1   15   11   11 o   51.780   0.3844   51.740   0.5447   51.830   0.5426 -0.9568000E-01 0.7689000 
1 1 1   15   11   12 o  117.300   0.5570  116.600   0.7846  118.000   0.7909 -1.445000 1.114000 
1 1 1   15   11   13 o   88.510   0.4508   88.700   0.6383   88.330   0.6368 0.3659000 0.9016000 
1 1 1   15   11   14 o  107.400   0.5189  106.700   0.7309  108.100   0.7366 -1.348000 1.038000 
1 1 1   15   11   15 o   46.750   0.4284   46.770   0.6491   46.720   0.5592 0.4725000E-01 0.8567000 
1 1 1   15   11   16 o  150.200   0.6931  149.700   0.9774  150.700   0.9830 -1.011000 1.386000 
1 1 1   15   11   17 o   29.940   0.5330   29.230   0.7776   30.650   0.7293 -1.415000 1.066000 
1 1 1   15   11   18 o  141.800   0.6587  140.800   0.9266  142.700   0.9366 -1.894000 1.317000 
1 1 1   15   11   19 o   91.380   0.4692   92.710   0.6744   90.050   0.6525 2.663000 0.9384000 
1 1 1   15   11   20 o   82.010   0.4428   82.640   0.6334   81.380   0.6188 1.255000 0.8855000 
1 1 1   15   11   21 o   74.470   0.4654   74.110   0.7119   74.840   0.5996 -0.7295000 0.9307000 
1 1 1   15   11   22 o   77.440   0.4363   77.670   0.6194   77.210   0.6147 0.4555000 0.8727000 
1 1 1   15   11   23 o  110.200   0.5374  109.000   0.7547  111.300   0.7652 -2.317000 1.075000 
1 1 1   15   11   24 o  103.600   0.5561  103.000   0.8376  104.300   0.7319 -1.334000 1.112000 
1 1 1   15   11   25 o   79.330   0.6283   81.370   0.9156   77.280   0.8608 4.085000 1.257000 
1 1 1   15   11   26 o   67.590   0.4562   67.920   0.6902   67.270   0.5969 0.6412000 0.9125000 
1 1 1   15   11   27 o  125.600   0.6450  126.200   0.9798  125.000   0.8390 1.156000 1.290000 
1 1 1   15   11   28 o   12.570   1.4050   11.760   2.0770   13.390   1.8930 -1.635000 2.810000 
1 1 1   15   11   29 o   34.410   0.5365   33.490   0.7774   35.340   0.7395 -1.851000 1.073000 
1 1 1   15   11   30 o   13.760   1.2910   12.000   2.0370   15.510   1.5860 -3.513000 2.582000 
1 1 1   15   11   31 o   47.490   0.4445   46.410   0.6388   48.570   0.6184 -2.162000 0.8891000 
1 1 1   15   11   32 o   14.460   1.2020   13.090   1.8350   15.830   1.5530 -2.736000 2.404000 
1 1 1   15   11   33 o   4.7070   1.5390   5.3900   2.3590   4.0230   1.9780 1.367000 3.078000 
1 1 1   15   11   34 o   81.690   0.4531   81.970   0.6396   81.410   0.6419 0.5573000 0.9061000 
1 1 1   15   11   35 o   30.050   0.6216   29.420   0.8897   30.670   0.8683 -1.245000 1.243000 
1 1 1   15   11   36 o   17.030   1.0300   17.660   1.3620   16.390   1.5450 1.262000 2.060000 
1 1 1   15   11   37 o   17.070   1.1100   13.870   1.9040   20.270   1.1410 -6.402000 2.220000 
1 1 1   15   11   38 o   11.410   1.7030   10.530   2.7250   12.300   2.0440 -1.769000 3.407000 
1 1 1   15   11   39 o   71.540   0.4143   71.020   0.6203   72.060   0.5494 -1.040000 0.8286000 
1 1 1   15   11   40 o   3.4990   1.2340   3.5570   1.7730   3.4420   1.7170 0.1156000 2.468000 
1 1 1   15   11   41 o   80.390   0.4565   80.030   0.6477   80.740   0.6434 -0.7102000 0.9129000 
1 1 1   15   11   42 o   11.200   1.6520   11.040   2.4090   11.370   2.2600 -0.3308000 3.303000 
1 1 1   15   11   43 o   74.690   0.4460   74.520   0.6362   74.860   0.6251 -0.3368000 0.8919000 
1 1 1   15   11   44 o   6.8820   1.8060   8.2700   2.7010   5.4940   2.3980 2.776000 3.612000 
1 1 1   15   11   45 o   7.5420   1.8260   9.1300   2.6660   5.9530   2.4960 3.177000 3.652000 
1 1 1   15   11   46 o   25.270   0.7571   24.870   1.1130   25.670   1.0270 -0.8061000 1.514000 
1 1 1   15   11   47 o   45.440   0.5153   46.030   0.7648   44.840   0.6907 1.184000 1.031000 
1 1 1   15   11   48 o   53.460   0.4550   53.140   0.6544   53.790   0.6323 -0.6469000 0.9100000 
1 1 1   15   11   49 o   24.910   0.7376   25.110   1.0480   24.720   1.0380 0.3933000 1.475000 
1 1 1   15   11   50 o   16.190   1.1560   16.980   1.7040   15.410   1.5630 1.570000 2.312000 
1 1 1   15   11   51 o   31.100   0.5702   30.480   0.8265   31.710   0.7857 -1.231000 1.140000 
1 1 1   15   11   52 o   22.140   0.7516   21.220   1.1170   23.060   1.0060 -1.845000 1.503000 
1 1 1   15   11   53 o   17.910   0.8932   18.070   1.2400   17.740   1.2860 0.3300000 1.786000 
1 1 1   15   11   54 o   19.950   0.7669   19.980   1.0480   19.920   1.1200 0.6751000E-01 1.534000 
1 1 1   15   11   55 o   5.5410   1.6820   5.7490   2.4820   5.3320   2.2720 0.4173000 3.365000 
1 1 1   15   11   56 o   4.8270   1.5820   5.3650   2.4130   4.2900   2.0470 1.075000 3.164000 
1 1 1   15   11   57 o   26.240   0.6873   26.370   0.9871   26.120   0.9567 0.2449000 1.375000 
1 1 1   15   11   58 o   7.2180   1.7580   5.8150   2.6120   8.6200   2.3530 -2.805000 3.516000 
1 1 1   15   11   59 o   14.800   1.6360   12.860   2.6110   16.740   1.9710 -3.876000 3.272000 
1 1 1   15   11   60 o   7.0110   1.9930   6.9970   2.8150   7.0240   2.8230 -0.2638000E-01 3.986000 
1 1 1   15   11   61 o   7.3060   1.8630   5.9130   2.5670   8.7000   2.7020 -2.787000 3.727000 
1 1 1   15   12    0 o   7.1360   2.1800   7.1360   2.1800   7.1360   2.1800 0.000000 0.000000 
1 1 1   15   12    1 o  121.900   0.5745  122.300   0.8127  121.500   0.8121 0.7448000 1.149000 
1 1 1   15   12    2 o  139.400   0.6466  139.800   0.9168  138.900   0.9122 0.8753000 1.293000 
1 1 1   15   12    3 o   88.700   0.4553   88.200   0.6407   89.200   0.6471 -1.004000 0.9106000 
1 1 1   15   12    4 o   85.350   0.5119   85.180   0.7229   85.530   0.7251 -0.3516000 1.024000 
1 1 1   15   12    5 o   91.860   0.4622   91.950   0.6567   91.770   0.6506 0.1769000 0.9244000 
1 1 1   15   12    6 o   63.980   0.4202   63.210   0.5428   64.750   0.6416 -1.533000 0.8405000 
1 1 1   15   12    7 o   61.850   0.3846   61.190   0.5422   62.520   0.5456 -1.325000 0.7692000 
1 1 1   15   12    8 o   44.800   0.4355   45.090   0.5662   44.520   0.6618 0.5682000 0.8710000 
1 1 1   15   12    9 o  124.700   0.5888  123.600   0.8266  125.800   0.8387 -2.185000 1.178000 
1 1 1   15   12   10 o   34.050   0.5014   33.200   0.7758   34.910   0.6355 -1.711000 1.003000 
1 1 1   15   12   11 o   68.080   0.4642   67.410   0.6591   68.750   0.6539 -1.340000 0.9284000 
1 1 1   15   12   12 o  107.900   0.5627  107.700   0.8494  108.200   0.7383 -0.5242000 1.125000 
1 1 1   15   12   13 o  224.200   1.0130  223.800   1.4300  224.700   1.4350 -0.8725000 2.026000 
1 1 1   15   12   14 o   34.960   0.5197   33.360   0.8189   36.560   0.6400 -3.192000 1.039000 
1 1 1   15   12   15 o  146.600   0.6796  146.000   0.9576  147.300   0.9646 -1.351000 1.359000 
1 1 1   15   12   16 o  210.700   0.9540  211.000   1.3520  210.300   1.3470 0.7322000 1.908000 
1 1 1   15   12   17 o  202.500   0.9187  203.000   1.3030  202.000   1.2960 1.016000 1.837000 
1 1 1   15   12   18 o   25.880   0.6469   25.340   0.9526   26.430   0.8754 -1.091000 1.294000 
1 1 1   15   12   19 o   33.100   0.5412   31.820   0.8094   34.370   0.7185 -2.553000 1.082000 
1 1 1   15   12   20 o   74.960   0.4311   75.010   0.6172   74.910   0.6020 0.1050000 0.8622000 
1 1 1   15   12   21 o   98.280   0.5361   97.080   0.8089   99.480   0.7038 -2.405000 1.072000 
1 1 1   15   12   22 o   55.040   0.4565   54.940   0.6921   55.140   0.5955 -0.1953000 0.9130000 
1 1 1   15   12   23 o   46.460   0.5633   45.410   0.8732   47.510   0.7118 -2.103000 1.127000 
1 1 1   15   12   24 f  118.300   0.6151  118.400   0.9318  118.200   0.8031 0.1682000 1.230000 
1 1 1   15   12   25 o  133.500   0.6281  133.300   0.8854  133.700   0.8911 -0.4738000 1.256000 
1 1 1   15   12   26 o   67.860   0.4576   68.420   0.6926   67.310   0.5983 1.103000 0.9152000 
1 1 1   15   12   27 o   11.400   1.5600   11.120   2.2430   11.680   2.1670 -0.5624000 3.119000 
1 1 1   15   12   28 o   22.610   0.7602   21.240   1.1290   23.990   1.0180 -2.755000 1.520000 
1 1 1   15   12   29 o   54.370   0.4340   54.420   0.6099   54.320   0.6174 0.1061000 0.8679000 
1 1 1   15   12   30 o   32.340   0.6340   30.440   0.9949   34.240   0.7862 -3.802000 1.268000 
1 1 1   15   12   31 o  132.700   0.6276  131.800   0.8809  133.600   0.8941 -1.777000 1.255000 
1 1 1   15   12   32 o   33.120   0.5830   33.320   0.8024   32.920   0.8461 0.4084000 1.166000 
1 1 1   15   12   33 o   95.940   0.5348   94.390   0.8002   97.480   0.7096 -3.085000 1.070000 
1 1 1   15   12   34 o   35.950   0.5092   36.750   0.7482   35.150   0.6908 1.604000 1.018000 
1 1 1   15   12   35 o   71.230   0.4119   71.080   0.6117   71.370   0.5518 -0.2934000 0.8238000 
1 1 1   15   12   36 o   33.590   0.5364   34.320   0.7792   32.870   0.7372 1.450000 1.073000 
1 1 1   15   12   37 o   58.800   0.4356   58.920   0.6223   58.680   0.6095 0.2401000 0.8711000 
1 1 1   15   12   38 o   41.010   0.4871   40.800   0.6902   41.210   0.6874 -0.4134000 0.9741000 
1 1 1   15   12   39 o   27.360   0.6779   27.680   0.9558   27.040   0.9616 0.6430000 1.356000 
1 1 1   15   12   40 o   15.570   1.3550   14.970   2.0180   16.180   1.8090 -1.210000 2.710000 
1 1 1   15   12   41 o   4.5550   1.5180   4.3330   2.0840   4.7760   2.2080 -0.4429000 3.036000 
1 1 1   15   12   42 o   49.140   0.4666   49.080   0.6690   49.200   0.6506 -0.1234000 0.9332000 
1 1 1   15   12   43 o   62.980   0.4427   62.950   0.6307   63.000   0.6214 -0.5011000E-01 0.8854000 
1 1 1   15   12   44 o   22.120   0.8517   21.920   1.2270   22.310   1.1810 -0.3826000 1.703000 
1 1 1   15   12   45 f   42.600   0.5096   43.380   0.7155   41.820   0.7259 1.557000 1.019000 
1 1 1   15   12   46 o   27.680   0.7060   28.830   0.9541   26.530   1.0410 2.296000 1.412000 
1 1 1   15   12   47 o   36.230   0.5637   36.160   0.8127   36.300   0.7814 -0.1376000 1.127000 
1 1 1   15   12   48 o   40.690   0.5225   40.710   0.7355   40.660   0.7423 0.4696000E-01 1.045000 
1 1 1   15   12   49 o   32.370   0.5944   32.100   0.8561   32.630   0.8247 -0.5315000 1.189000 
1 1 1   15   12   50 o   22.520   0.9570   25.450   1.2030   19.590   1.4890 5.852000 1.914000 
1 1 1   15   12   51 o   16.910   1.0450   15.150   1.6520   18.680   1.2810 -3.526000 2.091000 
1 1 1   15   12   52 o   17.870   0.9508   18.200   1.3410   17.540   1.3490 0.6622000 1.902000 
1 1 1   15   12   53 o   13.580   1.3960   16.600   1.4190   10.560   2.4040 6.042000 2.792000 
1 1 1   15   12   54 o   32.790   0.5369   33.000   0.7600   32.580   0.7587 0.4258000 1.074000 
1 1 1   15   12   55 o   20.250   0.9263   20.840   1.3660   19.660   1.2510 1.174000 1.853000 
1 1 1   15   12   56 f   4.8930   1.6050   4.7330   2.2310   5.0530   2.3090 -0.3198000 3.210000 
1 1 1   15   12   57 o   13.840   1.3480   15.410   1.6630   12.270   2.1210 3.137000 2.695000 
1 1 1   15   12   58 o   8.5540   1.8010   9.3560   2.5160   7.7520   2.5780 1.603000 3.602000 
1 1 1   15   12   59 o   5.9040   1.7900   6.2370   2.7460   5.5700   2.2970 0.6678000 3.580000 
1 1 1   15   12   60 o   7.3220   2.0240   7.7880   2.9210   6.8560   2.8020 0.9313000 4.047000 
1 1 1   15   12   61 o   10.380   1.8740   11.820   2.4820   8.9390   2.8090 2.880000 3.749000 
1 1 1   15   13    0 o   22.150   0.8577   22.150   0.8577   22.150   0.8577 0.000000 0.000000 
1 1 1   15   13    1 o   93.400   0.4669   94.060   0.6634   92.740   0.6572 1.325000 0.9338000 
1 1 1   15   13    2 o  170.500   0.7793  170.300   1.1000  170.700   1.1040 -0.4021000 1.559000 
1 1 1   15   13    3 f  206.500   0.9359  208.000   1.3330  205.000   1.3140 2.994000 1.872000 
1 1 1   15   13    4 o  155.000   0.7379  155.100   0.9037  155.000   1.1670 0.1088000 1.476000 
1 1 1   15   13    5 o  132.900   0.5893  133.900   0.7922  132.000   0.8727 1.881000 1.179000 
1 1 1   15   13    6 o   68.840   0.3763   69.320   0.5053   68.360   0.5576 0.9583000 0.7525000 
1 1 1   15   13    7 o  132.100   0.5869  131.400   0.7783  132.700   0.8787 -1.287000 1.174000 
1 1 1   15   13    8 o   63.300   0.3739   63.190   0.4976   63.410   0.5583 -0.2128000 0.7478000 
1 1 1   15   13    9 o  162.600   0.7090  162.400   0.9441  162.800   1.0580 -0.3803000 1.418000 
1 1 1   15   13   10 o   43.820   0.3885   44.020   0.5255   43.610   0.5724 0.4101000 0.7770000 
1 1 1   15   13   11 o   67.100   0.3783   67.380   0.5032   66.820   0.5651 0.5680000 0.7567000 
1 1 1   15   13   12 o   39.390   0.4122   39.920   0.5675   38.850   0.5980 1.067000 0.8244000 
1 1 1   15   13   13 o  138.800   0.6464  140.200   0.9234  137.400   0.9048 2.777000 1.293000 
1 1 1   15   13   14 o   73.290   0.4485   73.600   0.6762   72.990   0.5892 0.6114000 0.8969000 
1 1 1   15   13   15 o   32.930   0.5586   32.420   0.8650   33.450   0.7070 -1.037000 1.117000 
1 1 1   15   13   16 o  210.000   0.9513  209.200   1.3410  210.800   1.3500 -1.548000 1.903000 
1 1 1   15   13   17 o   32.070   0.5459   33.040   0.7616   31.090   0.7822 1.952000 1.092000 
1 1 1   15   13   18 o   21.260   0.8093   21.530   1.1580   21.000   1.1310 0.5222000 1.619000 
1 1 1   15   13   19 o   95.510   0.5263   95.700   0.8003   95.320   0.6838 0.3795000 1.053000 
1 1 1   15   13   20 o   57.510   0.4635   57.850   0.7073   57.160   0.5991 0.6895000 0.9269000 
1 1 1   15   13   21 o   57.660   0.4581   57.620   0.6977   57.690   0.5939 -0.7136000E-01 0.9162000 
1 1 1   15   13   22 o   50.460   0.4359   50.850   0.6157   50.060   0.6174 0.7898000 0.8719000 
1 1 1   15   13   23 o   84.030   0.4526   83.840   0.6398   84.210   0.6403 -0.3649000 0.9052000 
1 1 1   15   13   24 o   99.770   0.5024   98.870   0.7073  100.700   0.7137 -1.795000 1.005000 
1 1 1   15   13   25 o   6.2040   1.7890   5.9190   2.4820   6.4890   2.5780 -0.5701000 3.579000 
1 1 1   15   13   26 o   61.210   0.4592   61.230   0.6947   61.190   0.6009 0.4292000E-01 0.9185000 
1 1 1   15   13   27 o   82.900   0.4861   82.870   0.7338   82.920   0.6378 -0.4934000E-01 0.9722000 
1 1 1   15   13   28 f   20.100   0.8794   18.260   1.3380   21.940   1.1410 -3.683000 1.759000 
1 1 1   15   13   29 o   60.630   0.4310   60.470   0.6129   60.800   0.6062 -0.3330000 0.8621000 
1 1 1   15   13   30 o   32.040   0.5926   31.470   0.8436   32.600   0.8326 -1.128000 1.185000 
1 1 1   15   13   31 o   63.450   0.4077   62.690   0.6066   64.210   0.5449 -1.516000 0.8154000 
1 1 1   15   13   32 f   29.960   0.6229   29.220   0.9003   30.700   0.8611 -1.476000 1.246000 
1 1 1   15   13   33 o   90.510   0.4563   90.610   0.6802   90.410   0.6084 0.2008000 0.9126000 
1 1 1   15   13   34 o   47.900   0.4598   47.480   0.6495   48.320   0.6511 -0.8408000 0.9197000 
1 1 1   15   13   35 o   78.880   0.4528   79.240   0.6418   78.520   0.6390 0.7215000 0.9056000 
1 1 1   15   13   36 o   29.670   0.6512   29.390   0.9388   29.960   0.9028 -0.5741000 1.302000 
1 1 1   15   13   37 o   53.540   0.4461   52.310   0.6346   54.780   0.6271 -2.472000 0.8921000 
1 1 1   15   13   38 o   22.760   0.7746   22.940   1.1040   22.580   1.0860 0.3605000 1.549000 
1 1 1   15   13   39 o   55.740   0.4453   55.290   0.6326   56.190   0.6270 -0.9051000 0.8907000 
1 1 1   15   13   40 o   54.560   0.4537   54.230   0.6488   54.880   0.6343 -0.6538000 0.9073000 
1 1 1   15   13   41 o   21.000   0.8978   20.850   1.2850   21.160   1.2540 -0.3096000 1.796000 
1 1 1   15   13   42 o   21.950   0.8452   21.750   1.1880   22.150   1.2020 -0.4020000 1.690000 
1 1 1   15   13   43 f   30.520   0.6531   29.350   0.9536   31.690   0.8925 -2.343000 1.306000 
1 1 1   15   13   44 o   17.210   1.0970   17.650   1.5240   16.770   1.5790 0.8768000 2.194000 
1 1 1   15   13   45 o   7.2380   1.9160   7.4130   2.7260   7.0630   2.6940 0.3502000 3.832000 
1 1 1   15   13   46 o   60.270   0.4522   59.790   0.6426   60.760   0.6364 -0.9649000 0.9044000 
1 1 1   15   13   47 o   24.180   0.8239   25.510   1.1130   22.850   1.2150 2.666000 1.648000 
1 1 1   15   13   48 o   41.790   0.5214   41.670   0.7385   41.900   0.7363 -0.2286000 1.043000 
1 1 1   15   13   49 o   9.8160   1.8280   9.6560   2.6180   9.9770   2.5510 -0.3213000 3.656000 
1 1 1   15   13   50 o   12.020   1.7160   16.440   1.5530   7.5910   3.0610 8.850000 3.432000 
1 1 1   15   13   51 o   7.7460   1.8050   6.2900   2.5520   9.2020   2.5530 -2.912000 3.610000 
1 1 1   15   13   52 o   17.990   0.9772   17.860   1.3920   18.120   1.3710 -0.2653000 1.954000 
1 1 1   15   13   53 o   26.130   0.6845   27.080   0.9557   25.190   0.9803 1.891000 1.369000 
1 1 1   15   13   54 o   19.210   0.9078   19.510   1.3080   18.910   1.2590 0.6024000 1.816000 
1 1 1   15   13   55 o   14.320   1.4540   13.040   2.4190   15.600   1.6130 -2.558000 2.907000 
1 1 1   15   13   56 o   10.850   1.4650   12.610   1.6800   9.0860   2.4020 3.522000 2.931000 
1 1 1   15   13   57 o   15.600   1.1930   16.100   1.5930   15.110   1.7750 0.9908000 2.385000 
1 1 1   15   13   58 o   19.490   0.9610   20.060   1.3070   18.930   1.4090 1.130000 1.922000 
1 1 1   15   13   59 o   6.3870   1.7890   6.3610   2.5430   6.4130   2.5180 -0.5238000E-01 3.579000 
1 1 1   15   13   60 o   8.5520   1.5690   10.470   2.0240   6.6330   2.3970 3.839000 3.137000 
1 1 1   15   13   61 o   5.2750   1.6790   4.0830   2.0130   6.4680   2.6880 -2.386000 3.358000 
1 1 1   15   14    0 o   55.530   0.5463   55.530   0.5463   55.530   0.5463 0.000000 0.000000 
1 1 1   15   14    1 o  176.600   0.8073  177.000   1.1440  176.100   1.1390 0.9284000 1.615000 
1 1 1   15   14    2 o  137.400   0.6416  138.300   0.9127  136.600   0.9020 1.652000 1.283000 
1 1 1   15   14    3 o   49.540   0.4038   50.400   0.5592   48.680   0.5826 1.727000 0.8076000 
1 1 1   15   14    4 o  131.500   0.6170  131.900   0.8748  131.100   0.8702 0.7286000 1.234000 
1 1 1   15   14    5 o   95.130   0.4786   96.010   0.6833   94.250   0.6704 1.759000 0.9573000 
1 1 1   15   14    6 o  138.400   0.6467  138.300   0.9134  138.400   0.9157 -0.1532000 1.293000 
1 1 1   15   14    7 o   65.560   0.4353   65.390   0.5740   65.740   0.6547 -0.3595000 0.8707000 
1 1 1   15   14    8 o  121.900   0.5810  122.300   0.8247  121.500   0.8187 0.7743000 1.162000 
1 1 1   15   14    9 o  139.100   0.6491  140.600   0.9280  137.600   0.9078 2.955000 1.298000 
1 1 1   15   14   10 o  134.700   0.6311  135.300   0.8986  134.100   0.8865 1.114000 1.262000 
1 1 1   15   14   11 o  125.400   0.5938  125.600   0.8431  125.200   0.8364 0.4362000 1.188000 
1 1 1   15   14   12 o   94.180   0.4779   93.810   0.6774   94.550   0.6745 -0.7406000 0.9559000 
1 1 1   15   14   13 o  102.400   0.5064  101.900   0.7161  102.900   0.7163 -0.9488000 1.013000 
1 1 1   15   14   14 o  141.100   0.6581  141.600   0.9340  140.600   0.9274 1.011000 1.316000 
1 1 1   15   14   15 o  107.700   0.5272  106.400   0.7402  109.100   0.7508 -2.650000 1.054000 
1 1 1   15   14   16 o  131.900   0.6710  132.200   1.0170  131.600   0.8760 0.5911000 1.342000 
1 1 1   15   14   17 o  151.500   0.7027  151.500   0.9935  151.600   0.9940 -0.1195000 1.405000 
1 1 1   15   14   18 o   23.740   0.6830   23.390   0.9237   24.080   1.0060 -0.6865000 1.366000 
1 1 1   15   14   19 o  160.600   0.7017  159.800   0.9307  161.400   1.0500 -1.632000 1.403000 
1 1 1   15   14   20 o   94.920   0.4598   94.150   0.6089   95.690   0.6892 -1.542000 0.9196000 
1 1 1   15   14   21 o   71.040   0.4079   72.060   0.5475   70.020   0.6049 2.031000 0.8159000 
1 1 1   15   14   22 o  130.200   0.6152  130.300   0.8708  130.200   0.8693 0.1146000 1.230000 
1 1 1   15   14   23 o  105.600   0.5239  105.600   0.7408  105.600   0.7409 0.3730000E-01 1.048000 
1 1 1   15   14   24 o  134.200   0.6809  134.700   1.0320  133.700   0.8884 0.9273000 1.362000 
1 1 1   15   14   25 o   47.750   0.4928   45.950   0.7598   49.550   0.6278 -3.601000 0.9856000 
1 1 1   15   14   26 o   64.420   0.5309   64.700   0.8713   64.140   0.6067 0.5581000 1.062000 
1 1 1   15   14   27 o  115.700   0.6061  115.400   0.9144  115.900   0.7958 -0.5338000 1.212000 
1 1 1   15   14   28 o   52.100   0.4166   52.680   0.6186   51.510   0.5582 1.174000 0.8332000 
1 1 1   15   14   29 o   56.400   0.4122   56.870   0.6099   55.930   0.5545 0.9414000 0.8243000 
1 1 1   15   14   30 o   14.970   1.1460   15.950   1.5580   13.990   1.6800 1.959000 2.291000 
1 1 1   15   14   31 o   52.400   0.4416   52.950   0.6262   51.860   0.6228 1.091000 0.8832000 
1 1 1   15   14   32 o   21.290   1.1550   21.270   1.3960   21.310   1.8410 -0.4069000E-01 2.311000 
1 1 1   15   14   33 o   8.9190   1.7990   7.2130   2.6560   10.620   2.4260 -3.410000 3.597000 
1 1 1   15   14   34 o   57.430   0.4451   57.290   0.6341   57.570   0.6248 -0.2747000 0.8902000 
1 1 1   15   14   35 o   29.740   0.6531   29.070   0.9419   30.420   0.9050 -1.351000 1.306000 
1 1 1   15   14   36 o   25.320   0.7451   25.180   1.0470   25.460   1.0600 -0.2846000 1.490000 
1 1 1   15   14   37 o   46.500   0.5243   46.790   0.7862   46.220   0.6939 0.5698000 1.049000 
1 1 1   15   14   38 o   6.8350   1.8220   8.2270   2.7230   5.4440   2.4210 2.783000 3.644000 
1 1 1   15   14   39 o   10.980   1.7800   9.2510   2.8850   12.700   2.0870 -3.448000 3.561000 
1 1 1   15   14   40 o   42.300   0.5652   42.960   0.8499   41.640   0.7452 1.318000 1.130000 
1 1 1   15   14   41 o   18.870   1.0150   18.360   1.4730   19.380   1.3960 -1.014000 2.030000 
1 1 1   15   14   42 o   41.470   0.5240   42.820   0.7314   40.120   0.7506 2.695000 1.048000 
1 1 1   15   14   43 o   29.640   0.6800   29.820   0.9529   29.470   0.9703 0.3474000 1.360000 
1 1 1   15   14   44 o   30.640   0.6640   29.840   0.9652   31.440   0.9122 -1.598000 1.328000 
1 1 1   15   14   45 o   12.310   1.6130   10.810   2.5180   13.820   2.0160 -3.013000 3.225000 
1 1 1   15   14   46 o   40.060   0.5424   40.360   0.7650   39.750   0.7692 0.6088000 1.085000 
1 1 1   15   14   47 o   47.170   0.4982   47.790   0.7063   46.550   0.7029 1.238000 0.9965000 
1 1 1   15   14   48 o   22.460   0.8797   22.040   1.2800   22.870   1.2080 -0.8345000 1.759000 
1 1 1   15   14   49 o   20.850   0.9177   20.140   1.3350   21.570   1.2600 -1.424000 1.835000 
1 1 1   15   14   50 o   10.610   1.6900   12.210   2.1420   9.0150   2.6140 3.193000 3.380000 
1 1 1   15   14   51 o   19.070   0.9645   19.370   1.3460   18.770   1.3820 0.6006000 1.929000 
1 1 1   15   14   52 o   32.360   0.6709   32.570   0.8394   32.160   1.0470 0.4077000 1.342000 
1 1 1   15   14   53 o   12.080   1.5210   10.680   2.3800   13.480   1.8950 -2.801000 3.043000 
1 1 1   15   14   55 o   18.110   1.1280   20.810   1.2210   15.410   1.8970 5.407000 2.256000 
1 1 1   15   14   56 o   12.070   1.4190   14.480   1.5950   9.6520   2.3480 4.831000 2.838000 
1 1 1   15   14   57 o   5.1160   1.5490   5.2300   2.2050   5.0010   2.1750 0.2290000 3.097000 
1 1 1   15   14   58 o   12.070   1.7520   14.910   1.8590   9.2280   2.9700 5.681000 3.504000 
1 1 1   15   14   59 o   20.820   0.8928   21.540   1.2060   20.090   1.3170 1.451000 1.786000 
1 1 1   15   14   60 o   9.5620   1.6400   9.0220   2.4290   10.100   2.2060 -1.081000 3.281000 
1 1 1   15   14   61 o   6.8890   1.9480   5.7890   2.5810   7.9890   2.9180 -2.199000 3.896000 
1 1 1   15   15    0 o  100.100   0.9998  100.100   0.9998  100.100   0.9998 0.000000 0.000000 
1 1 1   15   15    1 o   75.680   0.6012   75.680   0.6012   75.680   0.6012 0.000000 0.000000 
1 1 1   15   15    2 o  101.300   0.7170  101.300   0.7170  101.300   0.7170 0.000000 0.000000 
1 1 1   15   15    3 o  130.700   0.8738  130.700   0.8738  130.700   0.8738 0.000000 0.000000 
1 1 1   15   15    4 f  121.400   0.8199  121.400   0.8199  121.400   0.8199 0.000000 0.000000 
1 1 1   15   15    5 o   45.480   0.6015   45.480   0.6015   45.480   0.6015 0.000000 0.000000 
1 1 1   15   15    6 o   15.560   1.3460   15.560   1.3460   15.560   1.3460 0.000000 0.000000 
1 1 1   15   15    7 o   13.010   1.7230   13.010   1.7230   13.010   1.7230 0.000000 0.000000 
1 1 1   15   15    8 o   54.270   0.5951   54.270   0.5951   54.270   0.5951 0.000000 0.000000 
1 1 1   15   15    9 o   15.170   1.5240   15.170   1.5240   15.170   1.5240 0.000000 0.000000 
1 1 1   15   15   10 o   64.340   0.5964   64.340   0.5964   64.340   0.5964 0.000000 0.000000 
1 1 1   15   15   11 f   57.590   0.5918   57.590   0.5918   57.590   0.5918 0.000000 0.000000 
1 1 1   15   15   12 f   26.250   1.0080   26.250   1.0080   26.250   1.0080 0.000000 0.000000 
1 1 1   15   15   13 o   97.760   0.8119   97.760   0.8119   97.760   0.8119 0.000000 0.000000 
1 1 1   15   15   14 o  140.700   0.9309  140.700   0.9309  140.700   0.9309 0.000000 0.000000 
1 1 1   15   15   15 o   19.000   1.2470   19.000   1.2470   19.000   1.2470 0.000000 0.000000 
1 1 1   15   15   16 o   43.610   0.7820   43.610   0.7820   43.610   0.7820 0.000000 0.000000 
1 1 1   15   15   17 o   66.930   0.6079   66.930   0.6079   66.930   0.6079 0.000000 0.000000 
1 1 1   15   15   18 o   6.2470   2.5430   6.2470   2.5430   6.2470   2.5430 0.000000 0.000000 
1 1 1   15   15   19 o  230.900   1.4760  230.900   1.4760  230.900   1.4760 0.000000 0.000000 
1 1 1   15   15   20 o  162.000   1.2170  162.000   1.2170  162.000   1.2170 0.000000 0.000000 
1 1 1   15   15   21 o   57.090   0.7031   57.090   0.7031   57.090   0.7031 0.000000 0.000000 
1 1 1   15   15   22 o  211.000   1.2110  211.000   1.2110  211.000   1.2110 0.000000 0.000000 
1 1 1   15   15   23 o   3.8690   1.8840   3.8690   1.8840   3.8690   1.8840 0.000000 0.000000 
1 1 1   15   15   24 o  145.600   0.8562  145.600   0.8562  145.600   0.8562 0.000000 0.000000 
1 1 1   15   15   25 o   49.670   0.7566   49.670   0.7566   49.670   0.7566 0.000000 0.000000 
1 1 1   15   15   26 o   21.680   1.0660   21.680   1.0660   21.680   1.0660 0.000000 0.000000 
1 1 1   15   15   27 o   93.780   0.6808   93.780   0.6808   93.780   0.6808 0.000000 0.000000 
1 1 1   15   15   28 o   80.650   0.6379   80.650   0.6379   80.650   0.6379 0.000000 0.000000 
1 1 1   15   15   29 o   10.720   2.3660   10.720   2.3660   10.720   2.3660 0.000000 0.000000 
1 1 1   15   15   30 o   31.140   0.8818   31.140   0.8818   31.140   0.8818 0.000000 0.000000 
1 1 1   15   15   31 o   18.860   1.4430   18.860   1.4430   18.860   1.4430 0.000000 0.000000 
1 1 1   15   15   32 o   8.7490   2.9150   8.7490   2.9150   8.7490   2.9150 0.000000 0.000000 
1 1 1   15   15   33 o   27.530   0.9776   27.530   0.9776   27.530   0.9776 0.000000 0.000000 
1 1 1   15   15   34 o   77.360   0.6440   77.360   0.6440   77.360   0.6440 0.000000 0.000000 
1 1 1   15   15   35 o   65.910   0.6230   65.910   0.6230   65.910   0.6230 0.000000 0.000000 
1 1 1   15   15   36 o   49.780   0.9294   49.780   0.9294   49.780   0.9294 0.000000 0.000000 
1 1 1   15   15   37 o   20.440   1.3570   20.440   1.3570   20.440   1.3570 0.000000 0.000000 
1 1 1   15   15   38 o   5.4800   2.4280   5.4800   2.4280   5.4800   2.4280 0.000000 0.000000 
1 1 1   15   15   39 o   54.550   0.6594   54.550   0.6594   54.550   0.6594 0.000000 0.000000 
1 1 1   15   15   40 o   20.060   1.4020   20.060   1.4020   20.060   1.4020 0.000000 0.000000 
1 1 1   15   15   41 o   6.6950   2.6680   6.6950   2.6680   6.6950   2.6680 0.000000 0.000000 
1 1 1   15   15   42 o   5.8420   2.5360   5.8420   2.5360   5.8420   2.5360 0.000000 0.000000 
1 1 1   15   15   43 o   11.960   2.3560   11.960   2.3560   11.960   2.3560 0.000000 0.000000 
1 1 1   15   15   44 o   35.320   0.8559   35.320   0.8559   35.320   0.8559 0.000000 0.000000 
1 1 1   15   15   45 o   33.420   1.0410   33.420   1.0410   33.420   1.0410 0.000000 0.000000 
1 1 1   15   15   46 o   8.9260   3.0180   8.9260   3.0180   8.9260   3.0180 0.000000 0.000000 
1 1 1   15   15   47 o   5.5200   2.4600   5.5200   2.4600   5.5200   2.4600 0.000000 0.000000 
1 1 1   15   15   48 o   11.770   2.4290   11.770   2.4290   11.770   2.4290 0.000000 0.000000 
1 1 1   15   15   49 o   24.950   1.1370   24.950   1.1370   24.950   1.1370 0.000000 0.000000 
1 1 1   15   15   50 o   5.7350   2.4620   5.7350   2.4620   5.7350   2.4620 0.000000 0.000000 
1 1 1   15   15   51 o   9.0990   2.6440   9.0990   2.6440   9.0990   2.6440 0.000000 0.000000 
1 1 1   15   15   52 o   56.180   0.8502   56.180   0.8502   56.180   0.8502 0.000000 0.000000 
1 1 1   15   15   53 o   21.810   1.2520   21.810   1.2520   21.810   1.2520 0.000000 0.000000 
1 1 1   15   15   54 f   32.690   1.2750   32.690   1.2750   32.690   1.2750 0.000000 0.000000 
1 1 1   15   15   55 o   9.1490   2.6000   9.1490   2.6000   9.1490   2.6000 0.000000 0.000000 
1 1 1   15   15   56 o   4.5250   2.0860   4.5250   2.0860   4.5250   2.0860 0.000000 0.000000 
1 1 1   15   15   57 o   4.9630   2.2560   4.9630   2.2560   4.9630   2.2560 0.000000 0.000000 
1 1 1   15   15   58 o   18.500   1.0940   18.500   1.0940   18.500   1.0940 0.000000 0.000000 
1 1 1   15   15   59 o   5.2230   2.3360   5.2230   2.3360   5.2230   2.3360 0.000000 0.000000 
1 1 1   15   15   60 o   5.3270   2.3160   5.3270   2.3160   5.3270   2.3160 0.000000 0.000000 
1 1 1   16    0    0 o  100.100   0.9668  100.100   0.9668  100.100   0.9668 0.000000 0.000000 
1 1 1   16    0    1 o   44.470   0.4930   44.470   0.4930   44.470   0.4930 0.000000 0.000000 
1 1 1   16    0    2 o  125.000   0.8231  125.000   0.8231  125.000   0.8231 0.000000 0.000000 
1 1 1   16    0    3 o   59.780   0.5088   59.780   0.5088   59.780   0.5088 0.000000 0.000000 
1 1 1   16    0    4 o   47.000   0.4954   47.000   0.4954   47.000   0.4954 0.000000 0.000000 
1 1 1   16    0    5 o   54.990   0.4872   54.990   0.4872   54.990   0.4872 0.000000 0.000000 
1 1 1   16    0    6 o   5.4340   2.0660   5.4340   2.0660   5.4340   2.0660 0.000000 0.000000 
1 1 1   16    0    7 o  148.800   0.9653  148.800   0.9653  148.800   0.9653 0.000000 0.000000 
1 1 1   16    0    8 o   26.970   0.6501   26.970   0.6501   26.970   0.6501 0.000000 0.000000 
1 1 1   16    0    9 o   31.040   0.5888   31.040   0.5888   31.040   0.5888 0.000000 0.000000 
1 1 1   16    0   10 o  203.800   1.3030  203.800   1.3030  203.800   1.3030 0.000000 0.000000 
1 1 1   16    0   11 o   73.540   0.5555   73.540   0.5555   73.540   0.5555 0.000000 0.000000 
1 1 1   16    0   12 o   24.490   0.7070   24.490   0.7070   24.490   0.7070 0.000000 0.000000 
1 1 1   16    0   13 o   39.830   0.5276   39.830   0.5276   39.830   0.5276 0.000000 0.000000 
1 1 1   16    0   14 o  253.000   1.6090  253.000   1.6090  253.000   1.6090 0.000000 0.000000 
1 1 1   16    0   15 o  167.300   1.0800  167.300   1.0800  167.300   1.0800 0.000000 0.000000 
1 1 1   16    0   16 o  127.900   0.8445  127.900   0.8445  127.900   0.8445 0.000000 0.000000 
1 1 1   16    0   17 o   92.120   0.6467   92.120   0.6467   92.120   0.6467 0.000000 0.000000 
1 1 1   16    0   18 o  143.000   0.9316  143.000   0.9316  143.000   0.9316 0.000000 0.000000 
1 1 1   16    0   19 o   20.280   0.9013   20.280   0.9013   20.280   0.9013 0.000000 0.000000 
1 1 1   16    0   20 o   65.370   0.5478   65.370   0.5478   65.370   0.5478 0.000000 0.000000 
1 1 1   16    0   21 o  102.900   0.7086  102.900   0.7086  102.900   0.7086 0.000000 0.000000 
1 1 1   16    0   22 o  120.600   0.8081  120.600   0.8081  120.600   0.8081 0.000000 0.000000 
1 1 1   16    0   23 o   40.460   0.7141   40.460   0.7141   40.460   0.7141 0.000000 0.000000 
1 1 1   16    0   24 o   10.140   2.2600   10.140   2.2600   10.140   2.2600 0.000000 0.000000 
1 1 1   16    0   25 o  143.900   0.9438  143.900   0.9438  143.900   0.9438 0.000000 0.000000 
1 1 1   16    0   26 o   37.990   0.6872   37.990   0.6872   37.990   0.6872 0.000000 0.000000 
1 1 1   16    0   27 o  184.800   1.1910  184.800   1.1910  184.800   1.1910 0.000000 0.000000 
1 1 1   16    0   28 o   46.520   0.6154   46.520   0.6154   46.520   0.6154 0.000000 0.000000 
1 1 1   16    0   29 o   16.260   1.7770   16.260   1.7770   16.260   1.7770 0.000000 0.000000 
1 1 1   16    0   30 o   98.550   0.7025   98.550   0.7025   98.550   0.7025 0.000000 0.000000 
1 1 1   16    0   31 o   24.450   1.0080   24.450   1.0080   24.450   1.0080 0.000000 0.000000 
1 1 1   16    0   32 o   30.370   0.8398   30.370   0.8398   30.370   0.8398 0.000000 0.000000 
1 1 1   16    0   33 o   87.270   0.6537   87.270   0.6537   87.270   0.6537 0.000000 0.000000 
1 1 1   16    0   34 o   9.5590   2.4480   9.5590   2.4480   9.5590   2.4480 0.000000 0.000000 
1 1 1   16    0   35 o   12.360   1.9470   12.360   1.9470   12.360   1.9470 0.000000 0.000000 
1 1 1   16    0   36 f   31.080   0.7953   31.080   0.7953   31.080   0.7953 0.000000 0.000000 
1 1 1   16    0   37 o   9.8120   2.1160   9.8120   2.1160   9.8120   2.1160 0.000000 0.000000 
1 1 1   16    0   38 o   18.960   1.1360   18.960   1.1360   18.960   1.1360 0.000000 0.000000 
1 1 1   16    0   39 o   75.490   0.5509   75.490   0.5509   75.490   0.5509 0.000000 0.000000 
1 1 1   16    0   40 o   77.290   0.6140   77.290   0.6140   77.290   0.6140 0.000000 0.000000 
1 1 1   16    0   41 o   73.280   0.6049   73.280   0.6049   73.280   0.6049 0.000000 0.000000 
1 1 1   16    0   42 o   4.6920   2.1920   4.6920   2.1920   4.6920   2.1920 0.000000 0.000000 
1 1 1   16    0   43 o   54.930   0.5859   54.930   0.5859   54.930   0.5859 0.000000 0.000000 
1 1 1   16    0   44 o   19.420   1.1850   19.420   1.1850   19.420   1.1850 0.000000 0.000000 
1 1 1   16    0   45 o   50.820   0.5918   50.820   0.5918   50.820   0.5918 0.000000 0.000000 
1 1 1   16    0   46 o   4.6050   2.1060   4.6050   2.1060   4.6050   2.1060 0.000000 0.000000 
1 1 1   16    0   47 o   25.810   0.9552   25.810   0.9552   25.810   0.9552 0.000000 0.000000 
1 1 1   16    0   48 o   10.980   2.1850   10.980   2.1850   10.980   2.1850 0.000000 0.000000 
1 1 1   16    0   50 o   60.160   0.6374   60.160   0.6374   60.160   0.6374 0.000000 0.000000 
1 1 1   16    0   51 o   42.420   1.3460   42.420   1.3460   42.420   1.3460 0.000000 0.000000 
1 1 1   16    0   52 o   29.470   1.2730   29.470   1.2730   29.470   1.2730 0.000000 0.000000 
1 1 1   16    0   53 o   23.880   1.4590   23.880   1.4590   23.880   1.4590 0.000000 0.000000 
1 1 1   16    0   55 o   4.4760   2.1840   4.4760   2.1840   4.4760   2.1840 0.000000 0.000000 
1 1 1   16    0   56 o   7.4960   2.9740   7.4960   2.9740   7.4960   2.9740 0.000000 0.000000 
1 1 1   16    0   57 o   22.370   1.3610   22.370   1.3610   22.370   1.3610 0.000000 0.000000 
1 1 1   16    0   58 o   3.7480   1.8120   3.7480   1.8120   3.7480   1.8120 0.000000 0.000000 
1 1 1   16    0   59 o   20.920   1.0270   20.920   1.0270   20.920   1.0270 0.000000 0.000000 
1 1 1   16    0   60 o   4.7330   2.0730   4.7330   2.0730   4.7330   2.0730 0.000000 0.000000 
1 1 1   16    0   61 o   7.3030   2.6670   7.3030   2.6670   7.3030   2.6670 0.000000 0.000000 
1 1 1   16    0   62 o   8.1330   2.5730   8.1330   2.5730   8.1330   2.5730 0.000000 0.000000 
1 1 1   16    1    0 o   78.460   0.5736   78.460   0.5736   78.460   0.5736 0.000000 0.000000 
1 1 1   16    1    1 o  122.800   0.5726  123.300   0.8137  122.200   0.8058 1.119000 1.145000 
1 1 1   16    1    2 o   88.940   0.4403   89.290   0.6244   88.580   0.6209 0.7060000 0.8806000 
1 1 1   16    1    3 f  173.200   0.7874  172.800   1.1110  173.600   1.1160 -0.7564000 1.575000 
1 1 1   16    1    4 o  114.300   0.5391  114.500   0.7644  114.100   0.7603 0.4472000 1.078000 
1 1 1   16    1    5 o   77.790   0.3997   77.700   0.5673   77.880   0.5631 -0.1835000 0.7993000 
1 1 1   16    1    6 o   75.480   0.3949   75.270   0.5555   75.690   0.5614 -0.4272000 0.7898000 
1 1 1   16    1    7 o  160.700   0.7330  159.300   1.0280  162.100   1.0450 -2.782000 1.466000 
1 1 1   16    1    8 o   86.120   0.4297   85.720   0.6048   86.530   0.6106 -0.8125000 0.8594000 
1 1 1   16    1    9 o   8.0650   1.3530   6.9880   2.0210   9.1430   1.8000 -2.156000 2.706000 
1 1 1   16    1   10 o  112.000   0.5293  112.100   0.7497  111.800   0.7473 0.3347000 1.059000 
1 1 1   16    1   11 o   37.660   0.3783   36.630   0.5398   38.690   0.5302 -2.060000 0.7567000 
1 1 1   16    1   12 o   17.940   0.7068   17.830   0.9448   18.060   1.0510 -0.2273000 1.414000 
1 1 1   16    1   13 o   94.470   0.4630   94.790   0.6566   94.150   0.6530 0.6441000 0.9260000 
1 1 1   16    1   14 o  197.400   0.8931  197.400   1.2630  197.400   1.2630 -0.5554000E-02 1.786000 
1 1 1   16    1   15 o  143.600   0.6620  144.000   0.9392  143.100   0.9333 0.8928000 1.324000 
1 1 1   16    1   16 o   36.770   0.3946   37.310   0.5546   36.230   0.5614 1.081000 0.7892000 
1 1 1   16    1   17 o  224.200   1.0110  224.700   1.4330  223.600   1.4260 1.140000 2.022000 
1 1 1   16    1   18 o  125.100   0.5848  124.800   0.8255  125.400   0.8287 -0.6079000 1.170000 
1 1 1   16    1   19 o   41.830   0.4112   41.410   0.5492   42.250   0.6122 -0.8367000 0.8225000 
1 1 1   16    1   20 o  106.700   0.5134  107.300   0.7298  106.000   0.7224 1.301000 1.027000 
1 1 1   16    1   21 o  123.800   0.5821  122.800   0.8169  124.700   0.8295 -1.913000 1.164000 
1 1 1   16    1   22 o   89.550   0.4602   89.060   0.6456   90.050   0.6561 -0.9939000 0.9205000 
1 1 1   16    1   23 o  123.300   0.5822  123.100   0.8228  123.600   0.8238 -0.4446000 1.164000 
1 1 1   16    1   24 o   74.510   0.4521   74.760   0.6829   74.260   0.5926 0.4972000 0.9042000 
1 1 1   16    1   25 f   70.360   0.4478   69.130   0.6696   71.600   0.5947 -2.476000 0.8956000 
1 1 1   16    1   26 o   48.520   0.4240   48.340   0.5901   48.700   0.6090 -0.3689000 0.8480000 
1 1 1   16    1   27 o   20.700   0.8225   20.780   1.1520   20.620   1.1740 0.1541000 1.645000 
1 1 1   16    1   28 o   36.220   0.5059   36.270   0.7120   36.180   0.7188 0.9080000E-01 1.012000 
1 1 1   16    1   29 o   46.780   0.4394   46.950   0.6171   46.610   0.6256 0.3377000 0.8787000 
1 1 1   16    1   30 o   98.730   0.4968   98.700   0.7022   98.770   0.7030 -0.6808000E-01 0.9936000 
1 1 1   16    1   31 o   45.310   0.4464   44.590   0.6439   46.020   0.6183 -1.428000 0.8927000 
1 1 1   16    1   32 o   31.980   0.5613   31.450   0.7920   32.520   0.7957 -1.067000 1.123000 
1 1 1   16    1   33 o   46.810   0.4412   46.640   0.6268   46.980   0.6210 -0.3382000 0.8823000 
1 1 1   16    1   34 o   68.100   0.4209   67.980   0.5940   68.210   0.5966 -0.2306000 0.8419000 
1 1 1   16    1   35 o   32.580   0.5373   32.010   0.7618   33.150   0.7580 -1.141000 1.075000 
1 1 1   16    1   36 o   34.490   0.4950   35.240   0.7209   33.740   0.6784 1.494000 0.9899000 
1 1 1   16    1   37 o   45.250   0.4203   45.110   0.6331   45.380   0.5530 -0.2659000 0.8406000 
1 1 1   16    1   38 o   46.160   0.4406   45.890   0.6244   46.430   0.6219 -0.5410000 0.8813000 
1 1 1   16    1   39 o   33.280   0.5406   33.190   0.7562   33.380   0.7727 -0.1850000 1.081000 
1 1 1   16    1   40 o   80.390   0.4218   80.310   0.5638   80.470   0.6276 -0.1560000 0.8437000 
1 1 1   16    1   41 o   38.050   0.4983   37.860   0.6173   38.240   0.7823 -0.3887000 0.9965000 
1 1 1   16    1   42 o   22.630   0.7363   22.220   1.0610   23.050   1.0210 -0.8328000 1.473000 
1 1 1   16    1   43 o   27.160   0.6267   27.410   0.8841   26.910   0.8885 0.5072000 1.253000 
1 1 1   16    1   44 o   39.110   0.4715   38.970   0.6845   39.260   0.6486 -0.2824000 0.9430000 
1 1 1   16    1   45 o   59.070   0.4357   59.100   0.6545   59.040   0.5754 0.6357000E-01 0.8715000 
1 1 1   16    1   46 o   11.160   1.7970   9.9270   3.0770   12.390   1.8560 -2.466000 3.593000 
1 1 1   16    1   47 o   32.620   0.6434   32.910   1.0670   32.320   0.7196 0.5969000 1.287000 
1 1 1   16    1   48 o   36.210   0.6212   35.260   1.0150   37.160   0.7169 -1.905000 1.242000 
1 1 1   16    1   49 o   11.910   2.4840  ?   ?    11.910   2.4840      ?      ? 
1 1 1   16    1   50 o   37.080   0.4642   37.420   0.6337   36.750   0.6785 0.6719000 0.9284000 
1 1 1   16    1   51 o   14.470   1.4540   20.160   1.8440   8.7820   2.2490 11.38000 2.909000 
1 1 1   16    1   52 o   9.3720   2.3770   7.8770   3.0530   10.870   3.6440 -2.990000 4.754000 
1 1 1   16    1   53 o   6.8930   2.1120   5.4000   2.5150   8.3860   3.3930 -2.986000 4.224000 
1 1 1   16    1   54 o   20.480   1.3940   16.860   2.0220   24.090   1.9190 -7.235000 2.788000 
1 1 1   16    1   55 o   7.5390   2.0490   8.4490   2.9650   6.6300   2.8280 1.819000 4.098000 
1 1 1   16    1   56 o   10.040   1.9730   13.040   2.6590   7.0350   2.9150 6.006000 3.946000 
1 1 1   16    1   57 o   4.2540   1.4440   4.0820   2.0110   4.4270   2.0710 -0.3445000 2.887000 
1 1 1   16    1   58 o   4.9800   1.5900   5.7910   2.4960   4.1690   1.9700 1.622000 3.179000 
1 1 1   16    1   59 o   6.3830   1.7590   7.9710   2.7360   4.7950   2.2120 3.176000 3.518000 
1 1 1   16    1   60 o   4.3890   1.4640   3.9670   1.8890   4.8100   2.2370 -0.8431000 2.928000 
1 1 1   16    1   61 o   9.7330   1.6910   9.0340   2.2210   10.430   2.5500 -1.398000 3.382000 
1 1 1   16    1   62 o   10.920   1.4310   9.6490   1.9830   12.180   2.0620 -2.534000 2.861000 
1 1 1   16    2    0 o  154.100   0.9966  154.100   0.9966  154.100   0.9966 0.000000 0.000000 
1 1 1   16    2    1 o   58.640   0.3547   58.630   0.5076   58.650   0.4955 -0.1854000E-01 0.7093000 
1 1 1   16    2    2 o  134.300   0.6212  134.200   0.8776  134.400   0.8793 -0.1748000 1.242000 
1 1 1   16    2    3 f   35.050   0.3917   34.770   0.5599   35.330   0.5481 -0.5597000 0.7835000 
1 1 1   16    2    4 o   55.500   0.3505   55.940   0.4988   55.070   0.4926 0.8692000 0.7011000 
1 1 1   16    2    5 o   67.340   0.3749   67.350   0.5321   67.340   0.5283 0.1005000E-01 0.7498000 
1 1 1   16    2    6 o   80.780   0.4103   80.990   0.5806   80.570   0.5798 0.4279000 0.8206000 
1 1 1   16    2    7 o   58.140   0.3547   58.310   0.5019   57.980   0.5015 0.3295000 0.7095000 
1 1 1   16    2    8 o   32.210   0.4031   31.160   0.5756   33.270   0.5646 -2.105000 0.8063000 
1 1 1   16    2    9 o  106.200   0.5059  106.500   0.7180  105.800   0.7128 0.6610000 1.012000 
1 1 1   16    2   10 o   48.480   0.3542   49.350   0.5004   47.610   0.5013 1.740000 0.7083000 
1 1 1   16    2   11 o   87.240   0.4369   86.680   0.6148   87.790   0.6209 -1.110000 0.8738000 
1 1 1   16    2   12 o   63.460   0.3688   63.210   0.5212   63.710   0.5218 -0.5080000 0.7376000 
1 1 1   16    2   13 o  195.300   0.8844  195.800   1.2540  194.800   1.2480 0.9616000 1.769000 
1 1 1   16    2   14 o  233.600   1.0520  233.300   1.4860  233.900   1.4900 -0.5879000 2.104000 
1 1 1   16    2   15 o   30.560   0.4438   30.090   0.6322   31.020   0.6229 -0.9278000 0.8875000 
1 1 1   16    2   16 o   62.290   0.3724   62.770   0.5319   61.810   0.5214 0.9611000 0.7449000 
1 1 1   16    2   17 o  106.300   0.5103  106.000   0.7193  106.600   0.7241 -0.6030000 1.021000 
1 1 1   16    2   18 f  172.400   0.7853  172.400   1.1110  172.400   1.1110 0.3081000E-01 1.571000 
1 1 1   16    2   19 o   57.140   0.3745   57.200   0.5313   57.080   0.5278 0.1244000 0.7489000 
1 1 1   16    2   20 o   99.940   0.4882  100.400   0.6935   99.470   0.6874 0.9450000 0.9764000 
1 1 1   16    2   21 o   38.930   0.4283   39.280   0.6004   38.580   0.6110 0.6977000 0.8566000 
1 1 1   16    2   22 o   84.540   0.4418   84.170   0.6238   84.910   0.6258 -0.7340000 0.8836000 
1 1 1   16    2   23 o   86.440   0.4499   85.870   0.6336   87.010   0.6389 -1.144000 0.8998000 
1 1 1   16    2   24 o  102.100   0.5438  102.500   0.8236  101.700   0.7103 0.8002000 1.088000 
1 1 1   16    2   25 o   63.000   0.4388   62.930   0.5776   63.070   0.6608 -0.1433000 0.8776000 
1 1 1   16    2   26 o   50.810   0.4190   50.190   0.5991   51.430   0.5861 -1.244000 0.8381000 
1 1 1   16    2   27 f  187.900   0.8564  188.400   1.2140  187.400   1.2080 1.033000 1.713000 
1 1 1   16    2   28 o   45.200   0.4520   45.520   0.6382   44.870   0.6401 0.6561000 0.9039000 
1 1 1   16    2   29 o   74.920   0.4279   74.760   0.6043   75.080   0.6060 -0.3218000 0.8558000 
1 1 1   16    2   30 o   62.480   0.4162   62.270   0.5853   62.700   0.5917 -0.4238000 0.8323000 
1 1 1   16    2   31 o   6.4500   1.6480   8.4540   2.5540   4.4460   2.0850 4.008000 3.297000 
1 1 1   16    2   32 o   28.980   0.5975   28.550   0.8437   29.400   0.8463 -0.8493000 1.195000 
1 1 1   16    2   33 o   85.520   0.4356   85.730   0.6476   85.300   0.5827 0.4317000 0.8711000 
1 1 1   16    2   34 o   31.900   0.5350   32.120   0.7842   31.670   0.7281 0.4480000 1.070000 
1 1 1   16    2   35 o   39.000   0.5164   37.740   0.6845   40.260   0.7733 -2.522000 1.033000 
1 1 1   16    2   36 o   17.140   1.0560   19.320   1.3740   14.970   1.6040 4.358000 2.112000 
1 1 1   16    2   37 o   55.560   0.4191   55.320   0.5957   55.810   0.5896 -0.4894000 0.8381000 
1 1 1   16    2   38 o   55.610   0.4135   55.300   0.5877   55.930   0.5819 -0.6362000 0.8271000 
1 1 1   16    2   39 o   67.350   0.4232   67.440   0.6005   67.260   0.5964 0.1762000 0.8463000 
1 1 1   16    2   40 o   40.550   0.4720   40.240   0.6733   40.870   0.6616 -0.6242000 0.9439000 
1 1 1   16    2   41 o   15.100   1.1130   14.290   1.6780   15.910   1.4620 -1.619000 2.225000 
1 1 1   16    2   42 o   3.2820   1.6460  ?   ?    3.2820   1.6460      ?      ? 
1 1 1   16    2   43 o   28.720   0.5615   27.290   0.7724   30.140   0.8151 -2.845000 1.123000 
1 1 1   16    2   44 o   11.200   1.8430   10.600   3.0970   11.800   1.9980 -1.202000 3.686000 
1 1 1   16    2   45 o   26.070   0.8198   26.090   1.3700   26.050   0.9015 0.4236000E-01 1.640000 
1 1 1   16    2   46 o   14.840   1.4240   14.280   2.4440   15.390   1.4620 -1.109000 2.848000 
1 1 1   16    2   47 o   13.210   1.3220   13.150   2.0180   13.280   1.7090 -0.1278000 2.645000 
1 1 1   16    2   48 o   21.610   0.8624   20.970   1.3880   22.260   1.0240 -1.292000 1.725000 
1 1 1   16    2   49 o   30.090   0.7964   29.930   1.3570   30.260   0.8349 -0.3230000 1.593000 
1 1 1   16    2   50 o   43.540   0.4444   42.950   0.6033   44.130   0.6526 -1.188000 0.8888000 
1 1 1   16    2   51 o   29.330   0.8313  ?   ?    29.330   0.8313      ?      ? 
1 1 1   16    2   52 o   26.180   0.8771   25.450   1.4170   26.900   1.0340 -1.454000 1.754000 
1 1 1   16    2   53 o   8.3320   2.2350   6.0200   2.6790   10.640   3.5790 -4.625000 4.470000 
1 1 1   16    2   54 o   7.3170   3.2380  ?   ?    7.3170   3.2380      ?      ? 
1 1 1   16    2   55 o   18.910   1.5710   20.300   1.5440   17.520   2.7360 2.781000 3.141000 
1 1 1   16    2   56 o   4.4550   1.5330   4.1540   2.0490   4.7560   2.2820 -0.6027000 3.067000 
1 1 1   16    2   57 o   5.9270   1.6980   8.1410   2.8680   3.7120   1.8180 4.428000 3.395000 
1 1 1   16    2   58 o   7.2240   1.7750   9.0620   2.7000   5.3850   2.3060 3.677000 3.551000 
1 1 1   16    2   59 o   8.5530   1.9010   9.3860   2.6740   7.7200   2.7030 1.666000 3.802000 
1 1 1   16    2   60 o   4.4160   1.4840   3.7410   1.8530   5.0910   2.3170 -1.350000 2.967000 
1 1 1   16    2   61 o   10.320   1.6470   9.8540   2.0840   10.790   2.5520 -0.9318000 3.294000 
1 1 1   16    2   62 o   5.0970   1.5610   5.3050   2.1720   4.8900   2.2440 0.4159000 3.123000 
1 1 1   16    3    0 o  229.900   1.4630  229.900   1.4630  229.900   1.4630 0.000000 0.000000 
1 1 1   16    3    1 o  115.600   0.5441  114.600   0.7618  116.700   0.7771 -2.097000 1.088000 
1 1 1   16    3    2 o  174.100   0.7910  173.600   1.1160  174.500   1.1210 -0.9114000 1.582000 
1 1 1   16    3    3 o   47.890   0.3488   48.240   0.4856   47.530   0.5009 0.7100000 0.6976000 
1 1 1   16    3    4 o  113.500   0.5361  113.600   0.7597  113.400   0.7567 0.2146000 1.072000 
1 1 1   16    3    5 o   54.410   0.3553   53.910   0.5002   54.920   0.5048 -1.003000 0.7107000 
1 1 1   16    3    6 o   62.360   0.3624   61.050   0.5030   63.670   0.5218 -2.615000 0.7248000 
1 1 1   16    3    7 o   89.350   0.4412   89.240   0.6227   89.450   0.6251 -0.2104000 0.8823000 
1 1 1   16    3    8 o   68.710   0.3751   67.330   0.5250   70.090   0.5358 -2.755000 0.7502000 
1 1 1   16    3    9 o   39.910   0.4284   38.910   0.6129   40.910   0.5988 -2.002000 0.8568000 
1 1 1   16    3   10 f   56.120   0.3555   57.180   0.5064   55.060   0.4990 2.122000 0.7110000 
1 1 1   16    3   11 o   64.090   0.3712   64.090   0.5253   64.090   0.5245 -0.1144000E-02 0.7424000 
1 1 1   16    3   12 o  179.700   0.8166  179.600   1.1550  179.800   1.1550 -0.1544000 1.633000 
1 1 1   16    3   13 o   59.000   0.3651   58.900   0.5177   59.100   0.5150 -0.2074000 0.7302000 
1 1 1   16    3   14 o  152.200   0.6983  152.100   0.9870  152.300   0.9882 -0.2258000 1.397000 
1 1 1   16    3   15 o  118.100   0.5562  118.100   0.7869  118.100   0.7864 0.2251000E-01 1.112000 
1 1 1   16    3   16 o   28.410   0.4664   28.160   0.6719   28.670   0.6471 -0.5121000 0.9328000 
1 1 1   16    3   17 o   71.000   0.3919   71.490   0.5581   70.520   0.5503 0.9709000 0.7838000 
1 1 1   16    3   18 o  137.300   0.6355  137.300   0.8991  137.200   0.8984 0.1370000 1.271000 
1 1 1   16    3   19 o  135.600   0.6288  136.000   0.8928  135.100   0.8857 0.9149000 1.258000 
1 1 1   16    3   20 o  163.100   0.7457  163.200   1.0560  162.900   1.0540 0.3852000 1.491000 
1 1 1   16    3   21 o  149.500   0.6889  148.800   0.9698  150.200   0.9788 -1.380000 1.378000 
1 1 1   16    3   22 o   57.300   0.4020   56.660   0.5727   57.930   0.5642 -1.273000 0.8040000 
1 1 1   16    3   23 o  121.800   0.5768  122.600   0.8208  121.100   0.8107 1.526000 1.154000 
1 1 1   16    3   24 o  174.500   0.7975  174.500   1.1280  174.500   1.1280 0.5798000E-02 1.595000 
1 1 1   16    3   25 f   69.900   0.4130   70.590   0.5878   69.210   0.5804 1.382000 0.8261000 
1 1 1   16    3   26 o   32.360   0.5784   32.400   0.7646   32.330   0.8681 0.7787000E-01 1.157000 
1 1 1   16    3   27 o   57.830   0.4172   58.100   0.5954   57.560   0.5846 0.5438000 0.8344000 
1 1 1   16    3   28 o   34.840   0.5167   35.070   0.7294   34.610   0.7321 0.4605000 1.033000 
1 1 1   16    3   29 o  127.500   0.6030  126.300   0.8464  128.600   0.8591 -2.302000 1.206000 
1 1 1   16    3   30 o   57.730   0.3952   57.420   0.5829   58.040   0.5339 -0.6194000 0.7905000 
1 1 1   16    3   31 f   38.980   0.4635   38.250   0.6865   39.720   0.6228 -1.475000 0.9269000 
1 1 1   16    3   32 o   14.340   1.1240   14.670   1.6270   14.010   1.5510 0.6612000 2.248000 
1 1 1   16    3   33 o   97.750   0.4964   97.630   0.6998   97.870   0.7041 -0.2437000 0.9928000 
1 1 1   16    3   34 o   56.620   0.4235   56.580   0.5957   56.660   0.6021 -0.8250000E-01 0.8470000 
1 1 1   16    3   35 o   94.130   0.4841   93.070   0.6810   95.180   0.6881 -2.117000 0.9682000 
1 1 1   16    3   36 o   56.220   0.4459   57.130   0.6703   55.310   0.5881 1.823000 0.8917000 
1 1 1   16    3   37 o   9.5050   1.5460   6.3040   2.4800   12.700   1.8470 -6.401000 3.092000 
1 1 1   16    3   38 o   53.900   0.4219   53.380   0.5977   54.420   0.5957 -1.037000 0.8439000 
1 1 1   16    3   39 o   74.600   0.4334   74.880   0.6142   74.320   0.6116 0.5603000 0.8668000 
1 1 1   16    3   40 o   6.0990   1.6370   4.3310   2.0430   7.8670   2.5600 -3.536000 3.275000 
1 1 1   16    3   41 o   60.620   0.4617   60.580   0.7138   60.660   0.5859 -0.7488000E-01 0.9234000 
1 1 1   16    3   42 o   40.370   0.6207   39.780   0.9853   40.960   0.7552 -1.174000 1.241000 
1 1 1   16    3   43 o   5.0390   1.6600   6.4880   2.8080   3.5910   1.7720 2.898000 3.320000 
1 1 1   16    3   44 o   16.890   1.1450   15.630   1.8960   18.150   1.2840 -2.516000 2.290000 
1 1 1   16    3   45 o   12.680   1.3260   10.220   2.1180   15.140   1.5960 -4.925000 2.651000 
1 1 1   16    3   46 o   28.770   0.6128   28.140   0.9004   29.390   0.8315 -1.251000 1.226000 
1 1 1   16    3   47 o   24.200   0.7033   23.640   1.0520   24.770   0.9339 -1.124000 1.407000 
1 1 1   16    3   48 o   35.340   0.5831   34.620   0.9283   36.050   0.7061 -1.430000 1.166000 
1 1 1   16    3   49 o   53.960   0.5718   52.270   0.9378   55.650   0.6543 -3.380000 1.144000 
1 1 1   16    3   50 o   19.530   0.8303   20.190   1.0700   18.870   1.2700 1.322000 1.661000 
1 1 1   16    3   51 o   36.240   0.6852   37.010   1.1380   35.470   0.7631 1.542000 1.370000 
1 1 1   16    3   52 o   12.870   1.7750   15.920   2.3390   9.8110   2.6700 6.110000 3.550000 
1 1 1   16    3   53 o   25.160   0.8742   25.430   1.3450   24.880   1.1170 0.5513000 1.748000 
1 1 1   16    3   54 o   17.570   1.2240   16.020   2.1520   19.110   1.1670 -3.094000 2.449000 
1 1 1   16    3   55 o   25.840   0.8806   24.680   1.2570   27.000   1.2340 -2.323000 1.761000 
1 1 1   16    3   56 o   5.7200   1.7790   6.8050   2.7640   4.6350   2.2420 2.170000 3.559000 
1 1 1   16    3   57 o   8.2700   2.1660   7.4300   2.8120   9.1090   3.2960 -1.678000 4.332000 
1 1 1   16    3   58 o   15.390   1.5930   13.320   2.0700   17.460   2.4210 -4.139000 3.185000 
1 1 1   16    3   59 o   12.420   2.2290   12.420   2.2290  ?   ?       ?      ? 
1 1 1   16    3   60 o   15.780   1.3070   13.190   2.1050   18.370   1.5480 -5.182000 2.613000 
1 1 1   16    3   61 o   13.340   1.4150   12.780   1.9970   13.890   2.0060 -1.109000 2.830000 
1 1 1   16    3   62 o   6.4640   1.7020   7.0820   2.3040   5.8460   2.5050 1.235000 3.404000 
1 1 1   16    4    0 o  147.900   0.9595  147.900   0.9595  147.900   0.9595 0.000000 0.000000 
1 1 1   16    4    1 o   94.240   0.4597   94.850   0.6538   93.630   0.6463 1.217000 0.9193000 
1 1 1   16    4    2 o  223.900   1.0090  223.200   1.4220  224.700   1.4320 -1.547000 2.018000 
1 1 1   16    4    3 o  149.300   0.6846  149.200   0.9678  149.300   0.9686 -0.1131000 1.369000 
1 1 1   16    4    4 o   78.570   0.4046   78.170   0.5701   78.960   0.5743 -0.7908000 0.8092000 
1 1 1   16    4    5 o  102.100   0.4903  101.900   0.6925  102.300   0.6942 -0.3982000 0.9805000 
1 1 1   16    4    6 o   27.920   0.4504   27.890   0.6382   27.940   0.6356 -0.5051000E-01 0.9007000 
1 1 1   16    4    7 o   46.600   0.3706   46.320   0.5567   46.870   0.4893 -0.5504000 0.7411000 
1 1 1   16    4    8 o   70.750   0.3825   70.250   0.5407   71.260   0.5411 -1.013000 0.7650000 
1 1 1   16    4    9 o   84.670   0.4266   84.370   0.6000   84.970   0.6065 -0.5997000 0.8531000 
1 1 1   16    4   10 f  119.500   0.5608  120.900   0.8015  118.100   0.7848 2.732000 1.122000 
1 1 1   16    4   11 o   24.350   0.5104   24.760   0.6999   23.930   0.7432 0.8330000 1.021000 
1 1 1   16    4   12 o  193.100   0.8750  193.500   1.2400  192.600   1.2350 0.8841000 1.750000 
1 1 1   16    4   13 o  198.400   0.8981  199.200   1.2750  197.600   1.2650 1.595000 1.796000 
1 1 1   16    4   14 o   61.130   0.3720   61.240   0.5257   61.030   0.5265 0.2132000 0.7440000 
1 1 1   16    4   15 o  129.100   0.6009  129.100   0.8498  129.100   0.8498 -0.4730000E-03 1.202000 
1 1 1   16    4   16 o   85.590   0.4345   85.850   0.6153   85.330   0.6136 0.5149000 0.8690000 
1 1 1   16    4   17 o  148.000   0.6813  147.700   0.9621  148.200   0.9650 -0.4724000 1.363000 
1 1 1   16    4   18 o  108.700   0.5200  108.100   0.7324  109.200   0.7385 -1.137000 1.040000 
1 1 1   16    4   19 o   77.450   0.4134   77.110   0.5822   77.780   0.5869 -0.6631000 0.8267000 
1 1 1   16    4   20 o  177.500   0.8082  177.200   1.1410  177.700   1.1450 -0.5196000 1.616000 
1 1 1   16    4   21 o  150.500   0.6931  150.600   0.9810  150.400   0.9795 0.1946000 1.386000 
1 1 1   16    4   22 o  145.800   0.6744  145.300   0.9507  146.400   0.9569 -1.032000 1.349000 
1 1 1   16    4   23 o  147.300   0.6813  148.000   0.9679  146.600   0.9591 1.376000 1.363000 
1 1 1   16    4   24 o  153.200   0.7072  152.700   0.9965  153.800   1.0040 -1.154000 1.414000 
1 1 1   16    4   25 o  105.000   0.5165  104.800   0.7284  105.200   0.7324 -0.4143000 1.033000 
1 1 1   16    4   26 o   82.540   0.4804   83.230   0.7269   81.850   0.6282 1.382000 0.9608000 
1 1 1   16    4   27 o  107.700   0.4996  106.800   0.7409  108.500   0.6704 -1.648000 0.9992000 
1 1 1   16    4   28 o   66.620   0.4020   66.880   0.6026   66.360   0.5323 0.5195000 0.8040000 
1 1 1   16    4   29 o   61.390   0.3953   60.730   0.5882   62.060   0.5284 -1.332000 0.7906000 
1 1 1   16    4   30 o   71.330   0.4269   70.670   0.5991   71.990   0.6082 -1.327000 0.8537000 
1 1 1   16    4   31 o   82.230   0.4492   81.610   0.6300   82.860   0.6405 -1.254000 0.8984000 
1 1 1   16    4   32 o   48.990   0.4420   48.780   0.6254   49.200   0.6248 -0.4163000 0.8840000 
1 1 1   16    4   33 o   91.020   0.4748   90.980   0.6691   91.060   0.6738 -0.7635000E-01 0.9496000 
1 1 1   16    4   34 o   42.440   0.4629   41.920   0.6606   42.960   0.6485 -1.032000 0.9257000 
1 1 1   16    4   35 o   82.480   0.4840   80.830   0.7260   84.130   0.6403 -3.308000 0.9680000 
1 1 1   16    4   36 f   7.6950   1.7930   7.5400   2.5260   7.8490   2.5460 -0.3095000 3.587000 
1 1 1   16    4   37 f   73.860   0.4294   73.440   0.6067   74.270   0.6078 -0.8246000 0.8588000 
1 1 1   16    4   38 o   66.030   0.4660   65.950   0.7214   66.110   0.5901 -0.1588000 0.9320000 
1 1 1   16    4   39 o   71.320   0.4719   72.120   0.7321   70.510   0.5956 1.610000 0.9438000 
1 1 1   16    4   40 o   45.660   0.4954   45.310   0.7700   46.000   0.6235 -0.6899000 0.9908000 
1 1 1   16    4   41 o   63.320   0.5266   63.260   0.8722   63.380   0.5904 -0.1240000 1.053000 
1 1 1   16    4   42 o   36.470   0.6058   35.890   0.8829   37.050   0.8298 -1.161000 1.212000 
1 1 1   16    4   43 o   35.310   0.5878   35.240   0.9187   35.370   0.7336 -0.1299000 1.176000 
1 1 1   16    4   44 o   22.880   0.7532   22.590   1.1060   23.170   1.0220 -0.5837000 1.506000 
1 1 1   16    4   45 o   40.050   0.4587   40.200   0.6211   39.910   0.6751 0.2928000 0.9173000 
1 1 1   16    4   46 o   26.390   0.6377   24.910   0.9115   27.870   0.8921 -2.958000 1.275000 
1 1 1   16    4   47 o   20.970   0.8212   20.580   1.0940   21.370   1.2250 -0.7907000 1.642000 
1 1 1   16    4   48 o   14.260   1.7010   7.7210   3.0720   20.800   1.4640 -13.08000 3.403000 
1 1 1   16    4   49 o   40.620   0.5216   40.710   0.8055   40.540   0.6628 0.1677000 1.043000 
1 1 1   16    4   50 o   6.1670   1.6970   6.2750   2.4150   6.0590   2.3860 0.2163000 3.394000 
1 1 1   16    4   51 f   45.340   0.5997   45.230   0.9768   45.450   0.6959 -0.2286000 1.199000 
1 1 1   16    4   52 o   23.000   0.9621   22.440   1.6280   23.560   1.0260 -1.118000 1.924000 
1 1 1   16    4   53 f   15.400   1.3160   15.880   2.1240   14.930   1.5530 0.9428000 2.632000 
1 1 1   16    4   54 o   7.8490   2.5510  ?   ?    7.8490   2.5510      ?      ? 
1 1 1   16    4   55 o   9.2680   1.7960   7.9940   2.9350   10.540   2.0710 -2.548000 3.593000 
1 1 1   16    4   56 o   15.370   1.3740   13.400   2.3440   17.350   1.4340 -3.951000 2.748000 
1 1 1   16    4   57 o   24.760   1.0540   24.290   1.2540   25.240   1.6950 -0.9451000 2.108000 
1 1 1   16    4   58 o   7.7210   2.1090   7.8400   2.7540   7.6030   3.1940 0.2372000 4.217000 
1 1 1   16    4   59 o   7.8240   2.0990   6.5170   2.6290   9.1310   3.2730 -2.614000 4.198000 
1 1 1   16    4   60 o   10.590   1.8380   10.080   2.6590   11.100   2.5380 -1.021000 3.676000 
1 1 1   16    4   61 f   6.7870   1.7360   4.3750   2.0870   9.1990   2.7750 -4.824000 3.472000 
1 1 1   16    4   62 o   15.770   1.2120   14.940   1.7230   16.610   1.7060 -1.660000 2.425000 
1 1 1   16    5    0 o   76.290   0.5642   76.290   0.5642   76.290   0.5642 0.000000 0.000000 
1 1 1   16    5    1 f   47.470   0.3551   47.380   0.4942   47.560   0.5101 -0.1858000 0.7103000 
1 1 1   16    5    2 f  243.500   1.0950  243.200   1.5470  243.900   1.5510 -0.6085000 2.190000 
1 1 1   16    5    3 o  142.500   0.6557  142.300   0.9256  142.700   0.9289 -0.4274000 1.311000 
1 1 1   16    5    4 f   52.140   0.3828   53.320   0.5841   50.960   0.4951 2.366000 0.7657000 
1 1 1   16    5    5 o  154.700   0.7086  155.300   1.0060  154.000   0.9980 1.318000 1.417000 
1 1 1   16    5    6 o   71.520   0.3877   72.370   0.5549   70.670   0.5414 1.698000 0.7753000 
1 1 1   16    5    7 o   78.170   0.4047   78.430   0.5736   77.910   0.5710 0.5240000 0.8093000 
1 1 1   16    5    8 o   46.780   0.3624   48.430   0.5113   45.140   0.5136 3.285000 0.7247000 
1 1 1   16    5    9 o  181.200   0.8226  181.400   1.1650  181.000   1.1620 0.3841000 1.645000 
1 1 1   16    5   10 o   81.510   0.4173   82.110   0.5947   80.910   0.5857 1.194000 0.8347000 
1 1 1   16    5   11 o   59.010   0.3646   59.780   0.5199   58.240   0.5112 1.542000 0.7291000 
1 1 1   16    5   12 o  154.700   0.7092  155.200   1.0060  154.200   0.9997 1.043000 1.418000 
1 1 1   16    5   13 o  133.000   0.6178  132.800   0.8728  133.200   0.8745 -0.3799000 1.236000 
1 1 1   16    5   14 o  161.800   0.7396  162.000   1.0470  161.600   1.0450 0.3849000 1.479000 
1 1 1   16    5   15 o  156.600   0.7171  156.500   1.0140  156.700   1.0150 -0.1499000 1.434000 
1 1 1   16    5   16 o  124.400   0.5827  124.200   0.8224  124.600   0.8257 -0.4018000 1.165000 
1 1 1   16    5   17 o  143.100   0.6603  143.300   0.9351  142.800   0.9326 0.4690000 1.321000 
1 1 1   16    5   18 o  147.400   0.6793  146.600   0.9552  148.300   0.9661 -1.680000 1.359000 
1 1 1   16    5   19 o  107.600   0.5168  107.300   0.7292  107.800   0.7326 -0.4701000 1.034000 
1 1 1   16    5   20 o   67.840   0.3933   67.830   0.5484   67.860   0.5640 -0.3250000E-01 0.7867000 
1 1 1   16    5   21 o  123.300   0.5815  124.100   0.8278  122.400   0.8170 1.670000 1.163000 
1 1 1   16    5   22 o   73.520   0.4177   73.650   0.5930   73.390   0.5884 0.2636000 0.8354000 
1 1 1   16    5   23 o  149.100   0.6889  148.900   0.9740  149.200   0.9744 -0.2331000 1.378000 
1 1 1   16    5   24 o   95.000   0.4575   94.530   0.6789   95.470   0.6133 -0.9426000 0.9149000 
1 1 1   16    5   25 o  196.200   0.8454  195.000   1.2540  197.300   1.1340 -2.235000 1.691000 
1 1 1   16    5   26 o   62.090   0.4126   62.800   0.5823   61.390   0.5847 1.409000 0.8252000 
1 1 1   16    5   27 o   49.710   0.4350   49.970   0.6023   49.450   0.6279 0.5125000 0.8701000 
1 1 1   16    5   28 o   60.620   0.4234   60.200   0.5947   61.040   0.6028 -0.8427000 0.8468000 
1 1 1   16    5   29 o   59.200   0.4168   59.550   0.5835   58.860   0.5953 0.6905000 0.8336000 
1 1 1   16    5   30 o   66.390   0.4165   66.090   0.5854   66.700   0.5925 -0.6051000 0.8329000 
1 1 1   16    5   31 o   33.340   0.5456   34.330   0.7332   32.350   0.8083 1.983000 1.091000 
1 1 1   16    5   32 o   57.930   0.4244   57.500   0.5966   58.360   0.6039 -0.8627000 0.8488000 
1 1 1   16    5   33 f   34.310   0.5357   35.010   0.7357   33.620   0.7789 1.396000 1.071000 
1 1 1   16    5   34 o   23.630   0.7113   23.360   0.9724   23.900   1.0380 -0.5447000 1.423000 
1 1 1   16    5   35 o   58.510   0.4668   58.460   0.7220   58.560   0.5921 -0.9112000E-01 0.9337000 
1 1 1   16    5   36 o   50.110   0.4850   50.390   0.7542   49.830   0.6100 0.5598000 0.9700000 
1 1 1   16    5   37 o   94.840   0.5312   94.230   0.8077   95.450   0.6903 -1.215000 1.062000 
1 1 1   16    5   38 o   34.990   0.5921   34.720   0.9389   35.250   0.7217 -0.5311000 1.184000 
1 1 1   16    5   39 o   64.280   0.4636   63.570   0.7135   64.990   0.5921 -1.412000 0.9272000 
1 1 1   16    5   40 f   90.620   0.5188   91.040   0.7948   90.200   0.6671 0.8428000 1.038000 
1 1 1   16    5   41 o   37.410   0.5883   38.450   0.9180   36.370   0.7360 2.081000 1.177000 
1 1 1   16    5   42 o   21.500   0.8809   18.540   1.3000   24.450   1.1890 -5.913000 1.762000 
1 1 1   16    5   43 o   32.790   0.5558   33.850   0.7636   31.740   0.8079 2.115000 1.112000 
1 1 1   16    5   44 f   21.880   0.7951   23.060   1.0930   20.700   1.1550 2.360000 1.590000 
1 1 1   16    5   45 o   39.510   0.5296   40.470   0.7913   38.560   0.7040 1.902000 1.059000 
1 1 1   16    5   46 o   5.3210   1.6360   6.0890   2.4930   4.5540   2.1190 1.535000 3.272000 
1 1 1   16    5   47 o   31.890   0.5842   30.400   0.7882   33.380   0.8624 -2.982000 1.168000 
1 1 1   16    5   48 o   53.480   0.4091   53.620   0.5576   53.340   0.5987 0.2819000 0.8182000 
1 1 1   16    5   49 o   31.840   0.5565   31.830   0.7915   31.840   0.7824 -0.3618000E-02 1.113000 
1 1 1   16    5   50 o   8.4600   1.7000   7.4430   2.4590   9.4770   2.3470 -2.035000 3.399000 
1 1 1   16    5   51 o   33.120   0.5794   33.820   0.7581   32.410   0.8765 1.407000 1.159000 
1 1 1   16    5   52 o   25.320   0.8417   25.700   1.4120   24.950   0.9170 0.7508000 1.683000 
1 1 1   16    5   53 o   23.780   0.8270   23.640   1.4360   23.920   0.8209 -0.2826000 1.654000 
1 1 1   16    5   54 o   23.140   1.0110   19.510   1.7190   26.780   1.0640 -7.275000 2.022000 
1 1 1   16    5   55 o   9.3240   1.8210   7.0120   2.8860   11.640   2.2230 -4.625000 3.643000 
1 1 1   16    5   56 o   12.740   1.6780   8.9610   3.0070   16.520   1.4910 -7.563000 3.356000 
1 1 1   16    5   57 o   25.370   0.8127   24.980   1.2350   25.750   1.0560 -0.7629000 1.625000 
1 1 1   16    5   58 o   18.570   1.4290   18.800   1.4950   18.340   2.4350 0.4617000 2.857000 
1 1 1   16    5   59 o   13.750   1.8160   13.140   2.0230   14.370   3.0170 -1.226000 3.633000 
1 1 1   16    5   60 o   8.8890   2.1620   7.5030   2.7410   10.280   3.3430 -2.773000 4.323000 
1 1 1   16    5   61 o   6.5620   1.9480   6.7380   2.6660   6.3860   2.8420 0.3514000 3.897000 
1 1 1   16    5   62 o   12.970   1.5090   12.330   2.1610   13.610   2.1080 -1.286000 3.019000 
1 1 1   16    6    0 o   59.410   0.5038   59.410   0.5038   59.410   0.5038 0.000000 0.000000 
1 1 1   16    6    1 o  125.500   0.5851  125.400   0.8269  125.500   0.8280 -0.9563000E-01 1.170000 
1 1 1   16    6    2 o  197.800   0.8946  197.600   1.2640  198.000   1.2660 -0.3842000 1.789000 
1 1 1   16    6    3 o  193.500   0.8763  193.400   1.2380  193.700   1.2400 -0.2492000 1.753000 
1 1 1   16    6    4 o  168.900   0.7700  169.700   1.0940  168.100   1.0840 1.660000 1.540000 
1 1 1   16    6    5 o   69.190   0.3838   68.610   0.5372   69.770   0.5482 -1.155000 0.7675000 
1 1 1   16    6    6 o  116.400   0.5487  117.300   0.7818  115.400   0.7700 1.859000 1.097000 
1 1 1   16    6    7 o   61.230   0.3658   60.800   0.5205   61.650   0.5142 -0.8497000 0.7316000 
1 1 1   16    6    8 o  149.200   0.6854  150.600   0.9780  147.800   0.9605 2.734000 1.371000 
1 1 1   16    6    9 o  190.000   0.8612  190.300   1.2200  189.700   1.2160 0.6459000 1.722000 
1 1 1   16    6   10 o  195.900   0.8874  195.600   1.2530  196.300   1.2570 -0.7606000 1.775000 
1 1 1   16    6   11 o  153.900   0.7059  154.500   1.0020  153.200   0.9945 1.281000 1.412000 
1 1 1   16    6   12 o   62.510   0.3732   63.320   0.5296   61.710   0.5260 1.609000 0.7465000 
1 1 1   16    6   13 o   95.420   0.4697   95.390   0.6634   95.450   0.6652 -0.6334000E-01 0.9395000 
1 1 1   16    6   14 o  153.500   0.7046  153.300   0.9956  153.800   0.9972 -0.5525000 1.409000 
1 1 1   16    6   15 o  130.600   0.6087  130.400   0.8601  130.800   0.8615 -0.4336000 1.217000 
1 1 1   16    6   16 o  188.900   0.8577  189.400   1.2160  188.500   1.2100 0.8662000 1.715000 
1 1 1   16    6   17 o   91.660   0.5284   91.800   0.7484   91.520   0.7460 0.2843000 1.057000 
1 1 1   16    6   18 o  137.600   0.6370  137.400   0.8998  137.700   0.9020 -0.2922000 1.274000 
1 1 1   16    6   19 o  136.100   0.6322  136.000   0.8934  136.300   0.8947 -0.3307000 1.264000 
1 1 1   16    6   20 o   62.570   0.3691   63.120   0.5472   62.030   0.4956 1.090000 0.7382000 
1 1 1   16    6   21 o  150.100   0.6575  150.600   0.9826  149.700   0.8740 0.9248000 1.315000 
1 1 1   16    6   22 f   64.560   0.3869   64.690   0.5740   64.440   0.5189 0.2588000 0.7738000 
1 1 1   16    6   23 o   67.240   0.4529   67.670   0.6852   66.810   0.5925 0.8629000 0.9059000 
1 1 1   16    6   24 o  128.600   0.6063  128.300   0.8558  128.800   0.8591 -0.4903000 1.213000 
1 1 1   16    6   25 o   69.150   0.4187   69.850   0.5927   68.450   0.5916 1.396000 0.8374000 
1 1 1   16    6   26 o   70.570   0.4207   70.730   0.5899   70.400   0.5999 0.3292000 0.8413000 
1 1 1   16    6   27 o   94.280   0.4807   94.460   0.6799   94.110   0.6798 0.3472000 0.9615000 
1 1 1   16    6   28 o   59.420   0.4193   59.170   0.5870   59.670   0.5988 -0.4980000 0.8385000 
1 1 1   16    6   29 o   32.200   0.5755   34.320   0.7580   30.080   0.8662 4.237000 1.151000 
1 1 1   16    6   30 o   29.040   0.6185   28.610   0.8762   29.470   0.8733 -0.8553000 1.237000 
1 1 1   16    6   31 o   92.700   0.5203   92.040   0.7866   93.350   0.6811 -1.312000 1.041000 
1 1 1   16    6   32 o   55.050   0.4669   54.280   0.7188   55.820   0.5960 -1.541000 0.9338000 
1 1 1   16    6   33 o   63.320   0.4637   62.890   0.7074   63.750   0.5997 -0.8592000 0.9274000 
1 1 1   16    6   34 o   42.310   0.5263   43.180   0.8036   41.450   0.6797 1.735000 1.053000 
1 1 1   16    6   35 o   6.6820   1.7090   9.5440   2.8660   3.8200   1.8640 5.723000 3.419000 
1 1 1   16    6   36 o   47.430   0.4550   47.130   0.6708   47.730   0.6149 -0.6053000 0.9100000 
1 1 1   16    6   37 o  109.200   0.5413  108.200   0.7665  110.300   0.7646 -2.075000 1.083000 
1 1 1   16    6   38 o   38.080   0.5751   37.190   0.9265   38.970   0.6815 -1.782000 1.150000 
1 1 1   16    6   39 o   76.070   0.4849   75.990   0.7483   76.140   0.6168 -0.1497000 0.9698000 
1 1 1   16    6   40 o   59.370   0.4711   59.500   0.7340   59.240   0.5907 0.2624000 0.9422000 
1 1 1   16    6   41 o   29.320   0.6337   29.580   0.9094   29.060   0.8828 0.5269000 1.267000 
1 1 1   16    6   42 o   17.310   1.0150   17.480   1.4700   17.140   1.3990 0.3369000 2.029000 
1 1 1   16    6   43 o   10.710   1.5870   13.520   1.8730   7.9110   2.5630 5.605000 3.174000 
1 1 1   16    6   44 o   39.070   0.4966   39.180   0.7119   38.950   0.6926 0.2277000 0.9933000 
1 1 1   16    6   45 o   24.440   0.7281   24.540   1.0220   24.350   1.0370 0.1903000 1.456000 
1 1 1   16    6   46 o   18.820   0.9451   17.780   1.4130   19.850   1.2560 -2.073000 1.890000 
1 1 1   16    6   47 o   28.760   0.6734   28.780   0.9205   28.740   0.9832 0.4448000E-01 1.347000 
1 1 1   16    6   48 o   41.000   0.4855   41.290   0.6931   40.720   0.6799 0.5649000 0.9709000 
1 1 1   16    6   49 o   13.160   1.3450   15.070   1.6360   11.250   2.1350 3.817000 2.689000 
1 1 1   16    6   50 o   7.5180   1.6700   7.0060   2.3720   8.0300   2.3500 -1.024000 3.339000 
1 1 1   16    6   51 o   33.120   0.5489   33.920   0.7307   32.310   0.8192 1.617000 1.098000 
1 1 1   16    6   52 o   10.560   1.8130   12.120   2.8970   8.9980   2.1800 3.120000 3.625000 
1 1 1   16    6   53 o   5.6150   1.7540   6.3510   2.7490   4.8790   2.1800 1.472000 3.508000 
1 1 1   16    6   54 o   16.890   1.1830   17.960   1.8520   15.810   1.4730 2.149000 2.366000 
1 1 1   16    6   55 o   32.160   0.7238   33.470   1.0920   30.860   0.9501 2.616000 1.448000 
1 1 1   16    6   56 o   27.050   1.0670  ?   ?    27.050   1.0670      ?      ? 
1 1 1   16    6   57 o   12.450   1.6290   12.110   2.5340   12.800   2.0480 -0.6879000 3.258000 
1 1 1   16    6   58 o   10.680   1.7770   10.310   2.6870   11.050   2.3250 -0.7484000 3.553000 
1 1 1   16    6   59 o   9.2360   1.8130   10.170   2.5570   8.3030   2.5710 1.865000 3.626000 
1 1 1   16    6   60 o   9.8340   2.2000   8.2380   2.7070   11.430   3.4680 -3.191000 4.400000 
1 1 1   16    6   61 o   7.8900   1.9790   4.6770   2.2050   11.100   3.2860 -6.426000 3.958000 
1 1 1   16    6   62 o   9.4120   2.0020   6.6880   2.6120   12.140   3.0360 -5.449000 4.005000 
1 1 1   16    7    0 o  101.800   0.6955  101.800   0.6955  101.800   0.6955 0.000000 0.000000 
1 1 1   16    7    1 o   84.170   0.4248   84.410   0.6011   83.920   0.6005 0.4864000 0.8496000 
1 1 1   16    7    2 o  202.300   0.9145  203.100   1.2980  201.500   1.2890 1.601000 1.829000 
1 1 1   16    7    3 o  137.000   0.6345  137.500   0.8998  136.500   0.8948 1.023000 1.269000 
1 1 1   16    7    4 o  104.900   0.5041  104.600   0.7110  105.300   0.7147 -0.7383000 1.008000 
1 1 1   16    7    5 o  101.700   0.4919  102.500   0.6995  101.000   0.6919 1.496000 0.9839000 
1 1 1   16    7    6 o   76.580   0.4047   76.870   0.5705   76.290   0.5741 0.5842000 0.8094000 
1 1 1   16    7    7 o  134.300   0.6228  134.700   0.8823  133.900   0.8791 0.7173000 1.246000 
1 1 1   16    7    8 o   62.770   0.4247   63.160   0.6025   62.380   0.5987 0.7732000 0.8494000 
1 1 1   16    7    9 o  152.800   0.7009  152.400   0.9891  153.200   0.9935 -0.7411000 1.402000 
1 1 1   16    7   10 o  129.700   0.6050  128.700   0.8499  130.700   0.8613 -1.936000 1.210000 
1 1 1   16    7   11 o   53.790   0.3672   53.310   0.5224   54.270   0.5163 -0.9589000 0.7345000 
1 1 1   16    7   12 o  106.900   0.5129  107.500   0.7287  106.400   0.7220 1.079000 1.026000 
1 1 1   16    7   13 o   98.790   0.4830   98.530   0.6817   99.060   0.6845 -0.5256000 0.9660000 
1 1 1   16    7   14 o  117.100   0.5535  117.300   0.7846  116.800   0.7810 0.4550000 1.107000 
1 1 1   16    7   15 o  156.700   0.7187  156.600   1.0170  156.800   1.0160 -0.1614000 1.437000 
1 1 1   16    7   16 o  293.800   1.2520  294.400   1.8690  293.200   1.6650 1.164000 2.503000 
1 1 1   16    7   17 o   30.030   0.4641   29.990   0.6922   30.070   0.6186 -0.8066000E-01 0.9283000 
1 1 1   16    7   18 o   57.290   0.3781   57.740   0.5298   56.840   0.5397 0.8986000 0.7563000 
1 1 1   16    7   19 o  130.000   0.6082  129.800   0.8594  130.300   0.8608 -0.4904000 1.216000 
1 1 1   16    7   20 o   59.520   0.3913   59.980   0.5504   59.070   0.5563 0.9024000 0.7826000 
1 1 1   16    7   21 o  119.000   0.5663  119.300   0.8005  118.800   0.8012 0.5746000 1.133000 
1 1 1   16    7   22 o   88.310   0.4571   87.660   0.6392   88.970   0.6536 -1.314000 0.9142000 
1 1 1   16    7   23 o  169.100   0.7743  169.100   1.0950  169.000   1.0950 0.5093000E-01 1.549000 
1 1 1   16    7   24 o  177.000   0.8090  177.500   1.1470  176.600   1.1410 0.8665000 1.618000 
1 1 1   16    7   25 o   29.380   0.6710   27.340   1.0550   31.420   0.8299 -4.084000 1.342000 
1 1 1   16    7   26 f   95.410   0.4847   96.090   0.6878   94.730   0.6832 1.363000 0.9694000 
1 1 1   16    7   27 o   87.620   0.5753   88.550   0.9483   86.690   0.6516 1.860000 1.151000 
1 1 1   16    7   28 f  103.700   0.5566  102.800   0.8393  104.600   0.7312 -1.754000 1.113000 
1 1 1   16    7   29 o  142.800   0.7204  142.100   1.0870  143.600   0.9455 -1.498000 1.441000 
1 1 1   16    7   30 o   54.760   0.4600   54.780   0.7016   54.750   0.5950 0.2736000E-01 0.9199000 
1 1 1   16    7   31 o   80.110   0.4492   80.260   0.6428   79.950   0.6276 0.3051000 0.8984000 
1 1 1   16    7   32 o   18.680   1.0140   16.840   1.6100   20.510   1.2320 -3.667000 2.028000 
1 1 1   16    7   33 o   13.610   1.3610   13.430   2.0370   13.790   1.8040 -0.3617000 2.721000 
1 1 1   16    7   34 o   47.970   0.4647   47.420   0.6868   48.510   0.6262 -1.087000 0.9294000 
1 1 1   16    7   35 o   23.070   0.7792   22.210   1.1890   23.920   1.0070 -1.703000 1.558000 
1 1 1   16    7   36 o   10.820   1.7960   10.360   2.8740   11.280   2.1530 -0.9195000 3.591000 
1 1 1   16    7   37 o   91.810   0.5903   90.200   0.9630   93.420   0.6831 -3.222000 1.181000 
1 1 1   16    7   38 o   15.480   1.3040   15.070   2.1270   15.890   1.5100 -0.8212000 2.608000 
1 1 1   16    7   39 o   34.640   0.6189   34.780   0.8919   34.500   0.8585 0.2730000 1.238000 
1 1 1   16    7   40 o   35.540   0.5374   35.070   0.7753   36.010   0.7444 -0.9359000 1.075000 
1 1 1   16    7   41 o   59.910   0.4649   59.850   0.6159   59.960   0.6966 -0.1104000 0.9298000 
1 1 1   16    7   42 o   28.180   0.7123   29.060   0.9084   27.300   1.0970 1.765000 1.425000 
1 1 1   16    7   43 o   19.240   0.9408   19.130   1.3390   19.350   1.3220 -0.2211000 1.882000 
1 1 1   16    7   44 o   10.280   1.7080   10.840   2.3580   9.7290   2.4710 1.110000 3.416000 
1 1 1   16    7   45 o   25.940   0.7043   24.430   1.0630   27.450   0.9245 -3.015000 1.409000 
1 1 1   16    7   46 o   46.460   0.4608   46.670   0.6507   46.240   0.6526 0.4328000 0.9216000 
1 1 1   16    7   47 o   19.130   0.9493   20.390   1.4320   17.880   1.2460 2.512000 1.899000 
1 1 1   16    7   48 o   59.100   0.4129   58.880   0.6178   59.320   0.5481 -0.4429000 0.8259000 
1 1 1   16    7   49 o   16.230   1.0710   16.300   1.5040   16.170   1.5260 0.1379000 2.143000 
1 1 1   16    7   50 o   3.9430   1.3270   4.1830   1.9550   3.7020   1.7950 0.4811000 2.654000 
1 1 1   16    7   51 o   17.980   0.8969   17.890   1.1500   18.070   1.3770 -0.1864000 1.794000 
1 1 1   16    7   52 o   37.810   0.4340   38.270   0.5694   37.350   0.6550 0.9265000 0.8679000 
1 1 1   16    7   53 o   20.180   0.9922   20.500   1.6540   19.860   1.0970 0.6411000 1.984000 
1 1 1   16    7   54 o   9.1990   2.4800  ?   ?    9.1990   2.4800      ?      ? 
1 1 1   16    7   55 o   24.990   0.8102   25.570   1.3530   24.400   0.8911 1.166000 1.620000 
1 1 1   16    7   56 o   13.870   1.6590   13.950   2.5300   13.790   2.1460 0.1540000 3.317000 
1 1 1   16    7   57 o   11.620   1.8010   11.470   2.6560   11.770   2.4340 -0.3018000 3.603000 
1 1 1   16    7   58 o   6.2540   2.6450  ?   ?    6.2540   2.6450      ?      ? 
1 1 1   16    7   59 o   24.010   0.8472   24.020   1.2470   24.000   1.1480 0.1682000E-01 1.694000 
1 1 1   16    7   60 o   5.4630   1.6920   5.5350   2.4450   5.3900   2.3390 0.1450000 3.384000 
1 1 1   16    7   61 o   7.6620   1.8140   7.9370   2.7800   7.3870   2.3330 0.5499000 3.629000 
1 1 1   16    7   62 o   6.3140   1.9470   5.6530   2.4630   6.9750   3.0160 -1.321000 3.894000 
1 1 1   16    8    0 o   58.240   0.5003   58.240   0.5003   58.240   0.5003 0.000000 0.000000 
1 1 1   16    8    1 o  108.900   0.5193  110.000   0.7414  107.800   0.7274 2.156000 1.039000 
1 1 1   16    8    2 o  195.100   0.8838  194.700   1.2470  195.600   1.2530 -0.8709000 1.768000 
1 1 1   16    8    3 o   88.750   0.4447   88.090   0.6266   89.410   0.6313 -1.323000 0.8895000 
1 1 1   16    8    4 o   46.780   0.3638   47.160   0.5178   46.390   0.5112 0.7682000 0.7276000 
1 1 1   16    8    5 o  137.300   0.6360  137.000   0.8974  137.600   0.9015 -0.6181000 1.272000 
1 1 1   16    8    6 o   47.040   0.3549   47.120   0.5032   46.970   0.5005 0.1509000 0.7097000 
1 1 1   16    8    7 f   49.110   0.4596   50.420   0.5990   47.810   0.6973 2.610000 0.9193000 
1 1 1   16    8    8 o  113.100   0.5367  113.000   0.7588  113.200   0.7591 -0.2097000 1.073000 
1 1 1   16    8    9 o   29.190   0.4567   28.510   0.6590   29.870   0.6324 -1.359000 0.9134000 
1 1 1   16    8   10 o  224.300   1.0120  223.800   1.4280  224.800   1.4340 -0.9363000 2.024000 
1 1 1   16    8   11 f   84.240   0.4115   84.090   0.6126   84.390   0.5495 -0.3049000 0.8230000 
1 1 1   16    8   12 o  114.000   0.5135  114.100   0.7663  113.900   0.6837 0.2105000 1.027000 
1 1 1   16    8   13 o   61.240   0.4081   61.960   0.6119   60.510   0.5401 1.455000 0.8162000 
1 1 1   16    8   14 o  112.900   0.5379  112.700   0.7596  113.200   0.7617 -0.5453000 1.076000 
1 1 1   16    8   15 o  117.300   0.6016  118.900   0.9190  115.700   0.7767 3.193000 1.203000 
1 1 1   16    8   16 o  225.600   1.0190  224.800   1.4350  226.500   1.4460 -1.666000 2.037000 
1 1 1   16    8   17 o   45.380   0.4024   44.500   0.5634   46.260   0.5746 -1.766000 0.8048000 
1 1 1   16    8   18 o  113.200   0.5404  113.500   0.7642  112.800   0.7643 0.7240000 1.081000 
1 1 1   16    8   19 o  122.100   0.5764  123.100   0.8193  121.200   0.8109 1.867000 1.153000 
1 1 1   16    8   20 f   65.520   0.4692   65.080   0.6577   65.960   0.6694 -0.8762000 0.9385000 
1 1 1   16    8   21 o   33.850   0.5626   32.830   0.8558   34.870   0.7306 -2.041000 1.125000 
1 1 1   16    8   22 o   72.880   0.4852   73.530   0.6899   72.230   0.6824 1.298000 0.9703000 
1 1 1   16    8   23 o   95.590   0.5271   97.130   0.8061   94.050   0.6795 3.075000 1.054000 
1 1 1   16    8   24 o  146.100   0.7331  145.200   1.1030  147.100   0.9654 -1.905000 1.466000 
1 1 1   16    8   25 o   89.650   0.5086   87.860   0.7645   91.440   0.6710 -3.579000 1.017000 
1 1 1   16    8   26 o  137.700   0.6453  137.100   0.9094  138.300   0.9157 -1.211000 1.291000 
1 1 1   16    8   27 o   62.330   0.4256   62.550   0.6163   62.100   0.5869 0.4488000 0.8511000 
1 1 1   16    8   28 o  106.800   0.5267  105.900   0.7424  107.700   0.7474 -1.788000 1.053000 
1 1 1   16    8   29 o   50.410   0.4782   48.310   0.7441   52.510   0.6008 -4.198000 0.9564000 
1 1 1   16    8   30 o   19.330   0.9540   18.150   1.4710   20.510   1.2150 -2.361000 1.908000 
1 1 1   16    8   31 o   66.360   0.4330   66.340   0.6244   66.370   0.6000 -0.2646000E-01 0.8659000 
1 1 1   16    8   32 o   20.590   0.8890   20.940   1.2920   20.250   1.2210 0.6835000 1.778000 
1 1 1   16    8   33 o   30.140   0.6334   29.470   0.9473   30.810   0.8411 -1.341000 1.267000 
1 1 1   16    8   34 o   37.380   0.7422   36.410   1.0980   38.350   0.9987 -1.947000 1.484000 
1 1 1   16    8   35 o   24.660   0.7927   25.830   1.1940   23.500   1.0440 2.334000 1.585000 
1 1 1   16    8   36 o   41.880   0.5317   42.280   0.8231   41.480   0.6733 0.7968000 1.063000 
1 1 1   16    8   37 o   46.340   0.4528   45.760   0.6520   46.910   0.6286 -1.147000 0.9056000 
1 1 1   16    8   38 o   61.050   0.4598   61.950   0.6112   60.150   0.6872 1.798000 0.9197000 
1 1 1   16    8   39 o   97.030   0.4995   97.300   0.7114   96.770   0.7013 0.5340000 0.9989000 
1 1 1   16    8   40 o   28.780   0.6871   29.540   1.0290   28.010   0.9104 1.523000 1.374000 
1 1 1   16    8   41 o   17.630   1.0340   19.810   1.2970   15.450   1.6090 4.361000 2.067000 
1 1 1   16    8   42 o   21.870   0.8313   22.640   1.1620   21.100   1.1890 1.534000 1.663000 
1 1 1   16    8   43 o   50.090   0.4500   50.940   0.6412   49.240   0.6315 1.707000 0.8999000 
1 1 1   16    8   44 o   30.490   0.6184   30.180   0.8741   30.800   0.8750 -0.6173000 1.237000 
1 1 1   16    8   45 o   23.280   0.7946   23.370   1.1110   23.200   1.1370 0.1645000 1.589000 
1 1 1   16    8   46 o   26.440   0.6610   26.460   0.9788   26.420   0.8885 0.3966000E-01 1.322000 
1 1 1   16    8   47 o   39.560   0.5605   38.120   0.8705   40.990   0.7065 -2.874000 1.121000 
1 1 1   16    8   48 o   43.240   0.4692   43.550   0.6987   42.920   0.6263 0.6284000 0.9383000 
1 1 1   16    8   49 o   11.500   1.5600   12.480   2.0500   10.510   2.3520 1.965000 3.120000 
1 1 1   16    8   50 o   9.8790   1.6960   9.8570   2.4160   9.9000   2.3810 -0.4245000E-01 3.392000 
1 1 1   16    8   51 o   36.960   0.4912   37.140   0.6960   36.780   0.6934 0.3623000 0.9825000 
1 1 1   16    8   52 o   26.750   0.5847   27.130   0.7829   26.380   0.8687 0.7559000 1.169000 
1 1 1   16    8   53 o   26.550   0.7784   26.250   1.2050   26.850   0.9852 -0.6074000 1.557000 
1 1 1   16    8   54 o   14.020   1.3610   13.580   2.0650   14.470   1.7740 -0.8875000 2.722000 
1 1 1   16    8   55 o   32.480   0.6887   32.640   1.1220   32.320   0.7988 0.3210000 1.377000 
1 1 1   16    8   56 o   11.890   1.7710   11.710   3.0300   12.060   1.8340 -0.3508000 3.542000 
1 1 1   16    8   57 o   7.3180   1.9760   8.7620   2.9630   5.8730   2.6150 2.890000 3.952000 
1 1 1   16    8   58 o   8.7810   1.9160   11.170   2.6870   6.3870   2.7330 4.786000 3.833000 
1 1 1   16    8   59 o   15.790   1.4180   16.010   1.9550   15.560   2.0560 0.4552000 2.837000 
1 1 1   16    8   60 o   6.5270   1.8860   7.2940   2.8190   5.7590   2.5060 1.535000 3.772000 
1 1 1   16    8   61 o   8.9290   1.7600   7.3210   2.7730   10.540   2.1690 -3.217000 3.520000 
1 1 1   16    8   62 o   5.5280   1.6750   6.1240   2.5810   4.9320   2.1350 1.192000 3.349000 
1 1 1   16    9    0 o   15.310   1.1150   15.310   1.1150   15.310   1.1150 0.000000 0.000000 
1 1 1   16    9    1 o   57.430   0.4546   58.160   0.5789   56.700   0.7012 1.456000 0.9093000 
1 1 1   16    9    2 o  147.800   0.6799  147.000   0.9564  148.700   0.9666 -1.705000 1.360000 
1 1 1   16    9    3 o  110.400   0.5272  109.600   0.7395  111.200   0.7516 -1.572000 1.054000 
1 1 1   16    9    4 o  189.800   0.8610  188.000   1.2060  191.600   1.2290 -3.635000 1.722000 
1 1 1   16    9    5 f  121.900   0.5728  121.800   0.8079  122.000   0.8122 -0.2727000 1.146000 
1 1 1   16    9    6 o   93.720   0.4637   93.290   0.6513   94.150   0.6602 -0.8646000 0.9274000 
1 1 1   16    9    7 o   73.720   0.4000   73.600   0.5632   73.840   0.5683 -0.2405000 0.8001000 
1 1 1   16    9    8 o  149.800   0.6893  150.500   0.9789  149.000   0.9708 1.510000 1.379000 
1 1 1   16    9    9 o   74.280   0.4090   74.110   0.5761   74.460   0.5806 -0.3538000 0.8180000 
1 1 1   16    9   10 o  136.200   0.6333  135.800   0.8917  136.700   0.8995 -0.9346000 1.267000 
1 1 1   16    9   11 o   96.420   0.4756   96.420   0.6713   96.430   0.6739 -0.8278000E-02 0.9512000 
1 1 1   16    9   12 o   58.360   0.4116   58.190   0.6223   58.540   0.5389 -0.3510000 0.8232000 
1 1 1   16    9   13 o   84.930   0.4729   84.110   0.7107   85.750   0.6241 -1.642000 0.9459000 
1 1 1   16    9   14 o  156.200   0.7743  155.300   1.1650  157.200   1.0200 -1.902000 1.549000 
1 1 1   16    9   15 o   28.300   0.5956   29.120   0.8113   27.480   0.8723 1.644000 1.191000 
1 1 1   16    9   16 o   82.350   0.4697   82.530   0.7132   82.170   0.6116 0.3588000 0.9395000 
1 1 1   16    9   17 o   78.650   0.5503   76.750   0.8461   80.540   0.7038 -3.791000 1.101000 
1 1 1   16    9   18 o   84.860   0.4802   85.510   0.7290   84.200   0.6252 1.312000 0.9604000 
1 1 1   16    9   19 o  152.900   0.7047  153.300   1.0000  152.400   0.9930 0.9553000 1.409000 
1 1 1   16    9   20 o   32.880   0.5427   33.530   0.7714   32.220   0.7636 1.309000 1.085000 
1 1 1   16    9   21 o  113.000   0.5447  113.100   0.7720  113.000   0.7686 0.1823000 1.089000 
1 1 1   16    9   22 o   72.680   0.5171   73.020   0.6134   72.350   0.8327 0.6698000 1.034000 
1 1 1   16    9   23 o   87.750   0.4636   87.580   0.6572   87.930   0.6541 -0.3417000 0.9273000 
1 1 1   16    9   24 o   92.590   0.4785   92.070   0.6773   93.110   0.6762 -1.042000 0.9571000 
1 1 1   16    9   25 o   57.940   0.4283   56.540   0.6164   59.340   0.5947 -2.805000 0.8565000 
1 1 1   16    9   26 o  110.500   0.5399  110.800   0.7680  110.200   0.7589 0.6357000 1.080000 
1 1 1   16    9   27 o   16.760   1.0740   17.480   1.5130   16.050   1.5230 1.436000 2.147000 
1 1 1   16    9   28 o   81.540   0.4507   81.460   0.6422   81.630   0.6327 -0.1706000 0.9015000 
1 1 1   16    9   29 f   42.770   0.4810   43.910   0.6870   41.630   0.6733 2.277000 0.9619000 
1 1 1   16    9   30 o   41.880   0.4949   41.140   0.7342   42.620   0.6638 -1.484000 0.9898000 
1 1 1   16    9   31 o   47.670   0.4618   46.690   0.6686   48.650   0.6371 -1.965000 0.9236000 
1 1 1   16    9   32 o   34.410   0.6093   34.530   0.9403   34.300   0.7752 0.2294000 1.219000 
1 1 1   16    9   33 o   87.370   0.5808   88.170   0.9578   86.560   0.6574 1.614000 1.162000 
1 1 1   16    9   34 f   88.790   0.6184   87.990   0.9639   89.580   0.7749 -1.587000 1.237000 
1 1 1   16    9   35 o   23.010   0.7908   23.090   1.1290   22.930   1.1080 0.1539000 1.582000 
1 1 1   16    9   36 o   31.030   0.5995   30.860   0.8455   31.210   0.8502 -0.3564000 1.199000 
1 1 1   16    9   37 o   37.450   0.5305   37.740   0.7567   37.160   0.7435 0.5815000 1.061000 
1 1 1   16    9   38 o   34.060   0.5592   34.340   0.7832   33.770   0.7984 0.5704000 1.118000 
1 1 1   16    9   39 f   51.440   0.4444   51.130   0.6328   51.740   0.6241 -0.6046000 0.8888000 
1 1 1   16    9   40 o   64.000   0.4320   64.900   0.6126   63.090   0.6094 1.814000 0.8641000 
1 1 1   16    9   41 o   16.320   1.3740   13.860   2.2370   18.790   1.5970 -4.926000 2.748000 
1 1 1   16    9   42 o   6.3280   1.7290   8.0340   2.7060   4.6210   2.1540 3.413000 3.459000 
1 1 1   16    9   43 o   19.360   0.8925   19.360   1.3470   19.360   1.1710 -0.2193000E-03 1.785000 
1 1 1   16    9   44 f   27.030   0.6693   25.240   1.0530   28.810   0.8271 -3.570000 1.339000 
1 1 1   16    9   45 o   27.880   0.6483   28.760   0.9420   27.010   0.8908 1.755000 1.297000 
1 1 1   16    9   46 o   25.800   0.6869   25.970   1.0270   25.630   0.9120 0.3366000 1.374000 
1 1 1   16    9   47 o   27.940   0.6879   26.720   1.0350   29.150   0.9070 -2.438000 1.376000 
1 1 1   16    9   48 o   19.310   1.0240   17.800   1.4820   20.820   1.4140 -3.022000 2.048000 
1 1 1   16    9   49 o   28.040   0.6603   28.170   0.9448   27.920   0.9227 0.2493000 1.321000 
1 1 1   16    9   50 o   18.110   0.9604   17.690   1.3990   18.530   1.3160 -0.8387000 1.921000 
1 1 1   16    9   51 o   23.080   0.7355   22.760   1.0710   23.410   1.0090 -0.6501000 1.471000 
1 1 1   16    9   52 o   24.940   0.6626   25.040   0.9531   24.840   0.9207 0.1997000 1.325000 
1 1 1   16    9   53 o   8.6390   1.6330   9.3410   2.1220   7.9380   2.4840 1.403000 3.267000 
1 1 1   16    9   54 o   19.540   0.9343   17.780   1.4200   21.300   1.2150 -3.514000 1.869000 
1 1 1   16    9   55 o   7.8240   1.5850   5.5290   2.4250   10.120   2.0400 -4.589000 3.169000 
1 1 1   16    9   56 o   11.980   1.7730   10.630   3.1280   13.330   1.6720 -2.699000 3.547000 
1 1 1   16    9   57 f   14.520   1.4530   13.260   2.5160   15.780   1.4540 -2.519000 2.906000 
1 1 1   16    9   58 o   7.7890   2.0540   8.5210   2.9580   7.0570   2.8520 1.464000 4.109000 
1 1 1   16    9   59 o   16.780   1.4210   16.190   2.0550   17.370   1.9630 -1.184000 2.841000 
1 1 1   16    9   60 o   10.640   1.9560   10.500   2.8220   10.770   2.7070 -0.2618000 3.911000 
1 1 1   16    9   61 o   9.4040   1.9020   9.8130   2.8220   8.9940   2.5500 0.8193000 3.803000 
1 1 1   16    9   62 o   10.720   1.6940   9.3570   2.7640   12.070   1.9600 -2.716000 3.388000 
1 1 1   16   10    0 o   4.0270   1.8510   4.0270   1.8510   4.0270   1.8510 0.000000 0.000000 
1 1 1   16   10    1 o  212.100   0.9586  213.000   1.3610  211.200   1.3500 1.792000 1.917000 
1 1 1   16   10    2 o   59.430   0.3822   59.430   0.5423   59.420   0.5387 0.1873000E-02 0.7643000 
1 1 1   16   10    3 o  121.200   0.5720  120.800   0.8062  121.600   0.8116 -0.8018000 1.144000 
1 1 1   16   10    4 o  159.500   0.7316  158.200   1.0270  160.700   1.0420 -2.538000 1.463000 
1 1 1   16   10    5 o   87.970   0.4499   88.620   0.6403   87.310   0.6321 1.308000 0.8998000 
1 1 1   16   10    6 o   52.100   0.4076   52.570   0.6306   51.630   0.5167 0.9410000 0.8153000 
1 1 1   16   10    7 o  160.000   0.7340  159.600   1.0350  160.400   1.0410 -0.7664000 1.468000 
1 1 1   16   10    8 o  104.700   0.5077  104.000   0.7138  105.400   0.7220 -1.348000 1.015000 
1 1 1   16   10    9 o   84.070   0.4376   83.900   0.6228   84.250   0.6150 -0.3424000 0.8753000 
1 1 1   16   10   10 o  142.200   0.6590  141.800   0.9311  142.600   0.9327 -0.7647000 1.318000 
1 1 1   16   10   11 o   67.780   0.3959   67.700   0.5642   67.860   0.5557 -0.1593000 0.7919000 
1 1 1   16   10   12 o   81.610   0.4303   80.940   0.6062   82.280   0.6108 -1.346000 0.8605000 
1 1 1   16   10   13 o   67.270   0.3933   67.040   0.5561   67.510   0.5562 -0.4738000 0.7865000 
1 1 1   16   10   14 o  178.600   0.8148  178.200   1.1510  178.900   1.1540 -0.7132000 1.630000 
1 1 1   16   10   15 o   80.590   0.4681   79.760   0.7072   81.420   0.6133 -1.660000 0.9361000 
1 1 1   16   10   16 o   93.530   0.4716   93.120   0.6675   93.940   0.6665 -0.8233000 0.9433000 
1 1 1   16   10   17 o  128.200   0.6034  126.900   0.8469  129.500   0.8599 -2.569000 1.207000 
1 1 1   16   10   18 o   51.440   0.4492   51.440   0.5824   51.430   0.6841 0.6645000E-02 0.8985000 
1 1 1   16   10   19 o  102.600   0.5090  103.200   0.7271  102.000   0.7125 1.157000 1.018000 
1 1 1   16   10   20 o   13.510   1.2480   12.720   1.9800   14.300   1.5190 -1.576000 2.495000 
1 1 1   16   10   21 o  126.700   0.5989  127.600   0.8528  125.900   0.8411 1.690000 1.198000 
1 1 1   16   10   22 o   37.740   0.5990   37.620   0.8637   37.860   0.8301 -0.2391000 1.198000 
1 1 1   16   10   23 o  153.600   0.7106  153.400   1.0050  153.900   1.0050 -0.4246000 1.421000 
1 1 1   16   10   24 o  125.400   0.5961  125.800   0.8467  125.000   0.8392 0.8477000 1.192000 
1 1 1   16   10   25 o   62.830   0.5227   61.580   0.6272   64.070   0.8364 -2.485000 1.045000 
1 1 1   16   10   26 o   97.480   0.4953   97.340   0.7041   97.610   0.6969 -0.2658000 0.9906000 
1 1 1   16   10   27 o   72.020   0.4277   71.470   0.6039   72.570   0.6059 -1.095000 0.8555000 
1 1 1   16   10   28 o   60.860   0.4284   60.610   0.6166   61.100   0.5949 -0.4833000 0.8567000 
1 1 1   16   10   29 o   52.710   0.4392   52.180   0.6384   53.230   0.6035 -1.058000 0.8784000 
1 1 1   16   10   30 o   50.690   0.4821   51.110   0.7316   50.260   0.6279 0.8478000 0.9641000 
1 1 1   16   10   31 o   28.180   0.7144   27.590   1.1100   28.780   0.8993 -1.181000 1.429000 
1 1 1   16   10   32 o   25.930   0.7722   24.860   1.2370   27.000   0.9241 -2.141000 1.544000 
1 1 1   16   10   33 o   57.980   0.4349   58.080   0.6153   57.890   0.6150 0.1957000 0.8699000 
1 1 1   16   10   34 o   47.380   0.4558   47.390   0.6537   47.370   0.6353 0.1651000E-01 0.9115000 
1 1 1   16   10   35 o   26.880   0.6923   27.410   0.9612   26.360   0.9965 1.049000 1.385000 
1 1 1   16   10   36 o   31.260   0.6112   31.450   0.8659   31.080   0.8629 0.3691000 1.222000 
1 1 1   16   10   37 o   41.670   0.4949   41.480   0.7104   41.860   0.6891 -0.3795000 0.9897000 
1 1 1   16   10   38 o   27.480   0.6775   26.730   0.9915   28.240   0.9237 -1.516000 1.355000 
1 1 1   16   10   39 o   62.310   0.4323   62.250   0.6144   62.370   0.6083 -0.1238000 0.8646000 
1 1 1   16   10   40 o   30.240   0.8046   31.820   0.9793   28.670   1.2770 3.154000 1.609000 
1 1 1   16   10   41 o   24.950   0.7751   24.880   1.0620   25.020   1.1290 -0.1424000 1.550000 
1 1 1   16   10   42 o   8.9970   1.8130   8.6220   2.6960   9.3720   2.4230 -0.7497000 3.625000 
1 1 1   16   10   43 o   55.350   0.4254   55.400   0.6340   55.310   0.5674 0.9197000E-01 0.8508000 
1 1 1   16   10   44 o   18.990   0.9348   17.790   1.4740   20.190   1.1500 -2.403000 1.870000 
1 1 1   16   10   45 o   48.750   0.4657   49.260   0.6629   48.240   0.6543 1.014000 0.9315000 
1 1 1   16   10   46 f   44.660   0.4876   44.840   0.6965   44.470   0.6826 0.3682000 0.9752000 
1 1 1   16   10   47 o   15.280   1.2340   15.260   1.7690   15.310   1.7210 -0.4454000E-01 2.468000 
1 1 1   16   10   48 o   32.000   0.6096   30.880   0.9148   33.120   0.8059 -2.238000 1.219000 
1 1 1   16   10   49 o   23.910   0.7589   24.500   1.0580   23.330   1.0880 1.176000 1.518000 
1 1 1   16   10   50 o   23.430   0.8814   26.260   1.1190   20.600   1.3620 5.664000 1.763000 
1 1 1   16   10   51 o   28.790   0.6230   28.270   0.9001   29.310   0.8617 -1.034000 1.246000 
1 1 1   16   10   52 o   6.6390   1.7750   6.5660   2.5150   6.7120   2.5070 -0.1464000 3.551000 
1 1 1   16   10   53 f   13.300   1.3470   13.790   1.7530   12.820   2.0460 0.9664000 2.694000 
1 1 1   16   10   54 o   6.2250   1.7100   5.9790   2.3690   6.4710   2.4670 -0.4926000 3.420000 
1 1 1   16   10   55 o   17.720   1.0030   17.770   1.5440   17.660   1.2810 0.1052000 2.006000 
1 1 1   16   10   56 o   17.090   1.0840   16.900   1.6410   17.270   1.4170 -0.3619000 2.168000 
1 1 1   16   10   57 o   8.1790   1.7760   5.8250   2.6270   10.530   2.3900 -4.707000 3.551000 
1 1 1   16   10   58 o   16.320   1.2540   15.230   2.1840   17.420   1.2300 -2.194000 2.507000 
1 1 1   16   10   59 o   5.0910   1.6980   4.6130   2.2490   5.5690   2.5430 -0.9567000 3.395000 
1 1 1   16   10   60 o   18.170   1.2290   19.150   1.6680   17.180   1.8070 1.967000 2.459000 
1 1 1   16   10   61 o   7.8920   1.7980   5.7350   2.5260   10.050   2.5600 -4.312000 3.596000 
1 1 1   16   11    0 o   49.140   0.5302   49.140   0.5302   49.140   0.5302 0.000000 0.000000 
1 1 1   16   11    1 o   93.530   0.4665   93.260   0.6563   93.810   0.6631 -0.5488000 0.9330000 
1 1 1   16   11    2 f   91.000   0.4592   90.600   0.6496   91.400   0.6493 -0.7911000 0.9185000 
1 1 1   16   11    3 o   64.730   0.3868   65.170   0.5477   64.290   0.5464 0.8885000 0.7736000 
1 1 1   16   11    4 o   84.860   0.4780   85.480   0.6281   84.240   0.7208 1.244000 0.9560000 
1 1 1   16   11    5 o  143.500   0.6653  143.200   0.9396  143.800   0.9422 -0.5863000 1.331000 
1 1 1   16   11    6 o  103.300   0.5030  103.100   0.7112  103.500   0.7115 -0.4747000 1.006000 
1 1 1   16   11    7 o   66.930   0.4244   66.680   0.6447   67.190   0.5521 -0.5096000 0.8488000 
1 1 1   16   11    8 o   73.250   0.4109   73.370   0.5820   73.130   0.5803 0.2378000 0.8218000 
1 1 1   16   11    9 o   43.930   0.4032   43.670   0.5677   44.190   0.5726 -0.5225000 0.8063000 
1 1 1   16   11   10 o   56.980   0.3871   57.380   0.5557   56.570   0.5390 0.8091000 0.7742000 
1 1 1   16   11   11 o   17.590   0.8035   16.990   1.1840   18.190   1.0860 -1.206000 1.607000 
1 1 1   16   11   12 o   31.150   0.5001   30.520   0.7170   31.770   0.6973 -1.243000 1.000000 
1 1 1   16   11   13 o  137.700   0.6922  137.300   1.0450  138.000   0.9076 -0.7278000 1.384000 
1 1 1   16   11   14 o  186.700   0.8498  186.700   1.2020  186.700   1.2010 0.2983000E-01 1.700000 
1 1 1   16   11   15 o  103.200   0.5071  102.300   0.7114  104.200   0.7228 -1.945000 1.014000 
1 1 1   16   11   16 o   75.610   0.4595   75.590   0.6060   75.640   0.6909 -0.5288000E-01 0.9190000 
1 1 1   16   11   17 o  217.000   0.9818  216.400   1.3850  217.600   1.3920 -1.226000 1.964000 
1 1 1   16   11   18 o  128.400   0.6074  128.000   0.8575  128.700   0.8605 -0.6760000 1.215000 
1 1 1   16   11   19 o  127.700   0.6039  128.000   0.8590  127.400   0.8489 0.5703000 1.208000 
1 1 1   16   11   20 o   63.580   0.4158   63.660   0.5997   63.500   0.5762 0.1630000 0.8316000 
1 1 1   16   11   21 o  149.900   0.6951  150.700   0.9893  149.000   0.9768 1.694000 1.390000 
1 1 1   16   11   22 o   38.150   0.5059   38.300   0.7198   37.990   0.7111 0.3076000 1.012000 
1 1 1   16   11   23 o   26.180   0.8713   24.320   1.4830   28.030   0.9148 -3.703000 1.743000 
1 1 1   16   11   24 o  129.500   0.6137  129.300   0.8685  129.700   0.8673 -0.4501000 1.227000 
1 1 1   16   11   25 o  150.600   0.6988  150.000   0.9856  151.200   0.9909 -1.192000 1.398000 
1 1 1   16   11   26 o   77.050   0.4438   76.830   0.6337   77.270   0.6214 -0.4416000 0.8875000 
1 1 1   16   11   27 o   53.230   0.4680   53.600   0.7116   52.870   0.6081 0.7289000 0.9360000 
1 1 1   16   11   28 o   20.330   0.9572   18.870   1.5500   21.780   1.1230 -2.911000 1.914000 
1 1 1   16   11   29 o   89.360   0.5154   88.920   0.7821   89.810   0.6716 -0.8909000 1.031000 
1 1 1   16   11   30 o   36.820   0.5253   36.820   0.7362   36.820   0.7495 0.1587000E-02 1.051000 
1 1 1   16   11   31 o   61.840   0.4248   61.810   0.5981   61.880   0.6035 -0.7105000E-01 0.8497000 
1 1 1   16   11   32 o   44.400   0.4690   44.730   0.6672   44.060   0.6594 0.6740000 0.9380000 
1 1 1   16   11   33 o   62.890   0.5236   59.360   0.8444   66.420   0.6194 -7.063000 1.047000 
1 1 1   16   11   34 o   25.480   0.7304   26.640   0.9801   24.330   1.0830 2.309000 1.461000 
1 1 1   16   11   35 o   30.980   0.6124   29.640   0.8935   32.320   0.8378 -2.672000 1.225000 
1 1 1   16   11   36 f   27.380   0.6789   27.670   0.9535   27.100   0.9666 0.5682000 1.358000 
1 1 1   16   11   37 o   26.220   0.7131   28.620   0.9130   23.820   1.0960 4.800000 1.426000 
1 1 1   16   11   38 o   28.500   0.6598   29.470   0.9214   27.540   0.9447 1.925000 1.320000 
1 1 1   16   11   39 o  128.800   0.5850  129.400   0.8758  128.100   0.7760 1.272000 1.170000 
1 1 1   16   11   40 o   16.700   1.0750   17.650   1.5140   15.750   1.5280 1.898000 2.150000 
1 1 1   16   11   41 o   63.390   0.4203   63.680   0.6279   63.100   0.5589 0.5820000 0.8406000 
1 1 1   16   11   42 o   23.540   0.8160   22.960   1.2150   24.130   1.0900 -1.175000 1.632000 
1 1 1   16   11   43 o   13.120   1.4640   12.980   2.1750   13.270   1.9600 -0.2909000 2.928000 
1 1 1   16   11   44 o   25.430   0.7578   24.390   1.1460   26.480   0.9922 -2.096000 1.516000 
1 1 1   16   11   45 o   20.330   0.9398   19.950   1.3850   20.700   1.2700 -0.7451000 1.880000 
1 1 1   16   11   46 o   61.570   0.4492   61.580   0.6412   61.560   0.6291 0.2181000E-01 0.8983000 
1 1 1   16   11   47 o   27.790   0.7008   28.230   0.9865   27.350   0.9955 0.8847000 1.402000 
1 1 1   16   11   48 o   25.300   0.7723   25.170   1.1020   25.420   1.0820 -0.2465000 1.545000 
1 1 1   16   11   49 o   27.230   0.6964   27.280   0.9915   27.190   0.9783 0.8628000E-01 1.393000 
1 1 1   16   11   50 o   28.490   0.7195   28.090   1.1190   28.900   0.9054 -0.8091000 1.439000 
1 1 1   16   11   51 o   30.250   0.6057   29.770   0.8838   30.720   0.8284 -0.9537000 1.211000 
1 1 1   16   11   52 o   6.1180   1.7440   6.5030   2.5330   5.7330   2.3980 0.7703000 3.488000 
1 1 1   16   11   53 o   15.470   1.0710   17.300   1.4040   13.640   1.6170 3.661000 2.142000 
1 1 1   16   11   54 o   8.1880   1.6910   6.3300   2.5280   10.050   2.2460 -3.716000 3.381000 
1 1 1   16   11   55 o   29.090   0.8164   33.140   1.1390   25.050   1.1700 8.094000 1.633000 
1 1 1   16   11   56 o   12.880   1.3530   13.880   1.9730   11.880   1.8520 1.997000 2.706000 
1 1 1   16   11   57 o   30.160   0.6365   30.230   0.9002   30.080   0.9002 0.1536000 1.273000 
1 1 1   16   11   58 o   5.3070   1.6490   5.2630   2.3340   5.3510   2.3300 -0.8789000E-01 3.298000 
1 1 1   16   11   59 o   14.750   1.5670   12.610   2.8570   16.890   1.2870 -4.277000 3.134000 
1 1 1   16   11   60 o   10.100   1.9670   11.840   2.6500   8.3500   2.9090 3.491000 3.934000 
1 1 1   16   11   61 o   7.3710   1.9290   6.2770   2.6450   8.4660   2.8080 -2.188000 3.858000 
1 1 1   16   12    0 o   40.410   0.5607   40.410   0.5607   40.410   0.5607 0.000000 0.000000 
1 1 1   16   12    1 o   13.810   1.0250   14.820   1.3090   12.810   1.5790 2.008000 2.051000 
1 1 1   16   12    2 o  152.900   0.7048  152.100   0.9917  153.700   1.0020 -1.615000 1.410000 
1 1 1   16   12    3 o  166.100   0.7619  165.600   1.0740  166.700   1.0810 -1.091000 1.524000 
1 1 1   16   12    4 o   45.600   0.4547   45.590   0.6498   45.610   0.6361 -0.1449000E-01 0.9093000 
1 1 1   16   12    5 o  127.700   0.6009  127.600   0.8509  127.800   0.8487 -0.1614000 1.202000 
1 1 1   16   12    6 o   68.940   0.4071   68.900   0.5793   68.980   0.5723 -0.8221000E-01 0.8143000 
1 1 1   16   12    7 o   80.780   0.4343   81.250   0.6171   80.310   0.6112 0.9345000 0.8686000 
1 1 1   16   12    8 o  224.400   1.0150  224.000   1.4330  224.800   1.4370 -0.7958000 2.029000 
1 1 1   16   12    9 o  185.400   0.8450  185.700   1.1970  185.200   1.1930 0.4872000 1.690000 
1 1 1   16   12   10 o  112.800   0.5885  112.200   0.8883  113.500   0.7723 -1.327000 1.177000 
1 1 1   16   12   11 o   19.290   0.7505   18.620   1.0900   19.950   1.0320 -1.324000 1.501000 
1 1 1   16   12   12 f  136.300   0.6362  135.800   0.8971  136.800   0.9024 -1.002000 1.272000 
1 1 1   16   12   13 f  143.100   0.6642  143.900   0.9450  142.300   0.9335 1.657000 1.328000 
1 1 1   16   12   14 o  131.400   0.6168  131.000   0.8710  131.800   0.8737 -0.7966000 1.234000 
1 1 1   16   12   15 o  116.100   0.5575  115.300   0.7836  117.000   0.7933 -1.690000 1.115000 
1 1 1   16   12   16 o   75.350   0.4272   76.420   0.6089   74.290   0.5992 2.123000 0.8543000 
1 1 1   16   12   17 o   58.150   0.4859   58.410   0.6911   57.890   0.6832 0.5175000 0.9718000 
1 1 1   16   12   18 o   69.580   0.4278   70.140   0.6173   69.030   0.5925 1.113000 0.8556000 
1 1 1   16   12   19 o  117.100   0.5656  117.300   0.8023  116.900   0.7974 0.4278000 1.131000 
1 1 1   16   12   20 o   66.740   0.4267   67.260   0.6108   66.210   0.5962 1.050000 0.8535000 
1 1 1   16   12   21 o  141.700   0.6613  142.200   0.9406  141.200   0.9297 0.9654000 1.323000 
1 1 1   16   12   22 o   78.740   0.4853   78.820   0.6434   78.660   0.7269 0.1588000 0.9707000 
1 1 1   16   12   23 o   38.790   0.5172   38.590   0.7602   38.980   0.7014 -0.3928000 1.034000 
1 1 1   16   12   24 o   51.150   0.5551   51.200   0.6383   51.100   0.9083 0.1060000 1.110000 
1 1 1   16   12   25 o  138.600   0.7029  138.100   1.0630  139.100   0.9204 -0.9780000 1.406000 
1 1 1   16   12   26 o   11.470   1.7080   8.7720   2.9380   14.160   1.7440 -5.390000 3.417000 
1 1 1   16   12   27 o  103.200   0.5564  101.900   0.8363  104.600   0.7342 -2.787000 1.113000 
1 1 1   16   12   28 o   32.070   0.5900   31.270   0.8777   32.870   0.7887 -1.599000 1.180000 
1 1 1   16   12   29 o  166.700   0.7682  167.500   1.0920  165.900   1.0810 1.584000 1.536000 
1 1 1   16   12   30 o   70.850   0.4381   70.960   0.6141   70.740   0.6249 0.2139000 0.8761000 
1 1 1   16   12   31 o  109.700   0.5407  108.600   0.7587  110.800   0.7705 -2.136000 1.081000 
1 1 1   16   12   32 o   22.800   0.9203   27.080   1.1350   18.530   1.4490 8.550000 1.841000 
1 1 1   16   12   33 o  131.400   0.6255  131.700   0.8850  131.200   0.8840 0.4569000 1.251000 
1 1 1   16   12   34 o   23.980   0.7903   23.510   1.1330   24.450   1.1020 -0.9425000 1.581000 
1 1 1   16   12   35 o   76.540   0.4490   76.310   0.6311   76.760   0.6388 -0.4469000 0.8980000 
1 1 1   16   12   36 o   41.320   0.4701   42.310   0.6984   40.330   0.6294 1.986000 0.9401000 
1 1 1   16   12   37 o   66.350   0.4389   65.670   0.6264   67.030   0.6149 -1.367000 0.8778000 
1 1 1   16   12   38 o   42.720   0.4763   42.800   0.7122   42.640   0.6326 0.1578000 0.9526000 
1 1 1   16   12   39 o   36.460   0.6075   36.460   0.9253   36.460   0.7874 -0.1423000E-02 1.215000 
1 1 1   16   12   40 o   20.120   1.0420   18.380   1.5210   21.860   1.4250 -3.473000 2.084000 
1 1 1   16   12   41 o   36.550   0.5703   37.330   0.8012   35.770   0.8119 1.562000 1.141000 
1 1 1   16   12   42 o   36.780   0.5571   36.600   0.8031   36.960   0.7723 -0.3562000 1.114000 
1 1 1   16   12   43 o   18.930   1.0090   18.930   1.4590   18.930   1.3930 0.3958000E-02 2.017000 
1 1 1   16   12   44 o   15.550   1.2770   14.480   1.9750   16.620   1.6210 -2.147000 2.555000 
1 1 1   16   12   45 o   28.180   0.7180   29.520   0.9925   26.850   1.0380 2.665000 1.436000 
1 1 1   16   12   46 f   47.360   0.4953   47.280   0.7008   47.450   0.7000 -0.1746000 0.9905000 
1 1 1   16   12   47 o   14.830   1.3210   15.790   1.7530   13.870   1.9770 1.924000 2.642000 
1 1 1   16   12   48 o   27.440   0.7092   28.660   0.9803   26.220   1.0250 2.443000 1.418000 
1 1 1   16   12   49 o   19.110   1.0280   16.580   1.6220   21.650   1.2640 -5.073000 2.056000 
1 1 1   16   12   50 o   25.170   0.8922   26.560   1.4190   23.780   1.0810 2.783000 1.784000 
1 1 1   16   12   51 o   28.130   0.6613   27.930   0.9500   28.340   0.9201 -0.4085000 1.323000 
1 1 1   16   12   52 o   19.140   0.9118   18.230   1.3360   20.050   1.2410 -1.815000 1.824000 
1 1 1   16   12   53 o   7.0240   1.7990   7.3640   2.5970   6.6830   2.4900 0.6808000 3.598000 
1 1 1   16   12   54 o   24.940   0.7957   27.420   1.1820   22.460   1.0660 4.951000 1.591000 
1 1 1   16   12   55 o   4.0410   1.3870   3.8560   1.9000   4.2250   2.0200 -0.3694000 2.773000 
1 1 1   16   12   56 f   7.5810   1.7730   7.6550   2.4210   7.5080   2.5900 0.1475000 3.545000 
1 1 1   16   12   57 o   8.1780   1.7340   9.4110   2.5580   6.9440   2.3410 2.467000 3.468000 
1 1 1   16   12   58 o   8.0570   1.9190   8.1110   2.7230   8.0020   2.7060 0.1094000 3.839000 
1 1 1   16   12   59 o   13.610   1.3270   13.220   2.0110   14.000   1.7310 -0.7875000 2.654000 
1 1 1   16   12   60 o   12.550   1.5370   12.630   2.6080   12.460   1.6260 0.1671000 3.074000 
1 1 1   16   12   61 o   8.5490   2.0420   7.9840   2.9030   9.1150   2.8720 -1.131000 4.084000 
1 1 1   16   13    0 o   6.4400   2.2850   6.4400   2.2850   6.4400   2.2850 0.000000 0.000000 
1 1 1   16   13    1 o   72.560   0.4128   72.660   0.5753   72.460   0.5920 0.1915000 0.8255000 
1 1 1   16   13    2 o   83.690   0.4413   83.610   0.6260   83.760   0.6221 -0.1496000 0.8826000 
1 1 1   16   13    3 o   68.040   0.4472   68.680   0.6800   67.390   0.5809 1.285000 0.8944000 
1 1 1   16   13    4 o  282.400   1.2690  281.500   1.7890  283.300   1.8010 -1.815000 2.539000 
1 1 1   16   13    5 o   79.400   0.4302   79.070   0.6106   79.730   0.6062 -0.6597000 0.8604000 
1 1 1   16   13    6 o   71.740   0.4150   71.980   0.5910   71.500   0.5828 0.4838000 0.8300000 
1 1 1   16   13    7 o  100.000   0.5004  100.100   0.7106   99.970   0.7047 0.1410000 1.001000 
1 1 1   16   13    8 o  244.000   1.1010  243.500   1.5540  244.400   1.5590 -0.8218000 2.202000 
1 1 1   16   13    9 o  132.000   0.6215  131.300   0.8747  132.800   0.8833 -1.509000 1.243000 
1 1 1   16   13   10 o   42.840   0.4302   42.670   0.6268   43.010   0.5895 -0.3409000 0.8604000 
1 1 1   16   13   11 f   57.450   0.3958   57.460   0.5661   57.440   0.5533 0.2724000E-01 0.7916000 
1 1 1   16   13   12 o   60.710   0.4603   60.130   0.6518   61.290   0.6502 -1.153000 0.9206000 
1 1 1   16   13   13 o   78.480   0.4708   77.240   0.7107   79.730   0.6178 -2.484000 0.9416000 
1 1 1   16   13   14 f  153.200   0.7085  153.000   1.0020  153.400   1.0020 -0.3980000 1.417000 
1 1 1   16   13   15 o  126.200   0.5993  125.000   0.8412  127.400   0.8539 -2.461000 1.199000 
1 1 1   16   13   16 o   18.810   0.8873   19.680   1.2150   17.950   1.2930 1.737000 1.775000 
1 1 1   16   13   17 o  210.400   0.9539  209.500   1.3440  211.200   1.3540 -1.604000 1.908000 
1 1 1   16   13   18 f   29.920   0.6514   29.620   0.9437   30.230   0.8981 -0.6047000 1.303000 
1 1 1   16   13   19 o  126.100   0.6005  126.100   0.8510  126.100   0.8476 0.4303000E-02 1.201000 
1 1 1   16   13   20 o   35.120   0.5987   34.910   0.9165   35.340   0.7706 -0.4311000 1.197000 
1 1 1   16   13   21 o   45.550   0.4641   45.310   0.6779   45.790   0.6339 -0.4841000 0.9281000 
1 1 1   16   13   22 o  190.500   0.9374  190.700   1.4180  190.400   1.2260 0.3333000 1.875000 
1 1 1   16   13   23 o   44.930   0.5169   44.760   0.8021   45.090   0.6521 -0.3243000 1.034000 
1 1 1   16   13   24 o   46.880   0.5044   46.970   0.7591   46.800   0.6644 0.1759000 1.009000 
1 1 1   16   13   25 o   43.630   0.4699   43.810   0.6579   43.450   0.6713 0.3620000 0.9399000 
1 1 1   16   13   26 o   47.360   0.5044   48.940   0.6486   45.780   0.7726 3.159000 1.009000 
1 1 1   16   13   27 o  147.200   0.6857  148.100   0.9739  146.400   0.9656 1.621000 1.371000 
1 1 1   16   13   28 o   57.510   0.4364   57.580   0.6136   57.440   0.6207 0.1393000 0.8728000 
1 1 1   16   13   29 f   29.060   0.6724   30.310   0.9182   27.810   0.9825 2.501000 1.345000 
1 1 1   16   13   30 o   50.750   0.4570   51.390   0.6339   50.100   0.6585 1.294000 0.9141000 
1 1 1   16   13   31 o   29.110   0.6321   28.250   0.8923   29.960   0.8955 -1.712000 1.264000 
1 1 1   16   13   32 o   13.190   1.8210   12.430   2.4150   13.950   2.7250 -1.515000 3.641000 
1 1 1   16   13   33 o  130.100   0.5898  130.600   0.8817  129.500   0.7835 1.076000 1.180000 
1 1 1   16   13   34 o   29.410   0.6218   29.240   0.9299   29.590   0.8257 -0.3481000 1.244000 
1 1 1   16   13   35 o   85.360   0.4457   84.750   0.6644   85.970   0.5941 -1.226000 0.8913000 
1 1 1   16   13   36 o   4.2060   1.4320   4.9230   2.2690   3.4900   1.7460 1.432000 2.863000 
1 1 1   16   13   37 o   58.110   0.4499   57.750   0.6417   58.470   0.6307 -0.7181000 0.8998000 
1 1 1   16   13   38 o   29.510   0.6595   29.200   0.9405   29.820   0.9247 -0.6141000 1.319000 
1 1 1   16   13   39 o   54.790   0.5868   53.490   0.9818   56.080   0.6429 -2.587000 1.174000 
1 1 1   16   13   40 o   30.000   0.7339   31.230   0.9083   28.770   1.1530 2.469000 1.468000 
1 1 1   16   13   41 o   15.330   1.2690   15.950   1.7320   14.700   1.8560 1.248000 2.539000 
1 1 1   16   13   42 o   22.670   0.8747   22.600   1.2570   22.740   1.2160 -0.1468000 1.749000 
1 1 1   16   13   43 o   33.930   0.6261   34.040   0.9029   33.830   0.8675 0.2043000 1.252000 
1 1 1   16   13   44 o   12.170   1.6810   11.450   2.5670   12.900   2.1720 -1.450000 3.362000 
1 1 1   16   13   45 o   29.280   0.7017   29.920   0.9849   28.640   0.9997 1.283000 1.403000 
1 1 1   16   13   46 o   33.230   0.6327   33.480   0.9056   32.980   0.8840 0.4918000 1.265000 
1 1 1   16   13   47 o   24.970   0.8001   25.310   1.1430   24.630   1.1200 0.6767000 1.600000 
1 1 1   16   13   48 o   27.600   0.7434   28.290   1.0470   26.910   1.0560 1.378000 1.487000 
1 1 1   16   13   49 o   24.340   0.7939   24.050   1.1430   24.640   1.1020 -0.5817000 1.588000 
1 1 1   16   13   50 o   21.420   0.8605   21.610   1.2310   21.240   1.2020 0.3720000 1.721000 
1 1 1   16   13   51 o   28.780   0.6503   28.730   0.9099   28.840   0.9293 -0.1129000 1.301000 
1 1 1   16   13   52 f   7.1220   1.9050   7.9920   2.7060   6.2520   2.6830 1.740000 3.810000 
1 1 1   16   13   53 o   19.700   0.9144   19.080   1.3110   20.330   1.2750 -1.251000 1.829000 
1 1 1   16   13   54 f   3.2900   1.6480  ?   ?    3.2900   1.6480      ?      ? 
1 1 1   16   13   55 o   4.8220   1.5380   3.9850   1.9360   5.6590   2.3900 -1.673000 3.076000 
1 1 1   16   13   56 o   9.7900   1.6030   10.460   2.1770   9.1240   2.3530 1.333000 3.205000 
1 1 1   16   13   57 o   9.4640   1.5290   9.3040   2.1400   9.6240   2.1840 -0.3198000 3.057000 
1 1 1   16   13   58 o   12.350   1.5950   13.500   1.9690   11.210   2.5090 2.287000 3.189000 
1 1 1   16   13   59 o   7.1490   1.8350   5.9730   2.5100   8.3250   2.6780 -2.351000 3.671000 
1 1 1   16   13   60 o   12.790   1.3350   15.450   1.5250   10.130   2.1920 5.318000 2.670000 
1 1 1   16   13   61 o   7.9240   2.0540   7.5120   2.9050   8.3360   2.9050 -0.8237000 4.108000 
1 1 1   16   14    0 o   20.820   0.9796   20.820   0.9796   20.820   0.9796 0.000000 0.000000 
1 1 1   16   14    1 o  134.100   0.6281  135.000   0.8943  133.200   0.8823 1.725000 1.256000 
1 1 1   16   14    2 o   94.020   0.4754   94.480   0.6731   93.560   0.6716 0.9218000 0.9509000 
1 1 1   16   14    3 o  166.400   0.7645  165.500   1.0740  167.400   1.0880 -1.956000 1.529000 
1 1 1   16   14    4 o  320.400   1.4370  319.000   2.0240  321.700   2.0410 -2.693000 2.875000 
1 1 1   16   14    5 o  111.000   0.5413  110.900   0.7647  111.200   0.7663 -0.2453000 1.083000 
1 1 1   16   14    6 o  120.200   0.5758  119.700   0.8106  120.800   0.8181 -1.135000 1.152000 
1 1 1   16   14    7 o  152.600   0.7072  152.100   0.9970  153.100   1.0030 -1.036000 1.414000 
1 1 1   16   14    8 o  191.800   0.8288  192.900   1.1120  190.800   1.2290 2.127000 1.658000 
1 1 1   16   14    9 o   68.420   0.3928   69.060   0.5255   67.770   0.5838 1.287000 0.7855000 
1 1 1   16   14   10 o   85.480   0.4550   84.990   0.6417   85.970   0.6453 -0.9828000 0.9100000 
1 1 1   16   14   11 o   24.290   0.6876   23.400   1.0570   25.170   0.8800 -1.767000 1.375000 
1 1 1   16   14   12 o   99.310   0.4982   99.710   0.7078   98.910   0.7014 0.7951000 0.9965000 
1 1 1   16   14   13 o   86.240   0.4576   85.170   0.6472   87.320   0.6470 -2.150000 0.9152000 
1 1 1   16   14   14 f  213.000   1.1630  200.800   1.8260  225.200   1.4410 -24.44000 2.326000 
1 1 1   16   14   15 o   50.260   0.4808   48.780   0.7504   51.740   0.6012 -2.965000 0.9616000 
1 1 1   16   14   16 o   92.860   0.5255   92.410   0.6843   93.300   0.7977 -0.8926000 1.051000 
1 1 1   16   14   17 o   69.210   0.4702   70.340   0.7156   68.080   0.6100 2.261000 0.9403000 
1 1 1   16   14   18 o   52.130   0.4432   52.250   0.6265   52.010   0.6271 0.2418000 0.8865000 
1 1 1   16   14   19 o   35.100   0.6156   36.150   0.9262   34.050   0.8113 2.103000 1.231000 
1 1 1   16   14   20 o   98.120   0.5412   98.640   0.8241   97.600   0.7019 1.042000 1.082000 
1 1 1   16   14   21 o   49.860   0.5341   49.700   0.7870   50.020   0.7223 -0.3229000 1.068000 
1 1 1   16   14   22 o  176.900   0.8754  176.300   1.1430  177.500   1.3260 -1.146000 1.751000 
1 1 1   16   14   23 o   42.910   0.5248   44.130   0.7757   41.700   0.7069 2.426000 1.050000 
1 1 1   16   14   24 o   62.020   0.4241   61.770   0.6000   62.260   0.5995 -0.4929000 0.8481000 
1 1 1   16   14   25 o   70.010   0.5283   66.990   0.8585   73.030   0.6158 -6.047000 1.057000 
1 1 1   16   14   26 o   53.910   0.4466   53.790   0.6278   54.020   0.6354 -0.2348000 0.8932000 
1 1 1   16   14   27 o  144.800   0.6754  144.600   0.9545  144.900   0.9558 -0.3529000 1.351000 
1 1 1   16   14   28 o   54.680   0.4392   54.780   0.6087   54.570   0.6333 0.2191000 0.8784000 
1 1 1   16   14   29 o   36.800   0.5419   37.800   0.7250   35.790   0.8056 2.014000 1.084000 
1 1 1   16   14   30 o   28.370   0.6445   27.390   1.0120   29.350   0.7987 -1.959000 1.289000 
1 1 1   16   14   31 o   15.810   1.1640   16.230   1.6120   15.380   1.6790 0.8555000 2.328000 
1 1 1   16   14   32 o   52.600   0.4278   52.550   0.6316   52.650   0.5772 -0.9732000E-01 0.8557000 
1 1 1   16   14   33 o   48.450   0.4483   49.340   0.6653   47.560   0.6010 1.776000 0.8966000 
1 1 1   16   14   34 o   63.540   0.4426   63.780   0.6275   63.290   0.6243 0.4934000 0.8852000 
1 1 1   16   14   35 o   30.050   0.6564   29.940   0.9284   30.160   0.9283 -0.2200000 1.313000 
1 1 1   16   14   36 o   33.110   0.7453   31.760   1.2480   34.460   0.8144 -2.700000 1.491000 
1 1 1   16   14   37 o   17.590   1.0730   18.470   1.4540   16.710   1.5790 1.755000 2.146000 
1 1 1   16   14   38 o   12.130   1.6020   11.490   2.3840   12.770   2.1410 -1.283000 3.205000 
1 1 1   16   14   39 o   13.600   1.5960   16.020   1.9900   11.190   2.4970 4.830000 3.193000 
1 1 1   16   14   40 o   28.500   0.7065   28.770   0.9751   28.230   1.0230 0.5353000 1.413000 
1 1 1   16   14   41 o   32.890   0.6423   32.160   0.9315   33.610   0.8847 -1.451000 1.285000 
1 1 1   16   14   42 o   73.790   0.4563   73.760   0.6452   73.830   0.6455 -0.7068000E-01 0.9126000 
1 1 1   16   14   43 o   16.330   1.2420   14.580   1.9430   18.080   1.5460 -3.501000 2.483000 
1 1 1   16   14   44 o   19.340   1.0580   19.080   1.5320   19.590   1.4610 -0.5047000 2.117000 
1 1 1   16   14   45 o   22.220   0.9200   21.550   1.3400   22.890   1.2610 -1.334000 1.840000 
1 1 1   16   14   46 f   22.550   0.9829   20.650   1.4090   24.450   1.3710 -3.799000 1.966000 
1 1 1   16   14   47 o   41.440   0.5797   40.610   0.7734   42.270   0.8637 -1.666000 1.159000 
1 1 1   16   14   48 o   8.0190   1.9590   7.3460   2.7590   8.6920   2.7820 -1.346000 3.918000 
1 1 1   16   14   49 o   15.930   1.2310   15.440   1.8040   16.410   1.6760 -0.9716000 2.462000 
1 1 1   16   14   50 o   8.2890   1.9170   7.6170   2.7280   8.9610   2.6930 -1.344000 3.834000 
1 1 1   16   14   51 o   40.170   0.5169   40.140   0.7432   40.190   0.7186 -0.4776000E-01 1.034000 
1 1 1   16   14   52 o   32.600   0.7295   31.970   1.0290   33.240   1.0350 -1.271000 1.459000 
1 1 1   16   14   53 o   10.620   1.7740   9.2140   2.6760   12.030   2.3300 -2.813000 3.548000 
1 1 1   16   14   54 o   18.100   1.7320   23.590   1.6780   12.610   3.0300 10.98000 3.463000 
1 1 1   16   14   55 o   16.510   1.0810   17.050   1.4810   15.970   1.5750 1.074000 2.162000 
1 1 1   16   14   56 o   6.7290   1.7320   5.8590   2.3870   7.6000   2.5100 -1.741000 3.463000 
1 1 1   16   14   57 o   11.550   1.3840   11.050   2.0240   12.050   1.8890 -1.001000 2.768000 
1 1 1   16   14   58 o   7.3500   1.5690   5.5550   2.2440   9.1460   2.1940 -3.591000 3.139000 
1 1 1   16   14   59 o   8.8260   1.8690   8.3480   2.6900   9.3040   2.5950 -0.9557000 3.738000 
1 1 1   16   14   60 o   15.950   1.1070   13.790   1.7550   18.100   1.3500 -4.305000 2.214000 
1 1 1   16   15    0 o  170.000   1.1030  170.000   1.1030  170.000   1.1030 0.000000 0.000000 
1 1 1   16   15    1 o   24.980   0.6766   24.760   0.9507   25.190   0.9631 -0.4273000 1.353000 
1 1 1   16   15    2 o   93.520   0.4818   94.290   0.6862   92.760   0.6765 1.534000 0.9635000 
1 1 1   16   15    3 o  134.200   0.6328  133.800   0.8910  134.700   0.8988 -0.9359000 1.266000 
1 1 1   16   15    4 o  199.900   0.9098  199.400   1.2840  200.400   1.2900 -0.9348000 1.820000 
1 1 1   16   15    5 o  207.700   0.9438  208.700   1.3410  206.700   1.3280 2.008000 1.888000 
1 1 1   16   15    6 o  219.700   1.0750  220.600   1.4140  218.800   1.6190 1.831000 2.150000 
1 1 1   16   15    7 o  224.000   1.1710  223.400   1.6520  224.600   1.6600 -1.243000 2.342000 
1 1 1   16   15    8 o  143.700   0.7249  143.200   1.0940  144.200   0.9516 -0.9489000 1.450000 
1 1 1   16   15    9 o  150.400   0.7568  151.200   1.1500  149.600   0.9840 1.586000 1.514000 
1 1 1   16   15   10 o  121.400   0.6311  121.500   0.9566  121.200   0.8234 0.2758000 1.262000 
1 1 1   16   15   11 o  162.900   0.8681  162.500   1.2250  163.300   1.2300 -0.7740000 1.736000 
1 1 1   16   15   12 f   59.540   0.4622   59.960   0.6089   59.110   0.6955 0.8535000 0.9244000 
1 1 1   16   15   13 o  143.600   0.7266  141.900   0.9399  145.300   1.1080 -3.450000 1.453000 
1 1 1   16   15   14 o  180.300   0.8257  182.600   1.1810  178.000   1.1540 4.579000 1.651000 
1 1 1   16   15   15 o  111.200   0.6341  110.100   0.8938  112.400   0.8997 -2.286000 1.268000 
1 1 1   16   15   16 o  126.100   0.6970  127.000   0.9919  125.300   0.9796 1.674000 1.394000 
1 1 1   16   15   17 o   64.680   0.4814   66.120   0.6333   63.230   0.7253 2.893000 0.9629000 
1 1 1   16   15   18 o   76.210   0.4234   75.430   0.5642   77.000   0.6315 -1.576000 0.8468000 
1 1 1   16   15   19 o  120.200   0.5489  121.200   0.7377  119.200   0.8130 2.039000 1.098000 
1 1 1   16   15   20 o   42.670   0.6258   42.660   0.7052   42.690   1.0340 -0.2417000E-01 1.252000 
1 1 1   16   15   21 o   33.160   0.5896   33.050   0.8350   33.270   0.8326 -0.2231000 1.179000 
1 1 1   16   15   22 o  137.400   0.6979  137.400   1.0540  137.300   0.9149 0.1005000 1.396000 
1 1 1   16   15   23 o  130.500   0.6672  130.500   0.8735  130.600   1.0090 -0.1207000 1.334000 
1 1 1   16   15   24 o   25.760   0.7445   24.360   1.0990   27.160   1.0040 -2.800000 1.489000 
1 1 1   16   15   25 o   42.240   0.4871   41.600   0.6721   42.870   0.7052 -1.275000 0.9742000 
1 1 1   16   15   26 o   59.080   0.4129   58.950   0.6123   59.200   0.5541 -0.2580000 0.8258000 
1 1 1   16   15   27 o   47.350   0.4993   49.720   0.7464   44.970   0.6635 4.756000 0.9987000 
1 1 1   16   15   28 o   67.030   0.4065   67.400   0.5971   66.660   0.5517 0.7354000 0.8130000 
1 1 1   16   15   29 o   15.780   1.0900   16.280   1.5570   15.280   1.5260 0.9977000 2.180000 
1 1 1   16   15   30 o   56.360   0.4373   56.170   0.6222   56.560   0.6145 -0.3856000 0.8745000 
1 1 1   16   15   31 o   64.110   0.4362   63.710   0.6171   64.510   0.6165 -0.7972000 0.8723000 
1 1 1   16   15   32 f   61.140   0.4428   60.780   0.6222   61.500   0.6302 -0.7184000 0.8856000 
1 1 1   16   15   33 o   28.570   0.6872   28.480   0.9480   28.650   0.9950 -0.1669000 1.374000 
1 1 1   16   15   34 o   23.140   0.8369   23.740   1.1490   22.540   1.2170 1.199000 1.674000 
1 1 1   16   15   35 o   73.860   0.4585   74.480   0.6496   73.230   0.6471 1.245000 0.9169000 
1 1 1   16   15   36 o   11.670   1.9340   10.650   2.8870   12.690   2.5740 -2.042000 3.868000 
1 1 1   16   15   37 o   49.130   0.4819   49.040   0.6728   49.210   0.6902 -0.1698000 0.9639000 
1 1 1   16   15   38 o   19.340   1.0940   18.780   1.4780   19.900   1.6140 -1.118000 2.189000 
1 1 1   16   15   39 o   25.140   0.8611   24.900   1.2980   25.390   1.1320 -0.4861000 1.722000 
1 1 1   16   15   40 o   66.290   0.4581   65.980   0.6448   66.600   0.6507 -0.6183000 0.9161000 
1 1 1   16   15   41 o   23.160   0.8635   22.870   1.2230   23.440   1.2200 -0.5654000 1.727000 
1 1 1   16   15   42 o   36.570   0.6045   37.340   0.8442   35.800   0.8654 1.546000 1.209000 
1 1 1   16   15   43 o   16.360   1.2580   18.870   1.4880   13.840   2.0300 5.026000 2.517000 
1 1 1   16   15   44 o   14.350   1.4880   13.290   2.2730   15.400   1.9210 -2.105000 2.976000 
1 1 1   16   15   45 o   64.050   0.4680   63.760   0.6595   64.340   0.6643 -0.5757000 0.9361000 
1 1 1   16   15   46 o   19.200   1.2240   18.810   1.7700   19.590   1.6910 -0.7766000 2.448000 
1 1 1   16   15   47 o   7.7420   1.8540   5.5910   2.4870   9.8930   2.7510 -4.301000 3.709000 
1 1 1   16   15   48 o   4.9930   1.6370   5.7260   2.5380   4.2590   2.0680 1.467000 3.274000 
1 1 1   16   15   49 o   34.150   0.6224   34.060   0.8961   34.240   0.8641 -0.1887000 1.245000 
1 1 1   16   15   50 o   9.9830   1.7890   11.840   2.2840   8.1240   2.7530 3.717000 3.577000 
1 1 1   16   15   51 o   24.320   0.7954   23.610   1.1560   25.020   1.0930 -1.405000 1.591000 
1 1 1   16   15   52 o   4.9100   2.2550   4.9100   2.2550  ?   ?       ?      ? 
1 1 1   16   15   53 o   4.6820   1.5480   5.6090   2.4750   3.7550   1.8600 1.855000 3.096000 
1 1 1   16   15   54 o   23.940   1.0240   20.270   1.6480   27.620   1.2160 -7.354000 2.048000 
1 1 1   16   15   55 f   9.5530   1.7780   8.7400   2.6100   10.370   2.4150 -1.625000 3.556000 
1 1 1   16   15   56 o   15.530   1.0960   14.530   1.6570   16.520   1.4360 -1.996000 2.193000 
1 1 1   16   15   57 o   11.740   1.4710   9.0600   2.4640   14.410   1.6080 -5.352000 2.942000 
1 1 1   16   15   58 o   14.350   1.1170   15.970   1.3610   12.730   1.7720 3.234000 2.234000 
1 1 1   16   15   59 f   6.7870   1.6330   6.7280   2.3130   6.8460   2.3050 -0.1176000 3.265000 
1 1 1   16   15   60 o   4.8880   1.5700   5.0650   2.2720   4.7110   2.1660 0.3547000 3.139000 
1 1 1   16   16    0 o  251.500   2.2710  251.500   2.2710  251.500   2.2710 0.000000 0.000000 
1 1 1   16   16    1 o   17.210   1.4220   17.210   1.4220   17.210   1.4220 0.000000 0.000000 
1 1 1   16   16    2 o   48.030   0.6299   48.030   0.6299   48.030   0.6299 0.000000 0.000000 
1 1 1   16   16    3 o  274.800   1.7510  274.800   1.7510  274.800   1.7510 0.000000 0.000000 
1 1 1   16   16    4 o  105.400   0.7459  105.400   0.7459  105.400   0.7459 0.000000 0.000000 
1 1 1   16   16    5 f  298.200   1.8950  298.200   1.8950  298.200   1.8950 0.000000 0.000000 
1 1 1   16   16    6 o  137.100   0.9165  137.100   0.9165  137.100   0.9165 0.000000 0.000000 
1 1 1   16   16    7 o  211.000   1.3570  211.000   1.3570  211.000   1.3570 0.000000 0.000000 
1 1 1   16   16    8 o   53.090   0.6408   53.090   0.6408   53.090   0.6408 0.000000 0.000000 
1 1 1   16   16    9 o  171.400   1.1180  171.400   1.1180  171.400   1.1180 0.000000 0.000000 
1 1 1   16   16   10 o   56.710   0.6147   56.710   0.6147   56.710   0.6147 0.000000 0.000000 
1 1 1   16   16   11 o   43.650   0.8024   43.650   0.8024   43.650   0.8024 0.000000 0.000000 
1 1 1   16   16   12 o   89.320   0.7898   89.320   0.7898   89.320   0.7898 0.000000 0.000000 
1 1 1   16   16   13 o  160.100   1.2100  160.100   1.2100  160.100   1.2100 0.000000 0.000000 
1 1 1   16   16   14 f  165.200   1.0780  165.200   1.0780  165.200   1.0780 0.000000 0.000000 
1 1 1   16   16   15 o  113.500   0.7860  113.500   0.7860  113.500   0.7860 0.000000 0.000000 
1 1 1   16   16   16 o  134.200   0.9020  134.200   0.9020  134.200   0.9020 0.000000 0.000000 
1 1 1   16   16   17 o  116.500   0.8035  116.500   0.8035  116.500   0.8035 0.000000 0.000000 
1 1 1   16   16   18 o  125.500   0.8505  125.500   0.8505  125.500   0.8505 0.000000 0.000000 
1 1 1   16   16   19 o  150.300   0.9910  150.300   0.9910  150.300   0.9910 0.000000 0.000000 
1 1 1   16   16   20 o  106.400   0.7501  106.400   0.7501  106.400   0.7501 0.000000 0.000000 
1 1 1   16   16   21 o   48.320   0.6589   48.320   0.6589   48.320   0.6589 0.000000 0.000000 
1 1 1   16   16   22 o   70.390   0.5541   70.390   0.5541   70.390   0.5541 0.000000 0.000000 
1 1 1   16   16   23 o   3.6720   1.8050   3.6720   1.8050   3.6720   1.8050 0.000000 0.000000 
1 1 1   16   16   24 o  104.000   0.6547  104.000   0.6547  104.000   0.6547 0.000000 0.000000 
1 1 1   16   16   25 o   56.550   0.5617   56.550   0.5617   56.550   0.5617 0.000000 0.000000 
1 1 1   16   16   26 o   55.900   0.6223   55.900   0.6223   55.900   0.6223 0.000000 0.000000 
1 1 1   16   16   27 o   65.410   0.6094   65.410   0.6094   65.410   0.6094 0.000000 0.000000 
1 1 1   16   16   28 o   55.310   0.6253   55.310   0.6253   55.310   0.6253 0.000000 0.000000 
1 1 1   16   16   29 o   6.0730   2.5020   6.0730   2.5020   6.0730   2.5020 0.000000 0.000000 
1 1 1   16   16   30 o   13.140   2.0210   13.140   2.0210   13.140   2.0210 0.000000 0.000000 
1 1 1   16   16   31 o  155.900   1.1870  155.900   1.1870  155.900   1.1870 0.000000 0.000000 
1 1 1   16   16   32 o  101.600   0.7357  101.600   0.7357  101.600   0.7357 0.000000 0.000000 
1 1 1   16   16   33 o   92.720   0.7003   92.720   0.7003   92.720   0.7003 0.000000 0.000000 
1 1 1   16   16   34 o   48.720   0.6708   48.720   0.6708   48.720   0.6708 0.000000 0.000000 
1 1 1   16   16   35 o   93.020   0.8128   93.020   0.8128   93.020   0.8128 0.000000 0.000000 
1 1 1   16   16   36 o   48.820   0.6812   48.820   0.6812   48.820   0.6812 0.000000 0.000000 
1 1 1   16   16   37 o   64.600   0.6386   64.600   0.6386   64.600   0.6386 0.000000 0.000000 
1 1 1   16   16   38 o   33.980   0.8853   33.980   0.8853   33.980   0.8853 0.000000 0.000000 
1 1 1   16   16   39 o   25.840   1.1440   25.840   1.1440   25.840   1.1440 0.000000 0.000000 
1 1 1   16   16   40 o   59.860   0.6610   59.860   0.6610   59.860   0.6610 0.000000 0.000000 
1 1 1   16   16   41 o   44.160   0.7382   44.160   0.7382   44.160   0.7382 0.000000 0.000000 
1 1 1   16   16   42 o   45.690   0.7293   45.690   0.7293   45.690   0.7293 0.000000 0.000000 
1 1 1   16   16   43 o   4.7690   2.2600   4.7690   2.2600   4.7690   2.2600 0.000000 0.000000 
1 1 1   16   16   44 o   4.2350   2.0680   4.2350   2.0680   4.2350   2.0680 0.000000 0.000000 
1 1 1   16   16   45 o   66.130   0.7584   66.130   0.7584   66.130   0.7584 0.000000 0.000000 
1 1 1   16   16   46 o   24.400   1.4290   24.400   1.4290   24.400   1.4290 0.000000 0.000000 
1 1 1   16   16   47 o   6.8900   2.7440   6.8900   2.7440   6.8900   2.7440 0.000000 0.000000 
1 1 1   16   16   48 o   13.090   2.2620   13.090   2.2620   13.090   2.2620 0.000000 0.000000 
1 1 1   16   16   49 o   20.970   1.3830   20.970   1.3830   20.970   1.3830 0.000000 0.000000 
1 1 1   16   16   50 o   38.360   0.7777   38.360   0.7777   38.360   0.7777 0.000000 0.000000 
1 1 1   16   16   51 o   13.980   2.0710   13.980   2.0710   13.980   2.0710 0.000000 0.000000 
1 1 1   16   16   52 o   17.090   1.5680   17.090   1.5680   17.090   1.5680 0.000000 0.000000 
1 1 1   16   16   53 o   5.0520   2.3860   5.0520   2.3860   5.0520   2.3860 0.000000 0.000000 
1 1 1   16   16   54 f   4.9460   2.3630   4.9460   2.3630   4.9460   2.3630 0.000000 0.000000 
1 1 1   16   16   55 f   3.9360   1.9250   3.9360   1.9250   3.9360   1.9250 0.000000 0.000000 
1 1 1   16   16   56 o   32.330   0.8167   32.330   0.8167   32.330   0.8167 0.000000 0.000000 
1 1 1   16   16   57 o   16.850   1.7600   16.850   1.7600   16.850   1.7600 0.000000 0.000000 
1 1 1   16   16   58 o   14.950   1.5570   14.950   1.5570   14.950   1.5570 0.000000 0.000000 
1 1 1   16   16   59 o   6.9960   2.3710   6.9960   2.3710   6.9960   2.3710 0.000000 0.000000 
1 1 1   16   16   60 o   5.9510   2.4270   5.9510   2.4270   5.9510   2.4270 0.000000 0.000000 
1 1 1   17    0    0 o  326.100   2.9220  326.100   2.9220  326.100   2.9220 0.000000 0.000000 
1 1 1   17    0    1 o   33.870   0.5567   33.870   0.5567   33.870   0.5567 0.000000 0.000000 
1 1 1   17    0    2 o   42.610   0.5245   42.610   0.5245   42.610   0.5245 0.000000 0.000000 
1 1 1   17    0    3 o   80.320   0.5843   80.320   0.5843   80.320   0.5843 0.000000 0.000000 
1 1 1   17    0    4 o  170.100   1.0970  170.100   1.0970  170.100   1.0970 0.000000 0.000000 
1 1 1   17    0    5 o   63.540   0.5187   63.540   0.5187   63.540   0.5187 0.000000 0.000000 
1 1 1   17    0    6 o   63.200   0.5161   63.200   0.5161   63.200   0.5161 0.000000 0.000000 
1 1 1   17    0    7 o  139.400   0.9113  139.400   0.9113  139.400   0.9113 0.000000 0.000000 
1 1 1   17    0    8 f  125.200   0.8272  125.200   0.8272  125.200   0.8272 0.000000 0.000000 
1 1 1   17    0    9 o  132.100   0.8677  132.100   0.8677  132.100   0.8677 0.000000 0.000000 
1 1 1   17    0   10 f  146.700   0.9547  146.700   0.9547  146.700   0.9547 0.000000 0.000000 
1 1 1   17    0   11 o   87.550   0.6248   87.550   0.6248   87.550   0.6248 0.000000 0.000000 
1 1 1   17    0   12 o   61.450   0.5297   61.450   0.5297   61.450   0.5297 0.000000 0.000000 
1 1 1   17    0   13 o  111.800   0.7517  111.800   0.7517  111.800   0.7517 0.000000 0.000000 
1 1 1   17    0   14 o  192.500   1.2340  192.500   1.2340  192.500   1.2340 0.000000 0.000000 
1 1 1   17    0   15 o   84.730   0.6116   84.730   0.6116   84.730   0.6116 0.000000 0.000000 
1 1 1   17    0   16 o   58.250   0.5303   58.250   0.5303   58.250   0.5303 0.000000 0.000000 
1 1 1   17    0   17 o   8.7730   2.0580   8.7730   2.0580   8.7730   2.0580 0.000000 0.000000 
1 1 1   17    0   18 o  157.800   1.0230  157.800   1.0230  157.800   1.0230 0.000000 0.000000 
1 1 1   17    0   19 o   64.620   0.5447   64.620   0.5447   64.620   0.5447 0.000000 0.000000 
1 1 1   17    0   20 f  173.400   1.1180  173.400   1.1180  173.400   1.1180 0.000000 0.000000 
1 1 1   17    0   21 o   61.640   0.5655   61.640   0.5655   61.640   0.5655 0.000000 0.000000 
1 1 1   17    0   22 o   34.080   0.7059   34.080   0.7059   34.080   0.7059 0.000000 0.000000 
1 1 1   17    0   23 o   45.060   0.6840   45.060   0.6840   45.060   0.6840 0.000000 0.000000 
1 1 1   17    0   24 o   91.300   0.6637   91.300   0.6637   91.300   0.6637 0.000000 0.000000 
1 1 1   17    0   25 o   61.050   0.5889   61.050   0.5889   61.050   0.5889 0.000000 0.000000 
1 1 1   17    0   26 o  126.400   0.8452  126.400   0.8452  126.400   0.8452 0.000000 0.000000 
1 1 1   17    0   27 o   98.270   0.7011   98.270   0.7011   98.270   0.7011 0.000000 0.000000 
1 1 1   17    0   28 o   74.190   0.6049   74.190   0.6049   74.190   0.6049 0.000000 0.000000 
1 1 1   17    0   29 o   24.420   1.0120   24.420   1.0120   24.420   1.0120 0.000000 0.000000 
1 1 1   17    0   30 o  201.600   1.2960  201.600   1.2960  201.600   1.2960 0.000000 0.000000 
1 1 1   17    0   31 o  131.600   0.8791  131.600   0.8791  131.600   0.8791 0.000000 0.000000 
1 1 1   17    0   32 o   61.410   0.6047   61.410   0.6047   61.410   0.6047 0.000000 0.000000 
1 1 1   17    0   33 o  137.300   0.9129  137.300   0.9129  137.300   0.9129 0.000000 0.000000 
1 1 1   17    0   34 o   4.2680   2.0220   4.2680   2.0220   4.2680   2.0220 0.000000 0.000000 
1 1 1   17    0   35 o   36.170   0.8334   36.170   0.8334   36.170   0.8334 0.000000 0.000000 
1 1 1   17    0   36 o   4.3100   2.0400   4.3100   2.0400   4.3100   2.0400 0.000000 0.000000 
1 1 1   17    0   37 o   61.990   0.5876   61.990   0.5876   61.990   0.5876 0.000000 0.000000 
1 1 1   17    0   38 o   47.710   0.5606   47.710   0.5606   47.710   0.5606 0.000000 0.000000 
1 1 1   17    0   39 o   94.420   0.6181   94.420   0.6181   94.420   0.6181 0.000000 0.000000 
1 1 1   17    0   40 o   10.150   2.1750   10.150   2.1750   10.150   2.1750 0.000000 0.000000 
1 1 1   17    0   41 o   20.530   1.6210   20.530   1.6210   20.530   1.6210 0.000000 0.000000 
1 1 1   17    0   42 o   12.450   2.0180   12.450   2.0180   12.450   2.0180 0.000000 0.000000 
1 1 1   17    0   43 o   38.660   0.6949   38.660   0.6949   38.660   0.6949 0.000000 0.000000 
1 1 1   17    0   44 o   42.750   0.6589   42.750   0.6589   42.750   0.6589 0.000000 0.000000 
1 1 1   17    0   45 o   11.380   2.1990   11.380   2.1990   11.380   2.1990 0.000000 0.000000 
1 1 1   17    0   46 o   11.880   2.0670   11.880   2.0670   11.880   2.0670 0.000000 0.000000 
1 1 1   17    0   47 o   38.950   0.6754   38.950   0.6754   38.950   0.6754 0.000000 0.000000 
1 1 1   17    0   48 f   32.450   1.0210   32.450   1.0210   32.450   1.0210 0.000000 0.000000 
1 1 1   17    0   49 o   5.2460   2.3860   5.2460   2.3860   5.2460   2.3860 0.000000 0.000000 
1 1 1   17    0   50 o   38.700   0.9254   38.700   0.9254   38.700   0.9254 0.000000 0.000000 
1 1 1   17    0   51 o   39.910   0.8873   39.910   0.8873   39.910   0.8873 0.000000 0.000000 
1 1 1   17    0   52 o   42.720   0.6528   42.720   0.6528   42.720   0.6528 0.000000 0.000000 
1 1 1   17    0   53 o   45.330   1.2690   45.330   1.2690   45.330   1.2690 0.000000 0.000000 
1 1 1   17    0   54 o   22.020   1.4860   22.020   1.4860   22.020   1.4860 0.000000 0.000000 
1 1 1   17    0   55 o   9.3350   2.9070   9.3350   2.9070   9.3350   2.9070 0.000000 0.000000 
1 1 1   17    0   56 o   7.4070   2.8740   7.4070   2.8740   7.4070   2.8740 0.000000 0.000000 
1 1 1   17    0   57 o   7.2370   2.8470   7.2370   2.8470   7.2370   2.8470 0.000000 0.000000 
1 1 1   17    0   58 o   7.3990   2.7410   7.3990   2.7410   7.3990   2.7410 0.000000 0.000000 
1 1 1   17    0   59 o   7.2810   2.7940   7.2810   2.7940   7.2810   2.7940 0.000000 0.000000 
1 1 1   17    0   60 o   5.1380   2.2410   5.1380   2.2410   5.1380   2.2410 0.000000 0.000000 
1 1 1   17    0   61 o   6.7960   2.4490   6.7960   2.4490   6.7960   2.4490 0.000000 0.000000 
1 1 1   17    0   62 o   10.190   2.0970   10.190   2.0970   10.190   2.0970 0.000000 0.000000 
1 1 1   17    1    0 o  278.600   1.7680  278.600   1.7680  278.600   1.7680 0.000000 0.000000 
1 1 1   17    1    1 o   70.530   0.3853   70.700   0.5425   70.370   0.5472 0.3345000 0.7706000 
1 1 1   17    1    2 o  101.900   0.4914  101.900   0.6957  102.000   0.6941 -0.7160000E-01 0.9828000 
1 1 1   17    1    3 o  167.400   0.7632  167.000   1.0770  167.800   1.0820 -0.8073000 1.526000 
1 1 1   17    1    4 o  175.700   0.7997  176.600   1.1360  174.900   1.1250 1.663000 1.599000 
1 1 1   17    1    5 f   53.270   0.3530   53.750   0.4966   52.800   0.5018 0.9560000 0.7060000 
1 1 1   17    1    6 o  138.900   0.6411  138.700   0.9052  139.000   0.9082 -0.3901000 1.282000 
1 1 1   17    1    7 o  188.900   0.8567  188.600   1.2100  189.200   1.2130 -0.5828000 1.713000 
1 1 1   17    1    8 o  123.200   0.5767  122.900   0.8138  123.500   0.8173 -0.5785000 1.153000 
1 1 1   17    1    9 o   91.250   0.4528   91.550   0.6430   90.940   0.6377 0.6143000 0.9056000 
1 1 1   17    1   10 o   64.290   0.3738   64.270   0.5272   64.300   0.5300 -0.2929000E-01 0.7475000 
1 1 1   17    1   11 o   81.330   0.4212   80.350   0.5917   82.310   0.5997 -1.964000 0.8425000 
1 1 1   17    1   12 o  105.700   0.5083  105.900   0.7200  105.500   0.7176 0.3689000 1.017000 
1 1 1   17    1   13 o   68.710   0.3888   68.000   0.5466   69.420   0.5531 -1.420000 0.7776000 
1 1 1   17    1   14 o  188.400   0.8552  188.400   1.2090  188.500   1.2100 -0.1589000 1.710000 
1 1 1   17    1   15 o   45.760   0.3745   46.110   0.5304   45.410   0.5289 0.7007000 0.7490000 
1 1 1   17    1   16 o  100.500   0.4909  100.600   0.6945  100.500   0.6939 0.5219000E-01 0.9817000 
1 1 1   17    1   17 o  182.100   0.8285  181.900   1.1700  182.300   1.1730 -0.4039000 1.657000 
1 1 1   17    1   18 o  175.600   0.7995  176.300   1.1350  174.900   1.1260 1.364000 1.599000 
1 1 1   17    1   19 o   72.950   0.4054   73.140   0.5727   72.760   0.5739 0.3792000 0.8108000 
1 1 1   17    1   20 o  146.100   0.6745  145.700   0.9511  146.400   0.9566 -0.7179000 1.349000 
1 1 1   17    1   21 o   46.460   0.4128   45.540   0.5859   47.370   0.5818 -1.830000 0.8257000 
1 1 1   17    1   22 o   17.730   0.8995   17.230   1.2920   18.230   1.2520 -1.003000 1.799000 
1 1 1   17    1   23 o   98.460   0.4913   98.500   0.6946   98.420   0.6950 0.8453000E-01 0.9826000 
1 1 1   17    1   24 o   98.040   0.4924   97.270   0.6941   98.810   0.6987 -1.541000 0.9849000 
1 1 1   17    1   25 o   54.220   0.4252   54.580   0.5953   53.860   0.6072 0.7201000 0.8504000 
1 1 1   17    1   26 o  115.900   0.5579  116.100   0.7890  115.800   0.7889 0.2932000 1.116000 
1 1 1   17    1   27 o  115.400   0.5565  115.100   0.7853  115.700   0.7886 -0.6420000 1.113000 
1 1 1   17    1   28 o   38.670   0.5293   37.720   0.7033   39.630   0.7913 -1.912000 1.059000 
1 1 1   17    1   29 o   52.720   0.4301   52.990   0.6051   52.450   0.6114 0.5455000 0.8602000 
1 1 1   17    1   30 o  141.900   0.6622  141.900   0.9367  141.900   0.9363 -0.4375000E-01 1.324000 
1 1 1   17    1   31 o  133.200   0.6279  132.400   0.8836  134.000   0.8922 -1.575000 1.256000 
1 1 1   17    1   32 o   26.410   0.6788   26.780   0.9510   26.050   0.9687 0.7308000 1.358000 
1 1 1   17    1   33 o   89.380   0.4705   89.010   0.6634   89.760   0.6675 -0.7448000 0.9411000 
1 1 1   17    1   34 o   53.540   0.4225   53.950   0.5959   53.140   0.5992 0.8128000 0.8451000 
1 1 1   17    1   35 o   54.730   0.4229   54.030   0.5992   55.420   0.5968 -1.389000 0.8457000 
1 1 1   17    1   36 o   18.050   0.8955   17.820   1.3500   18.270   1.1760 -0.4497000 1.791000 
1 1 1   17    1   37 o   54.610   0.4012   54.230   0.5924   54.990   0.5411 -0.7611000 0.8023000 
1 1 1   17    1   38 o   32.940   0.5186   33.020   0.7713   32.860   0.6935 0.1613000 1.037000 
1 1 1   17    1   39 o   39.960   0.5662   37.570   0.8341   42.350   0.7658 -4.786000 1.132000 
1 1 1   17    1   40 o   6.8910   1.7120   8.6820   2.5600   5.1000   2.2730 3.582000 3.423000 
1 1 1   17    1   41 o   70.360   0.4453   69.920   0.5481   70.800   0.7018 -0.8717000 0.8905000 
1 1 1   17    1   42 o   28.640   0.7766   30.250   0.8259   27.020   1.3150 3.226000 1.553000 
1 1 1   17    1   43 o   28.190   0.6247   29.370   0.8347   27.010   0.9297 2.358000 1.249000 
1 1 1   17    1   44 o   44.190   0.4612   44.350   0.6484   44.040   0.6561 0.3084000 0.9224000 
1 1 1   17    1   45 o   42.860   0.4663   42.680   0.6724   43.040   0.6463 -0.3626000 0.9327000 
1 1 1   17    1   46 o   14.930   1.1450   14.260   1.6760   15.590   1.5620 -1.331000 2.291000 
1 1 1   17    1   47 o   35.280   0.7266  ?   ?    35.280   0.7266      ?      ? 
1 1 1   17    1   48 o   46.730   0.6155  ?   ?    46.730   0.6155      ?      ? 
1 1 1   17    1   49 o   48.390   0.6861  ?   ?    48.390   0.6861      ?      ? 
1 1 1   17    1   50 o   22.780   0.7869   21.130   1.1940   24.430   1.0250 -3.303000 1.574000 
1 1 1   17    1   51 o   21.880   1.1390  ?   ?    21.880   1.1390      ?      ? 
1 1 1   17    1   52 o   11.060   1.4070   12.060   1.6820   10.060   2.2570 1.998000 2.815000 
1 1 1   17    1   53 o   16.200   1.8870   16.020   2.2520   16.370   3.0290 -0.3497000 3.774000 
1 1 1   17    1   54 o   27.410   1.1550   31.510   1.1180   23.310   2.0210 8.201000 2.310000 
1 1 1   17    1   55 o   18.220   1.4070   16.700   1.8870   19.740   2.0880 -3.038000 2.814000 
1 1 1   17    1   56 o   19.750   1.1290   19.670   1.6290   19.830   1.5650 -0.1567000 2.259000 
1 1 1   17    1   57 o   8.3260   2.0780   7.5920   2.8890   9.0610   2.9890 -1.469000 4.157000 
1 1 1   17    1   58 o   6.4800   1.7370   8.5970   2.8120   4.3630   2.0390 4.234000 3.473000 
1 1 1   17    1   59 o   6.7460   1.6510   4.5260   2.1700   8.9650   2.4880 -4.439000 3.301000 
1 1 1   17    1   60 o   9.8210   1.7690   9.8000   2.6560   9.8420   2.3390 -0.4189000E-01 3.539000 
1 1 1   17    1   61 o   16.680   0.9259   17.800   1.2150   15.570   1.3970 2.237000 1.852000 
1 1 1   17    1   62 o   7.4060   1.8210   7.2550   2.4370   7.5560   2.7070 -0.3016000 3.642000 
1 1 1   17    2    0 o  152.000   0.9853  152.000   0.9853  152.000   0.9853 0.000000 0.000000 
1 1 1   17    2    1 o  112.300   0.5318  112.100   0.7495  112.500   0.7546 -0.4510000 1.064000 
1 1 1   17    2    2 o   79.250   0.4098   79.470   0.5791   79.040   0.5799 0.4326000 0.8196000 
1 1 1   17    2    3 o   90.800   0.4500   90.620   0.6354   90.980   0.6375 -0.3548000 0.9000000 
1 1 1   17    2    4 o   63.410   0.3669   63.580   0.5235   63.240   0.5143 0.3426000 0.7338000 
1 1 1   17    2    5 o   71.810   0.3871   71.770   0.5445   71.850   0.5505 -0.8375000E-01 0.7743000 
1 1 1   17    2    6 o  157.400   0.7203  157.400   1.0180  157.400   1.0190 -0.3163000E-01 1.441000 
1 1 1   17    2    7 o   90.880   0.4518   90.590   0.6372   91.170   0.6406 -0.5807000 0.9036000 
1 1 1   17    2    8 o   97.820   0.4766   97.320   0.6712   98.320   0.6769 -1.001000 0.9532000 
1 1 1   17    2    9 o   66.720   0.3757   66.420   0.5311   67.030   0.5315 -0.6136000 0.7514000 
1 1 1   17    2   10 o   69.110   0.3866   68.680   0.5456   69.540   0.5479 -0.8593000 0.7732000 
1 1 1   17    2   11 o  160.500   0.7347  160.100   1.0360  161.000   1.0420 -0.9576000 1.469000 
1 1 1   17    2   12 o  183.900   0.8357  184.300   1.1840  183.500   1.1790 0.8152000 1.671000 
1 1 1   17    2   13 o  126.200   0.5903  126.400   0.8362  125.900   0.8333 0.5041000 1.181000 
1 1 1   17    2   14 o   73.000   0.3985   73.430   0.5647   72.570   0.5624 0.8535000 0.7970000 
1 1 1   17    2   15 o  164.000   0.7496  164.400   1.0620  163.500   1.0580 0.8173000 1.499000 
1 1 1   17    2   16 o   53.520   0.3777   53.560   0.5364   53.480   0.5320 0.8757000E-01 0.7555000 
1 1 1   17    2   17 o   89.500   0.4525   89.460   0.6417   89.540   0.6382 -0.7942000E-01 0.9050000 
1 1 1   17    2   18 f  112.300   0.5352  112.700   0.7600  111.800   0.7538 0.8225000 1.070000 
1 1 1   17    2   19 o  136.500   0.6345  137.100   0.9009  135.900   0.8936 1.182000 1.269000 
1 1 1   17    2   20 o   72.540   0.4081   71.770   0.5744   73.320   0.5798 -1.544000 0.8162000 
1 1 1   17    2   21 o   81.400   0.4345   82.190   0.6174   80.610   0.6115 1.580000 0.8690000 
1 1 1   17    2   22 o   36.400   0.4845   36.600   0.6869   36.210   0.6834 0.3851000 0.9690000 
1 1 1   17    2   23 o   81.080   0.4738   80.270   0.7112   81.890   0.6263 -1.624000 0.9476000 
1 1 1   17    2   24 o   88.340   0.4997   87.940   0.7583   88.740   0.6511 -0.7918000 0.9995000 
1 1 1   17    2   25 o   91.540   0.5114   93.080   0.7787   90.010   0.6632 3.076000 1.023000 
1 1 1   17    2   26 o  130.700   0.6162  131.600   0.8767  129.800   0.8660 1.733000 1.232000 
1 1 1   17    2   27 o   79.090   0.4444   79.100   0.6288   79.070   0.6281 0.3887000E-01 0.8888000 
1 1 1   17    2   28 o   37.430   0.5055   37.790   0.6975   37.070   0.7317 0.7230000 1.011000 
1 1 1   17    2   29 o   62.700   0.4193   61.870   0.5960   63.520   0.5898 -1.658000 0.8385000 
1 1 1   17    2   30 o  101.400   0.5072  101.300   0.7177  101.500   0.7168 -0.2078000 1.014000 
1 1 1   17    2   31 o   54.910   0.4256   54.270   0.6030   55.540   0.6008 -1.267000 0.8512000 
1 1 1   17    2   32 o   33.270   0.5506   33.750   0.7691   32.790   0.7880 0.9660000 1.101000 
1 1 1   17    2   33 o   26.720   0.6428   26.430   0.9122   27.000   0.9059 -0.5615000 1.286000 
1 1 1   17    2   34 o   38.490   0.4775   38.800   0.6925   38.190   0.6575 0.6139000 0.9549000 
1 1 1   17    2   35 o   14.900   1.1900   12.770   1.8990   17.020   1.4350 -4.245000 2.381000 
1 1 1   17    2   36 f   21.190   0.8047   21.600   1.0990   20.780   1.1760 0.8173000 1.609000 
1 1 1   17    2   37 f   48.590   0.4397   49.000   0.6151   48.190   0.6284 0.8185000 0.8793000 
1 1 1   17    2   38 o   36.630   0.5148   37.770   0.7065   35.500   0.7488 2.269000 1.030000 
1 1 1   17    2   39 o   16.520   1.1730   15.810   1.7170   17.240   1.5990 -1.437000 2.346000 
1 1 1   17    2   40 f   34.110   0.5412   34.040   0.7583   34.190   0.7724 -0.1574000 1.082000 
1 1 1   17    2   41 o   33.600   0.6372   33.290   0.8985   33.920   0.9037 -0.6293000 1.274000 
1 1 1   17    2   42 o   18.300   1.0020   18.280   1.4780   18.310   1.3520 -0.2954000E-01 2.003000 
1 1 1   17    2   43 o   27.810   0.6105   27.290   0.8283   28.330   0.8971 -1.045000 1.221000 
1 1 1   17    2   44 o   11.680   1.4290   12.190   1.8070   11.170   2.2140 1.015000 2.857000 
1 1 1   17    2   45 o   31.880   0.7478   30.850   1.2740   32.910   0.7836 -2.060000 1.496000 
1 1 1   17    2   46 o   12.360   1.7830   12.700   2.9190   12.030   2.0480 0.6724000 3.566000 
1 1 1   17    2   47 f   7.9960   1.5130   4.5120   2.2300   11.480   2.0460 -6.968000 3.027000 
1 1 1   17    2   48 o   28.810   0.7381   29.340   1.1880   28.280   0.8764 1.061000 1.476000 
1 1 1   17    2   49 o   24.480   0.7800   25.050   1.1810   23.910   1.0190 1.139000 1.560000 
1 1 1   17    2   50 o   35.880   0.5279   35.430   0.7144   36.320   0.7774 -0.8888000 1.056000 
1 1 1   17    2   51 o   14.960   1.4680   15.320   1.8900   14.600   2.2450 0.7214000 2.935000 
1 1 1   17    2   52 o   12.760   1.2160   11.450   1.7520   14.070   1.6860 -2.626000 2.431000 
1 1 1   17    2   53 o   16.280   1.2380   16.870   2.1080   15.690   1.3000 1.181000 2.477000 
1 1 1   17    2   54 o   31.030   1.5920  ?   ?    31.030   1.5920      ?      ? 
1 1 1   17    2   55 o   22.680   1.1860   21.150   1.5630   24.210   1.7850 -3.055000 2.372000 
1 1 1   17    2   56 o   12.020   2.0660   14.620   2.2550   9.4230   3.4620 5.193000 4.131000 
1 1 1   17    2   57 f   12.230   1.7460   14.370   2.1810   10.090   2.7260 4.275000 3.492000 
1 1 1   17    2   58 o   6.9700   1.8040   8.7670   2.7800   5.1740   2.3000 3.594000 3.608000 
1 1 1   17    2   59 o   5.9570   1.7180   7.6620   2.7690   4.2530   2.0340 3.409000 3.435000 
1 1 1   17    2   60 f   8.1220   1.9470   8.9630   2.7260   7.2810   2.7810 1.683000 3.894000 
1 1 1   17    2   61 o   16.360   1.2150   15.830   1.7810   16.880   1.6540 -1.051000 2.431000 
1 1 1   17    2   62 o   5.2950   1.5840   3.2690   1.6210   7.3200   2.7200 -4.051000 3.167000 
1 1 1   17    3    0 o   38.310   0.5317   38.310   0.5317   38.310   0.5317 0.000000 0.000000 
1 1 1   17    3    1 o   74.460   0.3963   73.980   0.5542   74.940   0.5666 -0.9619000 0.7926000 
1 1 1   17    3    2 o   95.350   0.4658   94.810   0.6561   95.890   0.6613 -1.079000 0.9315000 
1 1 1   17    3    3 o   74.880   0.3980   74.400   0.5596   75.370   0.5660 -0.9693000 0.7960000 
1 1 1   17    3    4 o   59.310   0.3625   59.830   0.5165   58.790   0.5088 1.045000 0.7250000 
1 1 1   17    3    5 o   22.080   0.5431   22.400   0.7660   21.770   0.7700 0.6257000 1.086000 
1 1 1   17    3    6 o   89.190   0.4457   89.220   0.6310   89.160   0.6297 0.5709000E-01 0.8915000 
1 1 1   17    3    7 o   77.800   0.4101   77.340   0.5768   78.270   0.5831 -0.9340000 0.8201000 
1 1 1   17    3    8 o  110.500   0.5258  109.900   0.7402  111.100   0.7469 -1.244000 1.052000 
1 1 1   17    3    9 o   76.510   0.4051   76.910   0.5753   76.110   0.5703 0.8009000 0.8101000 
1 1 1   17    3   10 o   46.590   0.3663   46.110   0.5141   47.070   0.5221 -0.9607000 0.7327000 
1 1 1   17    3   11 o   47.870   0.3702   47.880   0.5244   47.850   0.5226 0.2702000E-01 0.7404000 
1 1 1   17    3   12 o  170.000   0.7755  169.800   1.0960  170.200   1.0980 -0.4079000 1.551000 
1 1 1   17    3   13 o  127.800   0.5972  128.600   0.8494  127.100   0.8396 1.495000 1.194000 
1 1 1   17    3   14 o  245.900   1.1070  246.400   1.5690  245.400   1.5620 1.013000 2.214000 
1 1 1   17    3   15 o  131.700   0.6132  131.900   0.8682  131.400   0.8663 0.4849000 1.226000 
1 1 1   17    3   16 o  127.400   0.5963  127.600   0.8440  127.300   0.8427 0.2806000 1.193000 
1 1 1   17    3   17 o  150.300   0.6915  149.700   0.9743  150.900   0.9815 -1.189000 1.383000 
1 1 1   17    3   18 o   71.410   0.3951   71.240   0.5563   71.580   0.5613 -0.3441000 0.7903000 
1 1 1   17    3   19 f  101.600   0.4967  101.600   0.7042  101.500   0.7008 0.1432000 0.9934000 
1 1 1   17    3   20 o   89.790   0.4560   89.350   0.6421   90.220   0.6477 -0.8633000 0.9120000 
1 1 1   17    3   21 o  185.500   0.8436  185.800   1.1960  185.100   1.1900 0.7927000 1.687000 
1 1 1   17    3   22 o   41.200   0.4523   41.460   0.6360   40.940   0.6432 0.5192000 0.9046000 
1 1 1   17    3   23 o  126.900   0.5982  126.900   0.8461  126.800   0.8460 0.5676000E-01 1.196000 
1 1 1   17    3   24 o   89.940   0.4654   89.740   0.6592   90.150   0.6572 -0.4147000 0.9308000 
1 1 1   17    3   25 o   62.300   0.4482   63.540   0.5895   61.050   0.6754 2.486000 0.8965000 
1 1 1   17    3   26 o   70.860   0.4267   71.030   0.6021   70.700   0.6048 0.3282000 0.8535000 
1 1 1   17    3   27 o   17.130   0.9985   17.340   1.4070   16.930   1.4180 0.4077000 1.997000 
1 1 1   17    3   28 o   99.570   0.5001  100.000   0.7093   99.130   0.7050 0.8883000 1.000000 
1 1 1   17    3   29 o  123.800   0.5893  122.700   0.8275  124.900   0.8393 -2.192000 1.179000 
1 1 1   17    3   30 o  113.100   0.5488  112.000   0.7689  114.300   0.7833 -2.231000 1.098000 
1 1 1   17    3   31 o   74.880   0.4141   75.090   0.6144   74.670   0.5553 0.4200000 0.8282000 
1 1 1   17    3   32 o   38.270   0.4827   38.830   0.7070   37.710   0.6575 1.116000 0.9655000 
1 1 1   17    3   33 o   61.990   0.4015   60.980   0.5979   62.990   0.5359 -2.004000 0.8029000 
1 1 1   17    3   34 o   33.500   0.5603   34.280   0.7629   32.710   0.8208 1.572000 1.121000 
1 1 1   17    3   35 o   36.620   0.6883   36.740   0.8215   36.510   1.1050 0.2297000 1.377000 
1 1 1   17    3   36 o   58.420   0.4224   58.170   0.6025   58.660   0.5921 -0.4875000 0.8447000 
1 1 1   17    3   37 o   25.750   0.6730   26.770   0.9209   24.720   0.9818 2.049000 1.346000 
1 1 1   17    3   38 o   60.880   0.4240   61.230   0.6009   60.520   0.5982 0.7130000 0.8479000 
1 1 1   17    3   39 o   58.620   0.4292   58.350   0.6073   58.890   0.6066 -0.5401000 0.8584000 
1 1 1   17    3   40 o   76.750   0.4415   77.100   0.6254   76.400   0.6233 0.6981000 0.8829000 
1 1 1   17    3   41 o   65.200   0.4634   65.320   0.6026   65.070   0.7043 0.2540000 0.9269000 
1 1 1   17    3   42 o   44.490   0.5487   44.700   0.8189   44.280   0.7304 0.4200000 1.097000 
1 1 1   17    3   43 o   24.370   0.8144   24.740   1.2620   23.990   1.0290 0.7515000 1.629000 
1 1 1   17    3   44 o   25.330   0.7806   25.020   1.2190   25.650   0.9751 -0.6268000 1.561000 
1 1 1   17    3   45 o   46.080   0.5115   45.100   0.7963   47.060   0.6421 -1.960000 1.023000 
1 1 1   17    3   46 o   25.140   0.7485   25.650   1.0810   24.620   1.0350 1.037000 1.497000 
1 1 1   17    3   47 o   43.900   0.5016   43.980   0.7688   43.810   0.6444 0.1749000 1.003000 
1 1 1   17    3   48 o   55.850   0.4772   56.440   0.7394   55.270   0.6036 1.167000 0.9545000 
1 1 1   17    3   49 o   19.630   0.9520   19.670   1.4930   19.590   1.1810 0.8790000E-01 1.904000 
1 1 1   17    3   50 o   7.6080   1.5970   10.230   2.3000   4.9870   2.2170 5.242000 3.195000 
1 1 1   17    3   51 f   9.3080   1.9310   7.4920   3.0930   11.120   2.3120 -3.631000 3.862000 
1 1 1   17    3   52 o   16.800   0.9897   18.410   1.1150   15.190   1.6360 3.219000 1.979000 
1 1 1   17    3   53 o   35.670   0.6514   33.950   1.1170   37.380   0.6712 -3.436000 1.303000 
1 1 1   17    3   54 o   38.800   0.9550   38.800   0.9550  ?   ?       ?      ? 
1 1 1   17    3   55 f   23.730   0.8491   25.220   1.3470   22.230   1.0350 2.990000 1.698000 
1 1 1   17    3   56 o   12.680   1.8180   16.200   2.0020   9.1690   3.0360 7.027000 3.637000 
1 1 1   17    3   57 o   16.410   1.3300   15.980   1.9430   16.840   1.8160 -0.8556000 2.660000 
1 1 1   17    3   58 o   20.010   1.0240   19.330   1.4720   20.680   1.4230 -1.350000 2.047000 
1 1 1   17    3   59 o   7.5010   1.9950   4.5150   2.1450   10.490   3.3640 -5.972000 3.989000 
1 1 1   17    3   60 o   6.4270   1.8180   7.6400   2.7190   5.2140   2.4120 2.426000 3.635000 
1 1 1   17    3   61 o   14.600   1.4100   14.740   1.9560   14.460   2.0310 0.2747000 2.820000 
1 1 1   17    3   62 o   5.3960   1.7060   4.9930   2.2990   5.8000   2.5220 -0.8070000 3.413000 
1 1 1   17    4    0 o   51.350   0.4887   51.350   0.4887   51.350   0.4887 0.000000 0.000000 
1 1 1   17    4    1 o   48.450   0.3603   48.450   0.5089   48.450   0.5102 0.4681000E-02 0.7207000 
1 1 1   17    4    2 o  127.900   0.5960  127.100   0.8373  128.800   0.8485 -1.770000 1.192000 
1 1 1   17    4    3 o  134.500   0.6245  135.000   0.8865  134.000   0.8798 0.9417000 1.249000 
1 1 1   17    4    4 f   72.260   0.3952   73.190   0.5648   71.330   0.5529 1.855000 0.7903000 
1 1 1   17    4    5 o  133.500   0.6208  133.800   0.8790  133.300   0.8770 0.4114000 1.242000 
1 1 1   17    4    6 o   72.550   0.3939   72.250   0.5573   72.850   0.5569 -0.5983000 0.7878000 
1 1 1   17    4    7 o   76.760   0.4040   77.180   0.5768   76.350   0.5658 0.8278000 0.8080000 
1 1 1   17    4    8 f   70.930   0.3880   70.370   0.5505   71.490   0.5468 -1.116000 0.7759000 
1 1 1   17    4    9 o  137.300   0.6354  137.700   0.9008  137.000   0.8963 0.7406000 1.271000 
1 1 1   17    4   10 o   40.370   0.3857   40.890   0.5484   39.840   0.5426 1.056000 0.7714000 
1 1 1   17    4   11 o   55.850   0.4287   54.740   0.6086   56.960   0.6039 -2.218000 0.8574000 
1 1 1   17    4   12 o   47.210   0.3726   46.640   0.5280   47.770   0.5260 -1.126000 0.7453000 
1 1 1   17    4   13 o  107.200   0.5150  107.400   0.7291  107.100   0.7276 0.2788000 1.030000 
1 1 1   17    4   14 o  237.300   1.0690  237.000   1.5100  237.500   1.5130 -0.5322000 2.138000 
1 1 1   17    4   15 f  110.300   0.5285  110.600   0.7493  110.100   0.7454 0.4794000 1.057000 
1 1 1   17    4   16 o  109.700   0.5257  109.800   0.7426  109.700   0.7444 0.7101000E-01 1.051000 
1 1 1   17    4   17 o   84.610   0.4357   85.390   0.6210   83.840   0.6113 1.546000 0.8714000 
1 1 1   17    4   18 o   95.700   0.4723   96.280   0.6734   95.130   0.6625 1.152000 0.9446000 
1 1 1   17    4   19 f   71.040   0.4033   70.910   0.5698   71.170   0.5710 -0.2583000 0.8066000 
1 1 1   17    4   20 o  163.600   0.7492  163.400   1.0590  163.700   1.0600 -0.2517000 1.498000 
1 1 1   17    4   21 o  120.400   0.5712  120.600   0.8086  120.300   0.8070 0.2971000 1.142000 
1 1 1   17    4   22 o   70.730   0.4128   70.540   0.5796   70.930   0.5879 -0.3873000 0.8256000 
1 1 1   17    4   23 o   90.610   0.4670   90.640   0.6625   90.580   0.6582 0.6375000E-01 0.9339000 
1 1 1   17    4   24 o   34.380   0.5366   34.370   0.7481   34.390   0.7694 -0.2048000E-01 1.073000 
1 1 1   17    4   25 f   46.670   0.4831   47.030   0.6188   46.310   0.7420 0.7199000 0.9661000 
1 1 1   17    4   26 o   82.210   0.4477   82.360   0.6338   82.050   0.6324 0.3159000 0.8954000 
1 1 1   17    4   27 o   62.510   0.4158   62.610   0.5862   62.420   0.5900 0.1898000 0.8317000 
1 1 1   17    4   28 o   71.110   0.4032   70.330   0.5992   71.890   0.5398 -1.565000 0.8065000 
1 1 1   17    4   29 o   56.810   0.4012   55.960   0.5939   57.650   0.5397 -1.694000 0.8025000 
1 1 1   17    4   30 o   56.070   0.4026   55.460   0.5998   56.680   0.5373 -1.220000 0.8052000 
1 1 1   17    4   31 o  101.500   0.5100  101.900   0.7227  101.200   0.7197 0.6824000 1.020000 
1 1 1   17    4   32 o   20.180   0.9008   18.920   1.3260   21.440   1.2200 -2.522000 1.802000 
1 1 1   17    4   33 o   47.840   0.4443   47.100   0.6206   48.590   0.6359 -1.483000 0.8885000 
1 1 1   17    4   34 o   35.650   0.5249   36.210   0.7311   35.080   0.7533 1.133000 1.050000 
1 1 1   17    4   35 f   27.080   0.6612   28.420   0.8977   25.740   0.9710 2.677000 1.322000 
1 1 1   17    4   36 o   56.930   0.4215   56.520   0.5933   57.340   0.5989 -0.8264000 0.8430000 
1 1 1   17    4   37 o   9.3050   1.7270   10.760   2.2520   7.8540   2.6190 2.903000 3.454000 
1 1 1   17    4   38 o   18.530   0.9290   18.810   1.2860   18.250   1.3410 0.5647000 1.858000 
1 1 1   17    4   39 o   45.930   0.4912   47.090   0.6523   44.760   0.7346 2.329000 0.9824000 
1 1 1   17    4   40 o   50.420   0.4928   50.360   0.7633   50.470   0.6235 -0.1087000 0.9856000 
1 1 1   17    4   41 o   56.550   0.5622   57.610   0.7401   55.500   0.8464 2.110000 1.124000 
1 1 1   17    4   42 o   32.400   1.1410  ?   ?    32.400   1.1410      ?      ? 
1 1 1   17    4   43 o   46.570   0.5766   46.000   0.9617   47.130   0.6362 -1.130000 1.153000 
1 1 1   17    4   44 o   30.250   0.6944   29.850   1.0990   30.640   0.8490 -0.7879000 1.389000 
1 1 1   17    4   45 o   39.860   0.5120   41.140   0.7199   38.580   0.7282 2.556000 1.024000 
1 1 1   17    4   46 f   30.260   0.5926   30.010   0.8125   30.510   0.8629 -0.5071000 1.185000 
1 1 1   17    4   47 o   46.970   0.6499   46.290   0.9066   47.640   0.9314 -1.348000 1.300000 
1 1 1   17    4   48 o   44.760   0.5236   45.740   0.6840   43.780   0.7928 1.959000 1.047000 
1 1 1   17    4   49 o   7.5820   1.8680   6.8660   2.7530   8.2980   2.5260 -1.432000 3.737000 
1 1 1   17    4   50 o   8.4320   1.7290   7.1210   2.5580   9.7440   2.3270 -2.623000 3.458000 
1 1 1   17    4   51 o   10.790   1.6930   12.640   1.8310   8.9520   2.8490 3.684000 3.386000 
1 1 1   17    4   52 o   33.370   0.4960   33.040   0.6909   33.700   0.7117 -0.6549000 0.9919000 
1 1 1   17    4   53 o   12.810   1.7540  ?   ?    12.810   1.7540      ?      ? 
1 1 1   17    4   54 o   8.9060   1.9280   9.5280   2.9580   8.2850   2.4740 1.243000 3.857000 
1 1 1   17    4   55 o   5.7920   1.7710   6.1390   2.7050   5.4450   2.2870 0.6935000 3.542000 
1 1 1   17    4   56 o   9.1940   2.9900  ?   ?    9.1940   2.9900      ?      ? 
1 1 1   17    4   57 o   30.000   0.7217   30.050   1.0980   29.960   0.9374 0.9917000E-01 1.443000 
1 1 1   17    4   58 o   9.8630   2.1620   7.0780   2.7410   12.650   3.3440 -5.571000 4.324000 
1 1 1   17    4   59 o   14.830   1.7970   15.990   1.7290   13.660   3.1500 2.325000 3.593000 
1 1 1   17    4   60 o   6.2470   1.9590   4.9930   2.2850   7.5010   3.1830 -2.508000 3.918000 
1 1 1   17    4   61 o   16.490   1.2840   18.290   1.5730   14.690   2.0290 3.601000 2.567000 
1 1 1   17    4   62 o   7.9450   1.8920   6.1000   2.5800   9.7900   2.7680 -3.690000 3.784000 
1 1 1   17    5    0 o   67.100   0.5291   67.100   0.5291   67.100   0.5291 0.000000 0.000000 
1 1 1   17    5    1 o   68.230   0.3809   68.250   0.5400   68.210   0.5375 0.4317000E-01 0.7619000 
1 1 1   17    5    2 o   90.320   0.4512   90.060   0.6366   90.580   0.6395 -0.5185000 0.9023000 
1 1 1   17    5    3 o  192.700   0.8739  193.400   1.2400  192.000   1.2310 1.346000 1.748000 
1 1 1   17    5    4 o  228.600   1.0310  228.600   1.4580  228.700   1.4590 -0.1038000 2.063000 
1 1 1   17    5    5 o  121.200   0.5703  121.400   0.8082  121.000   0.8048 0.3832000 1.141000 
1 1 1   17    5    6 o   51.770   0.3595   52.700   0.5070   50.850   0.5099 1.851000 0.7191000 
1 1 1   17    5    7 o   97.570   0.4773   96.910   0.6715   98.230   0.6786 -1.327000 0.9546000 
1 1 1   17    5    8 o   80.110   0.4194   80.630   0.5955   79.590   0.5908 1.047000 0.8389000 
1 1 1   17    5    9 o  164.200   0.7508  163.800   1.0590  164.700   1.0640 -0.9372000 1.502000 
1 1 1   17    5   10 f   44.680   0.3772   44.590   0.5247   44.770   0.5421 -0.1858000 0.7545000 
1 1 1   17    5   11 o   94.370   0.4670   93.920   0.6596   94.830   0.6614 -0.9111000 0.9341000 
1 1 1   17    5   12 o  137.100   0.6359  136.600   0.8964  137.600   0.9022 -0.9493000 1.272000 
1 1 1   17    5   13 o  135.900   0.6312  136.000   0.8931  135.800   0.8922 0.1647000 1.262000 
1 1 1   17    5   14 o   99.710   0.4873   99.800   0.6902   99.630   0.6880 0.1675000 0.9745000 
1 1 1   17    5   15 o  101.800   0.4949  101.900   0.7014  101.700   0.6984 0.2327000 0.9898000 
1 1 1   17    5   16 o  129.100   0.6041  129.600   0.8573  128.700   0.8514 0.8786000 1.208000 
1 1 1   17    5   17 o   66.740   0.4202   67.450   0.5528   66.030   0.6330 1.424000 0.8404000 
1 1 1   17    5   18 o   64.180   0.3901   64.500   0.5518   63.850   0.5515 0.6565000 0.7802000 
1 1 1   17    5   19 o   36.670   0.4511   36.610   0.6275   36.730   0.6483 -0.1192000 0.9023000 
1 1 1   17    5   20 o  179.700   0.8190  178.200   1.1490  181.100   1.1680 -2.932000 1.638000 
1 1 1   17    5   21 o   87.610   0.4544   87.430   0.6416   87.780   0.6438 -0.3483000 0.9089000 
1 1 1   17    5   22 o  113.700   0.5463  113.800   0.7722  113.600   0.7730 0.1302000 1.093000 
1 1 1   17    5   23 o  174.900   0.7989  175.400   1.1330  174.400   1.1270 0.9227000 1.598000 
1 1 1   17    5   24 o   64.070   0.4131   64.230   0.5835   63.910   0.5847 0.3264000 0.8261000 
1 1 1   17    5   25 o  138.100   0.6121  137.000   0.9062  139.100   0.8231 -2.148000 1.224000 
1 1 1   17    5   26 o   64.360   0.4023   63.680   0.5939   65.030   0.5428 -1.345000 0.8046000 
1 1 1   17    5   27 f   97.730   0.4687   98.730   0.7032   96.730   0.6198 2.004000 0.9374000 
1 1 1   17    5   28 o   42.120   0.4741   41.900   0.6674   42.340   0.6735 -0.4368000 0.9481000 
1 1 1   17    5   29 o   28.320   0.6387   28.150   0.9115   28.490   0.8949 -0.3359000 1.277000 
1 1 1   17    5   30 o   39.710   0.4820   38.910   0.6815   40.510   0.6818 -1.606000 0.9640000 
1 1 1   17    5   31 o   55.140   0.4307   53.940   0.6105   56.330   0.6077 -2.388000 0.8614000 
1 1 1   17    5   32 o   48.160   0.4493   48.010   0.6311   48.320   0.6397 -0.3046000 0.8986000 
1 1 1   17    5   33 o   23.350   0.7408   23.220   1.0430   23.470   1.0520 -0.2512000 1.482000 
1 1 1   17    5   34 o   23.710   0.9119   21.060   1.1460   26.360   1.4190 -5.292000 1.824000 
1 1 1   17    5   35 f   14.980   1.2020   13.300   1.8910   16.660   1.4850 -3.362000 2.404000 
1 1 1   17    5   36 o   23.040   0.8733   22.570   1.4070   23.520   1.0350 -0.9517000 1.747000 
1 1 1   17    5   37 o   25.870   0.7846   25.340   1.2610   26.400   0.9339 -1.069000 1.569000 
1 1 1   17    5   38 o   49.220   0.4990   49.490   0.7818   48.940   0.6203 0.5545000 0.9980000 
1 1 1   17    5   39 o   13.880   1.4350   15.190   2.1070   12.580   1.9490 2.614000 2.870000 
1 1 1   17    5   40 o   13.140   1.4990   15.010   2.0940   11.280   2.1460 3.729000 2.998000 
1 1 1   17    5   41 o   37.790   0.6204   36.990   0.9471   38.590   0.8015 -1.601000 1.241000 
1 1 1   17    5   42 o   12.520   1.7640   12.970   2.5820   12.060   2.4030 0.9044000 3.528000 
1 1 1   17    5   43 o   32.820   0.6516   32.900   1.0280   32.750   0.8010 0.1489000 1.303000 
1 1 1   17    5   44 f   24.000   0.7561   23.900   1.0860   24.100   1.0530 -0.2002000 1.512000 
1 1 1   17    5   45 o   52.070   0.4459   51.830   0.6363   52.320   0.6250 -0.4930000 0.8919000 
1 1 1   17    5   46 o   36.630   0.5336   37.540   0.7504   35.720   0.7589 1.824000 1.067000 
1 1 1   17    5   47 o   38.110   0.6798   43.990   0.9972   32.230   0.9242 11.76000 1.360000 
1 1 1   17    5   48 o   16.840   1.0910   16.390   1.6170   17.290   1.4640 -0.8980000 2.182000 
1 1 1   17    5   49 o   9.6750   1.6340   12.650   2.0380   6.6980   2.5550 5.954000 3.268000 
1 1 1   17    5   50 o   5.1150   2.2040   5.1150   2.2040  ?   ?       ?      ? 
1 1 1   17    5   51 o   4.3120   1.4290   3.4920   1.7450   5.1310   2.2630 -1.639000 2.858000 
1 1 1   17    5   52 f   21.870   0.7192   21.990   0.9970   21.740   1.0370 0.2498000 1.438000 
1 1 1   17    5   53 o   22.760   0.9090   21.290   1.6210   24.240   0.8233 -2.954000 1.818000 
1 1 1   17    5   54 o   22.990   0.8266   22.630   1.3840   23.360   0.9045 -0.7380000 1.653000 
1 1 1   17    5   55 o   5.3640   1.7030   7.0460   2.8970   3.6820   1.7900 3.364000 3.406000 
1 1 1   17    5   56 o   3.8200   1.8800  ?   ?    3.8200   1.8800      ?      ? 
1 1 1   17    5   57 o   16.990   1.2300   16.410   1.9620   17.580   1.4820 -1.168000 2.459000 
1 1 1   17    5   58 o   18.540   1.0600   19.360   1.5130   17.720   1.4850 1.641000 2.120000 
1 1 1   17    5   59 o   16.930   1.6470   16.680   1.7680   17.180   2.7810 -0.5022000 3.295000 
1 1 1   17    5   60 o   7.5000   2.1470   6.3270   2.6010   8.6730   3.4170 -2.347000 4.294000 
1 1 1   17    5   61 o   20.490   1.2100   19.440   1.4920   21.540   1.9050 -2.104000 2.420000 
1 1 1   17    5   62 o   6.6360   1.8950   7.8680   2.7900   5.4040   2.5650 2.464000 3.790000 
1 1 1   17    6    0 o  136.700   0.8937  136.700   0.8937  136.700   0.8937 0.000000 0.000000 
1 1 1   17    6    1 o   11.710   1.0480   10.580   1.6200   12.840   1.3290 -2.258000 2.095000 
1 1 1   17    6    2 f  175.500   0.7988  174.200   1.1220  176.700   1.1380 -2.572000 1.598000 
1 1 1   17    6    3 o  206.000   0.9316  206.200   1.3190  205.800   1.3160 0.3345000 1.863000 
1 1 1   17    6    4 o  186.900   0.8486  187.100   1.2020  186.700   1.1990 0.4240000 1.697000 
1 1 1   17    6    5 o  106.200   0.5109  106.900   0.7250  105.500   0.7200 1.440000 1.022000 
1 1 1   17    6    6 o   23.310   0.5486   23.010   0.7859   23.600   0.7656 -0.5911000 1.097000 
1 1 1   17    6    7 o  115.100   0.5452  114.700   0.7682  115.400   0.7738 -0.7124000 1.090000 
1 1 1   17    6    8 o  213.800   0.9657  213.500   1.3640  214.000   1.3680 -0.5404000 1.931000 
1 1 1   17    6    9 o  214.300   0.9684  214.200   1.3690  214.300   1.3700 -0.1886000 1.937000 
1 1 1   17    6   10 o  217.700   0.9836  217.100   1.3870  218.400   1.3950 -1.378000 1.967000 
1 1 1   17    6   11 o  151.600   0.6978  150.800   0.9813  152.300   0.9922 -1.516000 1.396000 
1 1 1   17    6   12 o   85.520   0.4376   84.880   0.6173   86.160   0.6204 -1.281000 0.8752000 
1 1 1   17    6   13 o   25.610   0.5329   25.960   0.7484   25.260   0.7588 0.7021000 1.066000 
1 1 1   17    6   14 o  120.000   0.5660  120.500   0.8046  119.500   0.7963 1.027000 1.132000 
1 1 1   17    6   15 o  144.200   0.6669  144.100   0.9436  144.200   0.9428 -0.6078000E-01 1.334000 
1 1 1   17    6   16 o  204.800   0.9274  205.300   1.3150  204.300   1.3080 0.9439000 1.855000 
1 1 1   17    6   17 o   99.180   0.4871   99.370   0.6909   98.980   0.6868 0.3962000 0.9742000 
1 1 1   17    6   18 o   65.560   0.4575   66.830   0.6532   64.290   0.6408 2.533000 0.9150000 
1 1 1   17    6   19 o   62.540   0.4274   61.970   0.6459   63.100   0.5600 -1.131000 0.8548000 
1 1 1   17    6   20 o   56.700   0.4059   56.190   0.5719   57.210   0.5762 -1.021000 0.8118000 
1 1 1   17    6   21 o  125.500   0.5915  125.200   0.8350  125.700   0.8380 -0.4614000 1.183000 
1 1 1   17    6   22 f   62.600   0.4409   63.020   0.5860   62.170   0.6588 0.8510000 0.8817000 
1 1 1   17    6   23 o  129.200   0.5776  129.400   0.8614  128.900   0.7698 0.5140000 1.155000 
1 1 1   17    6   24 o   91.750   0.4753   90.990   0.6693   92.500   0.6750 -1.505000 0.9506000 
1 1 1   17    6   25 o   64.340   0.4184   63.880   0.5930   64.810   0.5905 -0.9323000 0.8369000 
1 1 1   17    6   26 o   26.850   0.6667   26.360   0.9315   27.350   0.9541 -0.9914000 1.333000 
1 1 1   17    6   27 o   59.400   0.4196   58.730   0.5891   60.070   0.5977 -1.341000 0.8392000 
1 1 1   17    6   28 o   61.220   0.4232   60.200   0.5949   62.250   0.6021 -2.051000 0.8464000 
1 1 1   17    6   29 o   20.690   0.8443   18.800   1.2800   22.580   1.1010 -3.777000 1.689000 
1 1 1   17    6   30 o   72.240   0.4351   72.280   0.6177   72.200   0.6129 0.7761000E-01 0.8702000 
1 1 1   17    6   31 o  123.700   0.5914  123.500   0.8347  123.900   0.8379 -0.4009000 1.183000 
1 1 1   17    6   32 o   76.670   0.4400   77.120   0.6259   76.210   0.6184 0.9134000 0.8799000 
1 1 1   17    6   33 o   46.500   0.5022   47.600   0.7809   45.400   0.6316 2.192000 1.004000 
1 1 1   17    6   34 o   28.890   0.7241   28.980   1.1280   28.790   0.9083 0.1899000 1.448000 
1 1 1   17    6   35 o   38.280   0.5749   37.860   0.9020   38.700   0.7131 -0.8408000 1.150000 
1 1 1   17    6   36 o   34.720   0.6131   34.790   0.9590   34.640   0.7642 0.1506000 1.226000 
1 1 1   17    6   37 o   68.450   0.4409   68.250   0.6394   68.640   0.6071 -0.3903000 0.8817000 
1 1 1   17    6   38 o   64.630   0.4410   64.890   0.6461   64.370   0.6004 0.5169000 0.8820000 
1 1 1   17    6   39 o   58.880   0.4783   58.620   0.7478   59.140   0.5967 -0.5243000 0.9567000 
1 1 1   17    6   40 o   12.190   1.6880   12.960   2.5610   11.420   2.1990 1.542000 3.375000 
1 1 1   17    6   41 o   50.510   0.5432   51.970   0.7874   49.040   0.7484 2.930000 1.086000 
1 1 1   17    6   42 o   48.170   0.4620   49.050   0.6505   47.300   0.6564 1.757000 0.9241000 
1 1 1   17    6   43 o   47.250   0.4674   46.770   0.6810   47.730   0.6405 -0.9534000 0.9348000 
1 1 1   17    6   44 o   43.520   0.4858   43.500   0.7000   43.550   0.6738 -0.5332000E-01 0.9716000 
1 1 1   17    6   45 o   45.950   0.4704   45.300   0.6808   46.610   0.6494 -1.309000 0.9409000 
1 1 1   17    6   46 o   52.920   0.4502   53.160   0.6419   52.670   0.6314 0.4963000 0.9004000 
1 1 1   17    6   47 o   22.940   1.0520   22.600   1.4390   23.270   1.5360 -0.6744000 2.105000 
1 1 1   17    6   48 o   12.360   1.5480   10.300   2.5300   14.420   1.7840 -4.121000 3.095000 
1 1 1   17    6   49 o   22.060   0.8085   22.860   1.1150   21.260   1.1720 1.594000 1.617000 
1 1 1   17    6   50 o   4.3380   1.4430   4.6950   2.1200   3.9810   1.9590 0.7144000 2.886000 
1 1 1   17    6   51 o   5.0950   1.5520   4.5370   2.0700   5.6520   2.3140 -1.115000 3.105000 
1 1 1   17    6   52 o   5.5310   1.5760   4.6060   2.1130   6.4560   2.3390 -1.850000 3.152000 
1 1 1   17    6   53 o   9.0270   1.6060   9.5890   2.2260   8.4650   2.3160 1.124000 3.212000 
1 1 1   17    6   54 o   4.6850   1.5540   4.4430   2.1610   4.9270   2.2350 -0.4847000 3.109000 
1 1 1   17    6   55 o   14.620   1.6430   10.230   3.0800   19.020   1.1460 -8.783000 3.287000 
1 1 1   17    6   56 o   7.1440   2.7170  ?   ?    7.1440   2.7170      ?      ? 
1 1 1   17    6   57 o   6.5370   1.9240   6.8510   2.8240   6.2230   2.6130 0.6277000 3.848000 
1 1 1   17    6   58 o   6.8450   1.9200   7.4560   2.8240   6.2330   2.6030 1.224000 3.841000 
1 1 1   17    6   59 o   13.460   1.6080   15.840   1.9570   11.080   2.5520 4.760000 3.216000 
1 1 1   17    6   60 o   18.750   1.0260   18.630   1.5710   18.880   1.3200 -0.2546000 2.052000 
1 1 1   17    6   61 o   19.500   1.2670   19.110   1.5260   19.880   2.0230 -0.7739000 2.534000 
1 1 1   17    6   62 o   6.7440   2.0090   5.3380   2.4130   8.1500   3.2130 -2.811000 4.018000 
1 1 1   17    7    0 o  151.500   0.9843  151.500   0.9843  151.500   0.9843 0.000000 0.000000 
1 1 1   17    7    1 o   71.310   0.3890   71.180   0.5463   71.440   0.5540 -0.2633000 0.7780000 
1 1 1   17    7    2 o  159.900   0.7319  159.700   1.0340  160.100   1.0360 -0.3189000 1.464000 
1 1 1   17    7    3 o  119.800   0.5653  120.000   0.7994  119.700   0.7994 0.2465000 1.131000 
1 1 1   17    7    4 o  216.300   0.9770  216.000   1.3800  216.600   1.3840 -0.6132000 1.954000 
1 1 1   17    7    5 o  163.500   0.7478  164.400   1.0620  162.700   1.0530 1.704000 1.496000 
1 1 1   17    7    6 o  114.800   0.5461  113.300   0.7629  116.400   0.7817 -3.099000 1.092000 
1 1 1   17    7    7 o  187.500   0.8515  187.400   1.2030  187.600   1.2050 -0.2703000 1.703000 
1 1 1   17    7    8 o  126.100   0.5916  125.500   0.8321  126.700   0.8412 -1.190000 1.183000 
1 1 1   17    7    9 o  232.500   1.0480  231.900   1.4790  233.000   1.4860 -1.161000 2.097000 
1 1 1   17    7   10 o  254.900   1.1470  254.300   1.6190  255.500   1.6260 -1.231000 2.294000 
1 1 1   17    7   11 o  171.200   0.7817  171.100   1.1050  171.200   1.1060 -0.1084000 1.563000 
1 1 1   17    7   12 o   63.750   0.3825   63.850   0.5446   63.660   0.5373 0.1837000 0.7650000 
1 1 1   17    7   13 o  110.600   0.5288  111.000   0.7495  110.200   0.7460 0.7310000 1.058000 
1 1 1   17    7   14 o  133.300   0.6214  133.500   0.8801  133.100   0.8774 0.3934000 1.243000 
1 1 1   17    7   15 o  163.400   0.7489  163.300   1.0580  163.500   1.0600 -0.2743000 1.498000 
1 1 1   17    7   16 o  197.300   0.8952  197.200   1.2650  197.500   1.2670 -0.2930000 1.790000 
1 1 1   17    7   17 o   58.600   0.4201   58.480   0.6427   58.730   0.5411 -0.2505000 0.8402000 
1 1 1   17    7   18 o  129.800   0.5768  130.200   0.8617  129.400   0.7670 0.8536000 1.154000 
1 1 1   17    7   19 o   32.290   0.6674   35.510   0.7622   29.070   1.0960 6.443000 1.335000 
1 1 1   17    7   20 o   70.130   0.4151   71.510   0.5863   68.750   0.5879 2.762000 0.8303000 
1 1 1   17    7   21 o   26.810   0.6340   27.390   0.8861   26.240   0.9069 1.144000 1.268000 
1 1 1   17    7   22 o   91.460   0.5068   90.460   0.6598   92.460   0.7694 -2.003000 1.014000 
1 1 1   17    7   23 o   86.610   0.4593   86.220   0.6434   86.990   0.6558 -0.7676000 0.9187000 
1 1 1   17    7   24 o  140.200   0.6557  139.900   0.9251  140.500   0.9295 -0.6049000 1.311000 
1 1 1   17    7   25 o   75.680   0.4358   76.430   0.6183   74.930   0.6143 1.508000 0.8716000 
1 1 1   17    7   26 o   33.400   0.5565   34.320   0.7522   32.480   0.8203 1.831000 1.113000 
1 1 1   17    7   27 o   83.660   0.4518   83.050   0.6347   84.270   0.6431 -1.220000 0.9036000 
1 1 1   17    7   28 o   57.400   0.4224   57.060   0.5856   57.740   0.6089 -0.6808000 0.8448000 
1 1 1   17    7   29 o  183.100   0.9044  182.100   1.3620  184.100   1.1900 -1.973000 1.809000 
1 1 1   17    7   30 o   22.400   0.8856   23.120   1.3310   21.670   1.1680 1.454000 1.771000 
1 1 1   17    7   31 o   82.130   0.4948   82.450   0.7557   81.810   0.6391 0.6394000 0.9897000 
1 1 1   17    7   32 o   34.000   0.6220   35.080   0.9542   32.920   0.7980 2.159000 1.244000 
1 1 1   17    7   33 o   60.560   0.4329   58.650   0.6258   62.460   0.5983 -3.810000 0.8658000 
1 1 1   17    7   34 f   45.600   0.5154   45.920   0.7962   45.270   0.6546 0.6540000 1.031000 
1 1 1   17    7   35 o   33.840   0.5884   32.610   0.8972   35.080   0.7614 -2.470000 1.177000 
1 1 1   17    7   36 o   61.450   0.4408   61.210   0.6404   61.680   0.6058 -0.4732000 0.8816000 
1 1 1   17    7   37 o   70.340   0.4423   69.680   0.6403   71.000   0.6104 -1.311000 0.8846000 
1 1 1   17    7   38 o   26.500   0.9857   27.480   1.4650   25.530   1.3190 1.944000 1.971000 
1 1 1   17    7   39 o   16.910   1.1950   16.600   1.9190   17.230   1.4250 -0.6259000 2.390000 
1 1 1   17    7   40 o   25.200   0.9306   27.830   1.4800   22.560   1.1290 5.275000 1.861000 
1 1 1   17    7   41 o   21.110   1.0830   22.900   1.1580   19.330   1.8300 3.574000 2.166000 
1 1 1   17    7   42 o   36.200   0.5558   37.030   0.7939   35.370   0.7780 1.665000 1.112000 
1 1 1   17    7   43 o   53.730   0.4453   53.620   0.6391   53.830   0.6203 -0.2085000 0.8906000 
1 1 1   17    7   44 o   9.7120   1.7980   9.3030   2.6560   10.120   2.4240 -0.8186000 3.596000 
1 1 1   17    7   45 o   54.170   0.4505   53.150   0.6422   55.200   0.6320 -2.047000 0.9010000 
1 1 1   17    7   46 o   15.730   1.2070   15.330   1.7720   16.130   1.6400 -0.8024000 2.414000 
1 1 1   17    7   47 o   39.470   0.5221   38.150   0.7698   40.780   0.7056 -2.626000 1.044000 
1 1 1   17    7   48 o   39.250   0.5746   39.750   0.7452   38.750   0.8747 0.9996000 1.149000 
1 1 1   17    7   49 o   25.250   0.6766   25.040   1.0310   25.460   0.8769 -0.4245000 1.353000 
1 1 1   17    7   50 o   14.380   1.2740   14.910   1.8020   13.840   1.8030 1.061000 2.549000 
1 1 1   17    7   51 o   27.600   0.6049   27.810   0.8129   27.400   0.8959 0.4146000 1.210000 
1 1 1   17    7   52 o   36.060   0.4579   35.860   0.6539   36.250   0.6411 -0.3924000 0.9157000 
1 1 1   17    7   53 o   18.120   0.8777   17.620   1.1520   18.610   1.3240 -0.9903000 1.755000 
1 1 1   17    7   54 o   4.1330   1.9620  ?   ?    4.1330   1.9620      ?      ? 
1 1 1   17    7   55 o   8.8510   1.8850   8.2440   3.0830   9.4580   2.1700 -1.214000 3.770000 
1 1 1   17    7   56 o   7.3400   1.5950   4.6710   2.2840   10.010   2.2280 -5.338000 3.190000 
1 1 1   17    7   57 o   12.120   1.8520   11.390   2.8180   12.850   2.4040 -1.457000 3.704000 
1 1 1   17    7   58 o   5.3760   1.7320   5.6280   2.5380   5.1240   2.3580 0.5035000 3.464000 
1 1 1   17    7   59 o   11.780   1.9140   12.220   2.7050   11.340   2.7080 0.8807000 3.827000 
1 1 1   17    7   60 o   6.2440   1.8430   6.5070   2.6950   5.9810   2.5150 0.5260000 3.686000 
1 1 1   17    7   61 o   15.290   1.2710   14.030   2.1630   16.550   1.3330 -2.521000 2.541000 
1 1 1   17    7   62 o   11.220   1.9870   13.290   2.2200   9.1500   3.2970 4.144000 3.974000 
1 1 1   17    8    0 o  124.500   0.8242  124.500   0.8242  124.500   0.8242 0.000000 0.000000 
1 1 1   17    8    1 o   30.880   0.4303   30.910   0.5978   30.860   0.6192 0.5204000E-01 0.8607000 
1 1 1   17    8    2 o   35.490   0.4076   34.790   0.5964   36.180   0.5558 -1.394000 0.8153000 
1 1 1   17    8    3 o  154.700   0.7118  155.000   1.0080  154.500   1.0050 0.4702000 1.424000 
1 1 1   17    8    4 o  269.000   1.2090  267.400   1.7000  270.600   1.7200 -3.155000 2.418000 
1 1 1   17    8    5 o  123.400   0.5801  123.000   0.8175  123.700   0.8234 -0.7243000 1.160000 
1 1 1   17    8    6 o   57.740   0.3713   56.580   0.5137   58.900   0.5364 -2.317000 0.7427000 
1 1 1   17    8    7 o   59.040   0.3768   58.980   0.5298   59.090   0.5360 -0.1104000 0.7536000 
1 1 1   17    8    8 o  164.800   0.7545  164.700   1.0660  165.000   1.0680 -0.2764000 1.509000 
1 1 1   17    8    9 o   55.020   0.3786   54.900   0.5327   55.140   0.5381 -0.2345000 0.7572000 
1 1 1   17    8   10 o  309.600   1.3890  309.800   1.9650  309.500   1.9630 0.2927000 2.778000 
1 1 1   17    8   11 o   96.520   0.4781   95.980   0.6707   97.070   0.6816 -1.091000 0.9563000 
1 1 1   17    8   12 o  130.800   0.6109  131.400   0.8682  130.200   0.8598 1.243000 1.222000 
1 1 1   17    8   13 o  147.600   0.6466  147.400   0.9622  147.900   0.8642 -0.5132000 1.293000 
1 1 1   17    8   14 o   39.760   0.4563   39.520   0.6876   40.000   0.5999 -0.4789000 0.9125000 
1 1 1   17    8   15 o   50.290   0.3915   50.110   0.5527   50.460   0.5547 -0.3584000 0.7830000 
1 1 1   17    8   16 o  129.800   0.6088  128.800   0.8546  130.900   0.8674 -2.084000 1.218000 
1 1 1   17    8   17 o   82.310   0.4349   81.870   0.6112   82.750   0.6189 -0.8783000 0.8698000 
1 1 1   17    8   18 o  105.500   0.5138  105.200   0.7256  105.700   0.7278 -0.5417000 1.028000 
1 1 1   17    8   19 o  181.100   0.8254  181.000   1.1670  181.100   1.1670 -0.8293000E-01 1.651000 
1 1 1   17    8   20 o  110.600   0.5354  111.200   0.7608  110.000   0.7535 1.240000 1.071000 
1 1 1   17    8   21 o  135.300   0.6342  135.500   0.8977  135.100   0.8959 0.3990000 1.268000 
1 1 1   17    8   22 o   59.510   0.4441   59.150   0.5720   59.880   0.6794 -0.7306000 0.8881000 
1 1 1   17    8   23 o  137.900   0.6443  139.500   0.9198  136.300   0.9026 3.187000 1.289000 
1 1 1   17    8   24 o   74.420   0.4725   75.170   0.7200   73.670   0.6121 1.497000 0.9450000 
1 1 1   17    8   25 o   68.590   0.5445   68.220   0.8478   68.960   0.6835 -0.7346000 1.089000 
1 1 1   17    8   26 o   16.560   1.5230   14.160   2.6580   18.970   1.4870 -4.814000 3.046000 
1 1 1   17    8   27 o   70.980   0.4629   70.540   0.7032   71.410   0.6023 -0.8702000 0.9259000 
1 1 1   17    8   28 o   33.620   0.5766   33.720   0.8347   33.530   0.7957 0.1913000 1.153000 
1 1 1   17    8   29 o   81.360   0.4517   80.140   0.6450   82.570   0.6325 -2.427000 0.9033000 
1 1 1   17    8   30 o   57.890   0.4395   57.720   0.6331   58.060   0.6099 -0.3370000 0.8791000 
1 1 1   17    8   31 o  146.300   0.6844  146.300   0.9701  146.200   0.9657 0.4855000E-01 1.369000 
1 1 1   17    8   32 o   37.510   0.5400   37.980   0.7958   37.030   0.7301 0.9510000 1.080000 
1 1 1   17    8   33 o   55.770   0.4838   55.420   0.7421   56.110   0.6208 -0.6976000 0.9676000 
1 1 1   17    8   34 o   72.030   0.4440   71.580   0.6359   72.490   0.6198 -0.9080000 0.8880000 
1 1 1   17    8   35 o   43.540   0.4902   43.590   0.7244   43.490   0.6606 0.9985000E-01 0.9804000 
1 1 1   17    8   36 o   58.870   0.4831   59.510   0.7479   58.230   0.6117 1.278000 0.9662000 
1 1 1   17    8   37 o   32.480   0.6635   32.410   1.0390   32.540   0.8256 -0.1297000 1.327000 
1 1 1   17    8   38 o   52.520   0.5221   52.610   0.7660   52.430   0.7096 0.1795000 1.044000 
1 1 1   17    8   39 o   54.710   0.4401   54.500   0.6291   54.920   0.6156 -0.4150000 0.8802000 
1 1 1   17    8   40 o   30.210   0.7643   27.260   0.9764   33.160   1.1760 -5.896000 1.529000 
1 1 1   17    8   41 o   46.310   0.5150   46.490   0.7825   46.140   0.6699 0.3451000 1.030000 
1 1 1   17    8   42 o   40.600   0.5124   40.770   0.7432   40.420   0.7055 0.3452000 1.025000 
1 1 1   17    8   43 o   15.860   1.1900   15.630   1.7520   16.100   1.6110 -0.4659000 2.380000 
1 1 1   17    8   44 o   44.300   0.4877   44.090   0.7044   44.510   0.6747 -0.4149000 0.9754000 
1 1 1   17    8   45 o   35.230   0.6210   35.800   0.8211   34.660   0.9320 1.140000 1.242000 
1 1 1   17    8   46 o   12.150   1.5960   13.300   2.0410   11.000   2.4530 2.292000 3.191000 
1 1 1   17    8   47 o   62.470   0.4196   62.490   0.6266   62.460   0.5582 0.3251000E-01 0.8392000 
1 1 1   17    8   48 o   14.960   1.2930   14.640   1.8320   15.280   1.8260 -0.6396000 2.586000 
1 1 1   17    8   49 o   16.460   1.0340   17.110   1.5130   15.800   1.4100 1.307000 2.068000 
1 1 1   17    8   50 o   11.790   1.5050   11.780   2.1450   11.800   2.1110 -0.2147000E-01 3.010000 
1 1 1   17    8   51 o   47.780   0.4457   48.180   0.6346   47.370   0.6260 0.8075000 0.8914000 
1 1 1   17    8   52 o   22.220   0.7590   21.980   1.1020   22.460   1.0440 -0.4767000 1.518000 
1 1 1   17    8   53 o   19.470   0.8045   19.670   1.1010   19.260   1.1740 0.4104000 1.609000 
1 1 1   17    8   54 o   10.080   1.4650   8.6100   2.1520   11.550   1.9890 -2.942000 2.930000 
1 1 1   17    8   55 o   28.960   0.7266   29.410   1.2110   28.520   0.8028 0.8914000 1.453000 
1 1 1   17    8   56 o   15.350   1.3410   15.020   2.4240   15.680   1.1480 -0.6606000 2.683000 
1 1 1   17    8   57 o   20.150   0.9912   21.490   1.5380   18.810   1.2500 2.681000 1.982000 
1 1 1   17    8   58 o   10.070   2.0010   10.520   2.8700   9.6280   2.7890 0.8891000 4.002000 
1 1 1   17    8   59 o   6.5620   1.9810   7.3710   2.9870   5.7520   2.6020 1.619000 3.962000 
1 1 1   17    8   60 o   9.0360   1.9050   7.0710   2.8210   11.000   2.5600 -3.929000 3.809000 
1 1 1   17    8   61 o   7.8610   1.9290   8.1670   2.8580   7.5560   2.5920 0.6112000 3.859000 
1 1 1   17    9    0 o  112.400   0.7562  112.400   0.7562  112.400   0.7562 0.000000 0.000000 
1 1 1   17    9    1 o   50.030   0.3723   50.520   0.5289   49.530   0.5242 0.9819000 0.7447000 
1 1 1   17    9    2 o   33.240   0.4336   33.730   0.5986   32.750   0.6275 0.9855000 0.8672000 
1 1 1   17    9    3 o  135.200   0.6288  135.900   0.8940  134.500   0.8845 1.407000 1.258000 
1 1 1   17    9    4 o  106.200   0.5140  105.900   0.7255  106.600   0.7284 -0.6290000 1.028000 
1 1 1   17    9    5 o  186.800   0.8495  186.800   1.2010  186.800   1.2020 -0.2997000E-01 1.699000 
1 1 1   17    9    6 o  127.400   0.5975  128.100   0.8490  126.700   0.8410 1.403000 1.195000 
1 1 1   17    9    7 o   77.290   0.3937   77.280   0.5889   77.290   0.5228 -0.8667000E-02 0.7875000 
1 1 1   17    9    8 o  185.300   0.7998  185.000   1.1900  185.600   1.0690 -0.5564000 1.600000 
1 1 1   17    9    9 o  119.200   0.5659  119.700   0.8027  118.700   0.7979 1.031000 1.132000 
1 1 1   17    9   10 o  190.800   0.8669  191.200   1.2280  190.300   1.2240 0.8321000 1.734000 
1 1 1   17    9   11 o   69.620   0.4646   70.060   0.6560   69.180   0.6582 0.8841000 0.9293000 
1 1 1   17    9   12 o  114.000   0.5454  114.800   0.7750  113.300   0.7677 1.419000 1.091000 
1 1 1   17    9   13 o   99.650   0.4905   99.410   0.6912   99.880   0.6961 -0.4654000 0.9810000 
1 1 1   17    9   14 o  181.000   0.8248  181.800   1.1710  180.200   1.1610 1.688000 1.650000 
1 1 1   17    9   15 o   41.740   0.4202   42.090   0.5816   41.390   0.6067 0.6983000 0.8404000 
1 1 1   17    9   16 o  130.000   0.6103  130.300   0.8642  129.700   0.8621 0.6402000 1.221000 
1 1 1   17    9   17 o  120.200   0.6184  120.600   0.9373  119.700   0.8071 0.9301000 1.237000 
1 1 1   17    9   18 o   64.420   0.4360   64.630   0.6585   64.210   0.5716 0.4179000 0.8719000 
1 1 1   17    9   19 o   45.950   0.4768   46.340   0.7276   45.550   0.6162 0.7892000 0.9535000 
1 1 1   17    9   20 o   34.580   0.5653   34.160   0.8622   35.010   0.7312 -0.8488000 1.131000 
1 1 1   17    9   21 o  173.300   0.8565  173.100   1.2940  173.500   1.1220 -0.4056000 1.713000 
1 1 1   17    9   22 o   53.800   0.4232   54.160   0.6028   53.450   0.5941 0.7143000 0.8463000 
1 1 1   17    9   23 o   69.930   0.4291   70.130   0.6093   69.740   0.6042 0.3904000 0.8581000 
1 1 1   17    9   24 o   74.310   0.4394   73.980   0.6221   74.640   0.6208 -0.6599000 0.8789000 
1 1 1   17    9   25 o   84.220   0.4581   84.420   0.6566   84.010   0.6389 0.4155000 0.9161000 
1 1 1   17    9   26 o   64.910   0.4296   64.470   0.6153   65.340   0.5997 -0.8702000 0.8592000 
1 1 1   17    9   27 o  120.500   0.5778  119.400   0.8139  121.700   0.8203 -2.268000 1.156000 
1 1 1   17    9   28 o   73.750   0.4404   73.000   0.6293   74.500   0.6162 -1.494000 0.8808000 
1 1 1   17    9   29 f   55.570   0.4448   54.770   0.6414   56.380   0.6163 -1.609000 0.8895000 
1 1 1   17    9   30 o   57.170   0.4447   57.570   0.6536   56.780   0.6031 0.7881000 0.8893000 
1 1 1   17    9   31 o   47.720   0.5192   47.330   0.7026   48.110   0.7645 -0.7836000 1.038000 
1 1 1   17    9   32 o   60.070   0.4416   59.850   0.6414   60.280   0.6070 -0.4324000 0.8831000 
1 1 1   17    9   33 o   51.170   0.6151   47.780   1.0020   54.560   0.7143 -6.774000 1.230000 
1 1 1   17    9   34 o   42.230   0.5907   43.190   0.8511   41.270   0.8193 1.927000 1.181000 
1 1 1   17    9   35 o   32.960   0.6515   34.490   0.9969   31.430   0.8391 3.069000 1.303000 
1 1 1   17    9   36 f   28.560   0.7264   28.580   1.1200   28.530   0.9249 0.5691000E-01 1.453000 
1 1 1   17    9   37 o  111.200   0.5500  111.500   0.7795  110.900   0.7762 0.6265000 1.100000 
1 1 1   17    9   38 o   7.0300   1.8040   8.8160   2.7000   5.2450   2.3920 3.571000 3.607000 
1 1 1   17    9   39 o   48.400   0.4670   47.140   0.6772   49.660   0.6432 -2.523000 0.9340000 
1 1 1   17    9   40 o   28.960   0.7958   25.280   1.2600   32.650   0.9718 -7.367000 1.592000 
1 1 1   17    9   41 o   42.670   0.5877   43.010   0.8250   42.330   0.8371 0.6882000 1.175000 
1 1 1   17    9   42 o   56.210   0.4496   56.280   0.6462   56.130   0.6253 0.1469000 0.8993000 
1 1 1   17    9   43 o   17.970   1.0560   17.440   1.5590   18.500   1.4230 -1.057000 2.111000 
1 1 1   17    9   44 o   31.310   0.6347   30.930   0.9237   31.700   0.8707 -0.7763000 1.269000 
1 1 1   17    9   45 o   22.910   0.7868   22.620   1.2020   23.210   1.0150 -0.5881000 1.574000 
1 1 1   17    9   46 o   17.040   1.0600   18.630   1.4360   15.460   1.5610 3.174000 2.121000 
1 1 1   17    9   47 o   33.790   0.5725   33.620   0.8488   33.960   0.7686 -0.3420000 1.145000 
1 1 1   17    9   48 o   37.010   0.5243   37.720   0.7720   36.300   0.7095 1.422000 1.049000 
1 1 1   17    9   49 o   16.060   1.1410   14.670   1.7660   17.460   1.4450 -2.794000 2.282000 
1 1 1   17    9   50 o   31.270   0.8569   20.240   1.4340   42.300   0.9389 -22.06000 1.714000 
1 1 1   17    9   51 o   28.800   0.6211   28.890   0.8828   28.710   0.8739 0.1848000 1.242000 
1 1 1   17    9   52 o   23.680   0.7313   25.020   0.9953   22.330   1.0720 2.686000 1.463000 
1 1 1   17    9   53 o   24.100   0.7496   24.370   1.1690   23.840   0.9390 0.5301000 1.499000 
1 1 1   17    9   54 o   21.390   0.7312   21.490   0.9797   21.290   1.0860 0.2017000 1.462000 
1 1 1   17    9   55 o   26.490   0.8248   22.240   1.1020   30.740   1.2280 -8.502000 1.650000 
1 1 1   17    9   56 f   18.610   0.9148   19.220   1.4100   18.000   1.1660 1.219000 1.830000 
1 1 1   17    9   57 o   19.690   1.0970   17.870   1.8580   21.500   1.1680 -3.633000 2.194000 
1 1 1   17    9   58 o   8.6940   1.6660   6.2750   2.7000   11.110   1.9540 -4.838000 3.332000 
1 1 1   17    9   59 o   14.500   1.7090   14.190   2.5930   14.810   2.2260 -0.6256000 3.417000 
1 1 1   17    9   60 o   14.860   1.4970   14.490   2.2340   15.230   1.9920 -0.7377000 2.993000 
1 1 1   17    9   61 o   5.4270   1.6980   4.7110   2.2400   6.1420   2.5520 -1.431000 3.395000 
1 1 1   17   10    0 o   90.380   0.6474   90.380   0.6474   90.380   0.6474 0.000000 0.000000 
1 1 1   17   10    1 o   79.480   0.4232   79.340   0.6010   79.620   0.5959 -0.2773000 0.8463000 
1 1 1   17   10    2 o   26.050   0.5491   25.270   0.7725   26.840   0.7805 -1.573000 1.098000 
1 1 1   17   10    3 o  140.000   0.6506  139.100   0.9138  140.900   0.9262 -1.782000 1.301000 
1 1 1   17   10    4 o   25.290   0.6187   25.050   0.9222   25.530   0.8251 -0.4795000 1.237000 
1 1 1   17   10    5 o  168.800   0.7730  168.400   1.0910  169.200   1.0950 -0.7971000 1.546000 
1 1 1   17   10    6 o   78.230   0.4228   78.980   0.6019   77.480   0.5939 1.503000 0.8455000 
1 1 1   17   10    7 o  162.600   0.7459  162.300   1.0530  162.800   1.0560 -0.5269000 1.492000 
1 1 1   17   10    8 o   46.830   0.3901   47.000   0.5526   46.660   0.5507 0.3416000 0.7801000 
1 1 1   17   10    9 o  107.700   0.5225  107.300   0.7355  108.200   0.7425 -0.9679000 1.045000 
1 1 1   17   10   10 f   83.700   0.4789   83.730   0.7296   83.670   0.6207 0.5346000E-01 0.9579000 
1 1 1   17   10   11 o   76.020   0.4183   76.320   0.5955   75.720   0.5878 0.6031000 0.8367000 
1 1 1   17   10   12 o   47.410   0.4068   47.790   0.5771   47.040   0.5737 0.7478000 0.8137000 
1 1 1   17   10   13 o   31.380   0.4874   30.440   0.7097   32.330   0.6684 -1.882000 0.9749000 
1 1 1   17   10   14 o  187.000   0.8515  188.100   1.2110  186.000   1.1980 2.077000 1.703000 
1 1 1   17   10   15 o   63.730   0.4706   63.940   0.6679   63.530   0.6630 0.4055000 0.9411000 
1 1 1   17   10   16 o   73.290   0.4211   72.650   0.5937   73.930   0.5974 -1.282000 0.8422000 
1 1 1   17   10   17 f  101.900   0.5055  101.800   0.7164  102.000   0.7133 -0.1374000 1.011000 
1 1 1   17   10   18 o  140.700   0.6567  141.700   0.9365  139.600   0.9208 2.179000 1.313000 
1 1 1   17   10   19 o   60.310   0.4215   60.030   0.6081   60.590   0.5839 -0.5553000 0.8430000 
1 1 1   17   10   20 o  142.300   0.6633  142.200   0.9402  142.400   0.9359 -0.1104000 1.327000 
1 1 1   17   10   21 o  120.100   0.5762  121.200   0.8236  119.000   0.8059 2.164000 1.152000 
1 1 1   17   10   22 f   82.970   0.4514   82.490   0.6401   83.440   0.6366 -0.9487000 0.9027000 
1 1 1   17   10   23 o  120.500   0.5784  121.600   0.8271  119.300   0.8086 2.301000 1.157000 
1 1 1   17   10   24 o   38.560   0.7003   38.600   0.8697   38.530   1.0980 0.6564000E-01 1.401000 
1 1 1   17   10   25 o   93.300   0.4859   92.140   0.6885   94.470   0.6857 -2.323000 0.9717000 
1 1 1   17   10   26 o   35.740   0.5436   36.030   0.7878   35.450   0.7492 0.5832000 1.087000 
1 1 1   17   10   27 o   78.290   0.4863   77.870   0.7448   78.710   0.6254 -0.8365000 0.9725000 
1 1 1   17   10   28 o   68.110   0.4338   67.360   0.6182   68.860   0.6088 -1.499000 0.8676000 
1 1 1   17   10   29 o  110.500   0.5445  109.700   0.7702  111.400   0.7698 -1.679000 1.089000 
1 1 1   17   10   30 o   22.240   0.8414   21.940   1.2180   22.530   1.1610 -0.5916000 1.683000 
1 1 1   17   10   31 o  100.100   0.5095   99.940   0.7230  100.300   0.7182 -0.4016000 1.019000 
1 1 1   17   10   32 f   60.160   0.5444   61.860   0.8980   58.460   0.6157 3.407000 1.089000 
1 1 1   17   10   33 o   47.410   0.6884   50.710   0.9594   44.110   0.9875 6.593000 1.377000 
1 1 1   17   10   34 f   6.6360   1.9090   7.5890   2.9360   5.6830   2.4400 1.906000 3.818000 
1 1 1   17   10   35 o   94.770   0.4968   94.940   0.7056   94.600   0.6997 0.3406000 0.9936000 
1 1 1   17   10   36 o   21.220   0.8941   22.670   1.1960   19.770   1.3300 2.895000 1.788000 
1 1 1   17   10   37 o   79.720   0.4924   79.240   0.6470   80.200   0.7424 -0.9655000 0.9848000 
1 1 1   17   10   38 o   44.420   0.5265   45.630   0.7983   43.210   0.6866 2.421000 1.053000 
1 1 1   17   10   39 o   45.460   0.4928   46.270   0.7023   44.650   0.6914 1.611000 0.9855000 
1 1 1   17   10   40 o   12.040   2.5770   12.040   2.5770  ?   ?       ?      ? 
1 1 1   17   10   41 o   53.620   0.4646   54.330   0.6593   52.900   0.6546 1.433000 0.9291000 
1 1 1   17   10   42 o   35.080   0.5849   35.410   0.8344   34.750   0.8198 0.6582000 1.170000 
1 1 1   17   10   43 o   32.460   0.5883   32.820   0.8965   32.100   0.7622 0.7252000 1.177000 
1 1 1   17   10   44 o   34.690   0.5707   34.370   0.8619   35.020   0.7483 -0.6472000 1.141000 
1 1 1   17   10   45 o   11.600   1.6060   10.620   2.5510   12.570   1.9520 -1.947000 3.212000 
1 1 1   17   10   46 o   9.7580   1.8440   6.9560   2.9620   12.560   2.1960 -5.604000 3.687000 
1 1 1   17   10   47 o   33.220   0.6498   34.400   0.8630   32.040   0.9717 2.356000 1.300000 
1 1 1   17   10   48 o   18.670   1.0200   18.470   1.4680   18.860   1.4150 -0.3882000 2.039000 
1 1 1   17   10   49 o   19.150   1.0030   17.230   1.5590   21.070   1.2610 -3.839000 2.005000 
1 1 1   17   10   50 o   8.4340   1.5870   4.9950   2.3330   11.870   2.1510 -6.878000 3.173000 
1 1 1   17   10   51 o   30.030   0.6183   29.710   0.8963   30.350   0.8520 -0.6437000 1.237000 
1 1 1   17   10   52 o   9.7400   1.6210   7.0230   2.5950   12.460   1.9430 -5.433000 3.242000 
1 1 1   17   10   53 o   15.370   1.0860   14.060   1.7360   16.670   1.3060 -2.610000 2.172000 
1 1 1   17   10   54 o   13.520   1.2760   13.500   1.8970   13.540   1.7070 -0.3744000E-01 2.552000 
1 1 1   17   10   55 o   15.490   1.4800   19.940   1.2560   11.050   2.6810 8.898000 2.961000 
1 1 1   17   10   56 o   24.360   0.7466   24.960   1.1120   23.760   0.9969 1.201000 1.493000 
1 1 1   17   10   57 o   15.790   0.9920   17.830   1.4280   13.760   1.3770 4.068000 1.984000 
1 1 1   17   10   58 o   13.010   1.5620   13.240   2.4500   12.780   1.9400 0.4594000 3.125000 
1 1 1   17   10   59 o   16.350   1.2540   17.270   2.0770   15.420   1.4040 1.850000 2.507000 
1 1 1   17   10   60 o   20.260   1.1160   20.740   1.6060   19.780   1.5490 0.9625000 2.232000 
1 1 1   17   10   61 f   9.1370   1.9760   8.2390   2.9050   10.040   2.6790 -1.797000 3.952000 
1 1 1   17   11    0 o   6.8860   2.3550   6.8860   2.3550   6.8860   2.3550 0.000000 0.000000 
1 1 1   17   11    1 o   54.950   0.3878   54.360   0.5415   55.540   0.5552 -1.185000 0.7755000 
1 1 1   17   11    2 o   90.530   0.4611   90.080   0.6495   90.970   0.6547 -0.8852000 0.9222000 
1 1 1   17   11    3 f   78.980   0.4308   79.720   0.6155   78.230   0.6030 1.494000 0.8616000 
1 1 1   17   11    4 o  118.600   0.5666  118.800   0.8024  118.500   0.8001 0.2911000 1.133000 
1 1 1   17   11    5 o  156.400   0.7213  157.100   1.0250  155.800   1.0150 1.360000 1.443000 
1 1 1   17   11    6 o   90.410   0.4635   88.560   0.6494   92.250   0.6615 -3.686000 0.9270000 
1 1 1   17   11    7 o  115.700   0.5562  115.400   0.7854  116.100   0.7877 -0.6712000 1.112000 
1 1 1   17   11    8 o   26.400   0.5917   27.210   0.7944   25.590   0.8772 1.617000 1.183000 
1 1 1   17   11    9 o  106.300   0.5205  106.100   0.7362  106.400   0.7360 -0.2770000 1.041000 
1 1 1   17   11   10 o   68.180   0.4035   67.790   0.5699   68.570   0.5715 -0.7720000 0.8070000 
1 1 1   17   11   11 o   74.090   0.4818   74.060   0.6803   74.110   0.6826 -0.4594000E-01 0.9637000 
1 1 1   17   11   12 o   81.260   0.4347   80.510   0.6148   82.020   0.6147 -1.509000 0.8694000 
1 1 1   17   11   13 o   78.570   0.4332   79.370   0.6179   77.780   0.6073 1.595000 0.8664000 
1 1 1   17   11   14 o  101.500   0.5039  101.900   0.7150  101.100   0.7103 0.7501000 1.008000 
1 1 1   17   11   15 o   83.210   0.4878   82.250   0.6355   84.180   0.7402 -1.930000 0.9756000 
1 1 1   17   11   16 o   59.620   0.4149   59.410   0.5984   59.840   0.5749 -0.4213000 0.8298000 
1 1 1   17   11   17 o  120.100   0.5755  120.600   0.8196  119.500   0.8082 1.074000 1.151000 
1 1 1   17   11   18 o  129.900   0.6151  130.800   0.8758  129.100   0.8640 1.611000 1.230000 
1 1 1   17   11   19 o   46.840   0.5327   46.290   0.7815   47.390   0.7241 -1.106000 1.065000 
1 1 1   17   11   20 o   59.760   0.4621   59.280   0.7127   60.250   0.5883 -0.9730000 0.9242000 
1 1 1   17   11   21 o  105.600   0.5241  106.100   0.7477  105.000   0.7346 1.062000 1.048000 
1 1 1   17   11   22 o  116.300   0.5628  115.600   0.7952  117.000   0.7965 -1.367000 1.126000 
1 1 1   17   11   23 o   38.400   0.5307   38.010   0.7752   38.790   0.7249 -0.7807000 1.061000 
1 1 1   17   11   24 o   75.880   0.4465   75.920   0.6337   75.850   0.6292 0.6982000E-01 0.8930000 
1 1 1   17   11   25 o   54.450   0.4371   54.060   0.6319   54.840   0.6042 -0.7765000 0.8743000 
1 1 1   17   11   26 o   81.600   0.4537   81.540   0.6498   81.660   0.6334 -0.1150000 0.9074000 
1 1 1   17   11   27 o   66.040   0.4654   63.700   0.7105   68.380   0.6013 -4.679000 0.9308000 
1 1 1   17   11   28 o   34.170   0.5597   33.680   0.8108   34.660   0.7717 -0.9721000 1.119000 
1 1 1   17   11   29 o  144.200   0.7300  144.400   1.1060  144.100   0.9535 0.2459000 1.460000 
1 1 1   17   11   30 o   50.640   0.4956   50.730   0.7559   50.540   0.6413 0.1855000 0.9913000 
1 1 1   17   11   31 o   7.2590   1.8790   9.1700   2.9240   5.3480   2.3610 3.822000 3.758000 
1 1 1   17   11   32 o   32.970   0.6622   30.620   0.8994   35.310   0.9722 -4.689000 1.324000 
1 1 1   17   11   33 o   83.880   0.4636   83.780   0.6554   83.970   0.6557 -0.1858000 0.9271000 
1 1 1   17   11   34 o   25.750   0.7346   26.160   1.0310   25.340   1.0470 0.8168000 1.469000 
1 1 1   17   11   35 o   44.240   0.4899   45.170   0.7019   43.310   0.6837 1.862000 0.9798000 
1 1 1   17   11   36 o   50.880   0.4558   51.270   0.6526   50.490   0.6366 0.7792000 0.9117000 
1 1 1   17   11   37 o   42.640   0.5072   41.740   0.7309   43.550   0.7036 -1.812000 1.014000 
1 1 1   17   11   38 o   17.990   1.0700   20.100   1.3380   15.880   1.6700 4.216000 2.140000 
1 1 1   17   11   39 f   81.410   0.4669   81.810   0.6643   81.020   0.6564 0.7882000 0.9339000 
1 1 1   17   11   40 o   29.180   0.7391   29.350   0.9938   29.010   1.0940 0.3371000 1.478000 
1 1 1   17   11   41 f   37.350   0.5312   37.190   0.8112   37.520   0.6862 -0.3253000 1.062000 
1 1 1   17   11   42 o   15.470   1.1980   14.810   1.8800   16.130   1.4860 -1.317000 2.396000 
1 1 1   17   11   43 o   20.950   0.9049   19.760   1.4190   22.130   1.1240 -2.373000 1.810000 
1 1 1   17   11   44 o   33.860   0.5896   33.590   0.8979   34.140   0.7643 -0.5494000 1.179000 
1 1 1   17   11   45 o   40.390   0.5448   40.270   0.7827   40.500   0.7579 -0.2248000 1.090000 
1 1 1   17   11   46 o   19.190   1.0440   17.670   1.6010   20.720   1.3410 -3.056000 2.088000 
1 1 1   17   11   47 o   38.940   0.5797   38.300   0.8858   39.580   0.7479 -1.279000 1.159000 
1 1 1   17   11   48 o   7.5690   1.9320   7.7350   2.7620   7.4030   2.7020 0.3325000 3.864000 
1 1 1   17   11   49 o   23.010   0.9892   23.720   1.5630   22.290   1.2130 1.421000 1.978000 
1 1 1   17   11   50 o   35.930   0.5592   35.570   0.7925   36.290   0.7891 -0.7195000 1.118000 
1 1 1   17   11   51 o   13.280   1.3690   12.640   2.0220   13.920   1.8470 -1.277000 2.738000 
1 1 1   17   11   52 o   11.940   1.5450   9.0270   2.6020   14.840   1.6650 -5.817000 3.089000 
1 1 1   17   11   53 o   21.020   0.9005   22.150   1.1140   19.890   1.4150 2.252000 1.801000 
1 1 1   17   11   54 o   7.0490   1.5230   4.1300   1.9970   9.9680   2.3000 -5.838000 3.046000 
1 1 1   17   11   55 o   10.250   2.0660   9.0010   3.2080   11.490   2.6060 -2.489000 4.133000 
1 1 1   17   11   56 o   15.130   1.1320   12.030   1.8830   18.230   1.2570 -6.201000 2.264000 
1 1 1   17   11   57 o   14.020   1.1920   14.800   1.7490   13.230   1.6190 1.573000 2.383000 
1 1 1   17   11   58 o   8.0190   1.7030   5.4380   2.3900   10.600   2.4280 -5.161000 3.407000 
1 1 1   17   11   59 o   9.9970   1.6910   8.7330   2.6030   11.260   2.1590 -2.528000 3.382000 
1 1 1   17   11   60 o   13.210   1.4810   12.710   2.5800   13.710   1.4530 -1.007000 2.961000 
1 1 1   17   11   61 o   6.4520   1.9070   6.7830   2.7930   6.1210   2.5980 0.6616000 3.814000 
1 1 1   17   12    0 o   47.670   0.5563   47.670   0.5563   47.670   0.5563 0.000000 0.000000 
1 1 1   17   12    1 o  125.600   0.5933  126.200   0.8408  125.100   0.8372 1.030000 1.187000 
1 1 1   17   12    2 o  178.800   0.8167  178.900   1.1550  178.800   1.1550 0.7466000E-01 1.633000 
1 1 1   17   12    3 o  199.600   0.9070  199.300   1.2810  199.900   1.2850 -0.6210000 1.814000 
1 1 1   17   12    4 f  171.200   0.7852  171.600   1.1130  170.900   1.1080 0.6901000 1.570000 
1 1 1   17   12    5 o  137.400   0.6432  137.100   0.9092  137.700   0.9100 -0.5089000 1.286000 
1 1 1   17   12    6 o   13.470   1.1790   11.210   1.9770   15.730   1.2860 -4.518000 2.358000 
1 1 1   17   12    7 o   81.620   0.4772   82.000   0.7265   81.230   0.6188 0.7741000 0.9543000 
1 1 1   17   12    8 o  148.200   0.6880  148.800   0.9765  147.700   0.9694 1.134000 1.376000 
1 1 1   17   12    9 o   63.590   0.4326   63.380   0.6555   63.800   0.5646 -0.4156000 0.8651000 
1 1 1   17   12   10 o   73.240   0.4212   73.850   0.6014   72.620   0.5899 1.223000 0.8424000 
1 1 1   17   12   11 o   74.270   0.4249   74.260   0.5989   74.270   0.6029 -0.1279000E-01 0.8498000 
1 1 1   17   12   12 o  177.000   0.8096  176.300   1.1410  177.700   1.1490 -1.439000 1.619000 
1 1 1   17   12   13 o  196.700   0.8946  196.000   1.2610  197.300   1.2690 -1.294000 1.789000 
1 1 1   17   12   14 o   55.600   0.4192   54.890   0.5951   56.310   0.5905 -1.427000 0.8384000 
1 1 1   17   12   15 f   45.030   0.4939   46.120   0.6444   43.950   0.7487 2.173000 0.9878000 
1 1 1   17   12   16 o   54.050   0.4206   53.920   0.5948   54.180   0.5948 -0.2531000 0.8412000 
1 1 1   17   12   17 o   90.390   0.4764   89.790   0.6748   90.980   0.6726 -1.184000 0.9528000 
1 1 1   17   12   18 o   86.770   0.4677   86.020   0.6609   87.520   0.6619 -1.502000 0.9354000 
1 1 1   17   12   19 o  161.500   0.7456  163.100   1.0660  160.000   1.0430 3.140000 1.491000 
1 1 1   17   12   20 o  104.700   0.5220  104.500   0.7414  104.800   0.7351 -0.2576000 1.044000 
1 1 1   17   12   21 o  138.900   0.7063  139.500   1.0750  138.300   0.9161 1.195000 1.413000 
1 1 1   17   12   22 o  153.600   0.7695  152.700   1.1600  154.500   1.0110 -1.806000 1.539000 
1 1 1   17   12   23 o   42.680   0.6450   40.120   1.0550   45.250   0.7427 -5.129000 1.290000 
1 1 1   17   12   24 o  115.400   0.6075  114.400   0.9172  116.300   0.7968 -1.816000 1.215000 
1 1 1   17   12   25 o   48.730   0.6283   48.330   1.0010   49.120   0.7598 -0.7890000 1.257000 
1 1 1   17   12   26 o   51.790   0.4841   51.850   0.6677   51.720   0.7013 0.1242000 0.9683000 
1 1 1   17   12   27 o  139.700   0.7083  140.000   1.0730  139.400   0.9249 0.5540000 1.417000 
1 1 1   17   12   28 o   38.680   0.5781   38.640   0.9031   38.720   0.7220 -0.8306000E-01 1.156000 
1 1 1   17   12   29 o  217.400   1.0660  217.600   1.6130  217.200   1.3950 0.3331000 2.132000 
1 1 1   17   12   30 o   40.360   0.5148   41.110   0.7074   39.600   0.7481 1.513000 1.030000 
1 1 1   17   12   31 o   94.650   0.4932   95.220   0.6977   94.090   0.6973 1.127000 0.9864000 
1 1 1   17   12   32 o   57.370   0.4422   57.230   0.6240   57.500   0.6267 -0.2765000 0.8844000 
1 1 1   17   12   33 o   32.990   0.5976   33.340   0.8213   32.640   0.8682 0.6944000 1.195000 
1 1 1   17   12   34 o   40.170   0.5127   40.120   0.7186   40.220   0.7315 -0.9773000E-01 1.025000 
1 1 1   17   12   35 o   27.510   0.7061   26.650   1.0320   28.380   0.9633 -1.725000 1.412000 
1 1 1   17   12   36 o   61.680   0.4472   62.610   0.6387   60.740   0.6262 1.861000 0.8944000 
1 1 1   17   12   37 o   91.590   0.5324   92.990   0.8090   90.190   0.6922 2.795000 1.065000 
1 1 1   17   12   38 o   26.930   0.7362   24.670   1.1120   29.200   0.9653 -4.533000 1.472000 
1 1 1   17   12   39 o   11.570   1.7900   11.710   2.6350   11.430   2.4240 0.2846000 3.580000 
1 1 1   17   12   40 o   31.050   0.6726   31.690   0.9244   30.410   0.9773 1.286000 1.345000 
1 1 1   17   12   41 o   12.760   1.5960   14.270   2.2870   11.260   2.2270 3.011000 3.192000 
1 1 1   17   12   42 o   58.020   0.4563   58.090   0.6524   57.940   0.6381 0.1488000 0.9126000 
1 1 1   17   12   43 o   31.060   0.6704   31.340   0.9512   30.780   0.9449 0.5665000 1.341000 
1 1 1   17   12   44 o   11.080   1.8060   12.360   2.3770   9.8100   2.7210 2.546000 3.613000 
1 1 1   17   12   45 o   43.530   0.5255   43.080   0.7552   43.980   0.7309 -0.8955000 1.051000 
1 1 1   17   12   46 o   15.650   1.3040   15.320   1.9600   15.990   1.7200 -0.6726000 2.607000 
1 1 1   17   12   47 o   41.460   0.5428   40.350   0.7954   42.570   0.7387 -2.221000 1.086000 
1 1 1   17   12   48 o   18.910   1.0320   18.890   1.4710   18.930   1.4470 -0.3857000E-01 2.063000 
1 1 1   17   12   49 o   17.650   1.4380   18.930   1.4740   16.370   2.4700 2.560000 2.876000 
1 1 1   17   12   50 o   22.130   0.8441   22.200   1.2080   22.060   1.1790 0.1343000 1.688000 
1 1 1   17   12   51 o   15.810   1.1690   14.540   1.8030   17.080   1.4870 -2.534000 2.337000 
1 1 1   17   12   52 o   29.810   0.6435   29.710   0.9190   29.910   0.9011 -0.1998000 1.287000 
1 1 1   17   12   53 o   21.330   0.8647   21.080   1.1890   21.580   1.2560 -0.4989000 1.729000 
1 1 1   17   12   54 o   5.0310   1.6060   6.3360   2.6390   3.7270   1.8300 2.609000 3.211000 
1 1 1   17   12   55 o   15.340   1.2310   13.940   1.7750   16.750   1.7070 -2.803000 2.463000 
1 1 1   17   12   56 o   10.040   1.5910   10.260   2.2250   9.8190   2.2760 0.4454000 3.183000 
1 1 1   17   12   57 o   6.8120   1.6690   5.7420   2.2750   7.8810   2.4410 -2.139000 3.337000 
1 1 1   17   12   58 o   7.8790   1.6570   10.570   2.4900   5.1910   2.1860 5.375000 3.313000 
1 1 1   17   12   59 o   11.100   1.6490   11.850   2.2270   10.340   2.4320 1.512000 3.298000 
1 1 1   17   12   60 o   6.8840   1.7270   6.2110   2.4560   7.5560   2.4290 -1.346000 3.454000 
1 1 1   17   12   61 o   9.8610   2.0340   9.3780   2.9520   10.350   2.7980 -0.9676000 4.068000 
1 1 1   17   13    0 o   57.720   0.5732   57.720   0.5732   57.720   0.5732 0.000000 0.000000 
1 1 1   17   13    1 o   48.620   0.3990   48.950   0.5672   48.290   0.5612 0.6649000 0.7980000 
1 1 1   17   13    2 o   78.650   0.4327   78.280   0.6067   79.030   0.6173 -0.7469000 0.8655000 
1 1 1   17   13    3 o  135.800   0.6373  136.400   0.9053  135.300   0.8973 1.113000 1.275000 
1 1 1   17   13    4 o  226.800   1.0260  227.400   1.4550  226.200   1.4480 1.170000 2.053000 
1 1 1   17   13    5 o  101.000   0.5038  101.100   0.7152  100.800   0.7097 0.3051000 1.008000 
1 1 1   17   13    6 o   60.210   0.4374   60.410   0.5834   60.010   0.6517 0.4054000 0.8747000 
1 1 1   17   13    7 o  153.500   0.7106  153.200   1.0040  153.800   1.0060 -0.6579000 1.421000 
1 1 1   17   13    8 o   51.390   0.4153   50.720   0.5971   52.070   0.5774 -1.346000 0.8306000 
1 1 1   17   13    9 o  124.600   0.6407  124.400   0.9689  124.800   0.8387 -0.4085000 1.281000 
1 1 1   17   13   10 o  182.400   0.9013  183.000   1.3680  181.800   1.1740 1.197000 1.803000 
1 1 1   17   13   11 o  118.100   0.5685  117.500   0.8001  118.800   0.8077 -1.274000 1.137000 
1 1 1   17   13   12 o   33.060   0.5513   32.400   0.8105   33.720   0.7476 -1.313000 1.103000 
1 1 1   17   13   13 o   25.470   0.6649   25.750   0.9157   25.190   0.9642 0.5560000 1.330000 
1 1 1   17   13   14 o   58.770   0.5435   58.550   0.6843   58.980   0.8445 -0.4339000 1.087000 
1 1 1   17   13   15 o  159.900   0.7977  159.700   1.0440  160.000   1.2070 -0.3226000 1.595000 
1 1 1   17   13   16 o   33.430   0.5822   33.140   0.8254   33.710   0.8213 -0.5705000 1.164000 
1 1 1   17   13   17 o  238.900   1.0790  239.100   1.5270  238.800   1.5240 0.3211000 2.158000 
1 1 1   17   13   18 o   69.270   0.4464   68.750   0.6426   69.790   0.6197 -1.039000 0.8927000 
1 1 1   17   13   19 o  110.200   0.5462  110.300   0.7768  110.100   0.7681 0.1740000 1.092000 
1 1 1   17   13   20 o   86.850   0.5116   87.270   0.7794   86.420   0.6628 0.8519000 1.023000 
1 1 1   17   13   21 o   6.4150   1.9290   6.4380   2.7550   6.3920   2.7000 0.4662000E-01 3.858000 
1 1 1   17   13   22 o  131.200   0.6234  130.500   0.8789  131.900   0.8842 -1.386000 1.247000 
1 1 1   17   13   23 o   31.320   0.7238   30.300   1.0990   32.340   0.9416 -2.035000 1.448000 
1 1 1   17   13   24 o   85.280   0.4654   84.840   0.6598   85.710   0.6565 -0.8716000 0.9307000 
1 1 1   17   13   25 o  132.000   0.6760  133.100   1.0300  130.900   0.8763 2.132000 1.352000 
1 1 1   17   13   26 o   19.650   1.0070   19.800   1.5180   19.510   1.3240 0.2939000 2.014000 
1 1 1   17   13   27 o  110.500   0.5432  109.200   0.7627  111.700   0.7737 -2.588000 1.086000 
1 1 1   17   13   28 o   48.890   0.4573   49.000   0.6326   48.780   0.6606 0.2217000 0.9146000 
1 1 1   17   13   29 o   9.4210   1.8830   10.330   2.5570   8.5120   2.7650 1.819000 3.766000 
1 1 1   17   13   30 o   41.250   0.5059   41.100   0.7162   41.390   0.7148 -0.2932000 1.012000 
1 1 1   17   13   31 o   21.800   0.8697   22.580   1.1500   21.030   1.3050 1.552000 1.739000 
1 1 1   17   13   32 o   57.950   0.4442   58.670   0.6232   57.230   0.6332 1.444000 0.8884000 
1 1 1   17   13   33 f   50.570   0.4698   50.450   0.6648   50.690   0.6639 -0.2393000 0.9395000 
1 1 1   17   13   34 f   57.220   0.4473   57.360   0.6297   57.080   0.6355 0.2784000 0.8947000 
1 1 1   17   13   35 o   59.890   0.5180   56.750   0.7229   63.040   0.7421 -6.289000 1.036000 
1 1 1   17   13   36 o   38.340   0.6332   39.570   0.8954   37.100   0.8957 2.475000 1.266000 
1 1 1   17   13   37 o   76.670   0.4342   76.580   0.6463   76.750   0.5800 -0.1698000 0.8684000 
1 1 1   17   13   38 o   12.870   1.5300   14.760   2.0780   10.980   2.2460 3.779000 3.059000 
1 1 1   17   13   39 o   43.650   0.5580   44.540   0.8207   42.750   0.7563 1.796000 1.116000 
1 1 1   17   13   40 o   11.750   1.8270   12.610   2.2990   10.890   2.8410 1.718000 3.655000 
1 1 1   17   13   41 o   37.970   0.5598   38.070   0.7872   37.860   0.7962 0.2053000 1.120000 
1 1 1   17   13   42 o   32.730   0.6486   32.610   0.9348   32.850   0.8995 -0.2438000 1.297000 
1 1 1   17   13   43 o   37.620   0.5801   37.720   0.8170   37.510   0.8239 0.2137000 1.160000 
1 1 1   17   13   44 o   36.530   0.5988   35.010   0.8851   38.040   0.8066 -3.038000 1.198000 
1 1 1   17   13   45 o   41.940   0.5445   42.350   0.7826   41.540   0.7573 0.8072000 1.089000 
1 1 1   17   13   46 o   32.300   0.6691   32.050   0.9608   32.540   0.9316 -0.4906000 1.338000 
1 1 1   17   13   47 o   37.700   0.5858   37.200   0.8479   38.200   0.8086 -0.9915000 1.172000 
1 1 1   17   13   48 o   12.430   1.6340   13.070   2.1470   11.800   2.4640 1.263000 3.268000 
1 1 1   17   13   49 o   30.130   0.6816   29.840   0.9866   30.420   0.9407 -0.5744000 1.363000 
1 1 1   17   13   50 o   7.6540   1.9190   7.5320   2.7400   7.7760   2.6880 -0.2436000 3.838000 
1 1 1   17   13   51 o   15.300   1.2280   15.510   1.7350   15.090   1.7390 0.4212000 2.456000 
1 1 1   17   13   52 o   17.310   1.4680   20.320   1.9640   14.310   2.1840 6.009000 2.937000 
1 1 1   17   13   53 o   5.7740   1.7310   4.7110   2.2090   6.8380   2.6650 -2.127000 3.461000 
1 1 1   17   13   54 o   36.010   0.7878   38.000   1.0020   34.010   1.2160 3.985000 1.576000 
1 1 1   17   13   55 o   21.990   0.8125   21.530   1.1550   22.450   1.1430 -0.9160000 1.625000 
1 1 1   17   13   56 o   25.870   0.6484   25.300   0.9104   26.430   0.9235 -1.129000 1.297000 
1 1 1   17   13   57 o   9.8250   1.5890   8.4440   2.4130   11.210   2.0680 -2.761000 3.178000 
1 1 1   17   13   58 o   6.3330   1.6150   7.9790   2.4470   4.6870   2.1090 3.292000 3.231000 
1 1 1   17   13   59 o   5.7510   1.6680   6.2500   2.5520   5.2520   2.1490 0.9982000 3.337000 
1 1 1   17   13   60 f   13.060   1.2790   14.000   1.7460   12.110   1.8690 1.898000 2.558000 
1 1 1   17   14    0 o   15.080   1.4270   15.080   1.4270   15.080   1.4270 0.000000 0.000000 
1 1 1   17   14    1 o  162.800   0.7499  161.600   1.0530  164.000   1.0680 -2.379000 1.500000 
1 1 1   17   14    2 o   53.790   0.4465   54.370   0.6863   53.200   0.5713 1.174000 0.8930000 
1 1 1   17   14    3 o   77.360   0.4387   77.410   0.6177   77.310   0.6230 0.1020000 0.8773000 
1 1 1   17   14    4 o  214.000   1.0480  214.000   1.5860  213.900   1.3720 0.1250000 2.097000 
1 1 1   17   14    5 o   92.720   0.6216   93.010   0.9662   92.420   0.7824 0.5904000 1.243000 
1 1 1   17   14    6 o  108.400   0.6195  109.600   0.8855  107.300   0.8667 2.320000 1.239000 
1 1 1   17   14    7 o   18.530   0.9321   18.870   1.3330   18.200   1.3030 0.6686000 1.864000 
1 1 1   17   14    8 o  148.600   0.7472  148.200   1.1260  149.000   0.9821 -0.7933000 1.494000 
1 1 1   17   14    9 o  259.400   1.2630  259.200   1.9080  259.700   1.6560 -0.5185000 2.526000 
1 1 1   17   14   10 o  188.900   0.8636  188.100   1.2170  189.700   1.2250 -1.602000 1.727000 
1 1 1   17   14   11 o  195.000   0.8892  195.200   1.2600  194.800   1.2550 0.4370000 1.778000 
1 1 1   17   14   12 o  160.900   0.7430  161.700   1.0570  160.100   1.0440 1.627000 1.486000 
1 1 1   17   14   13 o   52.180   0.5111   54.020   0.7130   50.330   0.7325 3.688000 1.022000 
1 1 1   17   14   14 o   83.800   0.4571   84.280   0.6545   83.330   0.6382 0.9532000 0.9141000 
1 1 1   17   14   15 o  110.400   0.6333  110.100   0.8923  110.700   0.8989 -0.6676000 1.267000 
1 1 1   17   14   16 o   84.850   0.5077   84.200   0.7708   85.510   0.6610 -1.308000 1.015000 
1 1 1   17   14   17 o   38.600   0.5629   39.450   0.8032   37.750   0.7888 1.702000 1.126000 
1 1 1   17   14   18 o  117.700   0.5727  119.000   0.8191  116.300   0.8006 2.737000 1.145000 
1 1 1   17   14   19 o   99.320   0.5097  100.400   0.7311   98.250   0.7103 2.128000 1.019000 
1 1 1   17   14   20 o   40.660   0.5688   40.990   0.8854   40.330   0.7144 0.6606000 1.138000 
1 1 1   17   14   21 o  154.800   0.7178  154.500   1.0140  155.100   1.0160 -0.5653000 1.436000 
1 1 1   17   14   22 o   60.990   0.5081   61.250   0.7226   60.720   0.7144 0.5237000 1.016000 
1 1 1   17   14   23 o   50.390   0.5337   52.000   0.7529   48.780   0.7567 3.225000 1.067000 
1 1 1   17   14   24 f   26.870   0.7020   27.780   0.9624   25.960   1.0220 1.814000 1.404000 
1 1 1   17   14   25 o  148.000   0.7423  146.400   1.1100  149.600   0.9855 -3.191000 1.485000 
1 1 1   17   14   26 o   51.310   0.4540   51.150   0.6471   51.470   0.6370 -0.3233000 0.9081000 
1 1 1   17   14   27 o   50.960   0.4511   50.680   0.6335   51.230   0.6424 -0.5463000 0.9022000 
1 1 1   17   14   28 o   55.820   0.4440   55.360   0.6208   56.290   0.6348 -0.9261000 0.8880000 
1 1 1   17   14   29 o   31.660   0.7238   34.390   0.9177   28.930   1.1200 5.456000 1.448000 
1 1 1   17   14   30 o   68.290   0.4420   68.510   0.6193   68.070   0.6308 0.4376000 0.8840000 
1 1 1   17   14   31 o   21.260   0.9107   20.770   1.3290   21.750   1.2460 -0.9841000 1.821000 
1 1 1   17   14   32 f   25.520   0.7583   25.810   1.0430   25.230   1.1010 0.5752000 1.517000 
1 1 1   17   14   33 o   41.170   0.4866   41.570   0.7315   40.780   0.6419 0.7888000 0.9732000 
1 1 1   17   14   34 o   64.160   0.4228   64.880   0.6243   63.440   0.5705 1.440000 0.8457000 
1 1 1   17   14   35 o   14.780   1.3390   15.200   2.0550   14.370   1.7160 0.8250000 2.677000 
1 1 1   17   14   36 o   21.750   1.0360   20.590   1.5340   22.920   1.3930 -2.335000 2.072000 
1 1 1   17   14   37 o   19.070   1.0880   17.010   1.5760   21.140   1.5010 -4.136000 2.176000 
1 1 1   17   14   38 o   20.580   1.1110   22.400   1.4090   18.760   1.7180 3.647000 2.222000 
1 1 1   17   14   39 o   41.830   0.5750   41.750   0.7574   41.920   0.8653 -0.1657000 1.150000 
1 1 1   17   14   40 o   77.250   0.4659   77.360   0.6594   77.140   0.6582 0.2156000 0.9317000 
1 1 1   17   14   41 f   46.170   0.5095   45.570   0.7260   46.770   0.7149 -1.199000 1.019000 
1 1 1   17   14   42 o   39.740   0.5640   39.970   0.8004   39.510   0.7948 0.4597000 1.128000 
1 1 1   17   14   43 o   21.330   0.9671   21.930   1.3420   20.730   1.3920 1.198000 1.934000 
1 1 1   17   14   44 o   12.030   1.7450   12.280   2.4620   11.780   2.4740 0.4992000 3.490000 
1 1 1   17   14   45 o   36.310   0.6148   36.690   0.8688   35.940   0.8700 0.7483000 1.230000 
1 1 1   17   14   46 o   34.520   0.7227   36.260   0.9989   32.790   1.0450 3.469000 1.445000 
1 1 1   17   14   47 f   41.490   0.5598   41.040   0.8041   41.940   0.7791 -0.8909000 1.120000 
1 1 1   17   14   48 o   16.710   1.3190   19.380   1.5450   14.050   2.1390 5.331000 2.639000 
1 1 1   17   14   49 o   9.1580   1.8780   11.380   2.5850   6.9390   2.7250 4.438000 3.756000 
1 1 1   17   14   50 o   17.900   1.0590   17.790   1.5270   18.010   1.4660 -0.2237000 2.117000 
1 1 1   17   14   51 o   15.520   1.2630   13.900   1.9830   17.140   1.5640 -3.235000 2.525000 
1 1 1   17   14   52 o   12.000   1.8190   8.9810   2.9460   15.020   2.1350 -6.040000 3.638000 
1 1 1   17   14   53 o   22.440   0.8878   20.720   1.2710   24.160   1.2400 -3.439000 1.776000 
1 1 1   17   14   54 o   10.640   1.9530   7.9220   3.0330   13.350   2.4620 -5.428000 3.906000 
1 1 1   17   14   55 o   5.8120   1.7350   6.2430   2.5390   5.3800   2.3660 0.8623000 3.471000 
1 1 1   17   14   56 o   20.290   0.8324   19.440   1.2310   21.140   1.1200 -1.699000 1.665000 
1 1 1   17   14   57 o   9.8070   1.6860   12.330   2.2040   7.2810   2.5530 5.053000 3.372000 
1 1 1   17   14   58 o   17.520   0.9073   17.140   1.2760   17.890   1.2900 -0.7440000 1.815000 
1 1 1   17   14   59 o   7.6740   1.6110   8.1230   2.2160   7.2240   2.3380 0.8997000 3.221000 
1 1 1   17   14   60 o   11.520   1.4870   10.840   2.3100   12.210   1.8720 -1.376000 2.973000 
1 1 1   17   15    0 o  102.500   0.7230  102.500   0.7230  102.500   0.7230 0.000000 0.000000 
1 1 1   17   15    1 o   66.400   0.4207   66.250   0.5920   66.550   0.5979 -0.3033000 0.8414000 
1 1 1   17   15    2 o   88.660   0.4665   89.370   0.6613   87.940   0.6583 1.436000 0.9331000 
1 1 1   17   15    3 o   92.900   0.5585   91.980   0.7842   93.830   0.7955 -1.849000 1.117000 
1 1 1   17   15    4 f  140.100   0.6581  139.800   0.9277  140.400   0.9337 -0.6621000 1.316000 
1 1 1   17   15    5 o   67.510   0.4271   67.120   0.6021   67.900   0.6059 -0.7797000 0.8542000 
1 1 1   17   15    6 o  110.400   0.5428  110.400   0.7679  110.300   0.7675 0.6044000E-01 1.086000 
1 1 1   17   15    7 o  158.000   0.7904  158.900   1.0410  157.000   1.1900 1.837000 1.581000 
1 1 1   17   15    8 o  120.600   0.5821  121.400   0.8285  119.700   0.8180 1.750000 1.164000 
1 1 1   17   15    9 o  269.100   1.3090  271.800   1.7320  266.500   1.9620 5.257000 2.617000 
1 1 1   17   15   10 o   32.060   0.5764   31.640   0.8424   32.480   0.7871 -0.8376000 1.153000 
1 1 1   17   15   11 o  304.500   1.3690  304.200   1.9340  304.800   1.9380 -0.6177000 2.738000 
1 1 1   17   15   12 o  189.200   0.8654  188.300   1.2190  190.000   1.2280 -1.712000 1.731000 
1 1 1   17   15   13 o  132.100   0.7257  133.000   1.0330  131.200   1.0190 1.779000 1.451000 
1 1 1   17   15   14 o   85.990   0.4682   85.250   0.6632   86.730   0.6609 -1.477000 0.9363000 
1 1 1   17   15   15 o  177.300   0.8137  176.100   1.1440  178.500   1.1580 -2.412000 1.627000 
1 1 1   17   15   16 o   29.610   0.6909   31.180   0.9823   28.040   0.9719 3.145000 1.382000 
1 1 1   17   15   17 o  117.400   0.6194  116.300   0.9343  118.500   0.8135 -2.166000 1.239000 
1 1 1   17   15   18 o  125.400   0.6014  125.900   0.8531  124.800   0.8479 1.102000 1.203000 
1 1 1   17   15   19 o  135.200   0.6927  135.900   1.0530  134.400   0.9000 1.506000 1.385000 
1 1 1   17   15   20 o   80.150   0.5018   82.780   0.7721   77.520   0.6413 5.254000 1.004000 
1 1 1   17   15   21 o   77.810   0.4853   76.630   0.7263   78.980   0.6438 -2.347000 0.9706000 
1 1 1   17   15   22 o   60.440   0.5124   60.110   0.7043   60.780   0.7444 -0.6732000 1.025000 
1 1 1   17   15   23 o   70.960   0.4412   71.140   0.6217   70.780   0.6261 0.3646000 0.8823000 
1 1 1   17   15   24 o  106.500   0.5294  106.500   0.7477  106.500   0.7496 -0.3555000E-01 1.059000 
1 1 1   17   15   25 o   38.290   0.5383   39.410   0.7518   37.170   0.7705 2.238000 1.077000 
1 1 1   17   15   26 o   72.270   0.4400   72.270   0.6186   72.260   0.6258 0.6279000E-02 0.8800000 
1 1 1   17   15   27 o   27.390   0.6968   27.630   0.9693   27.150   1.0010 0.4766000 1.394000 
1 1 1   17   15   28 o   75.230   0.4399   74.860   0.6147   75.610   0.6295 -0.7532000 0.8798000 
1 1 1   17   15   29 o   92.960   0.5282   94.080   0.6943   91.850   0.7962 2.230000 1.056000 
1 1 1   17   15   30 o   48.730   0.5102   47.750   0.7782   49.720   0.6600 -1.973000 1.020000 
1 1 1   17   15   31 o   37.690   0.6816   35.960   1.1220   39.430   0.7744 -3.467000 1.363000 
1 1 1   17   15   32 o   41.360   0.5024   41.240   0.7515   41.470   0.6672 -0.2308000 1.005000 
1 1 1   17   15   33 o   70.790   0.4534   70.350   0.6336   71.230   0.6486 -0.8854000 0.9067000 
1 1 1   17   15   34 o   42.730   0.5106   42.650   0.7169   42.820   0.7272 -0.1700000 1.021000 
1 1 1   17   15   35 o   70.440   0.5251   69.510   0.7476   71.370   0.7376 -1.863000 1.050000 
1 1 1   17   15   36 o   26.950   0.7245   28.550   0.9630   25.360   1.0830 3.193000 1.449000 
1 1 1   17   15   37 o   38.370   0.7253   41.580   0.8728   35.160   1.1590 6.416000 1.451000 
1 1 1   17   15   38 o   20.740   1.0300   21.680   1.4950   19.800   1.4180 1.874000 2.060000 
1 1 1   17   15   39 o   59.370   0.4658   59.640   0.6586   59.110   0.6588 0.5273000 0.9315000 
1 1 1   17   15   40 o   48.690   0.5097   48.930   0.7169   48.450   0.7248 0.4846000 1.019000 
1 1 1   17   15   41 o   12.130   1.7420   11.300   2.6470   12.960   2.2640 -1.659000 3.483000 
1 1 1   17   15   42 o   19.270   1.0820   20.070   1.4770   18.470   1.5810 1.602000 2.164000 
1 1 1   17   15   43 o   19.380   1.0680   19.860   1.5110   18.900   1.5100 0.9562000 2.136000 
1 1 1   17   15   44 o   12.710   1.6750   11.470   2.5600   13.950   2.1600 -2.477000 3.349000 
1 1 1   17   15   45 o   24.000   1.0300   25.070   1.4210   22.940   1.4920 2.132000 2.061000 
1 1 1   17   15   46 o   20.950   1.1330   21.370   1.4800   20.530   1.7160 0.8329000 2.266000 
1 1 1   17   15   47 o   38.850   0.5860   38.890   0.8265   38.810   0.8310 0.7666000E-01 1.172000 
1 1 1   17   15   48 o   21.470   1.1220   23.590   1.2800   19.350   1.8430 4.237000 2.243000 
1 1 1   17   15   49 o   49.250   0.5059   49.330   0.7238   49.180   0.7069 0.1490000 1.012000 
1 1 1   17   15   50 o   17.090   1.1250   17.610   1.5660   16.570   1.6150 1.048000 2.250000 
1 1 1   17   15   51 o   6.1000   1.8350   6.1780   2.6150   6.0230   2.5750 0.1549000 3.670000 
1 1 1   17   15   52 o   17.510   1.0740   16.540   1.6090   18.480   1.4240 -1.939000 2.149000 
1 1 1   17   15   53 o   10.030   1.9010   7.4290   2.7200   12.630   2.6570 -5.203000 3.802000 
1 1 1   17   15   54 o   17.880   1.0920   17.830   1.5430   17.930   1.5460 -0.1042000 2.184000 
1 1 1   17   15   55 o   4.6540   1.5340   5.2170   2.3410   4.0900   1.9810 1.127000 3.067000 
1 1 1   17   15   56 o   18.070   1.0060   16.420   1.5750   19.710   1.2520 -3.283000 2.013000 
1 1 1   17   15   57 o   8.4970   1.9510   9.6100   2.7450   7.3830   2.7720 2.227000 3.901000 
1 1 1   17   15   58 o   9.2770   1.6910   9.9460   2.3090   8.6090   2.4720 1.337000 3.382000 
1 1 1   17   15   59 o   4.9670   1.5240   5.3250   2.2350   4.6090   2.0720 0.7160000 3.048000 
1 1 1   17   15   60 o   5.8990   1.8150   4.7620   2.1960   7.0360   2.8920 -2.274000 3.631000 
1 1 1   17   16    0 o  118.700   0.8191  118.700   0.8191  118.700   0.8191 0.000000 0.000000 
1 1 1   17   16    1 o   71.170   0.4439   71.350   0.6311   70.990   0.6244 0.3562000 0.8878000 
1 1 1   17   16    2 o   59.660   0.4371   59.620   0.6232   59.700   0.6131 -0.8116000E-01 0.8742000 
1 1 1   17   16    3 o   53.370   0.4485   53.110   0.6237   53.630   0.6446 -0.5190000 0.8969000 
1 1 1   17   16    4 o  116.500   0.5674  116.400   0.8027  116.600   0.8021 -0.2085000 1.135000 
1 1 1   17   16    5 o  191.000   0.9423  191.400   1.2380  190.600   1.4210 0.8873000 1.885000 
1 1 1   17   16    6 o   27.910   0.6645   27.070   1.0200   28.750   0.8521 -1.676000 1.329000 
1 1 1   17   16    7 o   54.820   0.4443   55.580   0.6371   54.050   0.6196 1.524000 0.8887000 
1 1 1   17   16    8 o  147.100   0.6904  146.200   0.9703  147.900   0.9824 -1.734000 1.381000 
1 1 1   17   16    9 o  275.400   1.2420  273.100   1.7400  277.700   1.7710 -4.662000 2.483000 
1 1 1   17   16   10 o  131.500   0.6287  131.600   0.8922  131.400   0.8860 0.1994000 1.257000 
1 1 1   17   16   11 o  233.300   1.1410  234.000   1.5000  232.700   1.7210 1.291000 2.283000 
1 1 1   17   16   12 o  127.800   0.6125  126.600   0.8600  128.900   0.8725 -2.267000 1.225000 
1 1 1   17   16   13 o  131.300   0.6261  130.700   0.8828  131.900   0.8881 -1.173000 1.252000 
1 1 1   17   16   14 o  107.800   0.5398  108.200   0.7675  107.400   0.7593 0.8361000 1.080000 
1 1 1   17   16   15 o   35.150   0.5948   35.450   0.8262   34.860   0.8559 0.5886000 1.190000 
1 1 1   17   16   16 o   85.970   0.4768   86.140   0.6791   85.800   0.6696 0.3313000 0.9537000 
1 1 1   17   16   17 o  151.400   0.7073  151.500   1.0020  151.300   0.9989 0.2514000 1.415000 
1 1 1   17   16   18 o   61.430   0.4874   61.690   0.6474   61.170   0.7289 0.5206000 0.9749000 
1 1 1   17   16   19 f   32.850   0.6930   34.300   0.8403   31.390   1.1020 2.914000 1.386000 
1 1 1   17   16   20 o  131.400   0.6256  131.700   0.8866  131.100   0.8829 0.6182000 1.251000 
1 1 1   17   16   21 o   20.740   0.9225   21.520   1.2560   19.960   1.3520 1.560000 1.845000 
1 1 1   17   16   22 o   53.360   0.4556   54.720   0.6393   52.000   0.6492 2.726000 0.9111000 
1 1 1   17   16   23 o   43.410   0.5026   42.900   0.7227   43.930   0.6985 -1.039000 1.005000 
1 1 1   17   16   24 o   99.720   0.5071   99.520   0.7145   99.930   0.7197 -0.4061000 1.014000 
1 1 1   17   16   25 o   63.350   0.4727   63.060   0.6117   63.630   0.7208 -0.5717000 0.9454000 
1 1 1   17   16   26 o   62.570   0.4119   62.150   0.6116   62.990   0.5520 -0.8404000 0.8239000 
1 1 1   17   16   27 o   26.050   0.7024   26.150   1.0570   25.950   0.9259 0.2003000 1.405000 
1 1 1   17   16   28 o   28.200   0.6556   27.860   0.9756   28.540   0.8759 -0.6774000 1.311000 
1 1 1   17   16   29 o  116.000   0.6573  118.800   0.9471  113.200   0.9117 5.659000 1.315000 
1 1 1   17   16   30 o   31.960   0.8406   32.720   1.0230   31.200   1.3340 1.520000 1.681000 
1 1 1   17   16   31 o   81.960   0.4677   81.890   0.6617   82.030   0.6612 -0.1359000 0.9354000 
1 1 1   17   16   32 o   23.780   0.8369   23.580   1.1970   23.980   1.1700 -0.4025000 1.674000 
1 1 1   17   16   33 o   54.880   0.4708   55.260   0.6694   54.510   0.6623 0.7576000 0.9417000 
1 1 1   17   16   34 o   81.900   0.5147   81.890   0.7784   81.910   0.6737 -0.1569000E-01 1.029000 
1 1 1   17   16   35 o   47.040   0.4967   47.070   0.6871   47.010   0.7174 0.5787000E-01 0.9934000 
1 1 1   17   16   36 o   54.310   0.5141   54.990   0.6699   53.630   0.7800 1.358000 1.028000 
1 1 1   17   16   37 o   36.050   0.7039   35.410   1.0060   36.690   0.9849 -1.284000 1.408000 
1 1 1   17   16   38 o   12.040   1.8080   14.920   2.2870   9.1680   2.8000 5.748000 3.615000 
1 1 1   17   16   39 o   17.480   1.2290   19.940   1.4660   15.010   1.9740 4.931000 2.459000 
1 1 1   17   16   40 o   24.450   0.8840   23.900   1.2760   25.000   1.2240 -1.095000 1.768000 
1 1 1   17   16   41 o   54.810   0.4940   55.360   0.6944   54.260   0.7027 1.106000 0.9879000 
1 1 1   17   16   42 o   42.810   0.5591   42.660   0.7943   42.970   0.7872 -0.3023000 1.118000 
1 1 1   17   16   43 f   36.460   0.6305   35.940   0.8896   36.980   0.8938 -1.035000 1.261000 
1 1 1   17   16   44 o   25.500   0.8558   23.800   1.2920   27.200   1.1230 -3.395000 1.712000 
1 1 1   17   16   45 o   26.500   0.9041   27.420   1.1740   25.580   1.3750 1.837000 1.808000 
1 1 1   17   16   46 o   11.000   1.9490   13.690   2.5510   8.3040   2.9470 5.384000 3.898000 
1 1 1   17   16   47 o   27.400   0.7919   28.160   1.0950   26.640   1.1440 1.520000 1.584000 
1 1 1   17   16   48 f   12.420   1.7020   13.330   2.2850   11.520   2.5230 1.813000 3.404000 
1 1 1   17   16   49 o   15.430   1.3320   15.590   1.8720   15.260   1.8970 0.3299000 2.665000 
1 1 1   17   16   50 f   18.530   1.0710   18.380   1.5190   18.670   1.5100 -0.2978000 2.142000 
1 1 1   17   16   51 o   20.600   1.0300   22.520   1.2870   18.670   1.6090 3.845000 2.060000 
1 1 1   17   16   52 o   10.180   1.8590   10.840   2.5470   9.5090   2.7080 1.332000 3.718000 
1 1 1   17   16   53 o   35.640   0.8648   36.400   1.2040   34.870   1.2420 1.535000 1.730000 
1 1 1   17   16   54 o   19.770   0.9660   18.710   1.4310   20.830   1.2980 -2.121000 1.932000 
1 1 1   17   16   55 o   5.7230   1.7070   4.8040   2.2220   6.6410   2.5930 -1.837000 3.415000 
1 1 1   17   16   56 o   26.320   0.7342   27.000   1.0210   25.630   1.0560 1.366000 1.468000 
1 1 1   17   16   57 o   10.610   1.7030   9.5460   2.5810   11.670   2.2220 -2.123000 3.406000 
1 1 1   17   16   58 o   12.860   1.3560   11.570   2.1360   14.150   1.6720 -2.582000 2.712000 
1 1 1   17   16   59 o   4.8250   1.5130   4.9590   2.1680   4.6910   2.1120 0.2680000 3.026000 
1 1 1   17   17    0 o   89.680   0.9705   89.680   0.9705   89.680   0.9705 0.000000 0.000000 
1 1 1   17   17    1 o   93.500   0.7118   93.500   0.7118   93.500   0.7118 0.000000 0.000000 
1 1 1   17   17    2 o   85.720   0.6784   85.720   0.6784   85.720   0.6784 0.000000 0.000000 
1 1 1   17   17    3 o   83.040   0.6624   83.040   0.6624   83.040   0.6624 0.000000 0.000000 
1 1 1   17   17    4 o   8.7220   2.7480   8.7220   2.7480   8.7220   2.7480 0.000000 0.000000 
1 1 1   17   17    5 o   93.770   0.7102   93.770   0.7102   93.770   0.7102 0.000000 0.000000 
1 1 1   17   17    6 o   56.620   0.6692   56.620   0.6692   56.620   0.6692 0.000000 0.000000 
1 1 1   17   17    7 o   66.600   0.6604   66.600   0.6604   66.600   0.6604 0.000000 0.000000 
1 1 1   17   17    8 o  127.300   0.8730  127.300   0.8730  127.300   0.8730 0.000000 0.000000 
1 1 1   17   17    9 o   31.010   0.9792   31.010   0.9792   31.010   0.9792 0.000000 0.000000 
1 1 1   17   17   10 o  102.600   0.8673  102.600   0.8673  102.600   0.8673 0.000000 0.000000 
1 1 1   17   17   11 o  300.000   2.2040  300.000   2.2040  300.000   2.2040 0.000000 0.000000 
1 1 1   17   17   12 o   23.520   1.3980   23.520   1.3980   23.520   1.3980 0.000000 0.000000 
1 1 1   17   17   13 o   8.3670   2.8800   8.3670   2.8800   8.3670   2.8800 0.000000 0.000000 
1 1 1   17   17   14 o  228.600   1.4650  228.600   1.4650  228.600   1.4650 0.000000 0.000000 
1 1 1   17   17   15 o   11.500   2.5500   11.500   2.5500   11.500   2.5500 0.000000 0.000000 
1 1 1   17   17   16 o   79.130   0.6587   79.130   0.6587   79.130   0.6587 0.000000 0.000000 
1 1 1   17   17   17 o   57.970   0.8042   57.970   0.8042   57.970   0.8042 0.000000 0.000000 
1 1 1   17   17   18 o   27.250   1.2490   27.250   1.2490   27.250   1.2490 0.000000 0.000000 
1 1 1   17   17   19 o   75.240   0.7426   75.240   0.7426   75.240   0.7426 0.000000 0.000000 
1 1 1   17   17   20 o  138.000   0.9230  138.000   0.9230  138.000   0.9230 0.000000 0.000000 
1 1 1   17   17   21 o   67.490   0.7297   67.490   0.7297   67.490   0.7297 0.000000 0.000000 
1 1 1   17   17   22 o   52.020   0.5846   52.020   0.5846   52.020   0.5846 0.000000 0.000000 
1 1 1   17   17   23 o  135.800   0.9059  135.800   0.9059  135.800   0.9059 0.000000 0.000000 
1 1 1   17   17   24 f   40.630   0.6528   40.630   0.6528   40.630   0.6528 0.000000 0.000000 
1 1 1   17   17   25 o  134.800   0.9002  134.800   0.9002  134.800   0.9002 0.000000 0.000000 
1 1 1   17   17   26 o   80.550   0.6472   80.550   0.6472   80.550   0.6472 0.000000 0.000000 
1 1 1   17   17   27 o   66.990   0.7199   66.990   0.7199   66.990   0.7199 0.000000 0.000000 
1 1 1   17   17   28 o   67.920   0.6251   67.920   0.6251   67.920   0.6251 0.000000 0.000000 
1 1 1   17   17   29 f   74.530   0.6511   74.530   0.6511   74.530   0.6511 0.000000 0.000000 
1 1 1   17   17   30 o   18.410   1.5340   18.410   1.5340   18.410   1.5340 0.000000 0.000000 
1 1 1   17   17   31 f   10.200   2.6310   10.200   2.6310   10.200   2.6310 0.000000 0.000000 
1 1 1   17   17   32 o   46.720   0.8170   46.720   0.8170   46.720   0.8170 0.000000 0.000000 
1 1 1   17   17   33 o   7.4300   2.7510   7.4300   2.7510   7.4300   2.7510 0.000000 0.000000 
1 1 1   17   17   34 o   28.930   1.1780   28.930   1.1780   28.930   1.1780 0.000000 0.000000 
1 1 1   17   17   35 o   11.550   2.4630   11.550   2.4630   11.550   2.4630 0.000000 0.000000 
1 1 1   17   17   36 o   50.160   0.7126   50.160   0.7126   50.160   0.7126 0.000000 0.000000 
1 1 1   17   17   37 o   20.440   1.7110   20.440   1.7110   20.440   1.7110 0.000000 0.000000 
1 1 1   17   17   38 o   24.630   1.1970   24.630   1.1970   24.630   1.1970 0.000000 0.000000 
1 1 1   17   17   39 o   50.670   0.7173   50.670   0.7173   50.670   0.7173 0.000000 0.000000 
1 1 1   17   17   40 o   20.890   1.4560   20.890   1.4560   20.890   1.4560 0.000000 0.000000 
1 1 1   17   17   41 o   63.580   0.7828   63.580   0.7828   63.580   0.7828 0.000000 0.000000 
1 1 1   17   17   42 o   25.080   1.2580   25.080   1.2580   25.080   1.2580 0.000000 0.000000 
1 1 1   17   17   43 o   41.930   0.8045   41.930   0.8045   41.930   0.8045 0.000000 0.000000 
1 1 1   17   17   44 o   37.200   0.9905   37.200   0.9905   37.200   0.9905 0.000000 0.000000 
1 1 1   17   17   45 o   45.960   0.7860   45.960   0.7860   45.960   0.7860 0.000000 0.000000 
1 1 1   17   17   46 o   24.240   1.2680   24.240   1.2680   24.240   1.2680 0.000000 0.000000 
1 1 1   17   17   47 o   7.5700   3.0240   7.5700   3.0240   7.5700   3.0240 0.000000 0.000000 
1 1 1   17   17   48 o   30.110   1.0190   30.110   1.0190   30.110   1.0190 0.000000 0.000000 
1 1 1   17   17   49 o   5.7450   2.5120   5.7450   2.5120   5.7450   2.5120 0.000000 0.000000 
1 1 1   17   17   51 o   5.8890   2.5890   5.8890   2.5890   5.8890   2.5890 0.000000 0.000000 
1 1 1   17   17   52 f   12.160   2.9140   12.160   2.9140   12.160   2.9140 0.000000 0.000000 
1 1 1   17   17   53 o   5.5170   2.4660   5.5170   2.4660   5.5170   2.4660 0.000000 0.000000 
1 1 1   17   17   54 o   5.1970   2.3510   5.1970   2.3510   5.1970   2.3510 0.000000 0.000000 
1 1 1   17   17   55 o   8.2060   2.7710   8.2060   2.7710   8.2060   2.7710 0.000000 0.000000 
1 1 1   17   17   56 o   4.9300   2.2980   4.9300   2.2980   4.9300   2.2980 0.000000 0.000000 
1 1 1   17   17   57 o   7.6720   2.7000   7.6720   2.7000   7.6720   2.7000 0.000000 0.000000 
1 1 1   17   17   58 o   13.770   1.7240   13.770   1.7240   13.770   1.7240 0.000000 0.000000 
1 1 1   17   17   59 o   6.5870   2.6610   6.5870   2.6610   6.5870   2.6610 0.000000 0.000000 
1 1 1   18    0    0 o   12.590   2.1170   12.590   2.1170   12.590   2.1170 0.000000 0.000000 
1 1 1   18    0    1 o  104.600   0.7110  104.600   0.7110  104.600   0.7110 0.000000 0.000000 
1 1 1   18    0    2 o   7.9680   2.1600   7.9680   2.1600   7.9680   2.1600 0.000000 0.000000 
1 1 1   18    0    3 o   65.990   0.5364   65.990   0.5364   65.990   0.5364 0.000000 0.000000 
1 1 1   18    0    4 o   86.650   0.6252   86.650   0.6252   86.650   0.6252 0.000000 0.000000 
1 1 1   18    0    5 o  110.400   0.7478  110.400   0.7478  110.400   0.7478 0.000000 0.000000 
1 1 1   18    0    6 o  128.300   0.8469  128.300   0.8469  128.300   0.8469 0.000000 0.000000 
1 1 1   18    0    7 o  116.100   0.7755  116.100   0.7755  116.100   0.7755 0.000000 0.000000 
1 1 1   18    0    8 o   39.770   0.5438   39.770   0.5438   39.770   0.5438 0.000000 0.000000 
1 1 1   18    0    9 o  126.900   0.8407  126.900   0.8407  126.900   0.8407 0.000000 0.000000 
1 1 1   18    0   10 f   65.140   0.5481   65.140   0.5481   65.140   0.5481 0.000000 0.000000 
1 1 1   18    0   11 o  131.900   0.8710  131.900   0.8710  131.900   0.8710 0.000000 0.000000 
1 1 1   18    0   12 o  277.600   1.7640  277.600   1.7640  277.600   1.7640 0.000000 0.000000 
1 1 1   18    0   13 o   32.880   0.6347   32.880   0.6347   32.880   0.6347 0.000000 0.000000 
1 1 1   18    0   14 o   27.030   0.7327   27.030   0.7327   27.030   0.7327 0.000000 0.000000 
1 1 1   18    0   15 o   24.750   0.7845   24.750   0.7845   24.750   0.7845 0.000000 0.000000 
1 1 1   18    0   16 o   51.720   0.5392   51.720   0.5392   51.720   0.5392 0.000000 0.000000 
1 1 1   18    0   17 o   46.640   0.5540   46.640   0.5540   46.640   0.5540 0.000000 0.000000 
1 1 1   18    0   18 o   14.220   1.3910   14.220   1.3910   14.220   1.3910 0.000000 0.000000 
1 1 1   18    0   19 o   68.390   0.5698   68.390   0.5698   68.390   0.5698 0.000000 0.000000 
1 1 1   18    0   20 o   7.0550   2.4720   7.0550   2.4720   7.0550   2.4720 0.000000 0.000000 
1 1 1   18    0   21 o   45.060   0.6154   45.060   0.6154   45.060   0.6154 0.000000 0.000000 
1 1 1   18    0   22 o   4.4640   2.1280   4.4640   2.1280   4.4640   2.1280 0.000000 0.000000 
1 1 1   18    0   23 o   14.480   2.5920   14.480   2.5920   14.480   2.5920 0.000000 0.000000 
1 1 1   18    0   24 o   50.740   0.6113   50.740   0.6113   50.740   0.6113 0.000000 0.000000 
1 1 1   18    0   25 o  114.900   0.7850  114.900   0.7850  114.900   0.7850 0.000000 0.000000 
1 1 1   18    0   26 o   54.580   0.6874   54.580   0.6874   54.580   0.6874 0.000000 0.000000 
1 1 1   18    0   27 o   78.880   0.6268   78.880   0.6268   78.880   0.6268 0.000000 0.000000 
1 1 1   18    0   28 o   47.120   0.7304   47.120   0.7304   47.120   0.7304 0.000000 0.000000 
1 1 1   18    0   29 o  133.100   0.8855  133.100   0.8855  133.100   0.8855 0.000000 0.000000 
1 1 1   18    0   30 o   53.830   0.6115   53.830   0.6115   53.830   0.6115 0.000000 0.000000 
1 1 1   18    0   31 o   73.780   0.6130   73.780   0.6130   73.780   0.6130 0.000000 0.000000 
1 1 1   18    0   32 o   61.920   0.6009   61.920   0.6009   61.920   0.6009 0.000000 0.000000 
1 1 1   18    0   33 o  124.900   0.8438  124.900   0.8438  124.900   0.8438 0.000000 0.000000 
1 1 1   18    0   34 o   5.0000   2.2570   5.0000   2.2570   5.0000   2.2570 0.000000 0.000000 
1 1 1   18    0   35 o   11.670   2.1690   11.670   2.1690   11.670   2.1690 0.000000 0.000000 
1 1 1   18    0   36 o   22.620   1.0850   22.620   1.0850   22.620   1.0850 0.000000 0.000000 
1 1 1   18    0   37 o   34.370   0.7572   34.370   0.7572   34.370   0.7572 0.000000 0.000000 
1 1 1   18    0   38 o   14.520   1.7010   14.520   1.7010   14.520   1.7010 0.000000 0.000000 
1 1 1   18    0   39 o   53.220   0.6141   53.220   0.6141   53.220   0.6141 0.000000 0.000000 
1 1 1   18    0   40 o   30.290   0.7677   30.290   0.7677   30.290   0.7677 0.000000 0.000000 
1 1 1   18    0   41 o   24.520   0.9420   24.520   0.9420   24.520   0.9420 0.000000 0.000000 
1 1 1   18    0   42 o   8.6090   2.6590   8.6090   2.6590   8.6090   2.6590 0.000000 0.000000 
1 1 1   18    0   43 o   12.480   2.0480   12.480   2.0480   12.480   2.0480 0.000000 0.000000 
1 1 1   18    0   44 o   44.820   0.6638   44.820   0.6638   44.820   0.6638 0.000000 0.000000 
1 1 1   18    0   45 o   9.4370   2.5700   9.4370   2.5700   9.4370   2.5700 0.000000 0.000000 
1 1 1   18    0   46 o   18.180   1.3790   18.180   1.3790   18.180   1.3790 0.000000 0.000000 
1 1 1   18    0   47 o   6.8340   2.5760   6.8340   2.5760   6.8340   2.5760 0.000000 0.000000 
1 1 1   18    0   48 o   47.550   0.6320   47.550   0.6320   47.550   0.6320 0.000000 0.000000 
1 1 1   18    0   49 o   32.890   0.8337   32.890   0.8337   32.890   0.8337 0.000000 0.000000 
1 1 1   18    0   50 o   4.2660   2.0610   4.2660   2.0610   4.2660   2.0610 0.000000 0.000000 
1 1 1   18    0   51 o   4.7860   2.3050   4.7860   2.3050   4.7860   2.3050 0.000000 0.000000 
1 1 1   18    0   52 o   43.330   0.6880   43.330   0.6880   43.330   0.6880 0.000000 0.000000 
1 1 1   18    0   53 o   7.6570   2.5510   7.6570   2.5510   7.6570   2.5510 0.000000 0.000000 
1 1 1   18    0   54 o   11.880   1.8180   11.880   1.8180   11.880   1.8180 0.000000 0.000000 
1 1 1   18    0   55 o   24.550   1.4290   24.550   1.4290   24.550   1.4290 0.000000 0.000000 
1 1 1   18    0   56 o   6.8510   2.8210   6.8510   2.8210   6.8510   2.8210 0.000000 0.000000 
1 1 1   18    0   57 o   5.6730   2.5840   5.6730   2.5840   5.6730   2.5840 0.000000 0.000000 
1 1 1   18    0   58 o   12.950   2.3040   12.950   2.3040   12.950   2.3040 0.000000 0.000000 
1 1 1   18    0   59 o   12.460   2.4090   12.460   2.4090   12.460   2.4090 0.000000 0.000000 
1 1 1   18    0   60 o   9.8550   2.6840   9.8550   2.6840   9.8550   2.6840 0.000000 0.000000 
1 1 1   18    0   61 o   15.250   1.5480   15.250   1.5480   15.250   1.5480 0.000000 0.000000 
1 1 1   18    0   62 o   6.9510   2.5210   6.9510   2.5210   6.9510   2.5210 0.000000 0.000000 
1 1 1   18    1    0 o   46.700   0.5092   46.700   0.5092   46.700   0.5092 0.000000 0.000000 
1 1 1   18    1    1 o  109.200   0.5223  110.200   0.7445  108.200   0.7328 2.041000 1.045000 
1 1 1   18    1    2 o  173.000   0.7883  172.000   1.1090  173.900   1.1210 -1.943000 1.577000 
1 1 1   18    1    3 o  158.400   0.7266  158.000   1.0250  158.900   1.0310 -0.8978000 1.453000 
1 1 1   18    1    4 o   80.810   0.4205   80.950   0.5939   80.670   0.5954 0.2829000 0.8410000 
1 1 1   18    1    5 o   74.060   0.4011   74.450   0.5655   73.680   0.5688 0.7722000 0.8021000 
1 1 1   18    1    6 o  156.000   0.7158  154.900   1.0060  157.100   1.0190 -2.183000 1.432000 
1 1 1   18    1    7 o  152.700   0.7021  152.400   0.9908  153.100   0.9949 -0.6981000 1.404000 
1 1 1   18    1    8 o   38.520   0.4036   38.950   0.5611   38.100   0.5801 0.8493000 0.8071000 
1 1 1   18    1    9 o   94.660   0.4693   95.100   0.6673   94.220   0.6600 0.8718000 0.9386000 
1 1 1   18    1   10 o   61.070   0.3827   59.930   0.5394   62.210   0.5429 -2.278000 0.7653000 
1 1 1   18    1   11 o   72.810   0.4031   72.360   0.5668   73.270   0.5732 -0.9098000 0.8061000 
1 1 1   18    1   12 o  179.500   0.8176  179.600   1.1570  179.500   1.1560 0.7820000E-01 1.635000 
1 1 1   18    1   13 o   63.770   0.3841   63.440   0.5418   64.090   0.5446 -0.6537000 0.7682000 
1 1 1   18    1   14 o   75.750   0.4108   76.080   0.5829   75.420   0.5790 0.6649000 0.8216000 
1 1 1   18    1   15 f   57.010   0.3804   56.770   0.5335   57.240   0.5425 -0.4774000 0.7609000 
1 1 1   18    1   16 o  155.100   0.7135  155.000   1.0080  155.300   1.0100 -0.2958000 1.427000 
1 1 1   18    1   17 o  186.000   0.8456  185.700   1.1940  186.300   1.1980 -0.6103000 1.691000 
1 1 1   18    1   18 o   66.660   0.3977   66.930   0.5661   66.390   0.5586 0.5336000 0.7953000 
1 1 1   18    1   19 o   57.650   0.3950   57.820   0.5585   57.480   0.5586 0.3411000 0.7899000 
1 1 1   18    1   20 o   60.390   0.4024   60.460   0.5773   60.310   0.5608 0.1559000 0.8048000 
1 1 1   18    1   21 o   63.140   0.4113   64.090   0.5839   62.200   0.5794 1.896000 0.8226000 
1 1 1   18    1   22 o   73.710   0.5278   75.360   0.6046   72.060   0.8653 3.300000 1.056000 
1 1 1   18    1   23 o   23.350   0.8407   24.190   1.1610   22.510   1.2160 1.676000 1.681000 
1 1 1   18    1   24 o   51.240   0.4277   51.320   0.6047   51.160   0.6049 0.1665000 0.8553000 
1 1 1   18    1   25 o   70.950   0.4304   71.130   0.6029   70.780   0.6143 0.3458000 0.8607000 
1 1 1   18    1   26 o   67.160   0.4238   66.720   0.6015   67.610   0.5973 -0.8992000 0.8477000 
1 1 1   18    1   27 o  168.900   0.7752  168.400   1.0930  169.400   1.0990 -1.036000 1.550000 
1 1 1   18    1   28 o   88.250   0.4652   88.290   0.6595   88.220   0.6564 0.7139000E-01 0.9304000 
1 1 1   18    1   29 o  115.500   0.5589  114.900   0.7874  116.100   0.7934 -1.231000 1.118000 
1 1 1   18    1   30 f   55.510   0.4301   56.000   0.6052   55.010   0.6114 0.9973000 0.8603000 
1 1 1   18    1   31 o   74.100   0.4362   73.500   0.6138   74.700   0.6199 -1.200000 0.8723000 
1 1 1   18    1   32 o   37.110   0.5253   37.880   0.7298   36.340   0.7559 1.549000 1.051000 
1 1 1   18    1   33 o   75.210   0.4368   74.910   0.6171   75.510   0.6183 -0.6055000 0.8736000 
1 1 1   18    1   34 f   17.830   0.9898   17.710   1.3900   17.950   1.4100 -0.2454000 1.980000 
1 1 1   18    1   35 o   32.380   0.5624   32.370   0.7903   32.400   0.8003 -0.3086000E-01 1.125000 
1 1 1   18    1   36 o   8.1650   1.8280   7.4660   2.5820   8.8630   2.5890 -1.397000 3.656000 
1 1 1   18    1   37 o   26.890   0.6295   26.790   0.9285   26.990   0.8505 -0.1984000 1.259000 
1 1 1   18    1   38 o   37.040   0.4997   36.570   0.7495   37.520   0.6613 -0.9476000 0.9995000 
1 1 1   18    1   39 o   15.630   1.0610   15.720   1.5610   15.550   1.4370 0.1684000 2.122000 
1 1 1   18    1   40 o   34.430   0.6288   33.850   0.8869   35.000   0.8916 -1.154000 1.258000 
1 1 1   18    1   41 f   27.250   0.6694   27.740   0.9310   26.760   0.9621 0.9748000 1.339000 
1 1 1   18    1   42 o   28.310   0.6368   27.680   0.8575   28.950   0.9416 -1.271000 1.274000 
1 1 1   18    1   43 o   27.700   0.6373   28.250   0.8404   27.150   0.9582 1.108000 1.275000 
1 1 1   18    1   44 o   50.180   0.4530   50.010   0.6388   50.350   0.6424 -0.3411000 0.9060000 
1 1 1   18    1   45 f   48.450   0.4619   48.760   0.6536   48.140   0.6528 0.6186000 0.9238000 
1 1 1   18    1   46 o   13.860   1.3460   12.700   2.0910   15.010   1.6940 -2.311000 2.691000 
1 1 1   18    1   47 o   22.630   0.7872   22.730   1.1120   22.520   1.1140 0.2040000 1.574000 
1 1 1   18    1   48 o   28.300   0.7361   28.780   1.1590   27.820   0.9083 0.9611000 1.472000 
1 1 1   18    1   49 o   68.000   0.5291   67.700   0.8712   68.290   0.6006 -0.5857000 1.058000 
1 1 1   18    1   50 o   13.800   1.5750   11.890   2.8020   15.710   1.4400 -3.818000 3.151000 
1 1 1   18    1   51 o   14.460   1.4010   10.880   2.3350   18.030   1.5490 -7.154000 2.803000 
1 1 1   18    1   52 o   10.380   1.5380   12.730   1.7720   8.0290   2.5140 4.697000 3.076000 
1 1 1   18    1   53 o   23.490   0.8527   23.580   1.0400   23.400   1.3520 0.1825000 1.705000 
1 1 1   18    1   54 o   27.340   0.8526  ?   ?    27.340   0.8526      ?      ? 
1 1 1   18    1   55 o   18.710   1.6980   20.000   1.7600   17.420   2.9040 2.582000 3.395000 
1 1 1   18    1   56 o   18.690   1.4470   16.640   1.9910   20.740   2.1000 -4.095000 2.894000 
1 1 1   18    1   57 o   15.560   1.5150   16.480   2.0010   14.650   2.2750 1.824000 3.030000 
1 1 1   18    1   58 o   7.7350   1.8670   5.2380   2.4070   10.230   2.8540 -4.993000 3.734000 
1 1 1   18    1   59 f   27.210   1.1490   27.210   1.1490  ?   ?       ?      ? 
1 1 1   18    1   60 o   16.080   1.1340   15.060   1.7840   17.100   1.4000 -2.045000 2.268000 
1 1 1   18    1   61 o   10.830   1.7700   10.010   2.8340   11.640   2.1220 -1.622000 3.540000 
1 1 1   18    1   62 o   5.9050   1.5030   8.2640   2.4450   3.5450   1.7480 4.718000 3.006000 
1 1 1   18    2    0 o   84.940   0.6126   84.940   0.6126   84.940   0.6126 0.000000 0.000000 
1 1 1   18    2    1 o  142.400   0.6571  142.900   0.9324  141.800   0.9263 1.070000 1.314000 
1 1 1   18    2    2 o  104.200   0.5036  103.800   0.7104  104.700   0.7140 -0.8301000 1.007000 
1 1 1   18    2    3 o  127.800   0.5973  128.800   0.8515  126.800   0.8380 1.984000 1.195000 
1 1 1   18    2    4 o  146.500   0.6760  146.400   0.9556  146.600   0.9565 -0.2095000 1.352000 
1 1 1   18    2    5 o  141.200   0.6538  141.400   0.9260  141.000   0.9231 0.4490000 1.308000 
1 1 1   18    2    6 o   45.380   0.3728   45.460   0.5332   45.310   0.5212 0.1540000 0.7456000 
1 1 1   18    2    7 o   76.370   0.4066   76.590   0.5787   76.140   0.5714 0.4534000 0.8133000 
1 1 1   18    2    8 o   56.790   0.3682   57.050   0.5295   56.530   0.5118 0.5200000 0.7364000 
1 1 1   18    2    9 o   62.820   0.3757   63.090   0.5314   62.540   0.5313 0.5527000 0.7514000 
1 1 1   18    2   10 f  147.300   0.6804  147.200   0.9617  147.400   0.9628 -0.2490000 1.361000 
1 1 1   18    2   11 o  164.900   0.7548  164.600   1.0650  165.200   1.0690 -0.6009000 1.510000 
1 1 1   18    2   12 o   24.380   0.5571   24.580   0.7684   24.180   0.8067 0.4042000 1.114000 
1 1 1   18    2   13 o  104.900   0.5078  105.600   0.7227  104.200   0.7135 1.354000 1.016000 
1 1 1   18    2   14 o  163.100   0.7470  162.900   1.0560  163.200   1.0570 -0.2200000 1.494000 
1 1 1   18    2   15 o  201.300   0.9128  201.400   1.2910  201.200   1.2910 0.1836000 1.826000 
1 1 1   18    2   16 o  120.900   0.5730  121.000   0.8119  120.800   0.8089 0.2543000 1.146000 
1 1 1   18    2   17 f   54.860   0.3838   55.070   0.5489   54.660   0.5367 0.4049000 0.7677000 
1 1 1   18    2   18 o   34.570   0.4689   34.840   0.6588   34.300   0.6673 0.5424000 0.9377000 
1 1 1   18    2   19 o  101.500   0.5399  101.300   0.7070  101.600   0.8161 -0.3629000 1.080000 
1 1 1   18    2   20 o   78.850   0.4328   79.240   0.6131   78.470   0.6111 0.7687000 0.8657000 
1 1 1   18    2   21 o  110.900   0.5363  111.500   0.7627  110.300   0.7543 1.155000 1.073000 
1 1 1   18    2   22 f   94.760   0.4802   95.030   0.6804   94.490   0.6778 0.5392000 0.9604000 
1 1 1   18    2   23 f   10.710   1.6610   9.3390   2.4720   12.080   2.2190 -2.744000 3.322000 
1 1 1   18    2   24 o   90.740   0.4722   90.280   0.6661   91.190   0.6694 -0.9120000 0.9443000 
1 1 1   18    2   25 o  160.300   0.7388  160.700   1.0470  159.900   1.0430 0.7725000 1.478000 
1 1 1   18    2   26 o   60.000   0.4653   59.230   0.7117   60.780   0.5995 -1.551000 0.9305000 
1 1 1   18    2   27 o   36.950   0.5145   36.640   0.7336   37.250   0.7216 -0.6161000 1.029000 
1 1 1   18    2   28 o   82.100   0.4488   82.000   0.6367   82.210   0.6327 -0.2087000 0.8976000 
1 1 1   18    2   29 o  117.400   0.5646  117.200   0.7974  117.500   0.7996 -0.2607000 1.129000 
1 1 1   18    2   30 o   62.140   0.4258   62.340   0.6067   61.950   0.5977 0.3881000 0.8517000 
1 1 1   18    2   31 o   77.780   0.4453   77.950   0.6289   77.610   0.6307 0.3424000 0.8907000 
1 1 1   18    2   32 o   47.940   0.4489   48.580   0.6317   47.310   0.6381 1.272000 0.8979000 
1 1 1   18    2   33 o   10.770   1.6120   8.6640   2.5430   12.880   1.9810 -4.218000 3.224000 
1 1 1   18    2   34 o   46.050   0.4498   46.220   0.6399   45.870   0.6322 0.3517000 0.8995000 
1 1 1   18    2   35 o   56.720   0.4050   57.980   0.6003   55.460   0.5440 2.516000 0.8101000 
1 1 1   18    2   36 o   9.2530   1.7140   9.0980   2.4910   9.4090   2.3550 -0.3111000 3.428000 
1 1 1   18    2   37 o   57.580   0.4100   57.570   0.6103   57.580   0.5475 -0.4074000E-02 0.8199000 
1 1 1   18    2   38 f   54.170   0.4668   54.020   0.6939   54.320   0.6247 -0.3089000 0.9337000 
1 1 1   18    2   39 o   17.290   1.0150   16.740   1.4640   17.840   1.4070 -1.098000 2.031000 
1 1 1   18    2   40 o   14.140   1.3430   16.690   1.4890   11.590   2.2360 5.107000 2.687000 
1 1 1   18    2   41 o   28.120   0.7738   29.120   1.0380   27.120   1.1480 1.995000 1.548000 
1 1 1   18    2   42 f   50.350   0.4518   50.110   0.6324   50.600   0.6456 -0.4926000 0.9037000 
1 1 1   18    2   43 o   54.050   0.4424   53.580   0.6291   54.530   0.6222 -0.9503000 0.8848000 
1 1 1   18    2   44 f   12.490   1.4260   12.400   1.9450   12.590   2.0860 -0.1824000 2.852000 
1 1 1   18    2   45 o   38.020   0.5107   38.200   0.6851   37.840   0.7576 0.3603000 1.021000 
1 1 1   18    2   46 o   18.170   1.1150   19.210   1.6870   17.130   1.4570 2.079000 2.229000 
1 1 1   18    2   47 o   54.040   0.5619   53.390   0.9366   54.690   0.6210 -1.298000 1.124000 
1 1 1   18    2   48 o   10.300   2.4620  ?   ?    10.300   2.4620      ?      ? 
1 1 1   18    2   49 o   45.820   0.5712   45.990   0.9506   45.640   0.6336 0.3531000 1.142000 
1 1 1   18    2   50 o   34.950   0.5553   33.650   0.8615   36.250   0.7008 -2.594000 1.111000 
1 1 1   18    2   51 o   39.970   0.4699   38.190   0.6987   41.750   0.6285 -3.560000 0.9398000 
1 1 1   18    2   52 o   10.140   1.6090   10.550   2.1680   9.7320   2.3790 0.8222000 3.218000 
1 1 1   18    2   53 o   16.930   0.9755   19.300   1.1130   14.560   1.6020 4.732000 1.951000 
1 1 1   18    2   54 o   6.4970   1.7780   5.4730   2.5360   7.5220   2.4920 -2.049000 3.556000 
1 1 1   18    2   55 o   7.9730   2.2940   6.6160   2.8490   9.3300   3.5960 -2.714000 4.588000 
1 1 1   18    2   56 o   11.760   2.2300   11.980   2.7630   11.550   3.5020 0.4336000 4.461000 
1 1 1   18    2   57 o   10.100   2.2750   9.3680   3.0170   10.830   3.4060 -1.458000 4.550000 
1 1 1   18    2   58 o   12.660   1.6560   13.270   2.3490   12.050   2.3350 1.222000 3.312000 
1 1 1   18    2   59 o   20.160   1.2070   20.500   1.5190   19.830   1.8770 0.6652000 2.415000 
1 1 1   18    2   60 o   15.260   1.2270   14.650   1.8490   15.870   1.6140 -1.226000 2.455000 
1 1 1   18    2   61 o   11.110   2.1570  ?   ?    11.110   2.1570      ?      ? 
1 1 1   18    2   62 o   5.9710   1.8030   6.9130   2.7520   5.0290   2.3290 1.883000 3.605000 
1 1 1   18    3    0 o   61.640   0.5237   61.640   0.5237   61.640   0.5237 0.000000 0.000000 
1 1 1   18    3    1 o   58.510   0.3654   57.980   0.5116   59.050   0.5219 -1.062000 0.7308000 
1 1 1   18    3    2 o  151.800   0.6974  151.800   0.9868  151.800   0.9857 0.5135000E-01 1.395000 
1 1 1   18    3    3 o   74.010   0.4032   73.640   0.5638   74.390   0.5764 -0.7459000 0.8063000 
1 1 1   18    3    4 o  147.700   0.6811  147.300   0.9611  148.100   0.9654 -0.8833000 1.362000 
1 1 1   18    3    5 o   41.680   0.3831   41.980   0.5484   41.370   0.5351 0.6097000 0.7662000 
1 1 1   18    3    6 o   55.600   0.3687   55.520   0.5242   55.680   0.5185 -0.1636000 0.7373000 
1 1 1   18    3    7 o  137.500   0.6378  136.700   0.8965  138.300   0.9075 -1.605000 1.276000 
1 1 1   18    3    8 o  148.000   0.6825  146.700   0.9567  149.300   0.9737 -2.568000 1.365000 
1 1 1   18    3    9 o   24.480   0.5533   23.890   0.8084   25.060   0.7557 -1.164000 1.107000 
1 1 1   18    3   10 o   99.230   0.4867   98.890   0.6864   99.570   0.6902 -0.6770000 0.9734000 
1 1 1   18    3   11 o   88.260   0.4495   88.300   0.6355   88.220   0.6359 0.8389000E-01 0.8991000 
1 1 1   18    3   12 o  144.700   0.6688  145.100   0.9477  144.300   0.9440 0.7334000 1.338000 
1 1 1   18    3   13 o   66.320   0.3894   66.480   0.5523   66.150   0.5492 0.3326000 0.7789000 
1 1 1   18    3   14 o   49.010   0.3834   49.200   0.5387   48.810   0.5456 0.3935000 0.7667000 
1 1 1   18    3   15 o  119.200   0.5651  119.700   0.8018  118.800   0.7966 0.9324000 1.130000 
1 1 1   18    3   16 o   24.560   0.5921   25.610   0.7935   23.510   0.8789 2.100000 1.184000 
1 1 1   18    3   17 o  132.500   0.6195  133.200   0.8800  131.900   0.8722 1.297000 1.239000 
1 1 1   18    3   18 o   56.610   0.3977   56.750   0.5640   56.470   0.5607 0.2769000 0.7953000 
1 1 1   18    3   19 o  109.700   0.5288  110.000   0.7499  109.500   0.7459 0.4572000 1.058000 
1 1 1   18    3   20 o   92.820   0.4726   92.620   0.6682   93.010   0.6686 -0.3949000 0.9452000 
1 1 1   18    3   21 o  184.500   0.8399  184.700   1.1890  184.300   1.1860 0.3894000 1.680000 
1 1 1   18    3   22 f   77.100   0.4632   76.650   0.6974   77.550   0.6097 -0.8918000 0.9264000 
1 1 1   18    3   23 o  177.700   0.8118  177.600   1.1470  177.900   1.1490 -0.2738000 1.624000 
1 1 1   18    3   24 o  107.000   0.5257  106.300   0.7389  107.800   0.7480 -1.532000 1.051000 
1 1 1   18    3   25 o   54.140   0.4274   53.980   0.6091   54.300   0.5998 -0.3142000 0.8549000 
1 1 1   18    3   26 o   53.210   0.4317   52.690   0.6028   53.730   0.6182 -1.042000 0.8635000 
1 1 1   18    3   27 o   23.160   0.7615   21.990   1.1160   24.330   1.0360 -2.342000 1.523000 
1 1 1   18    3   28 f   48.950   0.4395   49.210   0.6307   48.690   0.6122 0.5134000 0.8790000 
1 1 1   18    3   29 o  131.900   0.6218  131.200   0.8751  132.700   0.8836 -1.552000 1.244000 
1 1 1   18    3   30 o   7.4710   1.8050   6.1200   2.5310   8.8220   2.5730 -2.702000 3.610000 
1 1 1   18    3   31 o  136.000   0.6412  136.500   0.9100  135.500   0.9035 1.000000 1.282000 
1 1 1   18    3   32 o   55.730   0.4167   55.790   0.6182   55.670   0.5591 0.1204000 0.8335000 
1 1 1   18    3   33 o  104.100   0.4946  103.300   0.7337  104.800   0.6635 -1.477000 0.9892000 
1 1 1   18    3   34 o   49.800   0.4503   50.260   0.6377   49.340   0.6360 0.9217000 0.9006000 
1 1 1   18    3   35 o   18.810   0.9548   19.570   1.2640   18.050   1.4310 1.520000 1.910000 
1 1 1   18    3   36 o   30.270   0.6123   31.310   0.8346   29.230   0.8961 2.080000 1.225000 
1 1 1   18    3   37 o   57.150   0.4304   56.930   0.6065   57.360   0.6107 -0.4235000 0.8607000 
1 1 1   18    3   38 o   45.550   0.4980   45.250   0.6609   45.860   0.7451 -0.6103000 0.9960000 
1 1 1   18    3   39 o   66.680   0.4342   66.200   0.6089   67.160   0.6191 -0.9610000 0.8683000 
1 1 1   18    3   40 o   32.390   0.5780   31.560   0.8353   33.220   0.7990 -1.653000 1.156000 
1 1 1   18    3   41 o   43.200   0.6052   44.920   0.9086   41.490   0.7998 3.428000 1.210000 
1 1 1   18    3   42 o   33.890   0.5768   33.180   0.8456   34.590   0.7847 -1.406000 1.154000 
1 1 1   18    3   43 o   32.300   0.5781   32.310   0.8054   32.290   0.8294 0.1963000E-01 1.156000 
1 1 1   18    3   44 o   20.040   1.0600   19.600   1.7130   20.480   1.2480 -0.8761000 2.119000 
1 1 1   18    3   45 o   72.050   0.4862   72.240   0.7440   71.870   0.6260 0.3710000 0.9724000 
1 1 1   18    3   46 o   33.600   0.7343   35.370   1.1980   31.820   0.8494 3.551000 1.469000 
1 1 1   18    3   47 o   33.410   0.6576   33.130   1.0240   33.700   0.8252 -0.5692000 1.315000 
1 1 1   18    3   48 o   61.120   0.5288   63.590   0.8595   58.640   0.6163 4.949000 1.058000 
1 1 1   18    3   49 o   24.780   0.7257   24.900   1.0550   24.660   0.9965 0.2456000 1.451000 
1 1 1   18    3   50 o   11.000   1.5720   8.3070   2.6300   13.700   1.7240 -5.394000 3.144000 
1 1 1   18    3   51 f   22.170   0.8451   19.890   1.4080   24.440   0.9343 -4.550000 1.690000 
1 1 1   18    3   52 o   23.130   0.6950   23.200   0.9977   23.060   0.9677 0.1425000 1.390000 
1 1 1   18    3   53 o   7.3630   1.8080   5.7470   2.3330   8.9780   2.7630 -3.230000 3.616000 
1 1 1   18    3   54 o   9.0820   2.0140   8.3480   3.0410   9.8160   2.6420 -1.468000 4.028000 
1 1 1   18    3   55 o   4.2170   1.4630   4.9990   2.4000   3.4350   1.6740 1.564000 2.926000 
1 1 1   18    3   56 o   6.1280   1.6950   4.3920   2.1620   7.8650   2.6120 -3.473000 3.391000 
1 1 1   18    3   57 o   14.990   1.4940   14.630   2.2630   15.340   1.9520 -0.7085000 2.989000 
1 1 1   18    3   58 o   5.4640   1.7320   6.3850   2.6890   4.5430   2.1830 1.841000 3.464000 
1 1 1   18    3   59 o   7.4660   1.8750   5.3260   2.4680   9.6050   2.8230 -4.279000 3.750000 
1 1 1   18    3   60 o   11.610   1.8390   11.420   2.4770   11.790   2.7190 -0.3752000 3.679000 
1 1 1   18    3   61 o   8.8420   2.0190   7.9950   2.8840   9.6880   2.8270 -1.693000 4.039000 
1 1 1   18    3   62 o   10.630   1.8450   12.670   2.3380   8.5950   2.8540 4.071000 3.689000 
1 1 1   18    4    0 o   48.240   0.5118   48.240   0.5118   48.240   0.5118 0.000000 0.000000 
1 1 1   18    4    1 o   57.280   0.3936   57.360   0.5959   57.210   0.5143 0.1502000 0.7871000 
1 1 1   18    4    2 o  159.900   0.7326  160.300   1.0390  159.500   1.0330 0.8086000 1.465000 
1 1 1   18    4    3 o  115.400   0.5487  115.600   0.7774  115.100   0.7745 0.4761000 1.097000 
1 1 1   18    4    4 o  129.100   0.6045  127.600   0.8467  130.500   0.8630 -2.892000 1.209000 
1 1 1   18    4    5 o  137.300   0.6381  136.900   0.9000  137.800   0.9049 -0.8417000 1.276000 
1 1 1   18    4    6 o  149.600   0.6888  150.300   0.9784  148.900   0.9699 1.368000 1.378000 
1 1 1   18    4    7 o   49.290   0.3963   48.460   0.5969   50.110   0.5216 -1.656000 0.7927000 
1 1 1   18    4    8 o  168.200   0.7689  168.200   1.0870  168.300   1.0880 -0.9561000E-01 1.538000 
1 1 1   18    4    9 o   83.350   0.4690   82.940   0.7068   83.770   0.6168 -0.8332000 0.9381000 
1 1 1   18    4   10 o   15.100   0.8637   15.750   1.2020   14.460   1.2410 1.292000 1.727000 
1 1 1   18    4   11 f   21.030   0.6404   20.800   0.8965   21.260   0.9148 -0.4662000 1.281000 
1 1 1   18    4   12 o  109.200   0.5244  110.000   0.7469  108.300   0.7364 1.679000 1.049000 
1 1 1   18    4   13 o  112.100   0.5360  112.300   0.7591  111.900   0.7569 0.3342000 1.072000 
1 1 1   18    4   14 f  107.000   0.5179  106.700   0.7305  107.300   0.7343 -0.6903000 1.036000 
1 1 1   18    4   15 o   62.350   0.3891   62.590   0.5471   62.110   0.5534 0.4762000 0.7782000 
1 1 1   18    4   16 o   15.190   0.9284   14.920   1.3190   15.460   1.3070 -0.5420000 1.857000 
1 1 1   18    4   17 o  116.100   0.5537  116.100   0.7819  116.100   0.7842 -0.4476000E-01 1.107000 
1 1 1   18    4   18 o   99.120   0.4904   98.910   0.6936   99.330   0.6934 -0.4232000 0.9808000 
1 1 1   18    4   19 o   66.110   0.4010   66.120   0.5666   66.100   0.5675 0.2138000E-01 0.8019000 
1 1 1   18    4   20 o  109.200   0.5308  109.100   0.7496  109.300   0.7517 -0.2549000 1.062000 
1 1 1   18    4   21 o   53.960   0.4118   53.440   0.5785   54.480   0.5863 -1.047000 0.8236000 
1 1 1   18    4   22 o   76.100   0.4307   75.510   0.6032   76.680   0.6149 -1.162000 0.8614000 
1 1 1   18    4   23 o   90.340   0.4712   88.980   0.6607   91.710   0.6719 -2.739000 0.9424000 
1 1 1   18    4   24 o  121.100   0.5783  121.300   0.8182  120.900   0.8175 0.3998000 1.157000 
1 1 1   18    4   25 o   36.860   0.5129   36.650   0.7192   37.060   0.7314 -0.4054000 1.026000 
1 1 1   18    4   26 o   53.010   0.4286   52.900   0.5975   53.130   0.6146 -0.2242000 0.8571000 
1 1 1   18    4   27 o   24.550   0.7083   24.860   0.9837   24.240   1.0190 0.6164000 1.417000 
1 1 1   18    4   28 o   13.170   1.3550   11.840   2.0810   14.490   1.7360 -2.649000 2.710000 
1 1 1   18    4   29 f   31.180   0.5963   31.050   0.8446   31.310   0.8419 -0.2634000 1.193000 
1 1 1   18    4   30 o   73.590   0.4151   73.850   0.6146   73.320   0.5582 0.5327000 0.8303000 
1 1 1   18    4   31 f  135.900   0.6086  135.400   0.9039  136.500   0.8152 -1.126000 1.217000 
1 1 1   18    4   32 o   82.350   0.4551   81.860   0.6387   82.840   0.6486 -0.9815000 0.9103000 
1 1 1   18    4   33 o   86.510   0.4653   85.690   0.6540   87.330   0.6620 -1.635000 0.9305000 
1 1 1   18    4   34 o   24.710   0.7791   24.570   1.0290   24.850   1.1700 -0.2835000 1.558000 
1 1 1   18    4   35 o   37.650   0.5252   37.570   0.7373   37.720   0.7481 -0.1574000 1.050000 
1 1 1   18    4   36 o   27.980   0.6432   27.680   0.9188   28.270   0.9004 -0.5885000 1.286000 
1 1 1   18    4   37 o   51.920   0.4402   51.430   0.6155   52.400   0.6296 -0.9630000 0.8805000 
1 1 1   18    4   38 o   65.710   0.5011   66.070   0.7107   65.340   0.7067 0.7371000 1.002000 
1 1 1   18    4   39 o   47.020   0.4538   46.660   0.6346   47.390   0.6488 -0.7241000 0.9076000 
1 1 1   18    4   40 o   41.740   0.4864   41.580   0.6754   41.890   0.7002 -0.3138000 0.9729000 
1 1 1   18    4   41 o   54.760   0.6349   54.950   0.9255   54.580   0.8692 0.3722000 1.270000 
1 1 1   18    4   42 o   47.390   0.5223   47.220   0.8126   47.570   0.6565 -0.3464000 1.045000 
1 1 1   18    4   43 o   25.910   0.8129   25.740   1.2700   26.090   1.0150 -0.3533000 1.626000 
1 1 1   18    4   44 o   53.150   0.5725   52.840   0.9576   53.460   0.6276 -0.6213000 1.145000 
1 1 1   18    4   45 o   39.110   0.5860   38.390   0.9246   39.830   0.7203 -1.447000 1.172000 
1 1 1   18    4   46 o   47.060   0.5846   47.980   0.9597   46.140   0.6679 1.845000 1.169000 
1 1 1   18    4   47 o   38.620   0.5608   37.830   0.7466   39.410   0.8370 -1.580000 1.122000 
1 1 1   18    4   48 o   32.960   0.6651   32.020   1.0510   33.900   0.8150 -1.877000 1.330000 
1 1 1   18    4   49 o   31.100   0.5630   30.850   0.7697   31.350   0.8220 -0.5026000 1.126000 
1 1 1   18    4   50 o   5.0130   1.6010   5.0960   2.2940   4.9310   2.2340 0.1650000 3.202000 
1 1 1   18    4   51 o   18.310   0.9223   17.920   1.3700   18.690   1.2350 -0.7667000 1.845000 
1 1 1   18    4   52 o   19.170   0.8430   18.190   1.2840   20.150   1.0920 -1.961000 1.686000 
1 1 1   18    4   53 o   14.110   1.3700   21.270   1.0520   6.9590   2.5310 14.31000 2.741000 
1 1 1   18    4   54 o   4.4720   1.4100   5.4390   2.2150   3.5050   1.7470 1.934000 2.821000 
1 1 1   18    4   55 o   25.030   0.8529   25.480   1.4460   24.570   0.9046 0.9159000 1.706000 
1 1 1   18    4   56 o   14.920   1.5220  ?   ?    14.920   1.5220      ?      ? 
1 1 1   18    4   57 o   7.6560   1.9320   9.3400   2.9990   5.9710   2.4370 3.369000 3.864000 
1 1 1   18    4   58 o   7.6530   1.9880   8.3960   2.9110   6.9100   2.7090 1.485000 3.977000 
1 1 1   18    4   59 o   6.2980   2.0160   5.4680   2.5210   7.1280   3.1470 -1.660000 4.032000 
1 1 1   18    4   60 o   9.6110   2.2310   8.6190   2.8540   10.600   3.4290 -1.983000 4.461000 
1 1 1   18    4   61 o   7.7980   2.0970   6.1950   2.6500   9.4010   3.2500 -3.206000 4.194000 
1 1 1   18    4   62 o   12.590   1.6750   14.830   1.9810   10.350   2.7030 4.477000 3.351000 
1 1 1   18    5    0 o  117.500   0.7847  117.500   0.7847  117.500   0.7847 0.000000 0.000000 
1 1 1   18    5    1 o   80.640   0.4204   80.390   0.5935   80.890   0.5955 -0.5008000 0.8407000 
1 1 1   18    5    2 o  131.500   0.6136  131.900   0.8700  131.100   0.8656 0.8179000 1.227000 
1 1 1   18    5    3 o  235.300   1.0610  235.600   1.5020  235.100   1.4990 0.4733000 2.122000 
1 1 1   18    5    4 o   43.630   0.4229   42.800   0.6380   44.470   0.5554 -1.669000 0.8458000 
1 1 1   18    5    5 o  106.100   0.5134  106.400   0.7274  105.900   0.7246 0.4494000 1.027000 
1 1 1   18    5    6 o  185.600   0.8435  185.700   1.1940  185.400   1.1920 0.3727000 1.687000 
1 1 1   18    5    7 o  115.300   0.5476  115.300   0.7747  115.200   0.7741 0.1127000 1.095000 
1 1 1   18    5    8 o   71.030   0.4005   70.700   0.5670   71.360   0.5657 -0.6586000 0.8009000 
1 1 1   18    5    9 o  120.600   0.5705  119.800   0.8027  121.300   0.8110 -1.516000 1.141000 
1 1 1   18    5   10 o  162.500   0.7443  162.400   1.0520  162.600   1.0530 -0.2089000 1.489000 
1 1 1   18    5   11 o   57.150   0.3761   56.910   0.5263   57.390   0.5375 -0.4840000 0.7522000 
1 1 1   18    5   12 o   13.020   1.0260   13.020   1.4230   13.010   1.4790 0.1128000E-01 2.053000 
1 1 1   18    5   13 o  118.000   0.5599  117.800   0.7902  118.300   0.7934 -0.4067000 1.120000 
1 1 1   18    5   14 o   69.070   0.3996   69.830   0.5683   68.310   0.5619 1.522000 0.7991000 
1 1 1   18    5   15 o   78.850   0.4250   79.380   0.6035   78.320   0.5986 1.063000 0.8501000 
1 1 1   18    5   16 o   49.160   0.4579   48.880   0.6504   49.440   0.6446 -0.5587000 0.9158000 
1 1 1   18    5   17 o  121.200   0.5747  121.400   0.8124  121.000   0.8131 0.3133000 1.149000 
1 1 1   18    5   18 o  121.100   0.5738  120.700   0.8084  121.400   0.8145 -0.7267000 1.148000 
1 1 1   18    5   19 o  114.800   0.5511  115.400   0.7826  114.200   0.7760 1.222000 1.102000 
1 1 1   18    5   20 o  106.300   0.5203  106.100   0.7334  106.500   0.7383 -0.4293000 1.041000 
1 1 1   18    5   21 o  137.500   0.6419  137.800   0.9097  137.200   0.9059 0.5798000 1.284000 
1 1 1   18    5   22 o   81.260   0.4446   81.340   0.6259   81.170   0.6315 0.1727000 0.8891000 
1 1 1   18    5   23 o  176.200   0.8055  176.500   1.1420  175.800   1.1360 0.7227000 1.611000 
1 1 1   18    5   24 o  160.100   0.7370  160.000   1.0410  160.200   1.0430 -0.2146000 1.474000 
1 1 1   18    5   25 o   48.070   0.4406   47.190   0.6275   48.950   0.6186 -1.753000 0.8811000 
1 1 1   18    5   26 o   19.610   0.8833   20.870   1.1310   18.360   1.3570 2.501000 1.767000 
1 1 1   18    5   27 o   94.040   0.4999   93.650   0.7884   94.440   0.6148 -0.7866000 0.9998000 
1 1 1   18    5   28 o   42.450   0.4482   42.130   0.6565   42.770   0.6104 -0.6315000 0.8964000 
1 1 1   18    5   29 o   39.630   0.4962   39.360   0.6995   39.890   0.7039 -0.5372000 0.9923000 
1 1 1   18    5   30 f   58.820   0.4297   58.100   0.6045   59.550   0.6110 -1.451000 0.8595000 
1 1 1   18    5   31 o   83.030   0.4581   82.010   0.6432   84.050   0.6524 -2.037000 0.9162000 
1 1 1   18    5   32 o   79.840   0.4899   79.620   0.7422   80.070   0.6397 -0.4446000 0.9798000 
1 1 1   18    5   33 o   56.030   0.4360   56.260   0.6121   55.800   0.6212 0.4639000 0.8721000 
1 1 1   18    5   34 o   49.490   0.6316   52.380   0.8398   46.600   0.9435 5.783000 1.263000 
1 1 1   18    5   35 o   53.610   0.4404   52.750   0.6299   54.470   0.6156 -1.711000 0.8808000 
1 1 1   18    5   36 o   62.110   0.4272   61.460   0.5999   62.760   0.6084 -1.297000 0.8544000 
1 1 1   18    5   37 o   42.770   0.4712   42.790   0.6684   42.750   0.6643 0.3669000E-01 0.9424000 
1 1 1   18    5   38 o   38.000   0.7830   33.720   1.2120   42.280   0.9914 -8.557000 1.566000 
1 1 1   18    5   39 o   34.190   0.6378   34.570   0.9921   33.810   0.8018 0.7607000 1.276000 
1 1 1   18    5   40 o   38.410   0.5997   38.920   0.9391   37.890   0.7459 1.030000 1.199000 
1 1 1   18    5   41 o   41.110   0.6973   38.210   1.1580   44.010   0.7773 -5.802000 1.395000 
1 1 1   18    5   42 o   51.570   0.5026   51.520   0.7827   51.620   0.6307 -0.9832000E-01 1.005000 
1 1 1   18    5   43 o   31.480   0.7006   31.580   1.1060   31.380   0.8602 0.2000000 1.401000 
1 1 1   18    5   44 o   14.190   1.7030   18.380   2.2640   9.9960   2.5450 8.387000 3.406000 
1 1 1   18    5   45 o   31.920   0.6335   31.760   0.9285   32.070   0.8621 -0.3131000 1.267000 
1 1 1   18    5   46 o   7.7050   1.6630   4.0120   1.9810   11.400   2.6720 -7.386000 3.326000 
1 1 1   18    5   47 o   13.430   1.5730   6.2030   2.8080   20.660   1.4170 -14.46000 3.146000 
1 1 1   18    5   48 o   34.950   0.5748   33.400   0.8503   36.500   0.7736 -3.095000 1.150000 
1 1 1   18    5   49 o   46.700   0.4415   46.960   0.6020   46.450   0.6460 0.5151000 0.8830000 
1 1 1   18    5   50 o   16.610   1.0040   17.410   1.2840   15.810   1.5430 1.600000 2.007000 
1 1 1   18    5   51 o   7.8530   1.7500   8.2930   2.3610   7.4130   2.5830 0.8804000 3.499000 
1 1 1   18    5   52 o   9.7800   1.6200   7.8110   2.5600   11.750   1.9870 -3.938000 3.241000 
1 1 1   18    5   53 o   12.780   1.2770   12.240   1.8880   13.320   1.7190 -1.081000 2.554000 
1 1 1   18    5   54 o   10.270   1.4000   10.410   1.9500   10.140   2.0090 0.2737000 2.800000 
1 1 1   18    5   55 o   20.900   1.0600   18.900   1.9180   22.910   0.9029 -4.015000 2.120000 
1 1 1   18    5   56 o   7.3810   1.7990   6.6150   2.8290   8.1480   2.2240 -1.533000 3.599000 
1 1 1   18    5   57 o   6.1020   1.8400   7.4270   2.9210   4.7770   2.2380 2.650000 3.680000 
1 1 1   18    5   58 o   16.100   1.2900   15.240   2.0800   16.970   1.5260 -1.726000 2.580000 
1 1 1   18    5   59 o   12.600   1.5690   6.1540   2.7360   19.050   1.5390 -12.90000 3.139000 
1 1 1   18    5   60 o   10.870   2.1450   12.110   2.5150   9.6350   3.4740 2.477000 4.289000 
1 1 1   18    5   61 o   5.6020   1.8180   4.0530   1.9980   7.1510   3.0370 -3.098000 3.635000 
1 1 1   18    6    0 o  163.900   1.0590  163.900   1.0590  163.900   1.0590 0.000000 0.000000 
1 1 1   18    6    1 o   59.120   0.3758   59.180   0.5353   59.070   0.5275 0.1043000 0.7515000 
1 1 1   18    6    2 o   92.570   0.4637   92.190   0.6549   92.940   0.6565 -0.7510000 0.9273000 
1 1 1   18    6    3 o  154.300   0.7102  154.300   1.0040  154.300   1.0040 -0.2988000E-01 1.420000 
1 1 1   18    6    4 o   99.570   0.4908   99.430   0.6953   99.710   0.6929 -0.2801000 0.9816000 
1 1 1   18    6    5 o  103.800   0.5061  104.600   0.7215  102.900   0.7100 1.673000 1.012000 
1 1 1   18    6    6 o   99.930   0.4904   99.970   0.6949   99.880   0.6921 0.8187000E-01 0.9808000 
1 1 1   18    6    7 o  157.000   0.7212  156.900   1.0190  157.100   1.0210 -0.2409000 1.442000 
1 1 1   18    6    8 o   48.080   0.3901   47.900   0.5627   48.260   0.5403 -0.3624000 0.7801000 
1 1 1   18    6    9 o  220.800   0.9980  221.300   1.4140  220.300   1.4090 0.9656000 1.996000 
1 1 1   18    6   10 f  255.700   1.1510  255.300   1.6260  256.000   1.6300 -0.7413000 2.302000 
1 1 1   18    6   11 o  152.500   0.7033  152.800   0.9967  152.200   0.9924 0.6648000 1.407000 
1 1 1   18    6   12 f  147.500   0.6813  147.100   0.9614  148.000   0.9658 -0.8792000 1.363000 
1 1 1   18    6   13 o   89.570   0.4549   89.630   0.6431   89.510   0.6436 0.1168000 0.9098000 
1 1 1   18    6   14 o  124.700   0.5877  124.900   0.8323  124.600   0.8299 0.2785000 1.175000 
1 1 1   18    6   15 f   43.760   0.4483   44.420   0.6776   43.090   0.5872 1.329000 0.8967000 
1 1 1   18    6   16 o  133.400   0.6248  133.300   0.8840  133.400   0.8831 -0.9906000E-01 1.250000 
1 1 1   18    6   17 o  157.300   0.7237  157.700   1.0260  156.800   1.0210 0.8807000 1.447000 
1 1 1   18    6   18 o  119.600   0.5686  119.700   0.8038  119.500   0.8045 0.1911000 1.137000 
1 1 1   18    6   19 o  109.500   0.5321  110.500   0.7584  108.600   0.7466 1.964000 1.064000 
1 1 1   18    6   20 o  140.900   0.6559  141.100   0.9289  140.600   0.9262 0.4566000 1.312000 
1 1 1   18    6   21 o  132.700   0.6219  132.300   0.8763  133.100   0.8826 -0.7868000 1.244000 
1 1 1   18    6   22 o   96.590   0.4884   96.290   0.6890   96.890   0.6924 -0.5989000 0.9767000 
1 1 1   18    6   23 o   61.510   0.4525   62.380   0.6757   60.630   0.6019 1.755000 0.9049000 
1 1 1   18    6   24 o  159.000   0.6951  158.000   1.0300  160.100   0.9341 -2.121000 1.390000 
1 1 1   18    6   25 f   47.300   0.4980   47.320   0.7594   47.280   0.6444 0.3869000E-01 0.9960000 
1 1 1   18    6   26 o   47.050   0.4506   46.470   0.6192   47.620   0.6548 -1.145000 0.9012000 
1 1 1   18    6   27 o   70.920   0.4259   69.990   0.5956   71.840   0.6091 -1.849000 0.8519000 
1 1 1   18    6   28 o   75.690   0.4367   75.990   0.6166   75.400   0.6186 0.5909000 0.8734000 
1 1 1   18    6   29 o   16.320   1.0900   16.870   1.4690   15.770   1.6110 1.102000 2.181000 
1 1 1   18    6   30 o   46.270   0.4544   45.670   0.6429   46.880   0.6425 -1.208000 0.9089000 
1 1 1   18    6   31 o   59.380   0.4300   58.800   0.6031   59.960   0.6131 -1.157000 0.8600000 
1 1 1   18    6   32 o   43.520   0.4696   44.410   0.6526   42.630   0.6754 1.777000 0.9391000 
1 1 1   18    6   33 o   71.740   0.5061   70.610   0.7020   72.860   0.7292 -2.251000 1.012000 
1 1 1   18    6   34 o   65.970   0.5640   65.380   0.7292   66.560   0.8607 -1.184000 1.128000 
1 1 1   18    6   35 o   31.840   0.6802   29.490   1.1100   34.200   0.7866 -4.715000 1.360000 
1 1 1   18    6   36 o   59.720   0.4842   59.370   0.7441   60.070   0.6197 -0.7029000 0.9684000 
1 1 1   18    6   37 o   9.2270   1.9830   9.6000   2.9890   8.8530   2.6060 0.7475000 3.966000 
1 1 1   18    6   38 f   12.190   1.7480   10.050   3.0150   14.340   1.7700 -4.292000 3.496000 
1 1 1   18    6   39 o   62.120   0.4465   62.110   0.6541   62.140   0.6080 -0.3153000E-01 0.8931000 
1 1 1   18    6   40 o   33.140   0.7112   33.460   1.0580   32.810   0.9511 0.6471000 1.422000 
1 1 1   18    6   41 o   8.1500   1.7920   5.1220   2.4260   11.180   2.6390 -6.057000 3.585000 
1 1 1   18    6   42 o   54.940   0.5099   54.560   0.8027   55.320   0.6291 -0.7561000 1.020000 
1 1 1   18    6   43 o   19.920   1.0840   20.510   1.7190   19.330   1.3220 1.174000 2.169000 
1 1 1   18    6   44 o   33.140   0.6222   32.690   0.9169   33.590   0.8413 -0.8960000 1.244000 
1 1 1   18    6   45 o   27.630   0.7214   27.620   1.0330   27.650   1.0070 -0.3382000E-01 1.443000 
1 1 1   18    6   46 o   29.020   0.7116   28.780   0.9477   29.270   1.0620 -0.4912000 1.423000 
1 1 1   18    6   47 o   15.130   1.3350   14.890   1.8350   15.370   1.9400 -0.4802000 2.670000 
1 1 1   18    6   48 o   11.930   1.5970   10.890   2.4680   12.980   2.0280 -2.090000 3.194000 
1 1 1   18    6   49 o   42.810   0.4845   42.460   0.6977   43.160   0.6723 -0.7050000 0.9689000 
1 1 1   18    6   50 o   21.630   0.8599   21.860   1.2660   21.390   1.1640 0.4743000 1.720000 
1 1 1   18    6   51 o   7.0840   1.7160   8.2610   2.4080   5.9070   2.4440 2.354000 3.431000 
1 1 1   18    6   52 f   13.480   1.1770   12.640   1.6950   14.320   1.6350 -1.679000 2.355000 
1 1 1   18    6   53 o   17.870   0.9367   17.420   1.3590   18.320   1.2890 -0.9008000 1.873000 
1 1 1   18    6   54 o   8.4950   1.6450   7.6960   2.4240   9.2940   2.2250 -1.597000 3.291000 
1 1 1   18    6   55 f   27.080   0.9415  ?   ?    27.080   0.9415      ?      ? 
1 1 1   18    6   56 o   14.680   1.5280   12.320   2.7580   17.030   1.3160 -4.711000 3.056000 
1 1 1   18    6   57 o   7.0200   1.6840   5.4110   2.4970   8.6290   2.2610 -3.218000 3.369000 
1 1 1   18    6   58 o   5.4170   1.7260   5.5600   2.5220   5.2740   2.3560 0.2865000 3.452000 
1 1 1   18    6   59 o   5.3620   1.7540   6.1550   2.7370   4.5700   2.1930 1.585000 3.507000 
1 1 1   18    6   60 o   8.9360   1.7840   6.6120   2.7490   11.260   2.2740 -4.647000 3.567000 
1 1 1   18    6   61 o   8.4740   1.8430   10.420   2.7650   6.5320   2.4370 3.884000 3.686000 
1 1 1   18    7    0 o  137.900   0.9051  137.900   0.9051  137.900   0.9051 0.000000 0.000000 
1 1 1   18    7    1 o  135.700   0.6310  135.500   0.8911  135.900   0.8936 -0.4383000 1.262000 
1 1 1   18    7    2 o   84.020   0.4358   84.010   0.6145   84.020   0.6181 -0.4265000E-02 0.8716000 
1 1 1   18    7    3 o  121.500   0.5738  122.000   0.8146  121.100   0.8084 0.8628000 1.148000 
1 1 1   18    7    4 o   93.660   0.5058   93.290   0.6645   94.040   0.7629 -0.7544000 1.012000 
1 1 1   18    7    5 o  137.700   0.6410  138.200   0.9106  137.200   0.9023 1.007000 1.282000 
1 1 1   18    7    6 o   58.380   0.3826   57.480   0.5439   59.290   0.5381 -1.808000 0.7651000 
1 1 1   18    7    7 o  158.800   0.7295  159.700   1.0370  158.000   1.0260 1.707000 1.459000 
1 1 1   18    7    8 f  119.600   0.5684  120.200   0.8072  118.900   0.8003 1.332000 1.137000 
1 1 1   18    7    9 o  297.500   1.3360  297.100   1.8860  297.900   1.8910 -0.7904000 2.671000 
1 1 1   18    7   10 o   67.010   0.3993   66.420   0.5608   67.600   0.5684 -1.183000 0.7985000 
1 1 1   18    7   11 o  147.700   0.6829  147.400   0.9645  148.000   0.9669 -0.5914000 1.366000 
1 1 1   18    7   12 o  186.000   0.8462  185.800   1.1960  186.200   1.1980 -0.4246000 1.692000 
1 1 1   18    7   13 o  118.900   0.5643  119.400   0.7998  118.400   0.7962 0.9874000 1.129000 
1 1 1   18    7   14 o  175.900   0.8028  176.400   1.1380  175.400   1.1320 0.9945000 1.606000 
1 1 1   18    7   15 f  183.100   0.8348  183.400   1.1820  182.900   1.1790 0.4464000 1.670000 
1 1 1   18    7   16 o  146.300   0.6781  147.000   0.9639  145.600   0.9540 1.407000 1.356000 
1 1 1   18    7   17 o  139.400   0.6497  139.000   0.9161  139.900   0.9214 -0.8354000 1.299000 
1 1 1   18    7   18 o   64.460   0.4059   64.350   0.5692   64.570   0.5787 -0.2203000 0.8117000 
1 1 1   18    7   19 o   76.860   0.4318   77.160   0.6095   76.560   0.6117 0.5984000 0.8635000 
1 1 1   18    7   20 o  163.700   0.7527  165.800   1.0770  161.700   1.0520 4.041000 1.505000 
1 1 1   18    7   21 o   44.090   0.5797   43.460   0.7358   44.710   0.8961 -1.254000 1.159000 
1 1 1   18    7   22 o   78.870   0.4405   78.810   0.6218   78.930   0.6242 -0.1139000 0.8810000 
1 1 1   18    7   23 f   67.060   0.4561   66.180   0.6823   67.940   0.6054 -1.755000 0.9122000 
1 1 1   18    7   24 o  128.600   0.6098  128.300   0.8592  128.900   0.8656 -0.6537000 1.220000 
1 1 1   18    7   25 o   77.910   0.4408   77.860   0.6193   77.970   0.6275 -0.1135000 0.8816000 
1 1 1   18    7   26 o   63.460   0.4175   62.950   0.5889   63.980   0.5920 -1.030000 0.8350000 
1 1 1   18    7   27 o  107.300   0.5268  106.700   0.7404  108.000   0.7495 -1.250000 1.054000 
1 1 1   18    7   28 o   18.600   0.9463   18.650   1.3080   18.550   1.3670 0.9651000E-01 1.893000 
1 1 1   18    7   29 o  162.900   0.7519  162.900   1.0630  162.800   1.0640 0.2704000E-01 1.504000 
1 1 1   18    7   30 o   24.210   0.7401   23.280   1.0620   25.140   1.0310 -1.864000 1.480000 
1 1 1   18    7   31 f   18.270   1.1220   19.870   1.6430   16.670   1.5280 3.207000 2.244000 
1 1 1   18    7   32 o   49.070   0.4999   49.270   0.7666   48.860   0.6418 0.4147000 0.9998000 
1 1 1   18    7   33 o   66.310   0.4760   65.130   0.7346   67.500   0.6056 -2.376000 0.9520000 
1 1 1   18    7   34 o   78.740   0.4906   79.340   0.7524   78.140   0.6300 1.200000 0.9813000 
1 1 1   18    7   35 o   16.640   1.1310   16.950   1.6250   16.330   1.5740 0.6161000 2.263000 
1 1 1   18    7   36 o   32.630   0.6312   32.610   0.9414   32.650   0.8411 -0.3488000E-01 1.262000 
1 1 1   18    7   37 f   28.660   0.7338   29.700   1.1050   27.630   0.9658 2.073000 1.468000 
1 1 1   18    7   38 o   4.5310   1.5480   5.2680   2.4700   3.7930   1.8660 1.475000 3.096000 
1 1 1   18    7   39 o   42.010   0.5666   42.860   0.8869   41.160   0.7053 1.698000 1.133000 
1 1 1   18    7   40 o   37.990   0.6623   38.150   0.9776   37.840   0.8939 0.3111000 1.325000 
1 1 1   18    7   41 o   40.560   0.6250   39.780   0.9390   41.330   0.8250 -1.546000 1.250000 
1 1 1   18    7   42 o   35.840   0.5651   35.720   0.8196   35.970   0.7783 -0.2552000 1.130000 
1 1 1   18    7   43 o   27.570   0.7082   28.180   1.0070   26.950   0.9959 1.232000 1.416000 
1 1 1   18    7   44 o   13.610   1.4470   13.320   2.1730   13.900   1.9130 -0.5783000 2.895000 
1 1 1   18    7   45 o   21.360   0.9185   20.020   1.4210   22.710   1.1640 -2.689000 1.837000 
1 1 1   18    7   46 f   19.870   1.0200   19.840   1.5540   19.890   1.3230 -0.4935000E-01 2.041000 
1 1 1   18    7   47 o   32.080   0.6270   32.660   0.8755   31.500   0.8979 1.160000 1.254000 
1 1 1   18    7   48 o   22.230   0.9504   22.770   1.1990   21.680   1.4750 1.096000 1.901000 
1 1 1   18    7   49 o   20.500   0.8868   19.940   1.3060   21.060   1.2000 -1.122000 1.774000 
1 1 1   18    7   50 o   27.500   0.6955   26.040   1.0740   28.960   0.8835 -2.920000 1.391000 
1 1 1   18    7   51 o   27.210   0.6226   27.610   0.9408   26.820   0.8156 0.7933000 1.245000 
1 1 1   18    7   52 o   9.5020   1.5680   8.0410   2.4160   10.960   1.9980 -2.922000 3.135000 
1 1 1   18    7   53 o   39.640   0.5007   40.830   0.7491   38.460   0.6647 2.364000 1.001000 
1 1 1   18    7   54 o   15.470   0.9748   14.670   1.3790   16.270   1.3780 -1.603000 1.950000 
1 1 1   18    7   55 o   26.730   0.8137   33.010   0.9563   20.440   1.3170 12.57000 1.627000 
1 1 1   18    7   56 o   21.500   0.9597   21.700   1.5840   21.300   1.0840 0.4077000 1.919000 
1 1 1   18    7   57 o   6.0210   1.7980   6.1030   2.6610   5.9380   2.4180 0.1644000 3.596000 
1 1 1   18    7   58 o   5.4060   2.4160  ?   ?    5.4060   2.4160      ?      ? 
1 1 1   18    7   59 f   9.8400   1.7580   5.6280   2.6050   14.050   2.3600 -8.425000 3.515000 
1 1 1   18    7   60 o   8.5910   2.0210   9.2280   2.9640   7.9540   2.7490 1.274000 4.042000 
1 1 1   18    7   61 o   6.2780   1.7090   4.7180   2.2470   7.8380   2.5760 -3.120000 3.418000 
1 1 1   18    8    0 o   74.830   0.5764   74.830   0.5764   74.830   0.5764 0.000000 0.000000 
1 1 1   18    8    1 f   31.550   0.4608   32.580   0.6405   30.520   0.6627 2.067000 0.9217000 
1 1 1   18    8    2 o   79.800   0.4242   80.270   0.6018   79.330   0.5979 0.9377000 0.8483000 
1 1 1   18    8    3 o  201.800   0.9151  202.100   1.2960  201.500   1.2920 0.5206000 1.830000 
1 1 1   18    8    4 o  109.400   0.5284  108.000   0.7403  110.900   0.7543 -2.888000 1.057000 
1 1 1   18    8    5 o  213.800   0.9671  213.700   1.3680  213.800   1.3680 -0.1011000 1.934000 
1 1 1   18    8    6 o   16.650   0.8186   14.960   1.2640   18.340   1.0400 -3.373000 1.637000 
1 1 1   18    8    7 o  183.900   0.8375  183.900   1.1830  184.000   1.1850 -0.1224000 1.675000 
1 1 1   18    8    8 o   65.700   0.3972   66.640   0.5633   64.760   0.5602 1.876000 0.7944000 
1 1 1   18    8    9 o  100.300   0.4968  100.100   0.7022  100.600   0.7029 -0.5377000 0.9936000 
1 1 1   18    8   10 o   52.410   0.3905   51.740   0.5541   53.090   0.5505 -1.352000 0.7811000 
1 1 1   18    8   11 o  113.900   0.5450  113.600   0.7695  114.200   0.7720 -0.5889000 1.090000 
1 1 1   18    8   12 o  111.500   0.5359  111.600   0.7571  111.300   0.7587 0.2893000 1.072000 
1 1 1   18    8   13 o  209.700   0.9493  209.200   1.3400  210.200   1.3460 -1.014000 1.899000 
1 1 1   18    8   14 o  121.800   0.5778  122.200   0.8187  121.500   0.8156 0.6776000 1.156000 
1 1 1   18    8   15 f  136.200   0.6369  135.300   0.8947  137.200   0.9065 -1.912000 1.274000 
1 1 1   18    8   16 o  125.000   0.5615  124.300   0.8332  125.700   0.7530 -1.373000 1.123000 
1 1 1   18    8   17 o  238.300   1.0200  239.500   1.5270  237.100   1.3530 2.443000 2.040000 
1 1 1   18    8   18 o   90.740   0.5094   91.150   0.7682   90.330   0.6692 0.8151000 1.019000 
1 1 1   18    8   19 f  161.700   0.7441  161.100   1.0480  162.300   1.0560 -1.144000 1.488000 
1 1 1   18    8   20 o   75.740   0.4363   76.910   0.6178   74.570   0.6162 2.341000 0.8726000 
1 1 1   18    8   21 o  205.600   0.9323  206.600   1.3250  204.500   1.3120 2.095000 1.865000 
1 1 1   18    8   22 o  109.000   0.5315  109.000   0.7492  109.000   0.7542 -0.3426000E-01 1.063000 
1 1 1   18    8   23 o   40.530   0.4995   40.730   0.6994   40.330   0.7132 0.4032000 0.9989000 
1 1 1   18    8   24 o   50.460   0.4521   50.040   0.6307   50.880   0.6478 -0.8369000 0.9042000 
1 1 1   18    8   25 o   44.200   0.4580   43.300   0.6423   45.110   0.6530 -1.805000 0.9159000 
1 1 1   18    8   26 o   54.670   0.4722   55.130   0.7247   54.210   0.6056 0.9172000 0.9444000 
1 1 1   18    8   27 o   72.870   0.4737   72.580   0.7237   73.160   0.6114 -0.5881000 0.9473000 
1 1 1   18    8   28 o   88.150   0.5108   87.910   0.7752   88.390   0.6655 -0.4853000 1.022000 
1 1 1   18    8   29 o   62.160   0.4726   61.160   0.7260   63.160   0.6053 -2.001000 0.9452000 
1 1 1   18    8   30 o   51.240   0.4914   50.810   0.7525   51.670   0.6322 -0.8619000 0.9828000 
1 1 1   18    8   31 o   71.170   0.4456   71.020   0.6426   71.310   0.6175 -0.2880000 0.8911000 
1 1 1   18    8   32 o   36.510   0.6128   37.380   0.9380   35.640   0.7889 1.743000 1.226000 
1 1 1   18    8   33 o   40.660   0.6975   44.860   1.0540   36.470   0.9139 8.391000 1.395000 
1 1 1   18    8   34 o   50.230   0.4728   50.390   0.7016   50.070   0.6340 0.3240000 0.9456000 
1 1 1   18    8   35 o   16.980   1.1750   16.010   1.8410   17.960   1.4590 -1.949000 2.349000 
1 1 1   18    8   36 o   58.100   0.4500   57.480   0.6515   58.720   0.6211 -1.245000 0.9001000 
1 1 1   18    8   37 o   27.250   0.8303   27.850   1.2200   26.660   1.1270 1.186000 1.661000 
1 1 1   18    8   38 o   15.350   1.5230   13.070   2.6790   17.630   1.4480 -4.565000 3.045000 
1 1 1   18    8   39 o   93.990   0.5389   94.020   0.8233   93.970   0.6955 0.5704000E-01 1.078000 
1 1 1   18    8   40 o   18.470   1.5030   22.390   1.3680   14.560   2.6760 7.823000 3.006000 
1 1 1   18    8   41 o   39.640   0.5309   39.620   0.7654   39.660   0.7360 -0.3516000E-01 1.062000 
1 1 1   18    8   42 o   35.050   0.5869   34.820   0.8573   35.270   0.8017 -0.4436000 1.174000 
1 1 1   18    8   43 o   34.110   0.6085   34.120   0.8808   34.110   0.8398 0.5253000E-02 1.217000 
1 1 1   18    8   44 o   35.930   0.5835   36.320   0.8293   35.530   0.8212 0.7931000 1.167000 
1 1 1   18    8   45 o   53.200   0.4689   53.920   0.6801   52.480   0.6456 1.438000 0.9377000 
1 1 1   18    8   46 o   10.290   1.9050   12.640   2.4670   7.9350   2.9040 4.708000 3.810000 
1 1 1   18    8   47 f   30.190   0.6663   29.640   0.9651   30.740   0.9188 -1.100000 1.333000 
1 1 1   18    8   48 o   10.290   1.8150   9.1250   2.7120   11.460   2.4140 -2.337000 3.630000 
1 1 1   18    8   49 f   6.4900   1.7810   7.4780   2.6890   5.5020   2.3350 1.975000 3.561000 
1 1 1   18    8   50 o   20.380   0.8307   20.140   1.2510   20.620   1.0940 -0.4712000 1.661000 
1 1 1   18    8   51 o   34.940   0.5204   34.870   0.7862   35.020   0.6821 -0.1500000 1.041000 
1 1 1   18    8   52 o   6.1780   1.7320   7.0950   2.5880   5.2620   2.3020 1.833000 3.464000 
1 1 1   18    8   53 o   19.550   0.9520   19.920   1.3740   19.190   1.3180 0.7334000 1.904000 
1 1 1   18    8   54 o   6.4030   1.7020   5.7050   2.3250   7.1010   2.4870 -1.396000 3.404000 
1 1 1   18    8   55 o   24.400   0.7569   23.750   1.0400   25.050   1.1000 -1.291000 1.514000 
1 1 1   18    8   56 o   9.8800   1.8000   8.4590   3.0470   11.300   1.9190 -2.843000 3.600000 
1 1 1   18    8   57 o   12.190   1.5510   12.740   2.5300   11.640   1.7940 1.097000 3.102000 
1 1 1   18    8   58 o   6.0660   1.7880   7.1530   2.8260   4.9780   2.1920 2.176000 3.576000 
1 1 1   18    8   59 o   8.6460   2.1480   9.0420   3.1260   8.2500   2.9490 0.7914000 4.297000 
1 1 1   18    8   60 o   6.9000   1.9350   8.1230   2.9550   5.6770   2.5000 2.445000 3.871000 
1 1 1   18    8   61 o   6.6000   1.8570   5.8140   2.5730   7.3860   2.6770 -1.572000 3.713000 
1 1 1   18    9    0 o   44.730   0.5382   44.730   0.5382   44.730   0.5382 0.000000 0.000000 
1 1 1   18    9    1 o   34.510   0.4351   33.750   0.6020   35.260   0.6283 -1.514000 0.8702000 
1 1 1   18    9    2 o   33.960   0.5042   33.030   0.7971   34.890   0.6176 -1.863000 1.008000 
1 1 1   18    9    3 o  124.300   0.5884  123.700   0.8278  124.900   0.8366 -1.251000 1.177000 
1 1 1   18    9    4 o   97.530   0.4849   98.070   0.6908   97.000   0.6807 1.071000 0.9698000 
1 1 1   18    9    5 o  174.700   0.7986  175.300   1.1330  174.100   1.1260 1.165000 1.597000 
1 1 1   18    9    6 o  195.400   0.8882  195.100   1.2540  195.800   1.2580 -0.7134000 1.776000 
1 1 1   18    9    7 o  147.700   0.6844  148.100   0.9698  147.300   0.9659 0.8069000 1.369000 
1 1 1   18    9    8 o   25.930   0.5731   24.880   0.8054   26.990   0.8156 -2.108000 1.146000 
1 1 1   18    9    9 o  174.700   0.7982  174.400   1.1270  174.900   1.1300 -0.4506000 1.596000 
1 1 1   18    9   10 o   69.390   0.3863   69.010   0.5760   69.760   0.5148 -0.7468000 0.7725000 
1 1 1   18    9   11 f  142.300   0.6271  142.600   0.9351  142.000   0.8358 0.5287000 1.254000 
1 1 1   18    9   12 o   40.550   0.4328   40.250   0.6186   40.850   0.6055 -0.6026000 0.8656000 
1 1 1   18    9   13 o  121.400   0.5774  121.700   0.8162  121.100   0.8170 0.6376000 1.155000 
1 1 1   18    9   14 o  180.300   0.8230  179.700   1.1590  180.900   1.1690 -1.200000 1.646000 
1 1 1   18    9   15 o  122.600   0.5832  121.600   0.8176  123.600   0.8318 -1.998000 1.166000 
1 1 1   18    9   16 o  180.800   0.8249  179.500   1.1590  182.100   1.1740 -2.540000 1.650000 
1 1 1   18    9   17 o   96.190   0.4855   96.450   0.6871   95.930   0.6860 0.5175000 0.9709000 
1 1 1   18    9   18 o   50.270   0.4303   49.680   0.6110   50.860   0.6061 -1.183000 0.8607000 
1 1 1   18    9   19 o   66.560   0.4651   65.660   0.7043   67.460   0.6076 -1.804000 0.9302000 
1 1 1   18    9   20 o   69.450   0.4922   69.750   0.7041   69.150   0.6880 0.5937000 0.9844000 
1 1 1   18    9   21 o   85.650   0.4958   85.980   0.7513   85.330   0.6471 0.6501000 0.9915000 
1 1 1   18    9   22 o  137.700   0.6983  138.000   1.0580  137.300   0.9120 0.6884000 1.397000 
1 1 1   18    9   23 o   89.660   0.5151   90.040   0.7859   89.280   0.6661 0.7626000 1.030000 
1 1 1   18    9   24 o   44.230   0.6250   44.950   0.9696   43.510   0.7889 1.434000 1.250000 
1 1 1   18    9   25 o   66.660   0.4603   65.960   0.6977   67.360   0.6005 -1.403000 0.9205000 
1 1 1   18    9   26 o   28.980   0.6796   28.540   1.0030   29.410   0.9173 -0.8756000 1.359000 
1 1 1   18    9   27 o  129.900   0.6164  129.200   0.8708  130.500   0.8726 -1.315000 1.233000 
1 1 1   18    9   28 o  115.700   0.5642  115.500   0.7998  115.900   0.7961 -0.3816000 1.128000 
1 1 1   18    9   29 o   83.120   0.4631   82.500   0.6588   83.750   0.6511 -1.253000 0.9263000 
1 1 1   18    9   30 o   63.320   0.4398   63.200   0.6301   63.430   0.6138 -0.2319000 0.8796000 
1 1 1   18    9   31 o   68.430   0.4451   67.910   0.6409   68.950   0.6178 -1.038000 0.8902000 
1 1 1   18    9   32 o   41.730   0.5343   42.030   0.7820   41.430   0.7283 0.5994000 1.069000 
1 1 1   18    9   33 o   32.160   0.8355   32.100   1.3500   32.230   0.9845 -0.1327000 1.671000 
1 1 1   18    9   34 o   31.670   0.6236   31.760   0.9246   31.580   0.8371 0.1822000 1.247000 
1 1 1   18    9   35 o   17.520   1.2080   20.750   1.6000   14.280   1.8120 6.472000 2.417000 
1 1 1   18    9   36 o   43.230   0.5524   43.370   0.8609   43.090   0.6923 0.2802000 1.105000 
1 1 1   18    9   37 o   62.580   0.5828   64.580   0.9218   60.580   0.7135 4.007000 1.166000 
1 1 1   18    9   38 o   38.190   0.6063   39.130   0.9383   37.250   0.7682 1.879000 1.213000 
1 1 1   18    9   39 o   96.750   0.5058   96.530   0.7191   96.970   0.7116 -0.4419000 1.012000 
1 1 1   18    9   40 o   45.410   0.6577   51.300   0.8209   39.520   1.0280 11.77000 1.315000 
1 1 1   18    9   41 o   11.360   1.7060   9.4750   2.7420   13.240   2.0290 -3.763000 3.411000 
1 1 1   18    9   42 o   14.470   1.3530   15.850   1.7540   13.100   2.0600 2.746000 2.705000 
1 1 1   18    9   43 o   36.350   0.5827   36.280   0.8529   36.420   0.7940 -0.1453000 1.165000 
1 1 1   18    9   44 o   31.470   0.6586   30.720   0.9724   32.230   0.8886 -1.510000 1.317000 
1 1 1   18    9   45 o   22.030   0.9198   21.930   1.3490   22.140   1.2500 -0.2102000 1.840000 
1 1 1   18    9   46 o   27.310   0.8002   27.250   1.2250   27.360   1.0300 -0.1056000 1.600000 
1 1 1   18    9   47 o   58.060   0.4701   58.460   0.7490   57.650   0.5682 0.8107000 0.9401000 
1 1 1   18    9   48 o   31.300   0.6204   30.270   0.9403   32.320   0.8096 -2.046000 1.241000 
1 1 1   18    9   49 o   13.670   1.4260   15.750   1.9440   11.590   2.0860 4.158000 2.851000 
1 1 1   18    9   50 o   14.180   1.3280   12.310   2.1160   16.050   1.6050 -3.739000 2.656000 
1 1 1   18    9   51 o   12.990   1.4030   13.820   1.9000   12.160   2.0650 1.659000 2.806000 
1 1 1   18    9   52 o   28.250   0.6366   28.870   0.8973   27.630   0.9032 1.244000 1.273000 
1 1 1   18    9   53 o   26.690   0.6413   27.180   0.9055   26.200   0.9083 0.9886000 1.283000 
1 1 1   18    9   54 o   4.5810   1.5000   4.6210   2.1550   4.5400   2.0870 0.8118000E-01 3.000000 
1 1 1   18    9   55 o   21.430   0.9658   23.960   1.1000   18.900   1.5880 5.067000 1.932000 
1 1 1   18    9   56 o   7.4360   1.6470   6.6730   2.2320   8.1990   2.4230 -1.526000 3.294000 
1 1 1   18    9   57 o   17.350   0.9087   18.230   1.3450   16.480   1.2230 1.747000 1.817000 
1 1 1   18    9   58 o   10.120   1.7310   10.920   2.8370   9.3300   1.9840 1.588000 3.462000 
1 1 1   18    9   59 o   11.240   1.7460   12.630   2.6910   9.8510   2.2270 2.782000 3.493000 
1 1 1   18    9   60 o   9.1440   2.0410   8.2910   2.9790   9.9980   2.7910 -1.707000 4.082000 
1 1 1   18    9   61 o   6.2880   1.7290   4.2010   2.0670   8.3750   2.7730 -4.174000 3.458000 
1 1 1   18   10    0 o   9.3680   1.9600   9.3680   1.9600   9.3680   1.9600 0.000000 0.000000 
1 1 1   18   10    1 o   79.670   0.4223   78.870   0.5936   80.480   0.6008 -1.609000 0.8446000 
1 1 1   18   10    2 o   35.500   0.4448   35.900   0.5903   35.090   0.6655 0.8070000 0.8896000 
1 1 1   18   10    3 o   72.220   0.4084   71.740   0.5721   72.690   0.5829 -0.9480000 0.8168000 
1 1 1   18   10    4 o  125.900   0.5957  125.700   0.8405  126.100   0.8443 -0.3461000 1.191000 
1 1 1   18   10    5 o  143.900   0.6691  144.000   0.9459  143.800   0.9467 0.2100000 1.338000 
1 1 1   18   10    6 o  117.600   0.5623  118.100   0.7958  117.100   0.7946 0.9429000 1.125000 
1 1 1   18   10    7 o   81.090   0.4341   80.300   0.6072   81.880   0.6205 -1.572000 0.8681000 
1 1 1   18   10    8 o   98.170   0.4916   98.440   0.6947   97.910   0.6957 0.5333000 0.9832000 
1 1 1   18   10    9 o   24.990   0.6890   24.760   1.0880   25.210   0.8460 -0.4533000 1.378000 
1 1 1   18   10   10 o   70.670   0.4424   70.960   0.6705   70.370   0.5772 0.5986000 0.8847000 
1 1 1   18   10   11 o   61.740   0.4371   62.480   0.6675   61.010   0.5645 1.474000 0.8742000 
1 1 1   18   10   12 o  109.300   0.5739  108.900   0.8653  109.700   0.7543 -0.8725000 1.148000 
1 1 1   18   10   13 o   72.480   0.4528   72.120   0.6865   72.830   0.5907 -0.7111000 0.9057000 
1 1 1   18   10   14 o  112.400   0.6282  111.700   0.8849  113.000   0.8920 -1.331000 1.256000 
1 1 1   18   10   15 f   80.460   0.4758   78.630   0.7085   82.290   0.6354 -3.659000 0.9517000 
1 1 1   18   10   16 o  126.800   0.6493  127.000   0.9847  126.700   0.8468 0.2201000 1.299000 
1 1 1   18   10   17 o  127.800   0.6056  127.700   0.8556  127.800   0.8573 -0.1462000 1.211000 
1 1 1   18   10   18 o   80.730   0.4524   81.640   0.6469   79.820   0.6327 1.814000 0.9048000 
1 1 1   18   10   19 o  137.800   0.6476  137.500   0.9159  138.100   0.9159 -0.5978000 1.295000 
1 1 1   18   10   20 o  130.000   0.6174  130.600   0.8790  129.400   0.8672 1.178000 1.235000 
1 1 1   18   10   21 o   18.170   1.2030   19.090   1.6850   17.260   1.7160 1.834000 2.405000 
1 1 1   18   10   22 o  131.400   0.6214  131.700   0.8818  131.000   0.8758 0.6184000 1.243000 
1 1 1   18   10   23 o  102.500   0.5174  103.800   0.7423  101.300   0.7211 2.472000 1.035000 
1 1 1   18   10   24 o   64.640   0.4309   64.460   0.6145   64.810   0.6041 -0.3502000 0.8617000 
1 1 1   18   10   25 o   47.260   0.5229   47.140   0.8199   47.390   0.6491 -0.2511000 1.046000 
1 1 1   18   10   26 o   52.810   0.4850   52.990   0.7474   52.630   0.6182 0.3620000 0.9699000 
1 1 1   18   10   27 o   80.290   0.4565   80.710   0.6552   79.880   0.6358 0.8357000 0.9130000 
1 1 1   18   10   28 f   48.280   0.4643   48.670   0.6682   47.890   0.6448 0.7763000 0.9286000 
1 1 1   18   10   29 o   78.930   0.4576   78.850   0.6564   79.020   0.6379 -0.1677000 0.9153000 
1 1 1   18   10   30 o   25.260   0.7716   25.250   1.1140   25.280   1.0680 -0.3135000E-01 1.543000 
1 1 1   18   10   31 o   52.830   0.4591   53.190   0.6673   52.470   0.6307 0.7143000 0.9182000 
1 1 1   18   10   32 o   56.670   0.5972   54.420   0.7991   58.930   0.8876 -4.512000 1.194000 
1 1 1   18   10   33 o   75.400   0.5280   76.840   0.7558   73.960   0.7374 2.881000 1.056000 
1 1 1   18   10   34 o   46.270   0.5355   45.060   0.8386   47.480   0.6664 -2.421000 1.071000 
1 1 1   18   10   35 o  105.300   0.5779  105.600   0.8799  105.000   0.7495 0.6219000 1.156000 
1 1 1   18   10   36 o   63.340   0.5224   62.520   0.7629   64.160   0.7138 -1.643000 1.045000 
1 1 1   18   10   37 o   58.350   0.4506   58.180   0.6405   58.520   0.6339 -0.3491000 0.9011000 
1 1 1   18   10   38 o   63.260   0.4450   62.630   0.6335   63.890   0.6251 -1.251000 0.8900000 
1 1 1   18   10   39 o   40.430   0.5828   40.130   0.7773   40.720   0.8686 -0.5877000 1.166000 
1 1 1   18   10   40 o   46.130   0.6398   47.660   0.7970   44.610   1.0010 3.042000 1.280000 
1 1 1   18   10   41 o   32.750   0.6298   32.160   0.9140   33.340   0.8668 -1.182000 1.260000 
1 1 1   18   10   42 o   47.990   0.4892   46.870   0.7055   49.120   0.6777 -2.246000 0.9783000 
1 1 1   18   10   43 o   27.750   0.7448   26.780   1.0970   28.710   1.0080 -1.924000 1.490000 
1 1 1   18   10   44 o   44.430   0.5201   44.420   0.7460   44.430   0.7248 -0.1466000E-01 1.040000 
1 1 1   18   10   45 o   36.080   0.5828   35.420   0.8692   36.740   0.7766 -1.313000 1.166000 
1 1 1   18   10   46 o   37.040   0.5830   36.060   0.8707   38.010   0.7754 -1.951000 1.166000 
1 1 1   18   10   47 o   39.850   0.5399   40.030   0.7766   39.680   0.7502 0.3417000 1.080000 
1 1 1   18   10   48 o   23.190   0.7897   23.180   1.1780   23.200   1.0520 -0.2514000E-01 1.579000 
1 1 1   18   10   49 o   12.270   1.7020   8.7270   2.7790   15.820   1.9650 -7.092000 3.404000 
1 1 1   18   10   50 o   12.230   1.5770   10.740   2.4880   13.710   1.9400 -2.972000 3.155000 
1 1 1   18   10   51 o   9.1060   1.8300   8.5460   2.6200   9.6670   2.5570 -1.120000 3.661000 
1 1 1   18   10   52 o   18.600   1.0530   17.740   1.4450   19.450   1.5310 -1.709000 2.105000 
1 1 1   18   10   53 o   15.300   1.1410   14.190   1.6690   16.410   1.5550 -2.218000 2.281000 
1 1 1   18   10   55 o   23.870   0.8512   22.670   1.2470   25.080   1.1590 -2.416000 1.702000 
1 1 1   18   10   56 o   23.250   0.6513   23.190   0.8487   23.320   0.9881 -0.1289000 1.303000 
1 1 1   18   10   57 o   19.090   0.7938   17.120   0.9154   21.060   1.2970 -3.945000 1.588000 
1 1 1   18   10   58 o   5.7050   1.6990   5.5730   2.5390   5.8360   2.2570 -0.2627000 3.397000 
1 1 1   18   10   59 o   12.090   1.7000   14.220   2.4420   9.9660   2.3650 4.254000 3.399000 
1 1 1   18   10   60 o   9.7040   1.7710   10.730   2.8740   8.6790   2.0720 2.051000 3.543000 
1 1 1   18   10   61 o   15.720   1.4060   16.890   1.9320   14.540   2.0430 2.350000 2.812000 
1 1 1   18   11    0 o   68.220   0.5662   68.220   0.5662   68.220   0.5662 0.000000 0.000000 
1 1 1   18   11    1 o   50.730   0.4042   49.730   0.5582   51.720   0.5847 -1.986000 0.8083000 
1 1 1   18   11    2 o   58.030   0.3966   58.410   0.5699   57.660   0.5518 0.7505000 0.7933000 
1 1 1   18   11    3 o  171.200   0.7853  171.900   1.1140  170.600   1.1070 1.328000 1.571000 
1 1 1   18   11    4 o  150.900   0.6992  150.500   0.9857  151.300   0.9919 -0.7890000 1.398000 
1 1 1   18   11    5 o  332.300   1.4900  332.500   2.1090  332.100   2.1060 0.3688000 2.981000 
1 1 1   18   11    6 o   60.830   0.4044   59.220   0.5698   62.450   0.5741 -3.232000 0.8089000 
1 1 1   18   11    7 o  222.300   1.0070  221.600   1.4200  223.000   1.4270 -1.383000 2.013000 
1 1 1   18   11    8 o  111.000   0.5415  110.600   0.7650  111.400   0.7666 -0.7758000 1.083000 
1 1 1   18   11    9 o   99.790   0.4998   99.430   0.7037  100.100   0.7098 -0.7189000 0.9995000 
1 1 1   18   11   10 o   89.840   0.4690   89.910   0.6638   89.780   0.6627 0.1242000 0.9380000 
1 1 1   18   11   11 o   70.710   0.4168   70.600   0.5939   70.810   0.5850 -0.2079000 0.8336000 
1 1 1   18   11   12 o   40.810   0.4517   40.010   0.6647   41.610   0.6118 -1.600000 0.9034000 
1 1 1   18   11   13 o  114.700   0.5544  114.700   0.7860  114.700   0.7820 0.5628000E-01 1.109000 
1 1 1   18   11   14 o   77.610   0.4723   77.160   0.7154   78.050   0.6169 -0.8911000 0.9446000 
1 1 1   18   11   15 o  119.700   0.6213  120.400   0.9444  118.900   0.8075 1.564000 1.243000 
1 1 1   18   11   16 o   59.240   0.4259   58.860   0.6115   59.620   0.5929 -0.7628000 0.8517000 
1 1 1   18   11   17 o   89.060   0.4760   87.780   0.6724   90.330   0.6740 -2.548000 0.9520000 
1 1 1   18   11   18 o  113.700   0.5548  115.300   0.7950  112.000   0.7742 3.297000 1.110000 
1 1 1   18   11   19 o   75.360   0.4489   75.290   0.6404   75.420   0.6293 -0.1287000 0.8979000 
1 1 1   18   11   20 o   62.400   0.4393   62.160   0.6369   62.630   0.6053 -0.4682000 0.8786000 
1 1 1   18   11   21 o   48.720   0.5413   49.040   0.7972   48.390   0.7326 0.6493000 1.083000 
1 1 1   18   11   22 o   82.290   0.4616   82.160   0.6618   82.410   0.6438 -0.2552000 0.9233000 
1 1 1   18   11   23 o   28.130   0.6984   29.510   1.0130   26.760   0.9612 2.751000 1.397000 
1 1 1   18   11   24 o   65.750   0.5739   63.870   0.9019   67.640   0.7099 -3.771000 1.148000 
1 1 1   18   11   25 o   22.110   0.8523   22.870   1.2250   21.360   1.1860 1.509000 1.705000 
1 1 1   18   11   26 o   16.290   1.1540   15.900   1.7370   16.680   1.5180 -0.7846000 2.307000 
1 1 1   18   11   27 o   52.690   0.4489   51.990   0.6558   53.400   0.6132 -1.404000 0.8979000 
1 1 1   18   11   28 o   17.150   1.1530   15.380   1.8570   18.920   1.3680 -3.543000 2.306000 
1 1 1   18   11   29 o   80.870   0.4583   81.150   0.6553   80.590   0.6409 0.5597000 0.9166000 
1 1 1   18   11   30 o   9.0340   1.9050   9.2330   2.7010   8.8360   2.6870 0.3976000 3.810000 
1 1 1   18   11   31 o   41.280   0.5637   40.970   0.7591   41.580   0.8335 -0.6058000 1.127000 
1 1 1   18   11   32 o   28.790   0.7982   30.010   1.0930   27.580   1.1640 2.436000 1.596000 
1 1 1   18   11   33 o   85.760   0.5132   85.400   0.7774   86.110   0.6701 -0.7104000 1.026000 
1 1 1   18   11   34 o   51.440   0.4700   51.200   0.6638   51.690   0.6655 -0.4924000 0.9399000 
1 1 1   18   11   35 o   44.160   0.5016   44.450   0.7038   43.860   0.7148 0.5996000 1.003000 
1 1 1   18   11   36 o   35.840   0.5757   35.870   0.8187   35.820   0.8095 0.4811000E-01 1.151000 
1 1 1   18   11   37 o   28.050   0.6960   27.330   1.0120   28.770   0.9556 -1.444000 1.392000 
1 1 1   18   11   38 o   66.560   0.4568   66.420   0.6502   66.690   0.6418 -0.2666000 0.9136000 
1 1 1   18   11   39 o   28.810   0.7659   29.490   0.9798   28.120   1.1770 1.378000 1.532000 
1 1 1   18   11   40 o   33.100   0.7817   33.520   1.2010   32.690   1.0010 0.8255000 1.563000 
1 1 1   18   11   41 o   54.340   0.5065   55.530   0.7647   53.160   0.6645 2.377000 1.013000 
1 1 1   18   11   42 o   54.170   0.4726   54.340   0.6659   54.000   0.6709 0.3379000 0.9453000 
1 1 1   18   11   43 o   17.470   1.1590   19.980   1.4350   14.960   1.8190 5.019000 2.317000 
1 1 1   18   11   44 o   42.680   0.5139   42.340   0.7759   43.020   0.6740 -0.6850000 1.028000 
1 1 1   18   11   45 o   27.930   0.7076   27.790   1.0660   28.070   0.9313 -0.2883000 1.415000 
1 1 1   18   11   46 o   24.870   0.8041   23.900   1.2570   25.850   1.0030 -1.953000 1.608000 
1 1 1   18   11   47 o   39.920   0.5908   41.610   0.8759   38.220   0.7932 3.391000 1.182000 
1 1 1   18   11   48 o   5.1240   1.6390   5.8170   2.5080   4.4300   2.1120 1.386000 3.278000 
1 1 1   18   11   49 o   26.760   0.9665   26.830   1.2710   26.680   1.4560 0.1450000 1.933000 
1 1 1   18   11   50 o   28.950   0.6705   29.600   0.9407   28.300   0.9557 1.301000 1.341000 
1 1 1   18   11   51 o   12.820   1.4810   12.360   2.1870   13.270   1.9980 -0.9095000 2.962000 
1 1 1   18   11   52 o   17.690   1.1270   17.670   1.7220   17.720   1.4550 -0.5438000E-01 2.255000 
1 1 1   18   11   53 o   23.530   0.7995   22.880   1.1300   24.180   1.1310 -1.298000 1.599000 
1 1 1   18   11   54 o   14.020   1.5870   19.020   1.2970   9.0120   2.8970 10.01000 3.174000 
1 1 1   18   11   55 o   5.4640   1.7050   5.1590   2.2870   5.7700   2.5290 -0.6116000 3.410000 
1 1 1   18   11   56 o   25.520   0.6376   25.860   0.8870   25.190   0.9162 0.6680000 1.275000 
1 1 1   18   11   57 o   9.4850   1.5750   9.8380   2.1170   9.1320   2.3330 0.7059000 3.150000 
1 1 1   18   11   58 o   13.720   1.2510   13.140   2.0280   14.300   1.4660 -1.160000 2.502000 
1 1 1   18   11   59 o   9.7010   1.5910   10.110   2.4920   9.2890   1.9790 0.8245000 3.182000 
1 1 1   18   11   60 o   10.770   1.6080   7.6820   2.9140   13.860   1.3600 -6.180000 3.216000 
1 1 1   18   12    0 o   61.730   0.5585   61.730   0.5585   61.730   0.5585 0.000000 0.000000 
1 1 1   18   12    1 o   82.950   0.4471   82.300   0.6234   83.610   0.6409 -1.313000 0.8941000 
1 1 1   18   12    2 o  153.100   0.7666  153.600   1.1620  152.600   0.9996 1.003000 1.533000 
1 1 1   18   12    3 o  127.200   0.6043  127.500   0.8570  126.800   0.8522 0.7337000 1.209000 
1 1 1   18   12    4 f  171.200   0.7856  171.500   1.1130  170.800   1.1100 0.7738000 1.571000 
1 1 1   18   12    5 o  121.300   0.6256  121.400   0.8198  121.300   0.9453 0.9013000E-01 1.251000 
1 1 1   18   12    6 o   70.180   0.4170   69.700   0.5881   70.660   0.5914 -0.9583000 0.8341000 
1 1 1   18   12    7 o   58.580   0.4458   60.900   0.5798   56.260   0.6774 4.641000 0.8917000 
1 1 1   18   12    8 o  193.600   0.8823  192.000   1.2390  195.100   1.2570 -3.072000 1.765000 
1 1 1   18   12    9 o  191.800   1.0100  191.100   1.4230  192.500   1.4320 -1.445000 2.019000 
1 1 1   18   12   10 o  183.900   0.8405  184.800   1.1950  182.900   1.1820 1.893000 1.681000 
1 1 1   18   12   11 o   56.340   0.4172   55.710   0.6079   56.960   0.5717 -1.255000 0.8345000 
1 1 1   18   12   12 o   66.370   0.4261   66.760   0.6133   65.990   0.5918 0.7741000 0.8523000 
1 1 1   18   12   13 o  166.600   0.7673  167.300   1.0900  166.000   1.0800 1.325000 1.535000 
1 1 1   18   12   14 o   72.640   0.4677   72.750   0.7120   72.530   0.6067 0.2281000 0.9354000 
1 1 1   18   12   15 o   30.800   0.6163   31.770   0.8515   29.830   0.8912 1.938000 1.233000 
1 1 1   18   12   16 o   80.550   0.4538   80.860   0.6523   80.250   0.6310 0.6099000 0.9075000 
1 1 1   18   12   17 o  122.100   0.6364  123.300   0.9713  121.000   0.8227 2.280000 1.273000 
1 1 1   18   12   18 o   35.080   0.5883   35.740   0.8461   34.420   0.8176 1.314000 1.177000 
1 1 1   18   12   19 o   13.800   1.4970   12.060   2.4280   15.540   1.7540 -3.478000 2.995000 
1 1 1   18   12   20 o   48.830   0.5672   49.720   0.8009   47.930   0.8034 1.799000 1.134000 
1 1 1   18   12   21 o  133.600   0.6325  135.000   0.9041  132.200   0.8847 2.846000 1.265000 
1 1 1   18   12   22 o   81.610   0.4632   82.650   0.6632   80.580   0.6468 2.078000 0.9264000 
1 1 1   18   12   23 o   47.550   0.5132   46.400   0.8018   48.710   0.6409 -2.313000 1.026000 
1 1 1   18   12   24 o   55.570   0.4415   55.550   0.6355   55.590   0.6130 -0.4276000E-01 0.8830000 
1 1 1   18   12   25 o   91.900   0.4851   92.610   0.6946   91.190   0.6775 1.418000 0.9703000 
1 1 1   18   12   26 o   33.250   0.5966   34.990   0.8354   31.510   0.8520 3.478000 1.193000 
1 1 1   18   12   27 o   52.190   0.4525   52.810   0.6523   51.570   0.6273 1.237000 0.9050000 
1 1 1   18   12   28 o   38.400   0.5489   38.740   0.7754   38.070   0.7770 0.6795000 1.098000 
1 1 1   18   12   29 o  165.200   0.8247  165.800   1.2510  164.500   1.0760 1.246000 1.649000 
1 1 1   18   12   30 o   36.460   0.6040   35.850   0.9147   37.070   0.7892 -1.221000 1.208000 
1 1 1   18   12   31 o   56.900   0.5964   51.790   0.9549   62.000   0.7147 -10.21000 1.193000 
1 1 1   18   12   32 o   26.650   0.7967   26.320   1.0180   26.980   1.2260 -0.6550000 1.593000 
1 1 1   18   12   33 o   48.600   0.4721   48.500   0.6627   48.700   0.6725 -0.2004000 0.9442000 
1 1 1   18   12   34 o   53.030   0.4513   52.980   0.6355   53.080   0.6410 -0.1024000 0.9026000 
1 1 1   18   12   35 o   15.340   1.2440   15.770   1.7130   14.910   1.8040 0.8568000 2.487000 
1 1 1   18   12   36 o   27.930   0.8350   27.090   1.1720   28.780   1.1900 -1.693000 1.670000 
1 1 1   18   12   37 f   83.890   0.4759   83.970   0.6735   83.800   0.6725 0.1736000 0.9518000 
1 1 1   18   12   38 o   56.070   0.4681   55.950   0.6645   56.180   0.6595 -0.2248000 0.9362000 
1 1 1   18   12   39 o   20.250   1.4020   24.390   1.3600   16.110   2.4510 8.278000 2.803000 
1 1 1   18   12   40 o   21.830   0.9185   21.660   1.2860   22.000   1.3120 -0.3413000 1.837000 
1 1 1   18   12   41 o   55.220   0.4468   55.310   0.6722   55.120   0.5887 0.1879000 0.8936000 
1 1 1   18   12   42 o   31.860   0.6320   32.090   0.9392   31.640   0.8458 0.4476000 1.264000 
1 1 1   18   12   43 o   11.170   1.8740   9.9310   3.0760   12.410   2.1440 -2.477000 3.749000 
1 1 1   18   12   44 o   9.3640   1.9920   8.4310   2.8950   10.300   2.7380 -1.867000 3.985000 
1 1 1   18   12   45 o   35.480   0.6257   36.680   0.8763   34.280   0.8933 2.400000 1.251000 
1 1 1   18   12   46 o   28.530   0.7473   27.980   1.0900   29.070   1.0230 -1.090000 1.495000 
1 1 1   18   12   47 o   41.710   0.5469   41.760   0.7745   41.660   0.7724 0.9778000E-01 1.094000 
1 1 1   18   12   48 f   4.0930   1.4160   4.0920   2.0050   4.0940   2.0000 -0.1373000E-02 2.832000 
1 1 1   18   12   49 o   23.380   1.0320   20.830   1.3600   25.930   1.5540 -5.102000 2.065000 
1 1 1   18   12   50 o   35.540   0.5757   34.960   0.8352   36.110   0.7926 -1.147000 1.151000 
1 1 1   18   12   51 o   6.3700   1.7110   4.4870   2.1370   8.2520   2.6730 -3.766000 3.422000 
1 1 1   18   12   52 o   21.640   0.9467   22.890   1.3740   20.380   1.3020 2.509000 1.893000 
1 1 1   18   12   53 o   8.0780   1.8990   7.4480   2.7020   8.7080   2.6700 -1.260000 3.799000 
1 1 1   18   12   54 o   12.660   1.8420   17.540   1.8270   7.7880   3.2000 9.748000 3.685000 
1 1 1   18   12   55 o   5.7040   1.7110   6.1830   2.4990   5.2240   2.3390 0.9591000 3.423000 
1 1 1   18   12   56 o   17.990   0.9049   18.610   1.2270   17.360   1.3300 1.252000 1.810000 
1 1 1   18   12   57 o   11.070   1.4740   11.210   2.0070   10.930   2.1610 0.2805000 2.949000 
1 1 1   18   12   58 o   6.9800   1.6410   5.4720   2.2510   8.4880   2.3870 -3.016000 3.281000 
1 1 1   18   12   59 o   8.8280   1.6980   9.2460   2.5530   8.4100   2.2400 0.8361000 3.396000 
1 1 1   18   12   60 o   13.730   1.5340   15.890   1.5170   11.570   2.6670 4.316000 3.069000 
1 1 1   18   13    0 o   85.120   0.7471   85.120   0.7471   85.120   0.7471 0.000000 0.000000 
1 1 1   18   13    1 o  181.600   0.8974  181.000   1.1700  182.300   1.3610 -1.290000 1.795000 
1 1 1   18   13    2 o  123.400   0.7165  126.200   0.8472  120.700   1.1560 5.480000 1.433000 
1 1 1   18   13    3 o  135.900   0.6895  136.700   0.9076  135.100   1.0380 1.593000 1.379000 
1 1 1   18   13    4 o  121.700   0.6299  123.000   0.8331  120.500   0.9451 2.446000 1.260000 
1 1 1   18   13    5 o  138.400   0.7029  138.600   0.9214  138.300   1.0620 0.2943000 1.406000 
1 1 1   18   13    6 o   54.690   0.4649   54.490   0.6216   54.880   0.6913 -0.3894000 0.9297000 
1 1 1   18   13    7 o  158.000   0.7895  157.900   1.0340  158.100   1.1930 -0.1492000 1.579000 
1 1 1   18   13    8 o   85.410   0.4610   85.680   0.6521   85.150   0.6519 0.5291000 0.9221000 
1 1 1   18   13    9 o  145.700   0.6806  146.100   0.9643  145.300   0.9606 0.8087000 1.361000 
1 1 1   18   13   10 o  183.500   0.9068  183.900   1.1920  183.100   1.3670 0.8342000 1.814000 
1 1 1   18   13   11 o  101.300   0.5549  101.000   0.7295  101.600   0.8362 -0.5509000 1.110000 
1 1 1   18   13   12 o  134.400   0.7324  132.600   1.0240  136.200   1.0480 -3.586000 1.465000 
1 1 1   18   13   13 o  165.900   0.8838  166.100   1.2510  165.800   1.2480 0.3091000 1.768000 
1 1 1   18   13   14 o   12.410   1.4270   12.600   1.9870   12.230   2.0480 0.3677000 2.853000 
1 1 1   18   13   15 o  101.600   0.5573  101.500   0.7324  101.700   0.8401 -0.1924000 1.115000 
1 1 1   18   13   16 o   60.360   0.4537   59.830   0.6545   60.880   0.6285 -1.051000 0.9074000 
1 1 1   18   13   17 o   59.290   0.4545   60.210   0.6480   58.370   0.6375 1.846000 0.9090000 
1 1 1   18   13   18 o   52.580   0.4687   52.580   0.6707   52.580   0.6548 0.1221000E-03 0.9373000 
1 1 1   18   13   19 o  188.000   0.8593  189.200   1.2230  186.800   1.2080 2.362000 1.719000 
1 1 1   18   13   20 o   80.970   0.4613   81.080   0.6617   80.850   0.6428 0.2241000 0.9225000 
1 1 1   18   13   21 o   90.000   0.5220   91.530   0.6942   88.460   0.7798 3.070000 1.044000 
1 1 1   18   13   22 o   93.540   0.5303   93.190   0.8029   93.900   0.6930 -0.7079000 1.061000 
1 1 1   18   13   23 o   49.000   0.4695   49.420   0.6810   48.580   0.6465 0.8377000 0.9390000 
1 1 1   18   13   24 o   68.210   0.4472   68.320   0.6385   68.090   0.6263 0.2296000 0.8944000 
1 1 1   18   13   25 o  101.100   0.5530   99.720   0.7213  102.500   0.8385 -2.773000 1.106000 
1 1 1   18   13   26 o   33.020   0.6157   32.590   0.9002   33.450   0.8402 -0.8605000 1.231000 
1 1 1   18   13   27 o   62.320   0.4786   62.230   0.7321   62.410   0.6167 -0.1776000 0.9573000 
1 1 1   18   13   28 o   78.520   0.4865   78.570   0.7371   78.480   0.6352 0.8839000E-01 0.9730000 
1 1 1   18   13   29 o   69.600   0.4786   69.700   0.7295   69.500   0.6196 0.1993000 0.9571000 
1 1 1   18   13   30 o   63.420   0.4381   65.010   0.6157   61.830   0.6234 3.182000 0.8762000 
1 1 1   18   13   31 o   90.010   0.5512   89.720   0.7752   90.310   0.7837 -0.5859000 1.102000 
1 1 1   18   13   32 o   43.920   0.5036   43.330   0.7064   44.520   0.7180 -1.190000 1.007000 
1 1 1   18   13   33 o   82.660   0.4672   82.960   0.6571   82.370   0.6645 0.5858000 0.9345000 
1 1 1   18   13   34 o   33.830   0.5939   33.920   0.8299   33.740   0.8498 0.1780000 1.188000 
1 1 1   18   13   35 o   52.830   0.4707   52.470   0.6655   53.180   0.6658 -0.7162000 0.9414000 
1 1 1   18   13   36 o   37.120   0.6586   37.300   0.9212   36.950   0.9414 0.3510000 1.317000 
1 1 1   18   13   37 o   51.590   0.5570   49.280   0.7995   53.900   0.7757 -4.622000 1.114000 
1 1 1   18   13   38 o   16.270   1.2950   16.770   1.6340   15.780   2.0090 0.9947000 2.590000 
1 1 1   18   13   39 o   8.7600   1.8530   6.1290   2.6970   11.390   2.5410 -5.263000 3.706000 
1 1 1   18   13   40 o   29.540   0.6846   29.620   1.0270   29.460   0.9056 0.1650000 1.369000 
1 1 1   18   13   41 o   36.740   0.5583   37.500   0.8256   35.990   0.7518 1.513000 1.117000 
1 1 1   18   13   42 o   36.680   0.6053   37.130   0.8805   36.240   0.8307 0.8850000 1.211000 
1 1 1   18   13   43 o   33.990   0.6504   35.020   0.8883   32.950   0.9501 2.076000 1.301000 
1 1 1   18   13   44 o   16.720   1.2630   16.830   1.7730   16.620   1.7990 0.2123000 2.526000 
1 1 1   18   13   45 o   48.380   0.5113   47.380   0.7445   49.380   0.7009 -1.997000 1.023000 
1 1 1   18   13   46 o   53.890   0.4898   54.370   0.7079   53.410   0.6770 0.9621000 0.9796000 
1 1 1   18   13   47 o   46.120   0.5259   46.200   0.7505   46.030   0.7369 0.1643000 1.052000 
1 1 1   18   13   48 o   31.510   0.7353   30.230   1.0330   32.800   1.0460 -2.570000 1.471000 
1 1 1   18   13   49 o   7.3350   1.9030   8.8370   2.8460   5.8330   2.5280 3.004000 3.806000 
1 1 1   18   13   50 o   30.590   0.6537   30.560   0.9275   30.610   0.9213 -0.5228000E-01 1.307000 
1 1 1   18   13   51 o   8.4230   1.9450   8.9040   2.7650   7.9410   2.7360 0.9624000 3.889000 
1 1 1   18   13   52 o   4.8780   1.5900   5.3890   2.4030   4.3670   2.0840 1.022000 3.181000 
1 1 1   18   13   53 o   5.4040   1.7900   6.8440   3.0110   3.9640   1.9370 2.880000 3.580000 
1 1 1   18   13   54 o   12.010   2.5080  ?   ?    12.010   2.5080      ?      ? 
1 1 1   18   13   55 o   24.720   0.7358   24.400   1.0540   25.030   1.0270 -0.6326000 1.472000 
1 1 1   18   13   56 o   14.890   1.1770   16.680   1.4870   13.100   1.8260 3.578000 2.355000 
1 1 1   18   13   57 o   8.7270   1.7430   10.010   2.3600   7.4460   2.5650 2.562000 3.485000 
1 1 1   18   13   58 o   5.8370   1.6590   4.9730   2.1970   6.7010   2.4860 -1.728000 3.318000 
1 1 1   18   13   59 o   6.2140   1.6140   5.3960   2.2020   7.0330   2.3600 -1.637000 3.227000 
1 1 1   18   13   60 o   4.3350   1.4880   3.8650   1.8880   4.8050   2.3010 -0.9406000 2.976000 
1 1 1   18   14    0 o   29.560   0.8584   29.560   0.8584   29.560   0.8584 0.000000 0.000000 
1 1 1   18   14    1 o  118.100   0.6174  118.000   0.8073  118.200   0.9344 -0.2222000 1.235000 
1 1 1   18   14    2 o  100.900   0.5118  101.100   0.7235  100.700   0.7240 0.3963000 1.024000 
1 1 1   18   14    3 o  118.900   0.5765  119.300   0.8211  118.500   0.8095 0.8949000 1.153000 
1 1 1   18   14    4 o  179.800   0.8246  180.400   1.1700  179.200   1.1620 1.174000 1.649000 
1 1 1   18   14    5 o   88.250   0.4693   87.960   0.6615   88.530   0.6659 -0.5667000 0.9386000 
1 1 1   18   14    6 o  139.900   0.6571  140.100   0.9297  139.800   0.9289 0.2900000 1.314000 
1 1 1   18   14    7 o   53.000   0.5019   52.390   0.7102   53.610   0.7093 -1.220000 1.004000 
1 1 1   18   14    8 o  110.400   0.5428  110.200   0.7656  110.500   0.7697 -0.3144000 1.086000 
1 1 1   18   14    9 o  189.100   0.8642  189.900   1.2270  188.200   1.2170 1.665000 1.728000 
1 1 1   18   14   10 o  118.600   0.5771  118.300   0.8168  118.900   0.8155 -0.6227000 1.154000 
1 1 1   18   14   11 f  130.400   0.6220  130.100   0.8775  130.700   0.8818 -0.5761000 1.244000 
1 1 1   18   14   12 o  124.000   0.5968  124.900   0.8510  123.100   0.8371 1.846000 1.194000 
1 1 1   18   14   13 o  122.400   0.6364  123.700   0.8429  121.100   0.9537 2.530000 1.273000 
1 1 1   18   14   14 o   42.010   0.5924   41.000   0.8480   43.020   0.8274 -2.022000 1.185000 
1 1 1   18   14   15 f  171.700   0.7906  171.500   1.1180  171.900   1.1180 -0.3947000 1.581000 
1 1 1   18   14   16 o   67.660   0.5284   67.520   0.7440   67.800   0.7506 -0.2726000 1.057000 
1 1 1   18   14   17 o  263.800   1.2840  266.500   1.7000  261.200   1.9240 5.381000 2.567000 
1 1 1   18   14   18 o   39.330   0.6239   38.890   0.8343   39.760   0.9278 -0.8638000 1.248000 
1 1 1   18   14   19 o  149.900   0.6992  149.900   0.9903  149.900   0.9873 -0.3456000E-01 1.398000 
1 1 1   18   14   20 o   42.560   0.5218   42.650   0.7482   42.470   0.7274 0.1794000 1.044000 
1 1 1   18   14   21 o   55.510   0.4559   55.910   0.6443   55.120   0.6452 0.7895000 0.9118000 
1 1 1   18   14   22 o   79.880   0.4591   81.160   0.6509   78.600   0.6476 2.559000 0.9182000 
1 1 1   18   14   23 o  130.600   0.6207  133.000   0.8917  128.300   0.8637 4.658000 1.241000 
1 1 1   18   14   24 o  126.100   0.6519  126.800   0.9907  125.400   0.8475 1.428000 1.304000 
1 1 1   18   14   25 o  106.300   0.5743  106.100   0.8684  106.400   0.7518 -0.2793000 1.149000 
1 1 1   18   14   26 o   46.100   0.5250   45.800   0.8116   46.390   0.6661 -0.5876000 1.050000 
1 1 1   18   14   27 o   51.450   0.4524   51.030   0.6311   51.860   0.6485 -0.8323000 0.9049000 
1 1 1   18   14   28 o   76.860   0.4462   77.530   0.6300   76.180   0.6321 1.353000 0.8924000 
1 1 1   18   14   29 o   47.410   0.4872   47.490   0.6872   47.330   0.6906 0.1661000 0.9743000 
1 1 1   18   14   30 o   15.220   1.4180   16.670   1.5980   13.760   2.3430 2.904000 2.837000 
1 1 1   18   14   31 o  120.400   0.5869  120.600   0.8307  120.300   0.8294 0.3059000 1.174000 
1 1 1   18   14   32 o   13.760   1.3860   14.810   1.8040   12.700   2.1050 2.105000 2.772000 
1 1 1   18   14   33 o   55.130   0.4576   54.450   0.6349   55.810   0.6591 -1.365000 0.9151000 
1 1 1   18   14   34 f   21.960   0.8946   21.320   1.2700   22.600   1.2600 -1.281000 1.789000 
1 1 1   18   14   35 o   74.180   0.5815   73.220   0.8949   75.130   0.7429 -1.909000 1.163000 
1 1 1   18   14   36 o   47.390   0.4664   47.890   0.6941   46.890   0.6231 1.003000 0.9328000 
1 1 1   18   14   37 o   25.460   0.8625   26.820   1.2460   24.090   1.1930 2.732000 1.725000 
1 1 1   18   14   38 o   34.530   0.6315   34.170   0.9971   34.900   0.7753 -0.7344000 1.263000 
1 1 1   18   14   39 o   36.660   0.5836   36.950   0.8274   36.370   0.8233 0.5801000 1.167000 
1 1 1   18   14   40 o   62.450   0.4681   61.730   0.6633   63.170   0.6606 -1.436000 0.9362000 
1 1 1   18   14   41 o   23.100   0.9136   22.130   1.3610   24.070   1.2200 -1.940000 1.827000 
1 1 1   18   14   42 o   31.860   0.6818   31.760   0.9505   31.960   0.9776 -0.2033000 1.364000 
1 1 1   18   14   43 o   20.150   1.0390   20.030   1.5290   20.270   1.4070 -0.2362000 2.078000 
1 1 1   18   14   44 o   38.250   0.6149   38.250   0.8791   38.240   0.8601 0.9102000E-02 1.230000 
1 1 1   18   14   45 o   25.600   0.8670   24.870   1.2770   26.320   1.1730 -1.446000 1.734000 
1 1 1   18   14   46 o   43.750   0.5960   43.660   0.7985   43.840   0.8850 -0.1772000 1.192000 
1 1 1   18   14   47 o   12.930   1.6550   12.680   2.3950   13.170   2.2850 -0.4878000 3.310000 
1 1 1   18   14   48 o   33.120   0.9541   29.240   1.6290   37.010   0.9929 -7.761000 1.908000 
1 1 1   18   14   49 o   9.5380   1.9610   9.9830   2.7640   9.0940   2.7830 0.8889000 3.922000 
1 1 1   18   14   50 o   32.620   0.6254   32.650   0.8844   32.600   0.8845 0.5986000E-01 1.251000 
1 1 1   18   14   51 o   4.3550   1.5070   4.9560   2.3660   3.7540   1.8680 1.202000 3.015000 
1 1 1   18   14   52 o   8.8270   1.8460   7.3250   2.7330   10.330   2.4830 -3.006000 3.693000 
1 1 1   18   14   53 o   16.270   1.1850   17.000   1.5990   15.540   1.7500 1.460000 2.370000 
1 1 1   18   14   54 o   6.7200   1.8600   6.2730   2.5940   7.1660   2.6670 -0.8927000 3.721000 
1 1 1   18   14   55 o   21.370   0.8504   20.190   1.2850   22.550   1.1150 -2.359000 1.701000 
1 1 1   18   14   56 o   10.930   1.7220   12.380   2.1110   9.4930   2.7220 2.882000 3.444000 
1 1 1   18   14   57 o   13.880   1.2990   11.930   2.1280   15.830   1.4920 -3.895000 2.599000 
1 1 1   18   14   58 o   21.540   0.7797   22.130   1.0760   20.950   1.1290 1.183000 1.559000 
1 1 1   18   14   59 o   9.8870   1.4990   11.180   1.8830   8.5890   2.3320 2.595000 2.997000 
1 1 1   18   14   60 o   6.5200   1.9200   5.6250   2.4400   7.4150   2.9650 -1.790000 3.840000 
1 1 1   18   15    0 o   78.230   0.6461   78.230   0.6461   78.230   0.6461 0.000000 0.000000 
1 1 1   18   15    1 o  248.200   1.1210  248.500   1.5880  247.800   1.5830 0.7520000 2.242000 
1 1 1   18   15    2 o  148.300   0.6943  148.100   0.9809  148.400   0.9829 -0.2683000 1.389000 
1 1 1   18   15    3 o  149.000   0.6960  149.800   0.9908  148.300   0.9777 1.446000 1.392000 
1 1 1   18   15    4 f  197.500   0.9006  198.400   1.2800  196.600   1.2670 1.835000 1.801000 
1 1 1   18   15    5 o  101.200   0.5564  101.200   0.8412  101.300   0.7285 -0.1662000 1.113000 
1 1 1   18   15    6 o  114.900   0.5627  115.300   0.7953  114.400   0.7961 0.9571000 1.125000 
1 1 1   18   15    7 o   62.610   0.4349   61.970   0.6063   63.250   0.6236 -1.281000 0.8697000 
1 1 1   18   15    8 o   70.810   0.4409   71.100   0.6191   70.510   0.6280 0.5894000 0.8819000 
1 1 1   18   15    9 o  158.200   0.7356  159.300   1.0460  157.200   1.0340 2.078000 1.471000 
1 1 1   18   15   10 o  194.700   0.8899  194.600   1.2580  194.800   1.2590 -0.2252000 1.780000 
1 1 1   18   15   11 o  120.900   0.5894  121.200   0.8346  120.700   0.8326 0.5000000 1.179000 
1 1 1   18   15   12 o  174.700   0.8050  175.600   1.1460  173.800   1.1310 1.836000 1.610000 
1 1 1   18   15   13 o   87.330   0.5551   87.360   0.7882   87.300   0.7817 0.5825000E-01 1.110000 
1 1 1   18   15   14 o  144.400   0.6789  144.600   0.9618  144.200   0.9584 0.3739000 1.358000 
1 1 1   18   15   15 o  134.300   0.6388  134.600   0.9067  133.900   0.9000 0.6419000 1.278000 
1 1 1   18   15   16 o   50.190   0.4904   49.370   0.7056   51.000   0.6811 -1.634000 0.9807000 
1 1 1   18   15   17 f  192.100   0.8785  193.800   1.2530  190.500   1.2310 3.226000 1.757000 
1 1 1   18   15   18 o   45.990   0.5630   45.670   0.7639   46.320   0.8272 -0.6466000 1.126000 
1 1 1   18   15   19 o   61.660   0.5358   61.840   0.7497   61.470   0.7658 0.3723000 1.072000 
1 1 1   18   15   20 o   92.860   0.5977   95.740   0.7133   89.980   0.9592 5.757000 1.195000 
1 1 1   18   15   21 o  116.800   0.6595  118.300   0.9432  115.400   0.9221 2.971000 1.319000 
1 1 1   18   15   22 o   61.180   0.4849   61.920   0.7422   60.440   0.6242 1.481000 0.9698000 
1 1 1   18   15   23 o   65.250   0.4801   66.990   0.7346   63.510   0.6183 3.476000 0.9602000 
1 1 1   18   15   24 o  116.300   0.6131  115.300   0.7941  117.200   0.9342 -1.904000 1.226000 
1 1 1   18   15   25 o   69.750   0.4414   70.540   0.6191   68.950   0.6294 1.590000 0.8829000 
1 1 1   18   15   26 o   75.070   0.4493   74.800   0.6314   75.330   0.6392 -0.5347000 0.8985000 
1 1 1   18   15   27 o   95.810   0.4986   95.610   0.7017   96.000   0.7087 -0.3889000 0.9973000 
1 1 1   18   15   28 o   49.240   0.5058   51.220   0.7538   47.270   0.6745 3.958000 1.012000 
1 1 1   18   15   29 o  102.700   0.5685  104.000   0.8659  101.400   0.7369 2.585000 1.137000 
1 1 1   18   15   30 o   81.680   0.4669   81.050   0.6579   82.320   0.6627 -1.267000 0.9338000 
1 1 1   18   15   31 o   42.090   0.5329   41.580   0.7450   42.610   0.7621 -1.034000 1.066000 
1 1 1   18   15   32 o   41.260   0.5390   40.790   0.7661   41.720   0.7583 -0.9251000 1.078000 
1 1 1   18   15   33 o  101.500   0.4973  102.200   0.7433  100.800   0.6609 1.396000 0.9946000 
1 1 1   18   15   34 o   64.080   0.4541   63.660   0.6342   64.500   0.6501 -0.8403000 0.9082000 
1 1 1   18   15   35 o   5.1860   1.6880   6.4010   2.7660   3.9700   1.9350 2.430000 3.376000 
1 1 1   18   15   36 o   78.530   0.5132   78.470   0.7810   78.580   0.6660 -0.1124000 1.026000 
1 1 1   18   15   37 o   32.320   0.7513   31.750   1.0740   32.880   1.0510 -1.122000 1.503000 
1 1 1   18   15   38 o   25.570   0.8078   26.700   1.1110   24.430   1.1730 2.265000 1.616000 
1 1 1   18   15   39 o   33.770   0.6521   33.560   0.9265   33.980   0.9177 -0.4159000 1.304000 
1 1 1   18   15   40 o   31.140   0.7047   31.540   0.9882   30.730   1.0050 0.8099000 1.409000 
1 1 1   18   15   41 o   70.970   0.4749   70.530   0.6779   71.420   0.6652 -0.8942000 0.9497000 
1 1 1   18   15   42 o   47.710   0.5204   47.820   0.7342   47.600   0.7378 0.2197000 1.041000 
1 1 1   18   15   43 o   22.520   0.9382   22.160   1.3580   22.890   1.2950 -0.7327000 1.876000 
1 1 1   18   15   44 o   12.980   1.6640   18.420   1.6780   7.5370   2.8740 10.88000 3.328000 
1 1 1   18   15   45 o   72.710   0.5672   74.900   0.8232   70.530   0.7804 4.370000 1.134000 
1 1 1   18   15   46 o   33.490   0.6879   33.410   0.9934   33.570   0.9518 -0.1537000 1.376000 
1 1 1   18   15   47 o   28.940   0.7589   28.610   1.0890   29.270   1.0570 -0.6537000 1.518000 
1 1 1   18   15   49 o   54.370   0.4805   54.070   0.6847   54.660   0.6743 -0.5855000 0.9609000 
1 1 1   18   15   50 o   26.320   0.7802   25.810   1.1200   26.830   1.0870 -1.020000 1.560000 
1 1 1   18   15   51 o   27.240   1.0550   25.200   1.7350   29.280   1.2020 -4.085000 2.111000 
1 1 1   18   15   52 o   21.740   0.9011   22.250   1.2780   21.230   1.2710 1.023000 1.802000 
1 1 1   18   15   53 o   23.960   1.1750   28.200   1.2030   19.720   2.0190 8.477000 2.350000 
1 1 1   18   15   54 o   5.8820   1.7700   5.8340   2.4890   5.9300   2.5160 -0.9597000E-01 3.540000 
1 1 1   18   15   55 o   9.8130   1.7010   7.2400   2.6590   12.390   2.1230 -5.145000 3.402000 
1 1 1   18   15   56 o   12.890   1.6410   13.020   2.1320   12.760   2.4950 0.2591000 3.281000 
1 1 1   18   15   57 f   11.600   1.6220   14.600   1.9630   8.5970   2.5840 6.005000 3.245000 
1 1 1   18   15   58 o   7.2840   1.7930   7.8970   2.5610   6.6700   2.5090 1.227000 3.585000 
1 1 1   18   15   59 o   6.7110   1.5760   8.4470   2.2640   4.9760   2.1930 3.470000 3.151000 
1 1 1   18   16    0 o   93.700   0.6962   93.700   0.6962   93.700   0.6962 0.000000 0.000000 
1 1 1   18   16    1 o  264.400   1.1940  264.000   1.6860  264.800   1.6900 -0.7946000 2.387000 
1 1 1   18   16    2 o  145.400   0.6849  146.500   0.9770  144.400   0.9602 2.098000 1.370000 
1 1 1   18   16    3 o  121.200   0.5893  122.100   0.8420  120.300   0.8246 1.734000 1.179000 
1 1 1   18   16    4 o  117.000   0.5742  116.600   0.8104  117.500   0.8138 -0.8382000 1.148000 
1 1 1   18   16    5 o   87.890   0.4815   88.650   0.6837   87.130   0.6782 1.526000 0.9630000 
1 1 1   18   16    6 f  101.000   0.5194  101.500   0.7407  100.400   0.7284 1.052000 1.039000 
1 1 1   18   16    7 o   91.580   0.5375   92.290   0.7105   90.860   0.8068 1.430000 1.075000 
1 1 1   18   16    8 o   90.410   0.4927   91.030   0.6982   89.780   0.6952 1.256000 0.9853000 
1 1 1   18   16    9 o  145.700   0.6874  146.800   0.9785  144.700   0.9658 2.148000 1.375000 
1 1 1   18   16   10 o   87.540   0.4917   87.630   0.6974   87.440   0.6933 0.1867000 0.9834000 
1 1 1   18   16   11 o  100.200   0.6052  100.800   0.8615   99.630   0.8503 1.177000 1.210000 
1 1 1   18   16   12 o  139.100   0.6600  140.000   0.9403  138.200   0.9263 1.739000 1.320000 
1 1 1   18   16   13 f  145.400   0.6849  145.800   0.9721  145.000   0.9650 0.7867000 1.370000 
1 1 1   18   16   14 o  146.500   0.6889  148.100   0.9858  144.900   0.9625 3.182000 1.378000 
1 1 1   18   16   15 o  148.600   0.7544  147.200   0.9792  150.000   1.1480 -2.769000 1.509000 
1 1 1   18   16   16 o   25.810   0.8434   26.080   1.2250   25.530   1.1600 0.5550000 1.687000 
1 1 1   18   16   17 o   72.530   0.5365   71.950   0.7681   73.110   0.7493 -1.162000 1.073000 
1 1 1   18   16   18 o   13.850   1.7220   12.420   2.8820   15.280   1.8840 -2.866000 3.443000 
1 1 1   18   16   19 o   28.230   0.8068   29.180   1.2270   27.290   1.0480 1.895000 1.614000 
1 1 1   18   16   20 o  113.500   0.6506  113.400   0.9193  113.700   0.9209 -0.3003000 1.301000 
1 1 1   18   16   21 o  143.300   0.6726  143.500   0.9535  143.100   0.9489 0.4398000 1.345000 
1 1 1   18   16   22 o   59.980   0.4465   60.210   0.6265   59.750   0.6365 0.4572000 0.8931000 
1 1 1   18   16   23 o   78.830   0.5266   80.200   0.7545   77.470   0.7349 2.721000 1.053000 
1 1 1   18   16   24 o   68.860   0.4433   68.070   0.6204   69.650   0.6334 -1.582000 0.8866000 
1 1 1   18   16   25 f   67.320   0.4429   68.030   0.6220   66.610   0.6307 1.425000 0.8858000 
1 1 1   18   16   26 o   85.340   0.4685   84.850   0.6592   85.830   0.6660 -0.9807000 0.9371000 
1 1 1   18   16   27 f   70.940   0.4498   71.500   0.6357   70.390   0.6366 1.114000 0.8996000 
1 1 1   18   16   28 f   29.160   0.6928   28.050   0.9981   30.280   0.9611 -2.231000 1.386000 
1 1 1   18   16   29 o   8.0670   1.9040   9.5680   2.7190   6.5660   2.6680 3.002000 3.809000 
1 1 1   18   16   30 o   99.060   0.4898   98.590   0.7289   99.540   0.6545 -0.9488000 0.9796000 
1 1 1   18   16   31 o  139.000   0.6821  139.100   1.0780  139.000   0.8355 0.1028000 1.364000 
1 1 1   18   16   32 o   27.040   0.7731   29.300   1.1710   24.780   1.0090 4.520000 1.546000 
1 1 1   18   16   33 o   42.870   0.5378   42.760   0.7641   42.970   0.7570 -0.2083000 1.076000 
1 1 1   18   16   34 o   24.700   0.9050   23.260   1.4140   26.150   1.1300 -2.888000 1.810000 
1 1 1   18   16   35 o   92.500   0.5012   92.820   0.7086   92.190   0.7091 0.6278000 1.002000 
1 1 1   18   16   36 o   52.680   0.4855   52.910   0.6830   52.460   0.6903 0.4498000 0.9711000 
1 1 1   18   16   37 o   30.380   0.8370   31.800   1.1710   28.960   1.1970 2.846000 1.674000 
1 1 1   18   16   38 o   32.160   0.6743   31.190   0.9898   33.130   0.9160 -1.938000 1.349000 
1 1 1   18   16   39 o   25.780   0.8264   26.050   1.1590   25.510   1.1790 0.5414000 1.653000 
1 1 1   18   16   40 o   78.740   0.4840   78.660   0.6810   78.830   0.6879 -0.1649000 0.9679000 
1 1 1   18   16   41 o   88.570   0.5051   88.170   0.7142   88.970   0.7145 -0.7942000 1.010000 
1 1 1   18   16   42 o   45.080   0.5524   45.500   0.7844   44.660   0.7780 0.8479000 1.105000 
1 1 1   18   16   43 o   20.230   1.0940   21.480   1.4740   18.980   1.6180 2.506000 2.189000 
1 1 1   18   16   44 o   26.890   0.9022   24.720   1.2970   29.060   1.2540 -4.339000 1.804000 
1 1 1   18   16   45 o   60.970   0.4988   60.570   0.7189   61.370   0.6917 -0.8001000 0.9976000 
1 1 1   18   16   46 o   27.210   0.8251   27.370   1.1600   27.050   1.1730 0.3172000 1.650000 
1 1 1   18   16   47 o   17.620   1.6350   15.250   2.3950   19.990   2.2260 -4.740000 3.270000 
1 1 1   18   16   48 o   17.860   1.1650   19.380   1.5340   16.330   1.7530 3.059000 2.330000 
1 1 1   18   16   49 o   22.570   0.9141   23.840   1.2130   21.310   1.3680 2.535000 1.828000 
1 1 1   18   16   50 o   16.140   1.4020   16.260   2.1060   16.010   1.8510 0.2562000 2.804000 
1 1 1   18   16   51 o   18.140   1.2730   17.700   1.9800   18.590   1.6010 -0.8909000 2.546000 
1 1 1   18   16   52 f   8.1770   2.1540   6.9980   2.9700   9.3560   3.1220 -2.357000 4.308000 
1 1 1   18   16   53 o   13.130   2.5960  ?   ?    13.130   2.5960      ?      ? 
1 1 1   18   16   54 o   15.490   1.2560   16.400   1.6730   14.580   1.8750 1.822000 2.512000 
1 1 1   18   16   55 o   6.1040   1.7990   5.6870   2.4890   6.5210   2.5990 -0.8340000 3.599000 
1 1 1   18   16   56 o   6.6880   1.8200   4.2880   2.1170   9.0890   2.9600 -4.801000 3.639000 
1 1 1   18   16   57 o   7.6110   1.8960   8.2530   2.7260   6.9700   2.6370 1.282000 3.793000 
1 1 1   18   16   58 o   6.6600   1.7780   6.6060   2.5080   6.7130   2.5210 -0.1072000 3.556000 
1 1 1   18   16   59 f   5.2500   1.6360   3.9600   1.9450   6.5400   2.6300 -2.580000 3.271000 
1 1 1   18   17    0 o   62.270   0.6967   62.270   0.6967   62.270   0.6967 0.000000 0.000000 
1 1 1   18   17    1 o  184.700   0.8516  184.700   1.2040  184.800   1.2050 -0.1553000 1.703000 
1 1 1   18   17    2 o  107.300   0.5564  107.600   0.7899  107.000   0.7838 0.5540000 1.113000 
1 1 1   18   17    3 o  124.100   0.6545  124.300   0.8572  123.800   0.9894 0.5832000 1.309000 
1 1 1   18   17    4 o   60.500   0.5084   59.150   0.6630   61.840   0.7710 -2.693000 1.017000 
1 1 1   18   17    5 o   85.610   0.4825   85.360   0.6937   85.870   0.6708 -0.5135000 0.9650000 
1 1 1   18   17    6 o  131.900   0.6898  132.000   0.9039  131.800   1.0420 0.2080000 1.380000 
1 1 1   18   17    7 o  109.600   0.5604  110.000   0.7969  109.200   0.7883 0.7640000 1.121000 
1 1 1   18   17    8 o  176.400   0.8166  176.400   1.1560  176.400   1.1540 -0.7065000E-02 1.633000 
1 1 1   18   17    9 o  292.300   1.3170  291.500   1.8580  293.200   1.8670 -1.710000 2.634000 
1 1 1   18   17   10 o  108.200   0.5533  108.500   0.7903  107.900   0.7745 0.6032000 1.107000 
1 1 1   18   17   11 o  106.000   0.5857  106.200   0.7726  105.800   0.8804 0.3986000 1.171000 
1 1 1   18   17   12 o  114.500   0.5725  114.400   0.8142  114.600   0.8050 -0.2353000 1.145000 
1 1 1   18   17   13 o   23.060   0.9354   22.380   1.3500   23.740   1.2960 -1.361000 1.871000 
1 1 1   18   17   14 o  184.500   0.8477  184.800   1.2010  184.300   1.1970 0.4815000 1.695000 
1 1 1   18   17   15 o  131.500   0.6338  131.000   0.8941  132.000   0.8986 -0.9832000 1.268000 
1 1 1   18   17   16 o   35.380   0.5970   35.550   0.7956   35.220   0.8902 0.3341000 1.194000 
1 1 1   18   17   17 o   73.030   0.4665   73.050   0.6535   73.010   0.6658 0.4019000E-01 0.9329000 
1 1 1   18   17   18 o   21.860   0.8962   21.160   1.2580   22.560   1.2770 -1.398000 1.792000 
1 1 1   18   17   19 o   33.650   0.6133   33.850   0.8589   33.450   0.8757 0.3946000 1.227000 
1 1 1   18   17   20 o   76.690   0.4595   76.840   0.6455   76.550   0.6540 0.2924000 0.9190000 
1 1 1   18   17   21 o  183.000   0.9056  185.100   1.2000  180.900   1.3570 4.271000 1.811000 
1 1 1   18   17   22 o  102.200   0.5229  102.200   0.7409  102.100   0.7380 0.9985000E-01 1.046000 
1 1 1   18   17   23 o   72.490   0.4536   72.070   0.6402   72.910   0.6427 -0.8359000 0.9071000 
1 1 1   18   17   24 o   56.740   0.4547   57.220   0.6407   56.250   0.6454 0.9689000 0.9094000 
1 1 1   18   17   25 o   53.360   0.4311   54.030   0.6402   52.700   0.5776 1.333000 0.8622000 
1 1 1   18   17   26 o   73.820   0.4300   73.680   0.6357   73.960   0.5793 -0.2839000 0.8600000 
1 1 1   18   17   27 o   85.290   0.4530   85.460   0.6754   85.120   0.6039 0.3433000 0.9060000 
1 1 1   18   17   28 o  124.200   0.6499  122.600   0.9747  125.800   0.8597 -3.198000 1.300000 
1 1 1   18   17   29 o   89.180   0.6295   91.040   0.9786   87.320   0.7919 3.717000 1.259000 
1 1 1   18   17   30 o   29.250   0.7019   30.340   0.9453   28.160   1.0380 2.187000 1.404000 
1 1 1   18   17   31 o   37.480   0.5791   36.860   0.8184   38.110   0.8194 -1.249000 1.158000 
1 1 1   18   17   32 o   52.880   0.4863   52.840   0.6951   52.930   0.6804 -0.9000000E-01 0.9726000 
1 1 1   18   17   33 o   21.760   0.9263   21.010   1.3590   22.520   1.2590 -1.518000 1.853000 
1 1 1   18   17   34 o   93.070   0.5083   93.040   0.7198   93.090   0.7178 -0.4634000E-01 1.017000 
1 1 1   18   17   35 o   34.500   0.7030   33.820   0.9483   35.170   1.0380 -1.348000 1.406000 
1 1 1   18   17   36 o   22.390   0.9769   21.990   1.4310   22.790   1.3310 -0.7927000 1.954000 
1 1 1   18   17   37 o   49.630   0.5589   50.160   0.8445   49.110   0.7322 1.054000 1.118000 
1 1 1   18   17   38 f   36.020   0.6337   35.310   0.8914   36.730   0.9011 -1.422000 1.267000 
1 1 1   18   17   39 o   45.020   0.5473   44.900   0.7818   45.150   0.7660 -0.2454000 1.095000 
1 1 1   18   17   40 o   52.120   0.5688   51.270   0.8622   52.970   0.7422 -1.707000 1.138000 
1 1 1   18   17   41 o   52.120   0.5260   51.940   0.7423   52.300   0.7454 -0.3591000 1.052000 
1 1 1   18   17   42 o   34.970   0.6878   34.680   0.9822   35.260   0.9631 -0.5812000 1.376000 
1 1 1   18   17   43 o   34.690   0.7519   37.000   1.0990   32.370   1.0260 4.630000 1.504000 
1 1 1   18   17   44 o   42.560   0.5987   42.610   0.8416   42.520   0.8517 0.9058000E-01 1.197000 
1 1 1   18   17   45 o   25.390   0.9599   27.100   1.3620   23.690   1.3530 3.410000 1.920000 
1 1 1   18   17   46 o   28.330   0.7944   28.460   1.1130   28.190   1.1340 0.2715000 1.589000 
1 1 1   18   17   47 o   18.470   1.1930   20.290   1.4890   16.640   1.8650 3.654000 2.387000 
1 1 1   18   17   48 o   20.650   1.0120   19.590   1.5010   21.710   1.3580 -2.121000 2.024000 
1 1 1   18   17   49 o   20.530   0.9723   20.670   1.3820   20.400   1.3690 0.2736000 1.945000 
1 1 1   18   17   50 o   24.250   1.0440   31.350   1.2860   17.150   1.6440 14.21000 2.087000 
1 1 1   18   17   51 o   8.0250   2.0140   8.0400   2.8390   8.0100   2.8560 0.3035000E-01 4.027000 
1 1 1   18   17   52 o   33.390   0.7554   34.030   1.1660   32.750   0.9609 1.275000 1.511000 
1 1 1   18   17   53 o   4.8870   1.6150   4.7800   2.2510   4.9940   2.3160 -0.2144000 3.230000 
1 1 1   18   17   54 o   8.8330   1.9280   7.1430   2.7590   10.520   2.6950 -3.381000 3.857000 
1 1 1   18   17   55 o   11.100   1.6710   15.320   1.9090   6.8910   2.7430 8.425000 3.342000 
1 1 1   18   17   56 o   16.340   1.2800   16.700   1.7850   15.980   1.8360 0.7149000 2.560000 
1 1 1   18   17   57 o   8.0150   1.9110   8.7120   2.7150   7.3190   2.6910 1.393000 3.822000 
1 1 1   18   17   58 o   18.910   0.9031   19.490   1.2510   18.320   1.3030 1.168000 1.806000 
1 1 1   18   17   59 o   8.1590   1.9670   9.2250   2.8040   7.0930   2.7590 2.132000 3.934000 
1 1 1   18   18    0 o   61.580   1.0250   61.580   1.0250   61.580   1.0250 0.000000 0.000000 
1 1 1   18   18    1 o   40.560   0.8519   40.560   0.8519   40.560   0.8519 0.000000 0.000000 
1 1 1   18   18    2 o   11.980   2.7330   11.980   2.7330   11.980   2.7330 0.000000 0.000000 
1 1 1   18   18    3 o  191.700   1.2490  191.700   1.2490  191.700   1.2490 0.000000 0.000000 
1 1 1   18   18    4 o   11.840   2.6280   11.840   2.6280   11.840   2.6280 0.000000 0.000000 
1 1 1   18   18    5 o  124.100   0.8632  124.100   0.8632  124.100   0.8632 0.000000 0.000000 
1 1 1   18   18    6 o  137.700   0.9400  137.700   0.9400  137.700   0.9400 0.000000 0.000000 
1 1 1   18   18    7 o  107.400   0.7911  107.400   0.7911  107.400   0.7911 0.000000 0.000000 
1 1 1   18   18    8 o   5.3640   2.4850   5.3640   2.4850   5.3640   2.4850 0.000000 0.000000 
1 1 1   18   18    9 f   23.760   1.6200   23.760   1.6200   23.760   1.6200 0.000000 0.000000 
1 1 1   18   18   10 o   86.350   0.8169   86.350   0.8169   86.350   0.8169 0.000000 0.000000 
1 1 1   18   18   11 o   42.400   0.9477   42.400   0.9477   42.400   0.9477 0.000000 0.000000 
1 1 1   18   18   12 o   38.510   0.8691   38.510   0.8691   38.510   0.8691 0.000000 0.000000 
1 1 1   18   18   13 o  109.500   0.7851  109.500   0.7851  109.500   0.7851 0.000000 0.000000 
1 1 1   18   18   14 o  107.700   0.7802  107.700   0.7802  107.700   0.7802 0.000000 0.000000 
1 1 1   18   18   15 o   76.390   0.6802   76.390   0.6802   76.390   0.6802 0.000000 0.000000 
1 1 1   18   18   16 o   28.170   1.5540   28.170   1.5540   28.170   1.5540 0.000000 0.000000 
1 1 1   18   18   17 o   4.7240   2.2460   4.7240   2.2460   4.7240   2.2460 0.000000 0.000000 
1 1 1   18   18   18 o   65.250   0.6590   65.250   0.6590   65.250   0.6590 0.000000 0.000000 
1 1 1   18   18   19 o   27.690   1.0210   27.690   1.0210   27.690   1.0210 0.000000 0.000000 
1 1 1   18   18   20 o   7.8300   2.6280   7.8300   2.6280   7.8300   2.6280 0.000000 0.000000 
1 1 1   18   18   21 o  163.700   0.9594  163.700   0.9594  163.700   0.9594 0.000000 0.000000 
1 1 1   18   18   22 o  116.100   0.7223  116.100   0.7223  116.100   0.7223 0.000000 0.000000 
1 1 1   18   18   23 o   87.400   0.6051   87.400   0.6051   87.400   0.6051 0.000000 0.000000 
1 1 1   18   18   24 o   77.350   0.6401   77.350   0.6401   77.350   0.6401 0.000000 0.000000 
1 1 1   18   18   25 o   62.480   0.6310   62.480   0.6310   62.480   0.6310 0.000000 0.000000 
1 1 1   18   18   26 o   63.010   0.6416   63.010   0.6416   63.010   0.6416 0.000000 0.000000 
1 1 1   18   18   27 o   45.320   0.8266   45.320   0.8266   45.320   0.8266 0.000000 0.000000 
1 1 1   18   18   28 o   99.240   0.7334   99.240   0.7334   99.240   0.7334 0.000000 0.000000 
1 1 1   18   18   29 o   67.890   0.6500   67.890   0.6500   67.890   0.6500 0.000000 0.000000 
1 1 1   18   18   30 o   13.040   2.1410   13.040   2.1410   13.040   2.1410 0.000000 0.000000 
1 1 1   18   18   31 o   36.780   0.8350   36.780   0.8350   36.780   0.8350 0.000000 0.000000 
1 1 1   18   18   32 o   29.600   1.1830   29.600   1.1830   29.600   1.1830 0.000000 0.000000 
1 1 1   18   18   33 o   22.190   1.3510   22.190   1.3510   22.190   1.3510 0.000000 0.000000 
1 1 1   18   18   34 o   32.510   0.9766   32.510   0.9766   32.510   0.9766 0.000000 0.000000 
1 1 1   18   18   35 o   9.6480   2.8780   9.6480   2.8780   9.6480   2.8780 0.000000 0.000000 
1 1 1   18   18   36 o   83.700   0.8031   83.700   0.8031   83.700   0.8031 0.000000 0.000000 
1 1 1   18   18   37 o   12.120   2.5020   12.120   2.5020   12.120   2.5020 0.000000 0.000000 
1 1 1   18   18   38 o   30.360   1.0500   30.360   1.0500   30.360   1.0500 0.000000 0.000000 
1 1 1   18   18   39 o   7.6930   2.9110   7.6930   2.9110   7.6930   2.9110 0.000000 0.000000 
1 1 1   18   18   40 f   23.390   1.3410   23.390   1.3410   23.390   1.3410 0.000000 0.000000 
1 1 1   18   18   41 o   68.810   0.7021   68.810   0.7021   68.810   0.7021 0.000000 0.000000 
1 1 1   18   18   42 o   65.660   0.7077   65.660   0.7077   65.660   0.7077 0.000000 0.000000 
1 1 1   18   18   43 o   89.860   0.7379   89.860   0.7379   89.860   0.7379 0.000000 0.000000 
1 1 1   18   18   44 o   22.210   1.5380   22.210   1.5380   22.210   1.5380 0.000000 0.000000 
1 1 1   18   18   45 o   73.270   0.6908   73.270   0.6908   73.270   0.6908 0.000000 0.000000 
1 1 1   18   18   46 o   25.820   1.2760   25.820   1.2760   25.820   1.2760 0.000000 0.000000 
1 1 1   18   18   47 o   42.650   0.7832   42.650   0.7832   42.650   0.7832 0.000000 0.000000 
1 1 1   18   18   48 o   5.7310   2.5360   5.7310   2.5360   5.7310   2.5360 0.000000 0.000000 
1 1 1   18   18   49 o   40.090   0.8274   40.090   0.8274   40.090   0.8274 0.000000 0.000000 
1 1 1   18   18   50 o   4.7200   2.2360   4.7200   2.2360   4.7200   2.2360 0.000000 0.000000 
1 1 1   18   18   51 o   24.530   1.2790   24.530   1.2790   24.530   1.2790 0.000000 0.000000 
1 1 1   18   18   52 o   40.050   1.0540   40.050   1.0540   40.050   1.0540 0.000000 0.000000 
1 1 1   18   18   53 o   31.670   0.9705   31.670   0.9705   31.670   0.9705 0.000000 0.000000 
1 1 1   18   18   54 o   9.2400   2.9100   9.2400   2.9100   9.2400   2.9100 0.000000 0.000000 
1 1 1   18   18   55 o   4.3350   2.1000   4.3350   2.1000   4.3350   2.1000 0.000000 0.000000 
1 1 1   18   18   56 o   28.620   1.0350   28.620   1.0350   28.620   1.0350 0.000000 0.000000 
1 1 1   18   18   57 o   7.3100   2.6740   7.3100   2.6740   7.3100   2.6740 0.000000 0.000000 
1 1 1   18   18   58 o   25.910   0.9735   25.910   0.9735   25.910   0.9735 0.000000 0.000000 
1 1 1   19    0    0 o  269.200   2.4200  269.200   2.4200  269.200   2.4200 0.000000 0.000000 
1 1 1   19    0    1 o   23.500   0.7884   23.500   0.7884   23.500   0.7884 0.000000 0.000000 
1 1 1   19    0    2 o   29.260   0.7915   29.260   0.7915   29.260   0.7915 0.000000 0.000000 
1 1 1   19    0    3 o  141.400   0.9284  141.400   0.9284  141.400   0.9284 0.000000 0.000000 
1 1 1   19    0    4 o  410.400   3.6720  410.400   3.6720  410.400   3.6720 0.000000 0.000000 
1 1 1   19    0    5 o   81.660   0.6111   81.660   0.6111   81.660   0.6111 0.000000 0.000000 
1 1 1   19    0    6 o   46.270   0.6404   46.270   0.6404   46.270   0.6404 0.000000 0.000000 
1 1 1   19    0    7 o   29.240   0.6970   29.240   0.6970   29.240   0.6970 0.000000 0.000000 
1 1 1   19    0    8 o  175.400   1.1320  175.400   1.1320  175.400   1.1320 0.000000 0.000000 
1 1 1   19    0    9 o  117.200   0.7903  117.200   0.7903  117.200   0.7903 0.000000 0.000000 
1 1 1   19    0   10 o   68.850   0.5688   68.850   0.5688   68.850   0.5688 0.000000 0.000000 
1 1 1   19    0   11 o  209.200   1.3390  209.200   1.3390  209.200   1.3390 0.000000 0.000000 
1 1 1   19    0   12 o   53.710   0.5473   53.710   0.5473   53.710   0.5473 0.000000 0.000000 
1 1 1   19    0   13 o   15.580   1.2660   15.580   1.2660   15.580   1.2660 0.000000 0.000000 
1 1 1   19    0   14 o   41.520   0.5821   41.520   0.5821   41.520   0.5821 0.000000 0.000000 
1 1 1   19    0   15 o   69.800   0.5699   69.800   0.5699   69.800   0.5699 0.000000 0.000000 
1 1 1   19    0   16 o  100.100   0.6997  100.100   0.6997  100.100   0.6997 0.000000 0.000000 
1 1 1   19    0   17 o   96.570   0.6842   96.570   0.6842   96.570   0.6842 0.000000 0.000000 
1 1 1   19    0   18 o  170.400   1.1030  170.400   1.1030  170.400   1.1030 0.000000 0.000000 
1 1 1   19    0   19 o  123.900   0.8322  123.900   0.8322  123.900   0.8322 0.000000 0.000000 
1 1 1   19    0   20 o   35.500   0.7059   35.500   0.7059   35.500   0.7059 0.000000 0.000000 
1 1 1   19    0   21 o   31.790   1.1080   31.790   1.1080   31.790   1.1080 0.000000 0.000000 
1 1 1   19    0   22 o  180.700   1.1660  180.700   1.1660  180.700   1.1660 0.000000 0.000000 
1 1 1   19    0   23 o   51.850   0.6076   51.850   0.6076   51.850   0.6076 0.000000 0.000000 
1 1 1   19    0   24 o   6.9190   2.5680   6.9190   2.5680   6.9190   2.5680 0.000000 0.000000 
1 1 1   19    0   25 o  115.800   0.7901  115.800   0.7901  115.800   0.7901 0.000000 0.000000 
1 1 1   19    0   26 o   30.560   0.8291   30.560   0.8291   30.560   0.8291 0.000000 0.000000 
1 1 1   19    0   27 o  109.200   0.7572  109.200   0.7572  109.200   0.7572 0.000000 0.000000 
1 1 1   19    0   28 o   81.160   0.6413   81.160   0.6413   81.160   0.6413 0.000000 0.000000 
1 1 1   19    0   29 o   65.610   0.6037   65.610   0.6037   65.610   0.6037 0.000000 0.000000 
1 1 1   19    0   30 o   36.540   0.7677   36.540   0.7677   36.540   0.7677 0.000000 0.000000 
1 1 1   19    0   31 o   61.920   0.6042   61.920   0.6042   61.920   0.6042 0.000000 0.000000 
1 1 1   19    0   32 o   54.120   0.6140   54.120   0.6140   54.120   0.6140 0.000000 0.000000 
1 1 1   19    0   33 o   21.820   1.1680   21.820   1.1680   21.820   1.1680 0.000000 0.000000 
1 1 1   19    0   34 o   46.620   0.6468   46.620   0.6468   46.620   0.6468 0.000000 0.000000 
1 1 1   19    0   35 o   12.450   2.0800   12.450   2.0800   12.450   2.0800 0.000000 0.000000 
1 1 1   19    0   36 o   6.9580   2.6040   6.9580   2.6040   6.9580   2.6040 0.000000 0.000000 
1 1 1   19    0   37 o   57.060   0.6166   57.060   0.6166   57.060   0.6166 0.000000 0.000000 
1 1 1   19    0   38 f   24.810   1.0410   24.810   1.0410   24.810   1.0410 0.000000 0.000000 
1 1 1   19    0   39 o   36.050   0.7668   36.050   0.7668   36.050   0.7668 0.000000 0.000000 
1 1 1   19    0   40 o   30.330   0.8814   30.330   0.8814   30.330   0.8814 0.000000 0.000000 
1 1 1   19    0   41 o   16.690   1.5830   16.690   1.5830   16.690   1.5830 0.000000 0.000000 
1 1 1   19    0   42 o   5.1230   2.2660   5.1230   2.2660   5.1230   2.2660 0.000000 0.000000 
1 1 1   19    0   43 o   5.2430   2.3570   5.2430   2.3570   5.2430   2.3570 0.000000 0.000000 
1 1 1   19    0   44 f   6.2320   2.5830   6.2320   2.5830   6.2320   2.5830 0.000000 0.000000 
1 1 1   19    0   45 o   10.310   2.5530   10.310   2.5530   10.310   2.5530 0.000000 0.000000 
1 1 1   19    0   46 o   5.6280   2.4500   5.6280   2.4500   5.6280   2.4500 0.000000 0.000000 
1 1 1   19    0   47 o   5.5790   2.4320   5.5790   2.4320   5.5790   2.4320 0.000000 0.000000 
1 1 1   19    0   48 o   10.750   2.3880   10.750   2.3880   10.750   2.3880 0.000000 0.000000 
1 1 1   19    0   49 o   10.060   2.4660   10.060   2.4660   10.060   2.4660 0.000000 0.000000 
1 1 1   19    0   50 o   12.380   2.1960   12.380   2.1960   12.380   2.1960 0.000000 0.000000 
1 1 1   19    0   51 o   28.860   0.8507   28.860   0.8507   28.860   0.8507 0.000000 0.000000 
1 1 1   19    0   52 o   22.490   1.4620   22.490   1.4620   22.490   1.4620 0.000000 0.000000 
1 1 1   19    0   54 o   12.060   1.9770   12.060   1.9770   12.060   1.9770 0.000000 0.000000 
1 1 1   19    0   55 o   5.0180   2.2180   5.0180   2.2180   5.0180   2.2180 0.000000 0.000000 
1 1 1   19    0   56 o   4.2150   2.0880   4.2150   2.0880   4.2150   2.0880 0.000000 0.000000 
1 1 1   19    0   57 o   9.6330   3.0210   9.6330   3.0210   9.6330   3.0210 0.000000 0.000000 
1 1 1   19    0   59 o   5.0240   2.3570   5.0240   2.3570   5.0240   2.3570 0.000000 0.000000 
1 1 1   19    0   60 o   5.0530   2.3650   5.0530   2.3650   5.0530   2.3650 0.000000 0.000000 
1 1 1   19    0   61 o   28.440   1.2120   28.440   1.2120   28.440   1.2120 0.000000 0.000000 
1 1 1   19    1    0 o  162.300   1.0520  162.300   1.0520  162.300   1.0520 0.000000 0.000000 
1 1 1   19    1    1 o  144.600   0.6679  145.600   0.9509  143.600   0.9383 2.081000 1.336000 
1 1 1   19    1    2 o  142.900   0.6624  143.200   0.9390  142.600   0.9346 0.6124000 1.325000 
1 1 1   19    1    3 o  112.700   0.5394  112.800   0.7637  112.500   0.7620 0.2968000 1.079000 
1 1 1   19    1    4 o  277.900   1.2490  278.200   1.7680  277.500   1.7640 0.6655000 2.497000 
1 1 1   19    1    5 o  124.300   0.5871  125.400   0.8363  123.300   0.8243 2.106000 1.174000 
1 1 1   19    1    6 f  106.600   0.5166  106.400   0.7305  106.800   0.7307 -0.4007000 1.033000 
1 1 1   19    1    7 o   89.170   0.4530   89.400   0.6439   88.940   0.6374 0.4603000 0.9060000 
1 1 1   19    1    8 o  151.700   0.6990  151.800   0.9894  151.600   0.9877 0.1897000 1.398000 
1 1 1   19    1    9 o  144.200   0.6681  145.300   0.9520  143.100   0.9377 2.137000 1.336000 
1 1 1   19    1   10 o  109.900   0.5312  109.700   0.7495  110.200   0.7530 -0.5292000 1.062000 
1 1 1   19    1   11 o  111.500   0.5365  111.300   0.7580  111.600   0.7594 -0.3123000 1.073000 
1 1 1   19    1   12 o  141.600   0.6569  141.800   0.9301  141.400   0.9280 0.3677000 1.314000 
1 1 1   19    1   13 o   47.540   0.3961   47.240   0.5650   47.850   0.5553 -0.6174000 0.7922000 
1 1 1   19    1   14 o   59.450   0.3868   59.340   0.5471   59.560   0.5468 -0.2177000 0.7735000 
1 1 1   19    1   15 o   81.800   0.4341   81.640   0.6127   81.960   0.6150 -0.3151000 0.8681000 
1 1 1   19    1   16 o  121.900   0.5786  122.400   0.8217  121.400   0.8147 1.065000 1.157000 
1 1 1   19    1   17 o  173.500   0.7936  173.600   1.1220  173.500   1.1220 0.8853000E-01 1.587000 
1 1 1   19    1   18 o  127.100   0.5992  127.200   0.8474  127.000   0.8473 0.1554000 1.198000 
1 1 1   19    1   19 o   45.350   0.4425   45.120   0.6163   45.580   0.6352 -0.4562000 0.8851000 
1 1 1   19    1   20 o   79.420   0.4407   79.370   0.6236   79.470   0.6230 -0.9540000E-01 0.8815000 
1 1 1   19    1   21 o  118.400   0.5676  119.200   0.8060  117.600   0.7995 1.555000 1.135000 
1 1 1   19    1   22 o  131.600   0.6188  131.200   0.8728  131.900   0.8773 -0.6683000 1.238000 
1 1 1   19    1   23 o  109.800   0.5358  109.800   0.7579  109.800   0.7576 0.4588000E-01 1.072000 
1 1 1   19    1   24 o   41.800   0.4794   42.090   0.6743   41.510   0.6815 0.5790000 0.9587000 
1 1 1   19    1   25 o   55.960   0.4228   56.540   0.5926   55.380   0.6031 1.160000 0.8456000 
1 1 1   19    1   26 f   52.450   0.4319   52.420   0.6096   52.480   0.6119 -0.5979000E-01 0.8637000 
1 1 1   19    1   27 o  145.800   0.6784  146.100   0.9607  145.600   0.9582 0.4856000 1.357000 
1 1 1   19    1   28 o  116.800   0.5633  117.200   0.7997  116.400   0.7936 0.7848000 1.127000 
1 1 1   19    1   29 f  108.600   0.5337  108.900   0.7542  108.400   0.7553 0.5120000 1.067000 
1 1 1   19    1   30 o   21.570   0.8552   20.810   1.2630   22.330   1.1540 -1.527000 1.710000 
1 1 1   19    1   31 o   73.950   0.4762   74.080   0.6245   73.820   0.7190 0.2549000 0.9524000 
1 1 1   19    1   32 o   68.220   0.4329   68.750   0.6124   67.700   0.6119 1.049000 0.8657000 
1 1 1   19    1   33 o   31.930   0.5916   32.170   0.8342   31.700   0.8391 0.4725000 1.183000 
1 1 1   19    1   34 o   50.100   0.4532   49.960   0.6448   50.240   0.6370 -0.2837000 0.9063000 
1 1 1   19    1   35 o   38.330   0.5182   38.040   0.7430   38.620   0.7226 -0.5801000 1.036000 
1 1 1   19    1   36 o   4.7090   1.5400   4.8960   2.2310   4.5210   2.1220 0.3742000 3.079000 
1 1 1   19    1   37 o   70.360   0.4361   70.080   0.6149   70.640   0.6187 -0.5662000 0.8723000 
1 1 1   19    1   38 o   38.030   0.5073   38.930   0.7344   37.120   0.7001 1.812000 1.015000 
1 1 1   19    1   39 o   17.020   1.0430   15.360   1.6770   18.680   1.2390 -3.329000 2.085000 
1 1 1   19    1   40 o   47.720   0.4641   47.850   0.6639   47.600   0.6487 0.2526000 0.9282000 
1 1 1   19    1   41 o   47.310   0.4716   46.850   0.6650   47.760   0.6689 -0.9052000 0.9432000 
1 1 1   19    1   42 o   23.100   0.7996   22.900   1.1380   23.300   1.1230 -0.4007000 1.599000 
1 1 1   19    1   43 o   31.740   0.5912   30.860   0.8173   32.630   0.8544 -1.764000 1.182000 
1 1 1   19    1   44 o   34.460   0.5617   34.900   0.7487   34.020   0.8375 0.8756000 1.123000 
1 1 1   19    1   45 o   39.200   0.5292   39.340   0.7366   39.070   0.7602 0.2657000 1.058000 
1 1 1   19    1   46 o   29.960   0.6872   29.890   1.0310   30.020   0.9086 -0.1321000 1.374000 
1 1 1   19    1   47 o   15.510   1.2400   13.930   1.9630   17.090   1.5140 -3.169000 2.479000 
1 1 1   19    1   48 o   31.930   0.6042   31.230   0.8802   32.620   0.8281 -1.390000 1.208000 
1 1 1   19    1   49 o   35.990   0.5623   36.310   0.8379   35.660   0.7503 0.6497000 1.125000 
1 1 1   19    1   50 o   6.6760   2.6310  ?   ?    6.6760   2.6310      ?      ? 
1 1 1   19    1   51 o   11.840   1.6990   13.350   2.5720   10.330   2.2200 3.016000 3.398000 
1 1 1   19    1   52 o   7.3030   1.8900   9.4440   3.0010   5.1610   2.2970 4.283000 3.779000 
1 1 1   19    1   53 o   49.260   0.5255   49.680   0.6149   48.830   0.8523 0.8434000 1.051000 
1 1 1   19    1   54 o   18.320   1.0390   19.680   1.0940   16.950   1.7670 2.724000 2.079000 
1 1 1   19    1   55 o   6.9280   1.6920   5.2380   2.2580   8.6190   2.5200 -3.381000 3.383000 
1 1 1   19    1   56 o   16.260   1.8980   17.920   1.9440   14.590   3.2590 3.330000 3.795000 
1 1 1   19    1   57 o   14.090   1.9530   13.930   2.3010   14.240   3.1560 -0.3088000 3.906000 
1 1 1   19    1   58 o   6.7110   1.8530   8.7810   2.9500   4.6410   2.2430 4.141000 3.706000 
1 1 1   19    1   59 o   13.570   1.6930   13.860   2.3140   13.290   2.4720 0.5614000 3.387000 
1 1 1   19    1   60 o   8.7690   1.8130   12.030   2.6130   5.5090   2.5130 6.520000 3.625000 
1 1 1   19    1   61 o   14.810   1.6320  ?   ?    14.810   1.6320      ?      ? 
1 1 1   19    2    0 o   39.840   0.5727   39.840   0.5727   39.840   0.5727 0.000000 0.000000 
1 1 1   19    2    1 o  188.800   0.8575  188.800   1.2120  188.900   1.2130 -0.5644000E-01 1.715000 
1 1 1   19    2    2 o  148.500   0.6859  149.000   0.9731  147.900   0.9670 1.065000 1.372000 
1 1 1   19    2    3 o  196.900   0.8937  197.300   1.2670  196.400   1.2610 0.8952000 1.787000 
1 1 1   19    2    4 f  103.700   0.5062  104.100   0.7164  103.300   0.7154 0.7920000 1.012000 
1 1 1   19    2    5 o  226.200   1.0220  226.100   1.4440  226.300   1.4460 -0.1952000 2.044000 
1 1 1   19    2    6 o   77.720   0.4199   77.940   0.5962   77.510   0.5913 0.4215000 0.8397000 
1 1 1   19    2    7 o   69.140   0.3944   69.100   0.5600   69.180   0.5554 -0.7987000E-01 0.7887000 
1 1 1   19    2    8 o  116.100   0.5535  116.100   0.7826  116.200   0.7829 -0.1220000 1.107000 
1 1 1   19    2    9 o  118.000   0.5612  118.700   0.7989  117.200   0.7885 1.556000 1.122000 
1 1 1   19    2   10 o  148.000   0.6850  147.800   0.9669  148.300   0.9705 -0.4698000 1.370000 
1 1 1   19    2   11 o   97.380   0.4842   97.320   0.6856   97.430   0.6840 -0.1094000 0.9685000 
1 1 1   19    2   12 f  204.700   0.9276  204.700   1.3120  204.600   1.3120 0.7507000E-01 1.855000 
1 1 1   19    2   13 o   95.640   0.4767   95.890   0.6765   95.390   0.6720 0.4974000 0.9535000 
1 1 1   19    2   14 o   61.030   0.3904   61.270   0.5520   60.790   0.5523 0.4878000 0.7809000 
1 1 1   19    2   15 o  191.400   0.8701  191.600   1.2320  191.100   1.2290 0.5396000 1.740000 
1 1 1   19    2   16 o   92.160   0.4678   92.400   0.6613   91.920   0.6619 0.4750000 0.9356000 
1 1 1   19    2   17 f   28.860   0.5704   28.520   0.8168   29.210   0.7963 -0.6888000 1.141000 
1 1 1   19    2   18 f   71.920   0.4157   71.830   0.5874   72.010   0.5885 -0.1753000 0.8315000 
1 1 1   19    2   19 o   54.650   0.4169   55.040   0.5871   54.260   0.5921 0.7743000 0.8338000 
1 1 1   19    2   20 o  130.000   0.6126  129.800   0.8662  130.100   0.8667 -0.2735000 1.225000 
1 1 1   19    2   21 o  107.600   0.5268  107.800   0.7451  107.400   0.7451 0.3855000 1.054000 
1 1 1   19    2   22 f   94.070   0.4830   94.030   0.6825   94.110   0.6836 -0.8529000E-01 0.9660000 
1 1 1   19    2   23 o  125.900   0.5981  126.500   0.8497  125.400   0.8421 1.047000 1.196000 
1 1 1   19    2   24 o   27.520   0.6635   28.570   0.9149   26.470   0.9613 2.094000 1.327000 
1 1 1   19    2   25 o  109.500   0.5358  109.000   0.7552  109.900   0.7602 -0.8720000 1.072000 
1 1 1   19    2   26 o   54.320   0.4270   54.290   0.6069   54.360   0.6007 -0.7293000E-01 0.8540000 
1 1 1   19    2   27 o  124.500   0.5923  124.000   0.8333  125.000   0.8419 -1.004000 1.185000 
1 1 1   19    2   28 o  103.600   0.5155  104.000   0.7323  103.100   0.7258 0.8676000 1.031000 
1 1 1   19    2   29 o  140.100   0.6563  139.700   0.9266  140.400   0.9297 -0.6996000 1.313000 
1 1 1   19    2   30 o   91.310   0.4779   91.660   0.6774   90.960   0.6744 0.7042000 0.9559000 
1 1 1   19    2   31 o   32.870   0.5843   33.290   0.8087   32.440   0.8435 0.8508000 1.169000 
1 1 1   19    2   32 o   58.230   0.4350   58.350   0.6118   58.100   0.6186 0.2489000 0.8700000 
1 1 1   19    2   33 o   91.800   0.4820   91.920   0.6816   91.690   0.6816 0.2297000 0.9640000 
1 1 1   19    2   34 f   30.410   0.6189   30.070   0.8816   30.760   0.8689 -0.6892000 1.238000 
1 1 1   19    2   35 o   56.440   0.4380   56.760   0.6167   56.110   0.6222 0.6518000 0.8760000 
1 1 1   19    2   36 o   20.520   0.8134   20.410   1.1970   20.630   1.1010 -0.2152000 1.627000 
1 1 1   19    2   37 o   37.510   0.5054   37.490   0.7560   37.530   0.6710 -0.4037000E-01 1.011000 
1 1 1   19    2   38 o   38.230   0.4941   39.030   0.7201   37.440   0.6766 1.589000 0.9881000 
1 1 1   19    2   39 o   19.570   0.9442   17.800   1.4340   21.340   1.2290 -3.538000 1.888000 
1 1 1   19    2   40 o   81.530   0.4622   80.260   0.6503   82.800   0.6571 -2.538000 0.9245000 
1 1 1   19    2   41 o   34.390   0.6439   31.690   0.8735   37.080   0.9464 -5.391000 1.288000 
1 1 1   19    2   42 o   32.290   0.5955   31.390   0.8557   33.180   0.8284 -1.794000 1.191000 
1 1 1   19    2   43 o   30.150   0.6406   30.970   0.8877   29.340   0.9240 1.627000 1.281000 
1 1 1   19    2   44 o   41.760   0.4963   41.700   0.6601   41.820   0.7412 -0.1223000 0.9925000 
1 1 1   19    2   45 o   27.150   0.6988   28.450   0.8866   25.840   1.0800 2.611000 1.398000 
1 1 1   19    2   46 o   22.000   0.8104   21.810   1.1010   22.180   1.1900 -0.3611000 1.621000 
1 1 1   19    2   47 o   69.330   0.5529   68.940   0.9153   69.710   0.6206 -0.7649000 1.106000 
1 1 1   19    2   48 o   27.580   0.9533  ?   ?    27.580   0.9533      ?      ? 
1 1 1   19    2   49 o   10.140   2.0640   11.480   3.1850   8.7930   2.6270 2.690000 4.128000 
1 1 1   19    2   50 o   23.320   1.1760  ?   ?    23.320   1.1760      ?      ? 
1 1 1   19    2   51 f   30.370   0.5879   30.330   0.8424   30.410   0.8203 -0.8554000E-01 1.176000 
1 1 1   19    2   52 o   3.9940   1.3580   4.0590   1.9490   3.9290   1.8920 0.1292000 2.716000 
1 1 1   19    2   53 o   30.280   0.6798   31.150   0.8786   29.410   1.0380 1.742000 1.360000 
1 1 1   19    2   54 o   18.650   0.8838   19.270   1.1330   18.030   1.3570 1.243000 1.768000 
1 1 1   19    2   55 o   20.880   0.7350   19.600   1.1080   22.150   0.9662 -2.559000 1.470000 
1 1 1   19    2   56 o   10.580   1.7440   11.950   2.8220   9.2200   2.0520 2.731000 3.489000 
1 1 1   19    2   57 o   9.3140   2.2980   8.2070   2.9130   10.420   3.5560 -2.214000 4.597000 
1 1 1   19    2   58 o   6.3680   1.9640   6.9880   2.8340   5.7480   2.7190 1.240000 3.927000 
1 1 1   19    2   59 o   11.750   2.7240   11.750   2.7240  ?   ?       ?      ? 
1 1 1   19    2   60 o   5.9090   1.7880   7.1390   2.8370   4.6790   2.1760 2.460000 3.575000 
1 1 1   19    2   61 o   7.7150   1.9450   9.2820   2.9740   6.1480   2.5070 3.133000 3.890000 
1 1 1   19    3    0 o   53.750   0.5267   53.750   0.5267   53.750   0.5267 0.000000 0.000000 
1 1 1   19    3    1 o  106.700   0.5152  106.900   0.7312  106.500   0.7260 0.4125000 1.030000 
1 1 1   19    3    2 o  176.200   0.8038  176.500   1.1390  175.800   1.1350 0.6671000 1.608000 
1 1 1   19    3    3 o   90.840   0.4605   89.970   0.6462   91.720   0.6563 -1.757000 0.9210000 
1 1 1   19    3    4 o  114.700   0.5482  114.300   0.7722  115.100   0.7782 -0.8445000 1.096000 
1 1 1   19    3    5 o   91.590   0.4623   91.170   0.6476   92.010   0.6599 -0.8451000 0.9246000 
1 1 1   19    3    6 o   58.190   0.3813   58.080   0.5351   58.290   0.5434 -0.2162000 0.7627000 
1 1 1   19    3    7 o  179.600   0.8185  178.600   1.1520  180.600   1.1640 -1.928000 1.637000 
1 1 1   19    3    8 o  109.500   0.5272  109.200   0.7429  109.800   0.7483 -0.5909000 1.054000 
1 1 1   19    3    9 o   94.700   0.5115   94.120   0.7712   95.270   0.6721 -1.147000 1.023000 
1 1 1   19    3   10 o  125.200   0.5910  125.600   0.8377  124.900   0.8339 0.6635000 1.182000 
1 1 1   19    3   11 o  118.600   0.5646  118.400   0.7972  118.700   0.7996 -0.2697000 1.129000 
1 1 1   19    3   12 o  147.900   0.6844  148.100   0.9683  147.800   0.9674 0.2592000 1.369000 
1 1 1   19    3   13 o   52.740   0.3857   52.870   0.5488   52.620   0.5422 0.2530000 0.7714000 
1 1 1   19    3   14 o   74.140   0.4136   74.220   0.5860   74.050   0.5837 0.1771000 0.8272000 
1 1 1   19    3   15 f  114.100   0.5485  114.600   0.7790  113.500   0.7723 1.076000 1.097000 
1 1 1   19    3   16 o   77.710   0.4269   78.830   0.6061   76.590   0.6012 2.237000 0.8537000 
1 1 1   19    3   17 o   82.560   0.4417   82.800   0.6211   82.320   0.6281 0.4723000 0.8833000 
1 1 1   19    3   18 o  102.800   0.5058  102.700   0.7141  102.800   0.7165 -0.7471000E-01 1.012000 
1 1 1   19    3   19 f   88.850   0.4632   89.450   0.6582   88.260   0.6520 1.193000 0.9265000 
1 1 1   19    3   20 o  137.600   0.6431  137.400   0.9082  137.800   0.9108 -0.3470000 1.286000 
1 1 1   19    3   21 o   85.610   0.4543   85.510   0.6439   85.710   0.6410 -0.1967000 0.9086000 
1 1 1   19    3   22 f  125.500   0.5943  124.600   0.8354  126.400   0.8456 -1.775000 1.189000 
1 1 1   19    3   23 o   65.100   0.4246   65.520   0.5989   64.670   0.6019 0.8457000 0.8491000 
1 1 1   19    3   24 o  136.600   0.6408  136.800   0.9081  136.300   0.9042 0.4982000 1.282000 
1 1 1   19    3   25 o   58.700   0.4274   59.130   0.6041   58.280   0.6048 0.8544000 0.8549000 
1 1 1   19    3   26 o   90.340   0.4719   90.010   0.6645   90.660   0.6701 -0.6460000 0.9437000 
1 1 1   19    3   27 o  113.800   0.5510  113.600   0.7778  113.900   0.7805 -0.3736000 1.102000 
1 1 1   19    3   28 o   84.170   0.4557   84.330   0.6463   84.010   0.6425 0.3237000 0.9113000 
1 1 1   19    3   29 o   35.330   0.5782   35.360   0.7801   35.310   0.8536 0.5467000E-01 1.156000 
1 1 1   19    3   30 o   67.900   0.4375   67.720   0.6182   68.080   0.6192 -0.3633000 0.8749000 
1 1 1   19    3   31 o  117.000   0.5683  116.900   0.8017  117.200   0.8058 -0.3119000 1.137000 
1 1 1   19    3   32 o   61.480   0.4315   61.890   0.6099   61.070   0.6105 0.8200000 0.8629000 
1 1 1   19    3   33 o   58.630   0.4344   58.480   0.6156   58.790   0.6132 -0.3105000 0.8689000 
1 1 1   19    3   34 o   57.510   0.4140   57.210   0.6117   57.810   0.5579 -0.6003000 0.8279000 
1 1 1   19    3   35 o   16.580   1.0720   15.040   1.6990   18.130   1.3060 -3.091000 2.143000 
1 1 1   19    3   36 o   31.620   0.6107   31.710   0.8531   31.530   0.8740 0.1812000 1.221000 
1 1 1   19    3   37 o   29.940   0.6287   29.460   0.9153   30.410   0.8621 -0.9573000 1.257000 
1 1 1   19    3   38 o   32.510   0.6220   33.400   0.9044   31.630   0.8541 1.767000 1.244000 
1 1 1   19    3   39 o   44.670   0.4821   45.300   0.6783   44.040   0.6852 1.256000 0.9642000 
1 1 1   19    3   40 o   47.510   0.5956   48.130   0.9090   46.900   0.7697 1.227000 1.191000 
1 1 1   19    3   41 o   49.280   0.4994   49.670   0.6619   48.900   0.7480 0.7606000 0.9988000 
1 1 1   19    3   42 o   40.240   0.5166   39.950   0.7271   40.520   0.7339 -0.5760000 1.033000 
1 1 1   19    3   43 o   5.7380   1.7500   5.9790   2.5250   5.4980   2.4230 0.4802000 3.499000 
1 1 1   19    3   44 o   28.100   0.6943   28.320   0.9611   27.870   1.0020 0.4523000 1.389000 
1 1 1   19    3   45 o   72.260   0.5006   71.540   0.7718   72.990   0.6378 -1.454000 1.001000 
1 1 1   19    3   46 o   5.9870   1.8040   6.3870   2.6510   5.5870   2.4480 0.8001000 3.608000 
1 1 1   19    3   47 o   36.110   0.6986   35.760   1.1500   36.450   0.7940 -0.6941000 1.397000 
1 1 1   19    3   48 o   18.120   1.2680   20.030   1.9240   16.210   1.6530 3.816000 2.536000 
1 1 1   19    3   49 o   20.420   1.0230   21.500   1.5790   19.340   1.3020 2.159000 2.046000 
1 1 1   19    3   50 o   11.840   1.6450   12.530   2.1480   11.150   2.4920 1.387000 3.291000 
1 1 1   19    3   51 o   13.650   1.3070   12.530   2.0770   14.780   1.5860 -2.243000 2.613000 
1 1 1   19    3   52 o   16.700   0.9921   17.160   1.3960   16.240   1.4100 0.9168000 1.984000 
1 1 1   19    3   53 o   14.640   1.2580   15.770   1.6410   13.510   1.9070 2.260000 2.516000 
1 1 1   19    3   54 o   23.410   0.7271   23.610   0.9539   23.220   1.0980 0.3977000 1.454000 
1 1 1   19    3   55 o   16.460   0.9522   14.600   1.4820   18.320   1.1960 -3.718000 1.904000 
1 1 1   19    3   56 o   16.020   1.2420   16.870   2.0200   15.160   1.4440 1.714000 2.483000 
1 1 1   19    3   57 o   9.1500   2.0400   8.9340   2.9930   9.3660   2.7740 -0.4322000 4.081000 
1 1 1   19    3   58 f   5.9670   1.8160   7.5520   2.8950   4.3820   2.1940 3.169000 3.632000 
1 1 1   19    3   59 o   6.1500   2.6720   6.1500   2.6720  ?   ?       ?      ? 
1 1 1   19    3   60 o   13.870   1.6080   12.930   2.4660   14.820   2.0650 -1.883000 3.216000 
1 1 1   19    3   61 o   12.310   1.6730   11.180   2.8110   13.440   1.8160 -2.261000 3.346000 
1 1 1   19    4    0 o   84.490   0.6209   84.490   0.6209   84.490   0.6209 0.000000 0.000000 
1 1 1   19    4    1 o   99.370   0.4865   99.390   0.6882   99.350   0.6879 0.4889000E-01 0.9730000 
1 1 1   19    4    2 o  232.400   1.0480  232.600   1.4840  232.100   1.4810 0.4689000 2.097000 
1 1 1   19    4    3 o  142.400   0.6610  141.900   0.9315  142.900   0.9381 -0.9607000 1.322000 
1 1 1   19    4    4 o  146.200   0.6772  145.700   0.9544  146.800   0.9610 -1.054000 1.354000 
1 1 1   19    4    5 o  116.500   0.5553  116.100   0.7835  117.000   0.7872 -0.8936000 1.111000 
1 1 1   19    4    6 o   84.180   0.4376   84.750   0.6251   83.600   0.6125 1.146000 0.8752000 
1 1 1   19    4    7 o   9.9740   1.3730   9.0230   2.1240   10.930   1.7390 -1.902000 2.745000 
1 1 1   19    4    8 o   84.450   0.4385   84.060   0.6185   84.840   0.6219 -0.7827000 0.8770000 
1 1 1   19    4    9 o   91.750   0.4653   91.450   0.6573   92.040   0.6589 -0.5897000 0.9307000 
1 1 1   19    4   10 o   99.650   0.4936  100.600   0.7036   98.740   0.6925 1.808000 0.9872000 
1 1 1   19    4   11 o   46.890   0.3900   46.910   0.5466   46.860   0.5565 0.5061000E-01 0.7800000 
1 1 1   19    4   12 o   38.100   0.4328   37.610   0.6242   38.600   0.5997 -0.9966000 0.8656000 
1 1 1   19    4   13 o  107.500   0.5215  107.200   0.7361  107.800   0.7391 -0.5437000 1.043000 
1 1 1   19    4   14 o  100.100   0.4950  100.300   0.7006   99.920   0.6993 0.4190000 0.9899000 
1 1 1   19    4   15 f   49.020   0.4055   48.920   0.5813   49.130   0.5654 -0.2154000 0.8110000 
1 1 1   19    4   16 o   89.340   0.4591   90.790   0.6565   87.890   0.6421 2.893000 0.9183000 
1 1 1   19    4   17 o   24.330   0.6374   26.090   0.8333   22.570   0.9649 3.521000 1.275000 
1 1 1   19    4   18 o  116.100   0.5554  116.200   0.7853  116.100   0.7855 0.1541000 1.111000 
1 1 1   19    4   19 o   32.160   0.5489   31.720   0.7807   32.590   0.7719 -0.8682000 1.098000 
1 1 1   19    4   20 o  111.900   0.5439  112.300   0.7722  111.500   0.7663 0.7702000 1.088000 
1 1 1   19    4   21 o   28.740   0.6072   28.920   0.8599   28.550   0.8576 0.3710000 1.214000 
1 1 1   19    4   22 o  116.900   0.5619  117.200   0.7965  116.500   0.7928 0.7244000 1.124000 
1 1 1   19    4   23 o  115.700   0.5585  115.200   0.7870  116.100   0.7926 -0.8894000 1.117000 
1 1 1   19    4   24 o  170.200   0.7802  169.900   1.1010  170.400   1.1060 -0.5085000 1.560000 
1 1 1   19    4   25 o   46.600   0.4533   46.480   0.6441   46.720   0.6379 -0.2429000 0.9065000 
1 1 1   19    4   26 o  135.800   0.6362  135.700   0.8990  135.900   0.9006 -0.2224000 1.272000 
1 1 1   19    4   27 o   90.850   0.5114   90.310   0.6687   91.380   0.7739 -1.071000 1.023000 
1 1 1   19    4   28 o   88.220   0.4676   88.420   0.6635   88.020   0.6591 0.4003000 0.9352000 
1 1 1   19    4   29 o   88.250   0.4693   88.040   0.6650   88.470   0.6624 -0.4345000 0.9386000 
1 1 1   19    4   30 o   27.170   0.6845   26.430   0.9836   27.920   0.9522 -1.484000 1.369000 
1 1 1   19    4   31 o   84.710   0.4417   84.350   0.6559   85.080   0.5918 -0.7270000 0.8835000 
1 1 1   19    4   32 o   54.580   0.4246   54.430   0.6355   54.730   0.5631 -0.3050000 0.8491000 
1 1 1   19    4   33 o   39.160   0.5490   39.700   0.7261   38.620   0.8238 1.082000 1.098000 
1 1 1   19    4   34 o   73.850   0.4452   73.400   0.6293   74.300   0.6298 -0.9032000 0.8903000 
1 1 1   19    4   35 o   40.110   0.5157   40.230   0.7274   39.990   0.7312 0.2415000 1.031000 
1 1 1   19    4   36 o   51.740   0.4496   51.350   0.6299   52.140   0.6418 -0.7824000 0.8992000 
1 1 1   19    4   37 o   19.420   0.9349   20.150   1.2540   18.680   1.3870 1.469000 1.870000 
1 1 1   19    4   38 o   6.2700   1.7650   7.9310   2.7960   4.6090   2.1560 3.322000 3.531000 
1 1 1   19    4   39 o   42.150   0.4994   41.880   0.7126   42.410   0.6999 -0.5369000 0.9988000 
1 1 1   19    4   40 o   20.100   0.9338   18.950   1.3850   21.250   1.2520 -2.303000 1.868000 
1 1 1   19    4   41 o   77.850   0.4595   78.410   0.6503   77.280   0.6494 1.125000 0.9190000 
1 1 1   19    4   42 o   39.690   0.5921   39.570   0.9245   39.800   0.7399 -0.2299000 1.184000 
1 1 1   19    4   43 o   15.090   1.5010   13.810   2.5250   16.360   1.6220 -2.547000 3.001000 
1 1 1   19    4   44 f   32.140   0.7483   32.890   1.1010   31.390   1.0140 1.497000 1.497000 
1 1 1   19    4   45 o   42.610   0.6518   42.760   1.0890   42.460   0.7163 0.2991000 1.304000 
1 1 1   19    4   46 o   36.220   0.6433   36.420   1.0050   36.020   0.8034 0.4015000 1.287000 
1 1 1   19    4   47 o   25.700   0.8424   26.280   1.2980   25.130   1.0740 1.152000 1.685000 
1 1 1   19    4   48 o   6.4800   1.7710   8.0220   2.7180   4.9370   2.2710 3.084000 3.542000 
1 1 1   19    4   49 o   19.770   0.8980   18.550   1.3240   20.980   1.2130 -2.427000 1.796000 
1 1 1   19    4   50 o   18.690   1.0400   17.190   1.4890   20.190   1.4540 -3.004000 2.081000 
1 1 1   19    4   51 o   15.970   1.0920   15.890   1.6240   16.040   1.4600 -0.1497000 2.183000 
1 1 1   19    4   52 o   8.8180   1.7540   9.3470   2.4700   8.2890   2.4890 1.058000 3.507000 
1 1 1   19    4   53 o   22.870   0.8279   23.300   1.1880   22.440   1.1540 0.8629000 1.656000 
1 1 1   19    4   54 o   7.1630   1.6950   5.9220   2.3770   8.4050   2.4150 -2.483000 3.389000 
1 1 1   19    4   55 f   24.220   0.6823   22.980   1.0040   25.460   0.9246 -2.479000 1.365000 
1 1 1   19    4   56 o   10.090   1.8550   11.230   2.8940   8.9560   2.3230 2.270000 3.710000 
1 1 1   19    4   57 o   8.9260   1.8020   10.670   2.8340   7.1860   2.2260 3.481000 3.604000 
1 1 1   19    4   58 o   6.0280   1.7270   4.3030   2.1060   7.7530   2.7370 -3.450000 3.453000 
1 1 1   19    4   59 o   7.6770   2.9340   7.6770   2.9340  ?   ?       ?      ? 
1 1 1   19    4   60 o   9.6970   2.2310   8.5710   2.9530   10.820   3.3440 -2.252000 4.461000 
1 1 1   19    4   61 o   18.630   1.4030   20.050   1.5660   17.220   2.3280 2.831000 2.806000 
1 1 1   19    5    0 o   82.120   0.6054   82.120   0.6054   82.120   0.6054 0.000000 0.000000 
1 1 1   19    5    1 f   25.860   0.5387   25.720   0.7684   26.010   0.7552 -0.2908000 1.077000 
1 1 1   19    5    2 o  220.000   0.9946  219.700   1.4050  220.400   1.4080 -0.7164000 1.989000 
1 1 1   19    5    3 o  185.100   0.8426  184.600   1.1890  185.500   1.1940 -0.8301000 1.685000 
1 1 1   19    5    4 o  111.200   0.5359  111.300   0.7595  111.100   0.7562 0.2843000 1.072000 
1 1 1   19    5    5 o  119.800   0.5689  119.900   0.8059  119.600   0.8032 0.2388000 1.138000 
1 1 1   19    5    6 o  105.900   0.5144  104.900   0.7210  106.800   0.7340 -1.939000 1.029000 
1 1 1   19    5    7 o  121.700   0.5763  121.600   0.8128  121.800   0.8173 -0.2523000 1.153000 
1 1 1   19    5    8 o   41.120   0.4223   41.480   0.5849   40.750   0.6093 0.7333000 0.8446000 
1 1 1   19    5    9 o   15.400   0.9252   14.560   1.3300   16.240   1.2860 -1.680000 1.850000 
1 1 1   19    5   10 o   92.530   0.4692   92.940   0.6663   92.110   0.6609 0.8366000 0.9385000 
1 1 1   19    5   11 o  113.000   0.5417  112.900   0.7645  113.100   0.7676 -0.2175000 1.083000 
1 1 1   19    5   12 o  111.100   0.5343  110.900   0.7557  111.300   0.7555 -0.4344000 1.069000 
1 1 1   19    5   13 o  133.700   0.6253  134.100   0.8862  133.300   0.8825 0.7633000 1.251000 
1 1 1   19    5   14 o  150.700   0.6967  150.500   0.9838  150.800   0.9866 -0.2825000 1.393000 
1 1 1   19    5   15 o  117.900   0.6087  117.200   0.7930  118.500   0.9236 -1.299000 1.217000 
1 1 1   19    5   16 o   83.410   0.4449   83.130   0.6247   83.690   0.6337 -0.5605000 0.8898000 
1 1 1   19    5   17 o   42.870   0.4319   44.110   0.6014   41.630   0.6200 2.482000 0.8637000 
1 1 1   19    5   18 o   67.640   0.4170   66.810   0.5882   68.480   0.5914 -1.664000 0.8341000 
1 1 1   19    5   19 f  170.300   0.7808  171.500   1.1120  169.100   1.0970 2.400000 1.562000 
1 1 1   19    5   20 o   72.280   0.4285   72.450   0.6113   72.100   0.6007 0.3499000 0.8570000 
1 1 1   19    5   21 o  105.900   0.5208  106.800   0.7437  105.000   0.7292 1.780000 1.042000 
1 1 1   19    5   22 o  144.100   0.6704  144.400   0.9505  143.800   0.9456 0.6441000 1.341000 
1 1 1   19    5   23 o   39.010   0.5076   38.150   0.7219   39.860   0.7139 -1.701000 1.015000 
1 1 1   19    5   24 o  156.700   0.7235  156.200   1.0190  157.100   1.0270 -0.9331000 1.447000 
1 1 1   19    5   25 o   48.420   0.4426   47.560   0.6311   49.290   0.6206 -1.725000 0.8851000 
1 1 1   19    5   26 o   89.270   0.4667   89.790   0.6588   88.750   0.6612 1.046000 0.9334000 
1 1 1   19    5   27 o  101.100   0.5061  101.400   0.7190  100.900   0.7125 0.5774000 1.012000 
1 1 1   19    5   28 o   58.080   0.4027   58.010   0.5931   58.150   0.5448 -0.1329000 0.8054000 
1 1 1   19    5   29 o   50.430   0.4224   50.180   0.6247   50.680   0.5687 -0.5045000 0.8448000 
1 1 1   19    5   30 o   26.400   0.7115   26.500   1.1320   26.290   0.8628 0.2070000 1.423000 
1 1 1   19    5   31 o   75.520   0.4466   75.120   0.6250   75.920   0.6382 -0.8038000 0.8933000 
1 1 1   19    5   32 o   59.110   0.4386   58.920   0.6192   59.290   0.6212 -0.3709000 0.8772000 
1 1 1   19    5   33 o   32.130   0.6064   32.710   0.8477   31.560   0.8673 1.151000 1.213000 
1 1 1   19    5   34 o  102.000   0.5177  101.700   0.7323  102.400   0.7319 -0.7663000 1.035000 
1 1 1   19    5   35 o   88.380   0.4801   88.130   0.6797   88.630   0.6783 -0.5028000 0.9603000 
1 1 1   19    5   36 o   47.250   0.4653   47.940   0.6484   46.560   0.6675 1.378000 0.9305000 
1 1 1   19    5   37 o   19.980   0.9199   19.580   1.3460   20.380   1.2540 -0.8033000 1.840000 
1 1 1   19    5   38 o   21.270   0.8620   20.860   1.2570   21.670   1.1800 -0.8174000 1.724000 
1 1 1   19    5   39 o   29.330   0.7440   30.420   1.1520   28.230   0.9421 2.187000 1.488000 
1 1 1   19    5   40 o   23.930   1.0450   25.000   1.7150   22.860   1.1960 2.140000 2.091000 
1 1 1   19    5   41 o   68.030   0.4955   68.290   0.7677   67.760   0.6267 0.5299000 0.9910000 
1 1 1   19    5   42 o   28.380   0.7742   29.180   1.1960   27.580   0.9829 1.596000 1.548000 
1 1 1   19    5   43 o   17.230   1.1640   17.430   1.7100   17.030   1.5790 0.4085000 2.327000 
1 1 1   19    5   44 f   8.3640   2.0760   7.4470   3.1680   9.2810   2.6840 -1.834000 4.152000 
1 1 1   19    5   45 o   13.360   1.6760   14.710   2.4410   12.000   2.2980 2.706000 3.353000 
1 1 1   19    5   46 o   13.880   1.8650   16.420   2.5230   11.350   2.7460 5.070000 3.729000 
1 1 1   19    5   47 o   33.190   0.6125   31.670   0.9099   34.710   0.8202 -3.049000 1.225000 
1 1 1   19    5   48 o   33.710   0.5950   33.790   0.8467   33.630   0.8363 0.1570000 1.190000 
1 1 1   19    5   49 f   8.0820   1.8790   9.1080   2.6860   7.0550   2.6270 2.053000 3.757000 
1 1 1   19    5   50 o   15.650   1.0870   14.790   1.5900   16.500   1.4840 -1.706000 2.175000 
1 1 1   19    5   51 o   4.3080   1.4370   4.5230   2.0910   4.0920   1.9710 0.4307000 2.873000 
1 1 1   19    5   52 o   15.970   1.0630   15.920   1.5340   16.030   1.4730 -0.1092000 2.127000 
1 1 1   19    5   53 o   10.930   1.5640   8.6200   2.5810   13.250   1.7660 -4.626000 3.128000 
1 1 1   19    5   54 o   12.510   1.2760   12.270   1.8450   12.740   1.7630 -0.4658000 2.552000 
1 1 1   19    5   55 o   20.420   0.7799   20.210   1.1740   20.630   1.0270 -0.4125000 1.560000 
1 1 1   19    5   56 o   7.0690   1.8210   6.6740   2.8100   7.4640   2.3160 -0.7901000 3.642000 
1 1 1   19    5   57 o   8.2670   1.7860   7.4050   2.8560   9.1290   2.1440 -1.724000 3.571000 
1 1 1   19    5   58 o   12.090   1.6730   16.370   1.8730   7.8040   2.7720 8.571000 3.345000 
1 1 1   19    5   59 o   21.390   1.0430   20.500   1.5830   22.280   1.3590 -1.788000 2.087000 
1 1 1   19    5   60 o   9.3000   1.9560   9.2180   2.9680   9.3830   2.5490 -0.1649000 3.913000 
1 1 1   19    5   61 o   18.290   1.4010   18.290   1.6700   18.300   2.2500 -0.1341000E-01 2.801000 
1 1 1   19    6    0 o   57.790   0.5284   57.790   0.5284   57.790   0.5284 0.000000 0.000000 
1 1 1   19    6    1 o   67.200   0.4571   67.460   0.6560   66.930   0.6367 0.5275000 0.9142000 
1 1 1   19    6    2 o   68.910   0.4000   68.930   0.5677   68.900   0.5637 0.2857000E-01 0.8000000 
1 1 1   19    6    3 o  201.400   0.9136  201.000   1.2890  201.900   1.2950 -0.9249000 1.827000 
1 1 1   19    6    4 o  136.400   0.6365  136.700   0.9033  136.100   0.8969 0.6193000 1.273000 
1 1 1   19    6    5 o   10.700   1.3090   10.770   1.9030   10.640   1.7970 0.1228000 2.617000 
1 1 1   19    6    6 f   23.650   0.6129   24.290   0.8696   23.010   0.8640 1.279000 1.226000 
1 1 1   19    6    7 o  103.600   0.5070  104.500   0.7243  102.600   0.7095 1.997000 1.014000 
1 1 1   19    6    8 o   77.410   0.4254   77.000   0.6044   77.810   0.5989 -0.8039000 0.8508000 
1 1 1   19    6    9 o  252.900   1.1390  252.800   1.6110  253.000   1.6120 -0.2108000 2.279000 
1 1 1   19    6   10 o   77.020   0.4245   77.490   0.6062   76.550   0.5943 0.9393000 0.8489000 
1 1 1   19    6   11 o   95.560   0.4782   94.830   0.6699   96.290   0.6826 -1.459000 0.9564000 
1 1 1   19    6   12 o   44.800   0.4076   45.170   0.5812   44.430   0.5716 0.7302000 0.8152000 
1 1 1   19    6   13 o  122.100   0.5792  121.900   0.8182  122.300   0.8200 -0.3978000 1.158000 
1 1 1   19    6   14 o  225.200   1.0180  225.600   1.4410  224.900   1.4370 0.6695000 2.035000 
1 1 1   19    6   15 o   44.030   0.4653   43.620   0.7093   44.450   0.6023 -0.8267000 0.9305000 
1 1 1   19    6   16 o  146.400   0.6797  146.200   0.9598  146.600   0.9628 -0.3780000 1.359000 
1 1 1   19    6   17 o   50.600   0.4224   50.550   0.5813   50.660   0.6130 -0.1086000 0.8448000 
1 1 1   19    6   18 o   90.680   0.4722   90.220   0.6649   91.140   0.6705 -0.9243000 0.9443000 
1 1 1   19    6   19 o  181.500   0.8289  181.400   1.1710  181.700   1.1740 -0.2299000 1.658000 
1 1 1   19    6   20 o   59.300   0.4176   59.500   0.5843   59.100   0.5969 0.4056000 0.8353000 
1 1 1   19    6   21 o   78.090   0.4399   77.250   0.6169   78.940   0.6273 -1.690000 0.8798000 
1 1 1   19    6   22 o  130.300   0.6152  129.000   0.8608  131.700   0.8791 -2.721000 1.230000 
1 1 1   19    6   23 o   84.790   0.4989   83.270   0.7531   86.300   0.6546 -3.024000 0.9978000 
1 1 1   19    6   24 o   99.430   0.5029   98.690   0.7050  100.200   0.7174 -1.475000 1.006000 
1 1 1   19    6   25 o   33.160   0.5368   33.950   0.7779   32.380   0.7398 1.574000 1.074000 
1 1 1   19    6   26 o   54.200   0.4031   54.650   0.5928   53.750   0.5464 0.8958000 0.8062000 
1 1 1   19    6   27 o   38.700   0.4844   38.580   0.7204   38.820   0.6476 -0.2423000 0.9687000 
1 1 1   19    6   28 o   24.540   0.7450   26.350   0.9633   22.730   1.1370 3.623000 1.490000 
1 1 1   19    6   29 o   12.940   1.5120   15.830   1.5930   10.050   2.5700 5.776000 3.024000 
1 1 1   19    6   30 o   38.240   0.5233   37.960   0.7379   38.510   0.7423 -0.5504000 1.047000 
1 1 1   19    6   31 o   25.060   0.7242   24.460   1.0360   25.650   1.0120 -1.195000 1.448000 
1 1 1   19    6   32 o  111.200   0.5484  110.900   0.7731  111.500   0.7782 -0.6443000 1.097000 
1 1 1   19    6   33 o   36.360   0.5497   37.420   0.7513   35.300   0.8025 2.119000 1.099000 
1 1 1   19    6   34 o   90.500   0.4850   90.430   0.6876   90.570   0.6841 -0.1455000 0.9699000 
1 1 1   19    6   35 o   87.790   0.4755   86.420   0.6657   89.170   0.6791 -2.747000 0.9509000 
1 1 1   19    6   36 o   22.680   1.0360   23.220   1.6910   22.140   1.1970 1.086000 2.072000 
1 1 1   19    6   37 o   37.920   0.6339   38.940   0.9331   36.890   0.8582 2.055000 1.268000 
1 1 1   19    6   38 o   7.0630   1.9670   6.8920   2.8900   7.2330   2.6700 -0.3403000 3.935000 
1 1 1   19    6   39 o   10.670   1.8720   8.4420   3.0960   12.900   2.1080 -4.456000 3.745000 
1 1 1   19    6   40 f   16.420   1.5730   18.080   1.9030   14.760   2.5060 3.324000 3.146000 
1 1 1   19    6   41 o   62.000   0.4609   62.130   0.6790   61.870   0.6234 0.2652000 0.9218000 
1 1 1   19    6   42 o   30.340   0.7523   32.220   1.1380   28.470   0.9839 3.753000 1.505000 
1 1 1   19    6   43 o   14.900   1.5430   17.780   2.0590   12.010   2.2990 5.770000 3.086000 
1 1 1   19    6   44 o   60.730   0.5114   60.730   0.8017   60.730   0.6351 -0.7629000E-04 1.023000 
1 1 1   19    6   45 o   14.680   1.3610   14.910   1.9090   14.460   1.9420 0.4493000 2.723000 
1 1 1   19    6   46 o   27.260   0.8365   27.930   1.1460   26.590   1.2190 1.343000 1.673000 
1 1 1   19    6   47 o   24.120   0.8169   24.470   1.1640   23.760   1.1460 0.7155000 1.634000 
1 1 1   19    6   48 o   7.5360   1.8880   6.4160   2.6240   8.6550   2.7160 -2.239000 3.777000 
1 1 1   19    6   49 o   13.640   1.4920   12.630   2.4160   14.660   1.7500 -2.027000 2.984000 
1 1 1   19    6   50 o   12.850   1.4850   12.580   2.2890   13.130   1.8930 -0.5507000 2.970000 
1 1 1   19    6   51 o   7.3400   1.5540   10.110   2.2620   4.5680   2.1320 5.545000 3.109000 
1 1 1   19    6   52 o   10.130   1.5990   10.790   2.0400   9.4700   2.4620 1.317000 3.197000 
1 1 1   19    6   53 o   3.8180   1.3090   3.5070   1.7210   4.1290   1.9740 -0.6224000 2.619000 
1 1 1   19    6   54 o   4.6170   1.4710   4.0340   1.9360   5.2000   2.2160 -1.166000 2.943000 
1 1 1   19    6   55 o   19.320   0.8373   18.930   1.3140   19.700   1.0380 -0.7702000 1.675000 
1 1 1   19    6   56 o   7.1450   1.5700   6.3070   2.2250   7.9830   2.2150 -1.676000 3.140000 
1 1 1   19    6   57 o   11.270   1.7070   9.1330   2.9290   13.410   1.7560 -4.279000 3.415000 
1 1 1   19    6   58 o   7.1540   1.8000   6.7830   2.7420   7.5260   2.3330 -0.7432000 3.600000 
1 1 1   19    6   59 o   12.990   1.7290   13.040   2.5310   12.940   2.3560 0.1032000 3.458000 
1 1 1   19    6   60 f   12.850   1.6780   10.440   2.9040   15.270   1.6840 -4.831000 3.357000 
1 1 1   19    6   61 o   11.030   1.7560   10.990   2.7370   11.070   2.2010 -0.8054000E-01 3.512000 
1 1 1   19    7    0 o   45.150   0.5531   45.150   0.5531   45.150   0.5531 0.000000 0.000000 
1 1 1   19    7    1 f  129.200   0.6541  129.400   0.8573  129.000   0.9881 0.4513000 1.308000 
1 1 1   19    7    2 o   96.210   0.4810   96.750   0.6843   95.680   0.6761 1.069000 0.9620000 
1 1 1   19    7    3 o  144.200   0.6700  144.300   0.9477  144.200   0.9473 0.9171000E-01 1.340000 
1 1 1   19    7    4 o   52.960   0.3951   51.920   0.5587   54.000   0.5588 -2.081000 0.7902000 
1 1 1   19    7    5 o  161.800   0.7436  162.500   1.0570  161.100   1.0470 1.354000 1.487000 
1 1 1   19    7    6 o   38.900   0.4320   39.060   0.6128   38.730   0.6091 0.3232000 0.8640000 
1 1 1   19    7    7 o  213.600   0.9670  213.900   1.3700  213.300   1.3650 0.6524000 1.934000 
1 1 1   19    7    8 o   58.700   0.4270   59.930   0.6411   57.460   0.5642 2.472000 0.8540000 
1 1 1   19    7    9 o  267.900   1.2050  269.200   1.7130  266.600   1.6960 2.631000 2.410000 
1 1 1   19    7   10 o  108.700   0.5277  108.900   0.7503  108.400   0.7423 0.5204000 1.055000 
1 1 1   19    7   11 o  249.800   1.1260  249.300   1.5890  250.300   1.5950 -0.9493000 2.251000 
1 1 1   19    7   12 o   48.950   0.4359   48.100   0.6670   49.790   0.5614 -1.692000 0.8719000 
1 1 1   19    7   13 o  166.300   0.7631  166.600   1.0810  165.900   1.0770 0.7494000 1.526000 
1 1 1   19    7   14 o  165.900   0.7614  165.700   1.0740  166.000   1.0790 -0.3667000 1.523000 
1 1 1   19    7   15 o  269.000   1.2100  269.800   1.7170  268.200   1.7070 1.555000 2.421000 
1 1 1   19    7   16 o  136.000   0.6368  136.400   0.9031  135.600   0.8982 0.8206000 1.274000 
1 1 1   19    7   17 o  154.000   0.7114  154.300   1.0080  153.700   1.0040 0.5765000 1.423000 
1 1 1   19    7   18 o  148.700   0.6909  148.000   0.9733  149.300   0.9810 -1.299000 1.382000 
1 1 1   19    7   19 o   60.110   0.4239   59.920   0.6017   60.300   0.5972 -0.3831000 0.8477000 
1 1 1   19    7   20 f   69.260   0.4284   68.840   0.6048   69.690   0.6069 -0.8548000 0.8568000 
1 1 1   19    7   21 o   74.250   0.4153   73.360   0.6145   75.130   0.5589 -1.774000 0.8307000 
1 1 1   19    7   22 o   88.340   0.5401   87.830   0.7618   88.840   0.7657 -1.008000 1.080000 
1 1 1   19    7   23 o  127.500   0.5749  126.700   0.8537  128.200   0.7702 -1.511000 1.150000 
1 1 1   19    7   24 o   23.330   0.7918   23.960   1.0430   22.710   1.1920 1.249000 1.584000 
1 1 1   19    7   25 o   77.880   0.4419   77.130   0.6182   78.630   0.6316 -1.503000 0.8838000 
1 1 1   19    7   26 o   89.300   0.4703   88.860   0.6626   89.740   0.6676 -0.8795000 0.9406000 
1 1 1   19    7   27 o   15.830   1.1630   15.090   1.6940   16.570   1.5950 -1.472000 2.327000 
1 1 1   19    7   28 o   91.260   0.4795   90.550   0.6733   91.960   0.6827 -1.413000 0.9589000 
1 1 1   19    7   29 o   66.740   0.4341   66.950   0.6095   66.540   0.6182 0.4096000 0.8681000 
1 1 1   19    7   30 o   19.210   0.9483   18.760   1.3680   19.660   1.3140 -0.8949000 1.897000 
1 1 1   19    7   31 o   38.010   0.5906   37.380   0.9209   38.650   0.7398 -1.269000 1.181000 
1 1 1   19    7   32 o  105.100   0.5306  105.800   0.7547  104.400   0.7461 1.415000 1.061000 
1 1 1   19    7   33 o   28.830   0.8650   26.840   1.4910   30.820   0.8780 -3.973000 1.730000 
1 1 1   19    7   34 o   57.380   0.4924   57.140   0.7614   57.620   0.6245 -0.4790000 0.9847000 
1 1 1   19    7   35 o   37.790   0.5948   37.490   0.9073   38.090   0.7694 -0.6080000 1.190000 
1 1 1   19    7   36 o   49.560   0.5295   49.840   0.8256   49.280   0.6632 0.5649000 1.059000 
1 1 1   19    7   37 o   73.990   0.4928   73.540   0.7570   74.430   0.6312 -0.8955000 0.9856000 
1 1 1   19    7   38 o   38.210   0.5698   38.150   0.8415   38.260   0.7685 -0.1081000 1.140000 
1 1 1   19    7   39 o   45.100   0.5200   44.520   0.7845   45.680   0.6826 -1.162000 1.040000 
1 1 1   19    7   40 o   41.170   0.5923   40.950   0.8270   41.400   0.8483 -0.4540000 1.185000 
1 1 1   19    7   41 o   56.510   0.5122   56.560   0.8037   56.460   0.6353 0.1014000 1.024000 
1 1 1   19    7   42 o   4.5870   1.5540   4.1770   2.0840   4.9980   2.3060 -0.8207000 3.109000 
1 1 1   19    7   43 o   48.860   0.5501   47.720   0.8714   50.000   0.6715 -2.277000 1.100000 
1 1 1   19    7   44 o   34.890   0.6144   33.860   0.9037   35.910   0.8328 -2.049000 1.229000 
1 1 1   19    7   45 f   27.590   0.7360   28.170   1.0320   27.010   1.0500 1.158000 1.472000 
1 1 1   19    7   46 o   6.6180   1.9480   6.4640   2.7470   6.7730   2.7630 -0.3090000 3.896000 
1 1 1   19    7   47 o   19.260   1.1060   18.230   1.5480   20.300   1.5820 -2.066000 2.213000 
1 1 1   19    7   48 o   12.990   1.5540   10.840   2.5140   15.130   1.8270 -4.292000 3.107000 
1 1 1   19    7   49 o   11.470   1.6550   9.6900   2.6420   13.260   1.9930 -3.568000 3.310000 
1 1 1   19    7   50 o   6.1040   1.7770   5.8750   2.4780   6.3330   2.5480 -0.4582000 3.554000 
1 1 1   19    7   51 o   15.120   1.1870   15.290   1.6730   14.960   1.6840 0.3303000 2.373000 
1 1 1   19    7   52 o   5.2960   1.6270   4.7520   2.1870   5.8400   2.4100 -1.088000 3.254000 
1 1 1   19    7   53 o   4.6270   1.4530   3.2750   1.6310   5.9780   2.4060 -2.704000 2.907000 
1 1 1   19    7   54 o   3.4520   1.2030   3.5030   1.7250   3.4020   1.6780 0.1000000 2.407000 
1 1 1   19    7   55 o   6.6300   2.4610   6.6300   2.4610  ?   ?       ?      ? 
1 1 1   19    7   56 o   6.4380   1.6240   5.0860   2.1700   7.7910   2.4170 -2.705000 3.248000 
1 1 1   19    7   57 o   10.640   1.7410   10.560   2.8750   10.730   1.9640 -0.1715000 3.482000 
1 1 1   19    7   58 o   7.2030   1.8530   6.9270   2.7710   7.4800   2.4600 -0.5521000 3.706000 
1 1 1   19    7   59 f   6.3480   1.8250   7.9000   2.9850   4.7950   2.1000 3.105000 3.650000 
1 1 1   19    7   60 o   4.1140   1.4290   4.2020   2.0710   4.0270   1.9710 0.1747000 2.859000 
1 1 1   19    7   61 o   10.510   1.8490   12.310   2.5850   8.7030   2.6460 3.611000 3.699000 
1 1 1   19    8    0 o   34.220   0.6161   34.220   0.6161   34.220   0.6161 0.000000 0.000000 
1 1 1   19    8    1 o   27.590   0.5307   27.800   0.7009   27.390   0.7969 0.4150000 1.061000 
1 1 1   19    8    2 o  138.300   0.6450  138.400   0.9139  138.200   0.9104 0.2253000 1.290000 
1 1 1   19    8    3 o  188.900   0.8601  188.600   1.2140  189.100   1.2180 -0.5295000 1.720000 
1 1 1   19    8    4 o   58.100   0.3934   58.560   0.5636   57.630   0.5489 0.9261000 0.7867000 
1 1 1   19    8    5 o  177.900   0.8132  178.400   1.1540  177.400   1.1460 1.027000 1.626000 
1 1 1   19    8    6 o   80.760   0.4392   80.820   0.6219   80.700   0.6204 0.1254000 0.8785000 
1 1 1   19    8    7 o  204.900   0.9299  204.900   1.3150  204.900   1.3150 0.4735000E-01 1.860000 
1 1 1   19    8    8 o   38.220   0.4619   38.650   0.6396   37.780   0.6664 0.8653000 0.9237000 
1 1 1   19    8    9 o  125.000   0.5918  124.500   0.8329  125.600   0.8409 -1.132000 1.184000 
1 1 1   19    8   10 f   89.240   0.4616   88.870   0.6515   89.610   0.6542 -0.7355000 0.9233000 
1 1 1   19    8   11 o  140.500   0.6546  139.900   0.9229  141.100   0.9286 -1.271000 1.309000 
1 1 1   19    8   12 o  165.600   0.7595  166.100   1.0780  165.100   1.0700 1.028000 1.519000 
1 1 1   19    8   13 o  179.500   0.8203  179.800   1.1620  179.300   1.1590 0.4872000 1.641000 
1 1 1   19    8   14 o   72.640   0.4208   72.030   0.5907   73.240   0.5996 -1.203000 0.8417000 
1 1 1   19    8   15 o  172.000   0.7887  170.600   1.1070  173.400   1.1240 -2.836000 1.577000 
1 1 1   19    8   16 o  116.200   0.5598  115.900   0.7900  116.600   0.7933 -0.6801000 1.120000 
1 1 1   19    8   17 o   72.720   0.5106   71.710   0.7152   73.720   0.7290 -2.010000 1.021000 
1 1 1   19    8   18 o  177.800   0.7722  177.800   1.1510  177.800   1.0300 -0.3944000E-01 1.544000 
1 1 1   19    8   19 o  262.100   1.1800  262.400   1.6710  261.800   1.6670 0.5960000 2.360000 
1 1 1   19    8   20 o   44.710   0.5077   44.640   0.6632   44.770   0.7689 -0.1357000 1.015000 
1 1 1   19    8   21 o  111.000   0.5420  111.100   0.7658  110.800   0.7672 0.2713000 1.084000 
1 1 1   19    8   22 o  164.000   0.7551  164.100   1.0680  163.800   1.0680 0.2946000 1.510000 
1 1 1   19    8   23 o   81.530   0.4910   82.750   0.7446   80.310   0.6403 2.443000 0.9821000 
1 1 1   19    8   24 o   64.390   0.4944   63.980   0.6909   64.800   0.7073 -0.8146000 0.9887000 
1 1 1   19    8   25 o   77.480   0.4422   77.640   0.6240   77.310   0.6268 0.3282000 0.8845000 
1 1 1   19    8   26 o   48.210   0.4896   47.200   0.7395   49.220   0.6419 -2.021000 0.9793000 
1 1 1   19    8   27 o   93.580   0.5212   92.190   0.7792   94.980   0.6926 -2.787000 1.042000 
1 1 1   19    8   28 o  111.300   0.5920  111.100   0.8951  111.500   0.7751 -0.4065000 1.184000 
1 1 1   19    8   29 o   31.760   0.6731   31.840   1.0250   31.690   0.8725 0.1442000 1.346000 
1 1 1   19    8   30 o   31.250   0.6838   31.450   1.0550   31.060   0.8700 0.3947000 1.368000 
1 1 1   19    8   31 o   96.340   0.5420   96.670   0.8256   96.020   0.7025 0.6414000 1.084000 
1 1 1   19    8   32 o   28.260   0.8993   27.600   1.4420   28.930   1.0750 -1.335000 1.799000 
1 1 1   19    8   33 o   58.740   0.4517   58.770   0.6601   58.720   0.6166 0.5369000E-01 0.9033000 
1 1 1   19    8   34 o   73.700   0.4545   73.250   0.6553   74.160   0.6299 -0.9153000 0.9089000 
1 1 1   19    8   35 o   32.290   0.6306   32.560   0.9247   32.010   0.8575 0.5440000 1.261000 
1 1 1   19    8   36 o   76.240   0.4629   76.010   0.6649   76.480   0.6442 -0.4715000 0.9258000 
1 1 1   19    8   37 o   57.910   0.4631   57.880   0.6768   57.930   0.6322 -0.5568000E-01 0.9261000 
1 1 1   19    8   38 o   21.460   0.9534   21.950   1.4080   20.980   1.2860 0.9694000 1.907000 
1 1 1   19    8   39 o   70.230   0.5727   68.700   0.9483   71.770   0.6422 -3.067000 1.145000 
1 1 1   19    8   40 o   50.310   0.5753   50.340   0.8400   50.290   0.7862 0.5195000E-01 1.151000 
1 1 1   19    8   41 o   11.240   1.9330   11.780   2.9290   10.710   2.5220 1.068000 3.865000 
1 1 1   19    8   42 o   44.540   0.5009   44.880   0.7086   44.200   0.7081 0.6797000 1.002000 
1 1 1   19    8   43 o   33.810   0.6244   33.590   0.9148   34.020   0.8500 -0.4244000 1.249000 
1 1 1   19    8   44 o   22.780   0.8974   22.080   1.3530   23.480   1.1790 -1.403000 1.795000 
1 1 1   19    8   45 o   21.040   1.0280   19.380   1.5290   22.700   1.3730 -3.323000 2.056000 
1 1 1   19    8   46 o   22.530   1.0110   23.610   1.4110   21.450   1.4480 2.161000 2.021000 
1 1 1   19    8   47 o   18.770   1.0640   17.580   1.6530   19.960   1.3410 -2.382000 2.128000 
1 1 1   19    8   48 o   19.760   0.9811   19.390   1.4290   20.130   1.3440 -0.7405000 1.962000 
1 1 1   19    8   49 o   8.1820   1.9470   8.8690   2.7870   7.4960   2.7200 1.373000 3.894000 
1 1 1   19    8   50 o   11.680   1.6070   13.130   2.0140   10.230   2.5040 2.901000 3.213000 
1 1 1   19    8   51 o   12.130   1.4490   12.650   2.0650   11.600   2.0330 1.042000 2.897000 
1 1 1   19    8   52 o   4.3410   1.4600   4.3130   2.0570   4.3690   2.0730 -0.5612000E-01 2.920000 
1 1 1   19    8   53 o   5.7640   1.6700   6.2760   2.4770   5.2530   2.2410 1.023000 3.341000 
1 1 1   19    8   54 o   4.6570   1.5150   5.0940   2.2740   4.2210   2.0030 0.8734000 3.030000 
1 1 1   19    8   55 o   3.2590   1.6320  ?   ?    3.2590   1.6320      ?      ? 
1 1 1   19    8   56 o   5.5690   1.5800   6.0810   2.2450   5.0580   2.2240 1.023000 3.160000 
1 1 1   19    8   57 o   13.440   0.9975   13.170   1.2980   13.700   1.5150 -0.5380000 1.995000 
1 1 1   19    8   58 o   8.0190   1.7640   6.8420   2.7920   9.1950   2.1570 -2.352000 3.528000 
1 1 1   19    8   59 o   7.5730   1.9130   7.3300   2.9350   7.8170   2.4550 -0.4861000 3.826000 
1 1 1   19    8   60 o   8.0000   2.0150   7.4260   2.9070   8.5730   2.7910 -1.147000 4.030000 
1 1 1   19    8   61 o   13.760   1.5970   11.980   2.6720   15.540   1.7490 -3.557000 3.194000 
1 1 1   19    9    0 o   21.420   0.9063   21.420   0.9063   21.420   0.9063 0.000000 0.000000 
1 1 1   19    9    1 o   19.630   0.7193   19.180   1.0490   20.080   0.9846 -0.8993000 1.439000 
1 1 1   19    9    2 o   34.120   0.4793   34.180   0.7011   34.060   0.6537 0.1166000 0.9585000 
1 1 1   19    9    3 o  174.300   0.7979  174.200   1.1270  174.500   1.1300 -0.2847000 1.596000 
1 1 1   19    9    4 o  214.700   0.9728  215.600   1.3810  213.800   1.3700 1.868000 1.946000 
1 1 1   19    9    5 o  326.800   1.4660  326.900   2.0740  326.700   2.0730 0.1678000 2.932000 
1 1 1   19    9    6 o  219.800   0.9951  220.100   1.4090  219.400   1.4060 0.6376000 1.990000 
1 1 1   19    9    7 o  123.700   0.5883  123.700   0.8315  123.700   0.8325 -0.9842000E-02 1.177000 
1 1 1   19    9    8 o   57.200   0.4061   56.010   0.5740   58.380   0.5747 -2.373000 0.8123000 
1 1 1   19    9    9 o  102.500   0.5068  102.200   0.7133  102.700   0.7200 -0.5575000 1.014000 
1 1 1   19    9   10 o   74.630   0.4209   74.640   0.5944   74.610   0.5961 0.2293000E-01 0.8419000 
1 1 1   19    9   11 o   6.6650   1.6760   5.6710   2.3290   7.6590   2.4100 -1.988000 3.352000 
1 1 1   19    9   12 o  231.700   1.0460  233.000   1.4880  230.400   1.4720 2.576000 2.093000 
1 1 1   19    9   13 o   43.760   0.4197   43.530   0.6293   44.000   0.5555 -0.4737000 0.8394000 
1 1 1   19    9   14 o  103.800   0.4873  104.000   0.7266  103.600   0.6495 0.3438000 0.9746000 
1 1 1   19    9   15 o   79.890   0.4425   79.620   0.6220   80.160   0.6295 -0.5465000 0.8850000 
1 1 1   19    9   16 o  146.000   0.6796  145.600   0.9583  146.500   0.9640 -0.9000000 1.359000 
1 1 1   19    9   17 o   78.450   0.4486   78.420   0.6309   78.490   0.6380 -0.6817000E-01 0.8973000 
1 1 1   19    9   18 o  160.400   0.7406  160.700   1.0490  160.100   1.0460 0.6629000 1.481000 
1 1 1   19    9   19 o   76.350   0.4460   75.560   0.6296   77.140   0.6317 -1.585000 0.8919000 
1 1 1   19    9   20 o   66.850   0.4350   66.460   0.6162   67.250   0.6141 -0.7911000 0.8700000 
1 1 1   19    9   21 o   80.450   0.4902   79.710   0.7375   81.190   0.6460 -1.483000 0.9804000 
1 1 1   19    9   22 o  108.500   0.5342  107.800   0.7529  109.200   0.7580 -1.407000 1.068000 
1 1 1   19    9   23 o  142.400   0.7208  143.900   1.0990  140.900   0.9331 2.988000 1.442000 
1 1 1   19    9   24 o   26.420   0.7957   26.410   1.2180   26.430   1.0240 -0.2341000E-01 1.591000 
1 1 1   19    9   25 o  122.100   0.6333  121.900   0.9571  122.300   0.8297 -0.4308000 1.267000 
1 1 1   19    9   26 o   14.130   1.4890   15.660   2.1280   12.590   2.0830 3.063000 2.977000 
1 1 1   19    9   27 o   70.690   0.4830   71.090   0.7419   70.280   0.6188 0.8086000 0.9661000 
1 1 1   19    9   28 o   48.920   0.4669   48.530   0.6706   49.310   0.6497 -0.7835000 0.9338000 
1 1 1   19    9   29 o   63.440   0.4855   63.550   0.7459   63.330   0.6218 0.2229000 0.9710000 
1 1 1   19    9   30 o   23.540   0.8194   23.840   1.1620   23.240   1.1560 0.5959000 1.639000 
1 1 1   19    9   31 o  109.200   0.5472  109.000   0.7769  109.400   0.7709 -0.4011000 1.094000 
1 1 1   19    9   32 o   63.420   0.5896   64.160   0.9191   62.680   0.7389 1.481000 1.179000 
1 1 1   19    9   33 o   44.680   0.5171   44.830   0.7644   44.520   0.6965 0.3096000 1.034000 
1 1 1   19    9   34 o   50.580   0.4803   50.400   0.7033   50.760   0.6543 -0.3599000 0.9605000 
1 1 1   19    9   35 o   15.880   1.2480   16.340   1.7870   15.410   1.7420 0.9350000 2.496000 
1 1 1   19    9   36 o   12.040   1.7220   14.020   2.2260   10.070   2.6280 3.952000 3.444000 
1 1 1   19    9   37 o   52.670   0.5116   52.680   0.7894   52.650   0.6511 0.3625000E-01 1.023000 
1 1 1   19    9   38 o   29.180   0.8299   29.190   1.2270   29.160   1.1180 0.3736000E-01 1.660000 
1 1 1   19    9   39 o   44.030   0.6788   43.310   0.9320   44.740   0.9872 -1.438000 1.358000 
1 1 1   19    9   40 o   46.050   0.4977   46.610   0.7027   45.500   0.7051 1.109000 0.9954000 
1 1 1   19    9   41 o   27.830   0.7416   28.240   1.0440   27.410   1.0540 0.8242000 1.483000 
1 1 1   19    9   42 o   20.140   0.9938   19.680   1.4540   20.600   1.3550 -0.9240000 1.988000 
1 1 1   19    9   43 o   26.720   0.7767   27.070   1.1010   26.370   1.0960 0.6981000 1.553000 
1 1 1   19    9   44 o   48.070   0.5067   48.270   0.7243   47.860   0.7088 0.4080000 1.013000 
1 1 1   19    9   45 o   36.690   0.6393   37.220   0.9641   36.170   0.8400 1.051000 1.279000 
1 1 1   19    9   46 o   44.620   0.5217   45.080   0.7597   44.160   0.7152 0.9161000 1.043000 
1 1 1   19    9   47 o   21.960   0.9855   22.060   1.5260   21.860   1.2480 0.1971000 1.971000 
1 1 1   19    9   48 o   15.350   1.3090   14.850   2.0030   15.850   1.6870 -0.9962000 2.618000 
1 1 1   19    9   49 o   10.690   1.7750   9.9410   2.8570   11.450   2.1090 -1.507000 3.551000 
1 1 1   19    9   50 o   12.720   1.4300   12.830   2.1390   12.610   1.8980 0.2208000 2.860000 
1 1 1   19    9   51 o   28.310   0.6420   28.960   0.9452   27.670   0.8691 1.286000 1.284000 
1 1 1   19    9   52 o   23.050   0.9634   20.710   1.2790   25.400   1.4410 -4.688000 1.927000 
1 1 1   19    9   53 o   17.780   0.9980   16.820   1.4500   18.740   1.3720 -1.922000 1.996000 
1 1 1   19    9   54 o   13.800   1.3480   12.450   1.9680   15.140   1.8430 -2.685000 2.696000 
1 1 1   19    9   55 o   5.6730   1.7220   5.5980   2.4610   5.7470   2.4090 -0.1495000 3.443000 
1 1 1   19    9   56 o   6.1080   1.5590   7.5630   2.2780   4.6530   2.1290 2.910000 3.118000 
1 1 1   19    9   57 o   6.1740   1.5690   7.3370   2.2370   5.0110   2.2020 2.326000 3.138000 
1 1 1   19    9   58 o   8.9910   1.8460   10.610   2.8000   7.3700   2.4070 3.242000 3.692000 
1 1 1   19    9   59 o   9.7740   1.6420   13.730   2.4170   5.8220   2.2220 7.905000 3.283000 
1 1 1   19    9   60 o   6.9960   1.8670   5.1960   2.4280   8.7960   2.8370 -3.600000 3.734000 
1 1 1   19    9   61 o   21.310   1.5240   21.310   1.5240  ?   ?       ?      ? 
1 1 1   19   10    0 o   17.490   1.1980   17.490   1.1980   17.490   1.1980 0.000000 0.000000 
1 1 1   19   10    1 o   34.130   0.4597   34.480   0.6651   33.780   0.6348 0.6918000 0.9194000 
1 1 1   19   10    2 o   48.480   0.3920   48.220   0.5510   48.750   0.5578 -0.5288000 0.7840000 
1 1 1   19   10    3 o   72.150   0.4132   72.340   0.5844   71.960   0.5842 0.3851000 0.8263000 
1 1 1   19   10    4 o  142.200   0.6636  142.800   0.9432  141.500   0.9337 1.269000 1.327000 
1 1 1   19   10    5 o  195.600   0.8908  197.200   1.2700  194.000   1.2500 3.165000 1.782000 
1 1 1   19   10    6 o  138.600   0.6161  139.100   0.9224  138.000   0.8170 1.097000 1.232000 
1 1 1   19   10    7 o  187.400   0.8552  188.400   1.2160  186.400   1.2030 1.998000 1.710000 
1 1 1   19   10    8 o  133.300   0.6272  133.800   0.8897  132.800   0.8843 1.031000 1.254000 
1 1 1   19   10    9 o  154.800   0.7161  156.200   1.0200  153.500   1.0050 2.687000 1.432000 
1 1 1   19   10   10 o   61.340   0.4030   61.800   0.5719   60.870   0.5681 0.9328000 0.8061000 
1 1 1   19   10   11 o   75.030   0.5008   75.720   0.7094   74.340   0.7069 1.380000 1.002000 
1 1 1   19   10   12 o  167.000   0.8288  166.900   1.2520  167.100   1.0870 -0.1973000 1.658000 
1 1 1   19   10   13 o   82.280   0.4480   82.580   0.6322   81.980   0.6348 0.5918000 0.8959000 
1 1 1   19   10   14 o  115.500   0.5998  114.400   0.8967  116.700   0.7969 -2.322000 1.200000 
1 1 1   19   10   15 o   88.420   0.5083   89.100   0.7705   87.740   0.6632 1.366000 1.017000 
1 1 1   19   10   16 o   99.360   0.5453   99.470   0.8257   99.240   0.7124 0.2297000 1.091000 
1 1 1   19   10   17 o   90.320   0.5145   89.850   0.7764   90.790   0.6755 -0.9453000 1.029000 
1 1 1   19   10   18 o  183.800   0.9089  185.200   1.3830  182.400   1.1800 2.779000 1.818000 
1 1 1   19   10   19 o  150.600   0.8085  151.500   1.1510  149.700   1.1360 1.770000 1.617000 
1 1 1   19   10   20 o  121.300   0.7152  121.800   1.1710  120.800   0.8211 0.9638000 1.430000 
1 1 1   19   10   21 o   21.930   0.8777   22.680   1.2000   21.180   1.2810 1.503000 1.755000 
1 1 1   19   10   22 o   52.370   0.4557   51.840   0.6518   52.900   0.6369 -1.059000 0.9113000 
1 1 1   19   10   23 o   26.570   0.7378   26.410   1.0930   26.730   0.9914 -0.3203000 1.476000 
1 1 1   19   10   24 o   42.580   0.5012   42.520   0.7303   42.630   0.6866 -0.1113000 1.002000 
1 1 1   19   10   25 o   46.010   0.4806   46.300   0.6986   45.730   0.6603 0.5718000 0.9613000 
1 1 1   19   10   26 o   21.310   0.8933   21.190   1.3470   21.430   1.1740 -0.2445000 1.787000 
1 1 1   19   10   27 o   32.540   0.6362   33.810   0.9203   31.270   0.8785 2.542000 1.272000 
1 1 1   19   10   28 o  107.900   0.5372  107.400   0.7603  108.300   0.7591 -0.9709000 1.074000 
1 1 1   19   10   29 o   63.580   0.4495   62.930   0.6435   64.220   0.6279 -1.291000 0.8991000 
1 1 1   19   10   30 o   48.740   0.4811   48.700   0.6964   48.790   0.6639 -0.8867000E-01 0.9621000 
1 1 1   19   10   31 o   48.630   0.5647   47.460   0.8299   49.790   0.7661 -2.328000 1.129000 
1 1 1   19   10   32 f   87.430   0.4852   88.730   0.6977   86.130   0.6744 2.594000 0.9703000 
1 1 1   19   10   33 o   23.370   0.8487   23.680   1.2320   23.060   1.1680 0.6201000 1.697000 
1 1 1   19   10   34 o   32.130   0.6543   31.530   0.9747   32.730   0.8732 -1.202000 1.309000 
1 1 1   19   10   35 o   71.960   0.4925   72.300   0.7564   71.630   0.6309 0.6720000 0.9850000 
1 1 1   19   10   36 o   34.660   0.9949   34.660   0.9949  ?   ?       ?      ? 
1 1 1   19   10   37 o   67.010   0.5027   66.260   0.7720   67.760   0.6440 -1.502000 1.005000 
1 1 1   19   10   38 o   40.500   0.5472   41.330   0.7577   39.670   0.7898 1.659000 1.094000 
1 1 1   19   10   39 o   15.320   1.8450   15.320   1.8450  ?   ?       ?      ? 
1 1 1   19   10   40 o   38.920   0.5621   39.330   0.7852   38.510   0.8047 0.8259000 1.124000 
1 1 1   19   10   41 o   27.260   0.7663   27.790   1.0820   26.740   1.0850 1.051000 1.533000 
1 1 1   19   10   42 o   57.460   0.4657   57.610   0.6606   57.310   0.6565 0.2945000 0.9314000 
1 1 1   19   10   43 o   16.660   1.2340   16.940   1.7680   16.380   1.7210 0.5682000 2.467000 
1 1 1   19   10   44 o   29.510   0.7151   30.170   1.0210   28.850   1.0020 1.317000 1.430000 
1 1 1   19   10   45 o   30.230   0.7475   29.610   1.0370   30.850   1.0770 -1.233000 1.495000 
1 1 1   19   10   46 o   31.050   0.7094   30.450   1.0590   31.650   0.9443 -1.199000 1.419000 
1 1 1   19   10   47 f   29.070   0.6888   29.260   1.0600   28.880   0.8797 0.3785000 1.378000 
1 1 1   19   10   48 o   21.420   0.9002   21.210   1.3880   21.640   1.1470 -0.4310000 1.800000 
1 1 1   19   10   49 o   8.3280   1.9650   7.2590   2.8880   9.3980   2.6660 -2.138000 3.930000 
1 1 1   19   10   50 o   29.510   0.6719   28.920   0.9833   30.100   0.9160 -1.189000 1.344000 
1 1 1   19   10   51 o   20.570   0.9095   20.730   1.2940   20.420   1.2790 0.3118000 1.819000 
1 1 1   19   10   52 o   19.310   1.3130   20.410   1.9700   18.210   1.7370 2.200000 2.627000 
1 1 1   19   10   53 o   14.140   1.3470   12.640   2.1540   15.640   1.6180 -2.995000 2.694000 
1 1 1   19   10   54 o   20.570   1.1620   19.420   1.8470   21.710   1.4090 -2.289000 2.323000 
1 1 1   19   10   55 o   17.000   1.0250   15.460   1.5690   18.540   1.3180 -3.082000 2.050000 
1 1 1   19   10   56 o   6.4940   1.7260   5.7020   2.3600   7.2850   2.5190 -1.583000 3.452000 
1 1 1   19   10   57 o   7.4520   1.7000   7.2870   2.2710   7.6170   2.5310 -0.3299000 3.400000 
1 1 1   19   10   58 o   6.1590   1.6020   5.6840   2.0640   6.6340   2.4510 -0.9498000 3.205000 
1 1 1   19   10   59 o   8.1660   1.7130   8.7400   2.5670   7.5920   2.2680 1.149000 3.425000 
1 1 1   19   10   60 o   9.4390   2.0540   9.6620   2.9680   9.2170   2.8400 0.4446000 4.108000 
1 1 1   19   11    0 o   53.350   0.5903   53.350   0.5903   53.350   0.5903 0.000000 0.000000 
1 1 1   19   11    1 o   56.420   0.3971   55.930   0.5612   56.910   0.5621 -0.9767000 0.7943000 
1 1 1   19   11    2 o   52.120   0.4177   51.100   0.5681   53.140   0.6124 -2.040000 0.8354000 
1 1 1   19   11    3 f  260.000   1.2650  259.400   1.9090  260.500   1.6600 -1.086000 2.530000 
1 1 1   19   11    4 o   73.880   0.4708   74.430   0.7214   73.330   0.6052 1.106000 0.9417000 
1 1 1   19   11    5 o  157.100   0.7286  157.900   1.0360  156.300   1.0250 1.586000 1.457000 
1 1 1   19   11    6 o  144.700   0.6760  144.500   0.9568  144.900   0.9553 -0.3725000 1.352000 
1 1 1   19   11    7 o  100.600   0.5059  101.300   0.7225   99.920   0.7084 1.355000 1.012000 
1 1 1   19   11    8 o  176.100   0.8078  177.600   1.1520  174.700   1.1330 2.939000 1.616000 
1 1 1   19   11    9 o   87.090   0.4651   87.380   0.6601   86.800   0.6554 0.5780000 0.9302000 
1 1 1   19   11   10 o  135.200   0.6383  134.600   0.9011  135.900   0.9044 -1.265000 1.277000 
1 1 1   19   11   11 o  162.700   0.7514  163.500   1.0690  161.900   1.0560 1.530000 1.503000 
1 1 1   19   11   12 o  111.700   0.5460  111.800   0.7736  111.600   0.7709 0.2298000 1.092000 
1 1 1   19   11   13 o  100.300   0.5084   99.560   0.7182  101.100   0.7198 -1.499000 1.017000 
1 1 1   19   11   14 o   69.860   0.4614   70.710   0.6176   69.020   0.6855 1.686000 0.9227000 
1 1 1   19   11   15 o   14.650   1.2600   14.610   1.8730   14.680   1.6850 -0.6867000E-01 2.520000 
1 1 1   19   11   16 o   23.860   0.8018   24.310   1.1460   23.400   1.1220 0.9083000 1.604000 
1 1 1   19   11   17 o  119.000   0.6270  119.900   0.9584  118.200   0.8086 1.704000 1.254000 
1 1 1   19   11   18 o  149.100   0.6952  148.600   0.9802  149.700   0.9860 -1.082000 1.390000 
1 1 1   19   11   19 o  217.300   0.9856  218.100   1.3990  216.600   1.3890 1.481000 1.971000 
1 1 1   19   11   20 o   82.390   0.5693   82.330   0.9347   82.450   0.6500 -0.1188000 1.139000 
1 1 1   19   11   21 o  147.100   0.7412  148.600   0.9830  145.600   1.1090 3.004000 1.482000 
1 1 1   19   11   22 o   39.230   0.5895   39.140   0.8907   39.320   0.7725 -0.1787000 1.179000 
1 1 1   19   11   23 o   88.550   0.5169   90.630   0.7968   86.470   0.6586 4.160000 1.034000 
1 1 1   19   11   24 o   60.690   0.4771   60.840   0.6410   60.540   0.7069 0.2960000 0.9542000 
1 1 1   19   11   25 o   45.410   0.4861   44.960   0.7059   45.860   0.6686 -0.8987000 0.9723000 
1 1 1   19   11   26 o   50.120   0.4685   50.630   0.6684   49.600   0.6567 1.033000 0.9370000 
1 1 1   19   11   27 o   48.450   0.4781   49.560   0.6934   47.330   0.6586 2.227000 0.9563000 
1 1 1   19   11   28 o  127.300   0.6084  127.700   0.8648  126.900   0.8561 0.8513000 1.217000 
1 1 1   19   11   29 o   59.510   0.4507   59.330   0.6536   59.690   0.6207 -0.3580000 0.9013000 
1 1 1   19   11   30 o   76.700   0.4599   77.290   0.6620   76.120   0.6385 1.167000 0.9197000 
1 1 1   19   11   31 o  106.700   0.5405  106.000   0.7625  107.400   0.7663 -1.416000 1.081000 
1 1 1   19   11   32 o   34.700   0.6124   34.600   0.8985   34.800   0.8324 -0.2027000 1.225000 
1 1 1   19   11   33 o   53.410   0.4727   53.260   0.6886   53.550   0.6477 -0.2910000 0.9453000 
1 1 1   19   11   34 o   20.420   1.0320   21.190   1.5510   19.650   1.3620 1.537000 2.064000 
1 1 1   19   11   35 o   60.990   0.5674   61.420   0.9369   60.550   0.6402 0.8732000 1.135000 
1 1 1   19   11   36 o   33.710   0.6233   35.130   0.8465   32.290   0.9152 2.848000 1.247000 
1 1 1   19   11   37 f   56.380   0.4659   55.820   0.6560   56.940   0.6617 -1.119000 0.9318000 
1 1 1   19   11   38 o   11.700   1.8100   9.8540   2.9200   13.550   2.1390 -3.701000 3.619000 
1 1 1   19   11   39 o   50.780   0.6297   51.200   0.7707   50.350   0.9960 0.8549000 1.259000 
1 1 1   19   11   40 f   37.910   0.5885   38.130   0.8310   37.690   0.8337 0.4389000 1.177000 
1 1 1   19   11   41 o   55.120   0.4740   55.420   0.6691   54.830   0.6715 0.5902000 0.9479000 
1 1 1   19   11   42 o   63.080   0.4626   62.810   0.6597   63.350   0.6487 -0.5426000 0.9252000 
1 1 1   19   11   43 o   39.270   0.5848   39.010   0.8472   39.540   0.8064 -0.5247000 1.170000 
1 1 1   19   11   44 o   40.490   0.5765   40.640   0.8219   40.330   0.8087 0.3075000 1.153000 
1 1 1   19   11   45 o   45.580   0.5087   45.780   0.7642   45.380   0.6716 0.4089000 1.017000 
1 1 1   19   11   46 o   51.740   0.5090   51.440   0.8085   52.030   0.6184 -0.5938000 1.018000 
1 1 1   19   11   47 o   31.660   0.6494   31.860   0.9780   31.460   0.8545 0.3931000 1.299000 
1 1 1   19   11   48 f   17.950   1.0800   17.620   1.6560   18.280   1.3880 -0.6578000 2.160000 
1 1 1   19   11   49 o   22.550   0.8995   20.750   1.3990   24.350   1.1300 -3.602000 1.799000 
1 1 1   19   11   50 o   7.6850   1.8990   7.0870   2.7110   8.2840   2.6620 -1.197000 3.799000 
1 1 1   19   11   51 o   25.510   0.7787   25.000   1.1210   26.030   1.0810 -1.035000 1.557000 
1 1 1   19   11   52 o   7.1680   1.6670   9.9540   2.5970   4.3820   2.0910 5.572000 3.334000 
1 1 1   19   11   53 o   24.410   0.8579   24.060   1.3460   24.760   1.0640 -0.6991000 1.716000 
1 1 1   19   11   54 o   18.080   1.5900   16.740   2.7210   19.420   1.6440 -2.677000 3.179000 
1 1 1   19   11   55 o   13.400   1.3830   11.790   2.1800   15.010   1.7020 -3.228000 2.766000 
1 1 1   19   11   56 o   16.630   1.0150   16.890   1.4550   16.380   1.4160 0.5123000 2.030000 
1 1 1   19   11   57 o   16.940   0.9480   16.880   1.3380   17.010   1.3430 -0.1313000 1.896000 
1 1 1   19   11   58 o   5.4500   1.5780   4.8570   2.0450   6.0440   2.4050 -1.186000 3.157000 
1 1 1   19   11   59 o   5.5080   1.4590   3.7800   1.7300   7.2370   2.3490 -3.457000 2.917000 
1 1 1   19   11   60 o   7.0250   1.8850   5.4650   2.3560   8.5850   2.9420 -3.121000 3.769000 
1 1 1   19   12    0 o  130.500   0.8760  130.500   0.8760  130.500   0.8760 0.000000 0.000000 
1 1 1   19   12    1 o  163.200   0.7531  163.100   1.0650  163.300   1.0650 -0.1198000 1.506000 
1 1 1   19   12    2 o  128.500   0.6119  127.800   0.8598  129.200   0.8708 -1.411000 1.224000 
1 1 1   19   12    3 o   82.410   0.4496   82.740   0.6403   82.080   0.6313 0.6599000 0.8992000 
1 1 1   19   12    4 f   96.430   0.4947   97.030   0.7059   95.830   0.6933 1.204000 0.9894000 
1 1 1   19   12    5 o   44.540   0.6029   43.900   0.7486   45.170   0.9453 -1.264000 1.206000 
1 1 1   19   12    6 o  145.100   0.7330  145.700   0.9636  144.400   1.1050 1.277000 1.466000 
1 1 1   19   12    7 o  182.700   0.8363  183.000   1.1850  182.500   1.1810 0.5159000 1.673000 
1 1 1   19   12    8 o  202.000   0.9193  202.300   1.3020  201.800   1.2990 0.5235000 1.839000 
1 1 1   19   12    9 o   25.890   0.6591   25.080   0.9711   26.710   0.8914 -1.635000 1.318000 
1 1 1   19   12   10 o  208.600   0.9486  208.100   1.3390  209.000   1.3440 -0.8569000 1.897000 
1 1 1   19   12   11 o  128.600   0.6155  128.900   0.8737  128.300   0.8672 0.5861000 1.231000 
1 1 1   19   12   12 f  167.000   0.7700  168.000   1.0960  165.900   1.0810 2.175000 1.540000 
1 1 1   19   12   13 o   87.960   0.4702   87.210   0.6656   88.710   0.6644 -1.492000 0.9404000 
1 1 1   19   12   14 o   94.220   0.4904   94.540   0.6951   93.900   0.6919 0.6459000 0.9808000 
1 1 1   19   12   15 o  103.200   0.5209  103.500   0.7407  102.800   0.7327 0.7121000 1.042000 
1 1 1   19   12   16 o  154.100   0.7190  154.700   1.0230  153.500   1.0110 1.248000 1.438000 
1 1 1   19   12   17 o   87.520   0.4797   88.390   0.6897   86.650   0.6671 1.741000 0.9595000 
1 1 1   19   12   18 o   70.030   0.5946   71.570   0.9298   68.500   0.7414 3.076000 1.189000 
1 1 1   19   12   19 o  216.400   0.9824  217.700   1.3970  215.200   1.3810 2.425000 1.965000 
1 1 1   19   12   20 o   84.760   0.5108   84.620   0.7752   84.910   0.6655 -0.2844000 1.022000 
1 1 1   19   12   21 o   73.470   0.5258   74.610   0.7518   72.320   0.7354 2.286000 1.052000 
1 1 1   19   12   22 o   92.770   0.4915   93.660   0.7043   91.880   0.6857 1.787000 0.9829000 
1 1 1   19   12   23 o  159.700   0.7953  161.400   1.0560  157.900   1.1900 3.563000 1.591000 
1 1 1   19   12   24 o   97.550   0.5411   97.600   0.7135   97.500   0.8138 0.1035000 1.082000 
1 1 1   19   12   25 o  131.100   0.6231  130.700   0.8811  131.400   0.8814 -0.7232000 1.246000 
1 1 1   19   12   26 o   54.660   0.4547   54.990   0.6508   54.330   0.6352 0.6674000 0.9094000 
1 1 1   19   12   27 o   51.260   0.4584   50.260   0.6759   52.270   0.6195 -2.005000 0.9168000 
1 1 1   19   12   28 o   40.840   0.5321   39.850   0.7764   41.840   0.7278 -1.986000 1.064000 
1 1 1   19   12   29 f   47.850   0.4766   47.620   0.6818   48.070   0.6661 -0.4481000 0.9532000 
1 1 1   19   12   30 o   35.100   0.6031   35.140   0.8591   35.060   0.8468 0.8456000E-01 1.206000 
1 1 1   19   12   31 o   94.500   0.6469   95.290   0.8216   93.720   0.9994 1.567000 1.294000 
1 1 1   19   12   32 o   30.440   0.7239   30.210   1.1130   30.670   0.9256 -0.4554000 1.448000 
1 1 1   19   12   33 o   20.260   1.1100   18.320   1.8460   22.200   1.2330 -3.881000 2.220000 
1 1 1   19   12   34 o   11.760   1.6460   9.8570   2.5890   13.660   2.0330 -3.802000 3.292000 
1 1 1   19   12   35 o   42.570   0.6646   42.160   0.8157   42.980   1.0500 -0.8133000 1.329000 
1 1 1   19   12   36 o   39.760   0.5601   39.720   0.7833   39.790   0.8008 -0.6593000E-01 1.120000 
1 1 1   19   12   37 o   67.810   0.4594   68.320   0.6470   67.300   0.6522 1.015000 0.9187000 
1 1 1   19   12   38 o   19.530   1.1150   21.940   1.4850   17.120   1.6630 4.823000 2.230000 
1 1 1   19   12   39 o   35.810   0.6370   34.870   0.8670   36.760   0.9335 -1.884000 1.274000 
1 1 1   19   12   40 o   39.420   0.5758   39.150   0.8237   39.690   0.8049 -0.5425000 1.152000 
1 1 1   19   12   41 o   48.940   0.5065   48.600   0.7337   49.280   0.6986 -0.6828000 1.013000 
1 1 1   19   12   42 o   9.1040   1.9920   8.1240   2.8620   10.090   2.7710 -1.962000 3.984000 
1 1 1   19   12   43 o   51.340   0.4812   50.860   0.7310   51.810   0.6259 -0.9496000 0.9623000 
1 1 1   19   12   44 o   54.950   0.4674   55.100   0.7000   54.810   0.6195 0.2899000 0.9347000 
1 1 1   19   12   45 o   32.790   0.6584   32.590   1.0020   32.980   0.8538 -0.3841000 1.317000 
1 1 1   19   12   46 o   31.680   0.7033   31.390   1.0290   31.960   0.9591 -0.5757000 1.407000 
1 1 1   19   12   47 o   27.020   0.7899   27.400   1.1290   26.640   1.1050 0.7560000 1.580000 
1 1 1   19   12   48 o   24.430   0.9551   23.480   1.5200   25.370   1.1570 -1.886000 1.910000 
1 1 1   19   12   49 o   27.090   0.7760   27.090   1.1540   27.080   1.0380 0.7563000E-02 1.552000 
1 1 1   19   12   50 o   30.030   0.6661   29.830   0.9560   30.240   0.9279 -0.4075000 1.332000 
1 1 1   19   12   51 o   7.5400   2.0220   6.5920   2.7720   8.4890   2.9440 -1.897000 4.044000 
1 1 1   19   12   52 o   5.6190   1.7490   5.0220   2.3080   6.2170   2.6290 -1.195000 3.498000 
1 1 1   19   12   53 o   5.7550   2.4930  ?   ?    5.7550   2.4930      ?      ? 
1 1 1   19   12   54 o   4.4280   1.5090   4.2750   2.1160   4.5810   2.1520 -0.3063000 3.018000 
1 1 1   19   12   55 o   9.9110   1.7440   10.120   2.4520   9.7030   2.4820 0.4173000 3.489000 
1 1 1   19   12   56 o   31.480   0.5828   31.090   0.8531   31.880   0.7943 -0.7905000 1.166000 
1 1 1   19   12   57 f   9.3600   1.7330   10.160   2.3940   8.5590   2.5050 1.603000 3.465000 
1 1 1   19   12   58 o   8.0370   1.6620   6.1470   2.4200   9.9260   2.2790 -3.778000 3.325000 
1 1 1   19   12   59 o   9.9610   1.4500   9.3110   2.1320   10.610   1.9650 -1.300000 2.899000 
1 1 1   19   12   60 o   14.470   1.4670   11.730   2.2430   17.210   1.8910 -5.488000 2.934000 
1 1 1   19   13    0 o  167.400   1.0910  167.400   1.0910  167.400   1.0910 0.000000 0.000000 
1 1 1   19   13    1 o  165.100   0.7627  164.400   1.0740  165.900   1.0830 -1.429000 1.525000 
1 1 1   19   13    2 o  128.500   0.6126  128.900   0.8705  128.200   0.8623 0.6682000 1.225000 
1 1 1   19   13    3 o  210.500   0.9570  210.000   1.3510  211.000   1.3560 -0.9910000 1.914000 
1 1 1   19   13    4 o   61.590   0.4966   61.400   0.6911   61.770   0.7133 -0.3702000 0.9932000 
1 1 1   19   13    5 o   59.960   0.4185   59.620   0.5993   60.300   0.5844 -0.6821000 0.8371000 
1 1 1   19   13    6 f   93.450   0.5222   92.950   0.7868   93.940   0.6868 -0.9962000 1.044000 
1 1 1   19   13    7 o   99.220   0.5072   98.620   0.7159   99.820   0.7187 -1.194000 1.014000 
1 1 1   19   13    8 o   94.600   0.4953   93.860   0.6958   95.350   0.7051 -1.494000 0.9906000 
1 1 1   19   13    9 o   82.180   0.5371   82.130   0.7582   82.230   0.7609 -0.1096000 1.074000 
1 1 1   19   13   10 o  139.400   0.6586  139.100   0.9304  139.700   0.9325 -0.6000000 1.317000 
1 1 1   19   13   11 o   67.120   0.4376   67.140   0.6332   67.100   0.6042 0.4527000E-01 0.8752000 
1 1 1   19   13   12 o  126.100   0.6063  125.700   0.8572  126.400   0.8576 -0.7158000 1.213000 
1 1 1   19   13   13 o  208.400   0.9475  208.400   1.3410  208.400   1.3390 -0.4988000E-01 1.895000 
1 1 1   19   13   14 f  164.000   0.7586  163.600   1.0700  164.500   1.0760 -0.9455000 1.517000 
1 1 1   19   13   15 o   37.420   0.5822   37.400   0.8341   37.450   0.8124 -0.5372000E-01 1.164000 
1 1 1   19   13   16 o  149.800   0.7013  149.000   0.9886  150.700   0.9951 -1.687000 1.403000 
1 1 1   19   13   17 o   93.370   0.5417   92.830   0.7061   93.920   0.8217 -1.095000 1.083000 
1 1 1   19   13   18 o  137.000   0.6485  137.800   0.9248  136.200   0.9093 1.631000 1.297000 
1 1 1   19   13   19 o  170.300   0.7849  170.500   1.1120  170.000   1.1080 0.4334000 1.570000 
1 1 1   19   13   20 o   57.120   0.5018   55.630   0.6758   58.620   0.7420 -2.991000 1.004000 
1 1 1   19   13   21 o  155.700   0.7239  157.200   1.0340  154.300   1.0130 2.970000 1.448000 
1 1 1   19   13   22 o   78.850   0.4977   80.280   0.7621   77.420   0.6402 2.859000 0.9953000 
1 1 1   19   13   23 o   21.560   0.9088   23.010   1.2650   20.110   1.3050 2.900000 1.818000 
1 1 1   19   13   24 o  100.500   0.5144  100.900   0.7339  100.000   0.7210 0.8411000 1.029000 
1 1 1   19   13   25 o   37.400   0.5678   37.870   0.8126   36.940   0.7934 0.9307000 1.136000 
1 1 1   19   13   26 o   54.820   0.4552   55.250   0.6565   54.400   0.6308 0.8412000 0.9104000 
1 1 1   19   13   27 o   49.930   0.4812   48.890   0.7111   50.970   0.6484 -2.085000 0.9624000 
1 1 1   19   13   28 o   34.630   0.5829   35.330   0.8191   33.930   0.8296 1.399000 1.166000 
1 1 1   19   13   29 o   63.950   0.4859   63.930   0.7375   63.970   0.6328 -0.3877000E-01 0.9718000 
1 1 1   19   13   30 o   56.250   0.4938   56.370   0.7531   56.140   0.6387 0.2343000 0.9875000 
1 1 1   19   13   31 o   94.810   0.5404   95.440   0.8232   94.180   0.7003 1.258000 1.081000 
1 1 1   19   13   32 o   42.240   0.5151   42.700   0.7148   41.780   0.7418 0.9186000 1.030000 
1 1 1   19   13   33 o   49.910   0.4803   49.700   0.6725   50.120   0.6859 -0.4280000 0.9606000 
1 1 1   19   13   34 o   16.960   1.2420   16.480   1.6590   17.440   1.8480 -0.9533000 2.484000 
1 1 1   19   13   35 o   28.480   0.7106   27.370   1.0260   29.590   0.9831 -2.212000 1.421000 
1 1 1   19   13   36 o   8.8020   1.8380   11.090   2.5260   6.5120   2.6690 4.580000 3.675000 
1 1 1   19   13   37 o   45.720   0.5124   45.690   0.7083   45.750   0.7406 -0.5730000E-01 1.025000 
1 1 1   19   13   38 o   61.500   0.6560   65.730   0.9430   57.270   0.9122 8.462000 1.312000 
1 1 1   19   13   39 o   34.050   0.6410   33.790   0.9150   34.300   0.8979 -0.5036000 1.282000 
1 1 1   19   13   40 o   20.020   1.0510   19.980   1.5250   20.060   1.4460 -0.7949000E-01 2.102000 
1 1 1   19   13   41 o   12.850   1.6030   14.310   2.1170   11.390   2.4060 2.921000 3.205000 
1 1 1   19   13   42 o   37.730   0.5894   37.530   0.8953   37.930   0.7667 -0.3939000 1.179000 
1 1 1   19   13   43 o   7.0960   1.9460   6.9290   2.8020   7.2620   2.7000 -0.3331000 3.891000 
1 1 1   19   13   44 o   33.810   0.6705   33.830   0.9663   33.780   0.9300 0.5371000E-01 1.341000 
1 1 1   19   13   45 o   33.290   0.6858   33.290   0.9902   33.290   0.9490 -0.1125000E-02 1.372000 
1 1 1   19   13   46 o   26.350   0.8359   26.500   1.2030   26.210   1.1610 0.2948000 1.672000 
1 1 1   19   13   47 o   33.120   0.6503   33.130   0.9361   33.110   0.9028 0.2588000E-01 1.301000 
1 1 1   19   13   48 o   32.830   0.7940   31.710   1.1970   33.950   1.0430 -2.242000 1.588000 
1 1 1   19   13   49 o   12.090   1.7380   11.630   2.6150   12.550   2.2880 -0.9212000 3.475000 
1 1 1   19   13   50 o   16.780   1.1870   17.470   1.6480   16.090   1.7080 1.384000 2.373000 
1 1 1   19   13   51 o   15.240   1.6580   19.500   1.7610   10.980   2.8100 8.519000 3.317000 
1 1 1   19   13   52 o   15.660   1.2310   15.930   1.7710   15.390   1.7100 0.5405000 2.462000 
1 1 1   19   13   53 o   36.680   0.6624   38.350   0.9533   35.010   0.9199 3.346000 1.325000 
1 1 1   19   13   54 o   8.2620   1.8930   9.1550   2.6720   7.3680   2.6820 1.786000 3.785000 
1 1 1   19   13   55 o   5.8510   1.7370   6.2970   2.5570   5.4040   2.3520 0.8926000 3.475000 
1 1 1   19   13   56 o   21.440   0.8399   22.460   1.1880   20.420   1.1870 2.045000 1.680000 
1 1 1   19   13   57 o   10.840   1.6330   12.080   2.1510   9.6000   2.4590 2.478000 3.267000 
1 1 1   19   13   58 o   7.8570   1.7790   7.4620   2.5400   8.2530   2.4900 -0.7909000 3.557000 
1 1 1   19   13   59 o   4.8530   1.5090   4.5500   2.0530   5.1560   2.2110 -0.6062000 3.017000 
1 1 1   19   13   60 o   15.280   1.4860   17.040   1.5700   13.510   2.5240 3.524000 2.973000 
1 1 1   19   14    0 o  149.000   0.9840  149.000   0.9840  149.000   0.9840 0.000000 0.000000 
1 1 1   19   14    1 o   76.840   0.4559   76.740   0.6356   76.950   0.6537 -0.2039000 0.9118000 
1 1 1   19   14    2 o  154.400   0.7197  154.900   1.0230  153.900   1.0130 0.9264000 1.439000 
1 1 1   19   14    3 o  112.600   0.5549  113.100   0.7912  112.100   0.7783 1.079000 1.110000 
1 1 1   19   14    4 o  112.100   0.5530  112.500   0.7836  111.700   0.7806 0.8253000 1.106000 
1 1 1   19   14    5 o   90.580   0.4810   90.630   0.6805   90.530   0.6798 0.9290000E-01 0.9619000 
1 1 1   19   14    6 o  105.600   0.5293  105.700   0.7488  105.400   0.7483 0.2974000 1.059000 
1 1 1   19   14    7 o  137.700   0.6511  137.600   0.9210  137.800   0.9204 -0.1342000 1.302000 
1 1 1   19   14    8 o  102.600   0.5621  102.800   0.7378  102.500   0.8481 0.3271000 1.124000 
1 1 1   19   14    9 o  100.800   0.5155  100.500   0.7257  101.100   0.7322 -0.5825000 1.031000 
1 1 1   19   14   10 o  150.200   0.7023  150.700   0.9966  149.700   0.9896 0.9686000 1.405000 
1 1 1   19   14   11 o   80.060   0.4615   80.540   0.6605   79.570   0.6447 0.9649000 0.9230000 
1 1 1   19   14   12 o   78.170   0.4652   77.920   0.6635   78.430   0.6521 -0.5173000 0.9303000 
1 1 1   19   14   13 o  111.200   0.5998  112.100   0.9148  110.200   0.7758 1.942000 1.200000 
1 1 1   19   14   14 o  107.100   0.5403  107.400   0.7650  106.800   0.7633 0.5729000 1.081000 
1 1 1   19   14   15 f  152.000   0.7113  152.900   1.0130  151.000   0.9988 1.828000 1.423000 
1 1 1   19   14   16 o   49.060   0.4976   49.180   0.7161   48.930   0.6910 0.2488000 0.9951000 
1 1 1   19   14   17 o  195.800   0.8941  196.800   1.2710  194.800   1.2580 2.002000 1.788000 
1 1 1   19   14   18 o  101.800   0.5256  102.700   0.7545  100.900   0.7320 1.749000 1.051000 
1 1 1   19   14   19 o   57.360   0.5035   57.500   0.6834   57.210   0.7395 0.2835000 1.007000 
1 1 1   19   14   20 o  107.600   0.5411  109.200   0.7778  106.100   0.7524 3.135000 1.082000 
1 1 1   19   14   21 o  127.400   0.6106  129.300   0.8767  125.600   0.8500 3.710000 1.221000 
1 1 1   19   14   22 o   40.350   0.5841   39.940   0.7810   40.750   0.8689 -0.8062000 1.168000 
1 1 1   19   14   23 o  111.400   0.5511  112.600   0.7873  110.100   0.7712 2.516000 1.102000 
1 1 1   19   14   24 o   92.220   0.4903   92.040   0.6959   92.400   0.6910 -0.3602000 0.9807000 
1 1 1   19   14   25 o   24.730   0.8133   24.920   1.1640   24.550   1.1360 0.3729000 1.627000 
1 1 1   19   14   26 o   64.870   0.4518   64.150   0.6453   65.580   0.6325 -1.427000 0.9036000 
1 1 1   19   14   27 o  144.700   0.7338  145.100   1.1130  144.300   0.9561 0.8735000 1.468000 
1 1 1   19   14   28 f   8.7610   1.8540   6.3500   2.7170   11.170   2.5230 -4.823000 3.708000 
1 1 1   19   14   29 f   37.070   0.6055   37.740   0.7697   36.400   0.9349 1.343000 1.211000 
1 1 1   19   14   30 o   79.090   0.4640   79.480   0.6600   78.700   0.6525 0.7761000 0.9281000 
1 1 1   19   14   31 o   70.290   0.4540   69.870   0.6411   70.710   0.6429 -0.8362000 0.9079000 
1 1 1   19   14   32 o   42.480   0.5239   41.180   0.7453   43.780   0.7366 -2.597000 1.048000 
1 1 1   19   14   33 o   49.620   0.4812   49.740   0.6783   49.490   0.6828 0.2490000 0.9624000 
1 1 1   19   14   34 o   66.800   0.4596   67.040   0.6437   66.560   0.6563 0.4733000 0.9193000 
1 1 1   19   14   35 o   31.010   0.6917   31.520   0.9541   30.500   1.0020 1.015000 1.383000 
1 1 1   19   14   36 o   19.680   1.2070   20.690   1.6000   18.660   1.8090 2.024000 2.415000 
1 1 1   19   14   37 o   49.510   0.5444   48.630   0.8250   50.400   0.7105 -1.767000 1.089000 
1 1 1   19   14   38 f   46.890   0.5302   47.370   0.8374   46.410   0.6506 0.9636000 1.060000 
1 1 1   19   14   39 o   32.730   0.6359   32.440   0.9490   33.020   0.8467 -0.5775000 1.272000 
1 1 1   19   14   40 o   33.910   0.6321   34.040   0.9375   33.770   0.8481 0.2716000 1.264000 
1 1 1   19   14   41 o   46.080   0.5217   47.020   0.7685   45.130   0.7057 1.885000 1.043000 
1 1 1   19   14   42 o   29.390   0.7740   29.460   1.1120   29.320   1.0770 0.1389000 1.548000 
1 1 1   19   14   43 o   20.530   1.0490   20.300   1.5050   20.750   1.4620 -0.4431000 2.098000 
1 1 1   19   14   44 o   56.510   0.4992   56.680   0.7224   56.340   0.6892 0.3462000 0.9984000 
1 1 1   19   14   45 o   56.480   0.5011   57.400   0.7128   55.550   0.7045 1.852000 1.002000 
1 1 1   19   14   46 o   12.740   1.7910   13.810   2.3610   11.670   2.6950 2.141000 3.583000 
1 1 1   19   14   47 o   23.990   0.9121   24.890   1.2490   23.090   1.3290 1.798000 1.824000 
1 1 1   19   14   48 f   15.990   1.3330   15.110   2.0290   16.880   1.7280 -1.766000 2.665000 
1 1 1   19   14   49 o   9.7650   1.8640   7.6960   2.8500   11.830   2.4030 -4.139000 3.727000 
1 1 1   19   14   50 o   14.430   1.4250   14.340   2.0390   14.520   1.9910 -0.1755000 2.850000 
1 1 1   19   14   51 o   10.470   1.9330   10.820   2.6590   10.130   2.8060 0.6866000 3.866000 
1 1 1   19   14   52 o   17.130   1.2220   14.800   1.9880   19.460   1.4210 -4.663000 2.443000 
1 1 1   19   14   53 o   23.610   1.0020   19.430   1.7360   27.790   1.0030 -8.366000 2.005000 
1 1 1   19   14   54 o   26.680   0.7126   27.480   0.9972   25.880   1.0180 1.599000 1.425000 
1 1 1   19   14   55 o   8.1480   1.8910   8.7470   2.6860   7.5490   2.6620 1.198000 3.782000 
1 1 1   19   14   56 o   20.130   1.0330   21.730   1.2980   18.540   1.6070 3.188000 2.066000 
1 1 1   19   14   57 o   8.0080   1.6400   10.920   2.3590   5.0950   2.2790 5.825000 3.280000 
1 1 1   19   14   58 o   14.690   1.1450   14.940   1.5800   14.430   1.6570 0.5151000 2.289000 
1 1 1   19   14   59 o   6.1930   1.7040   8.2200   2.7840   4.1660   1.9660 4.054000 3.409000 
1 1 1   19   15    0 o  196.500   1.2720  196.500   1.2720  196.500   1.2720 0.000000 0.000000 
1 1 1   19   15    1 o   41.750   0.6025   40.160   0.9480   43.330   0.7438 -3.174000 1.205000 
1 1 1   19   15    2 o  183.400   0.8434  184.000   1.1970  182.800   1.1880 1.231000 1.687000 
1 1 1   19   15    3 o  111.200   0.5554  111.700   0.7913  110.700   0.7795 0.9555000 1.111000 
1 1 1   19   15    4 o  169.300   0.7829  169.000   1.1050  169.500   1.1100 -0.5741000 1.566000 
1 1 1   19   15    5 o  141.600   0.6698  141.800   0.9492  141.300   0.9453 0.4718000 1.340000 
1 1 1   19   15    6 o   75.250   0.4591   75.890   0.6553   74.620   0.6433 1.274000 0.9183000 
1 1 1   19   15    7 o  135.400   0.6449  136.100   0.9164  134.800   0.9076 1.356000 1.290000 
1 1 1   19   15    8 o   20.430   0.9356   19.580   1.4040   21.270   1.2370 -1.693000 1.871000 
1 1 1   19   15    9 o   96.300   0.5892   97.010   0.8375   95.590   0.8289 1.418000 1.178000 
1 1 1   19   15   10 o  147.800   0.6967  148.100   0.9886  147.500   0.9819 0.6230000 1.393000 
1 1 1   19   15   11 o   78.330   0.5470   78.000   0.7621   78.660   0.7849 -0.6586000 1.094000 
1 1 1   19   15   12 o  102.300   0.5287  102.300   0.7520  102.300   0.7434 0.1961000E-01 1.057000 
1 1 1   19   15   13 o  153.800   0.7205  154.600   1.0260  152.900   1.0110 1.693000 1.441000 
1 1 1   19   15   14 o   68.380   0.4690   69.130   0.6709   67.630   0.6556 1.499000 0.9381000 
1 1 1   19   15   15 o  142.600   0.6740  142.800   0.9569  142.300   0.9493 0.5110000 1.348000 
1 1 1   19   15   16 o   32.550   0.7418   31.700   1.0300   33.410   1.0680 -1.709000 1.484000 
1 1 1   19   15   17 o   84.290   0.5271   84.710   0.6981   83.880   0.7900 0.8321000 1.054000 
1 1 1   19   15   18 o   76.300   0.4679   76.570   0.6646   76.030   0.6588 0.5315000 0.9358000 
1 1 1   19   15   19 o   15.820   1.3120   16.040   1.8920   15.600   1.8170 0.4366000 2.623000 
1 1 1   19   15   20 o   75.930   0.4662   77.420   0.6716   74.440   0.6469 2.978000 0.9324000 
1 1 1   19   15   21 o   49.470   0.4880   48.610   0.7137   50.330   0.6657 -1.712000 0.9760000 
1 1 1   19   15   22 o   51.410   0.5156   51.350   0.6779   51.480   0.7771 -0.1297000 1.031000 
1 1 1   19   15   23 o   74.170   0.4538   74.730   0.6492   73.600   0.6344 1.131000 0.9077000 
1 1 1   19   15   24 o   83.580   0.5074   83.840   0.7687   83.330   0.6624 0.5097000 1.015000 
1 1 1   19   15   25 o   11.010   1.8850   11.260   2.7830   10.750   2.5430 0.5138000 3.770000 
1 1 1   19   15   26 f   33.270   0.6704   34.070   0.9950   32.460   0.8987 1.609000 1.341000 
1 1 1   19   15   27 o  116.400   0.5696  116.700   0.8098  116.200   0.8013 0.5071000 1.139000 
1 1 1   19   15   28 o   76.720   0.4602   76.760   0.6437   76.690   0.6579 0.7768000E-01 0.9204000 
1 1 1   19   15   29 o   65.200   0.4988   65.290   0.7618   65.100   0.6442 0.1930000 0.9977000 
1 1 1   19   15   30 f   39.150   0.5541   39.470   0.7779   38.840   0.7894 0.6324000 1.108000 
1 1 1   19   15   31 o   44.680   0.6245   46.010   0.8763   43.360   0.8900 2.651000 1.249000 
1 1 1   19   15   32 o   6.0350   1.8040   6.6880   2.6780   5.3820   2.4190 1.305000 3.609000 
1 1 1   19   15   33 o   47.750   0.5511   48.910   0.8331   46.580   0.7216 2.323000 1.102000 
1 1 1   19   15   34 o   24.390   0.8756   25.070   1.1990   23.710   1.2760 1.364000 1.751000 
1 1 1   19   15   35 f   60.520   0.4439   60.890   0.6673   60.160   0.5856 0.7336000 0.8878000 
1 1 1   19   15   36 o   34.460   0.6477   34.570   1.0350   34.350   0.7791 0.2245000 1.295000 
1 1 1   19   15   37 o   33.040   0.6440   32.820   0.9162   33.250   0.9054 -0.4334000 1.288000 
1 1 1   19   15   38 o   44.460   0.5157   44.390   0.7803   44.540   0.6746 -0.1479000 1.031000 
1 1 1   19   15   39 o   74.980   0.4775   75.020   0.6780   74.940   0.6725 0.8405000E-01 0.9549000 
1 1 1   19   15   40 o   9.7020   1.9980   10.890   2.7530   8.5120   2.8950 2.380000 3.995000 
1 1 1   19   15   41 o   70.210   0.4788   70.210   0.6758   70.220   0.6785 -0.8995000E-02 0.9576000 
1 1 1   19   15   42 o   39.440   0.6054   39.790   0.8642   39.090   0.8479 0.6968000 1.211000 
1 1 1   19   15   43 o   34.330   0.6706   33.110   0.9719   35.550   0.9244 -2.441000 1.341000 
1 1 1   19   15   44 o   36.940   0.6447   36.590   0.9325   37.280   0.8905 -0.6826000 1.289000 
1 1 1   19   15   45 o   25.360   1.0260   20.890   1.6360   29.830   1.2410 -8.936000 2.053000 
1 1 1   19   15   46 o   12.340   1.8130   14.620   2.1900   10.070   2.8910 4.558000 3.627000 
1 1 1   19   15   47 o   25.780   1.1260   27.680   1.3110   23.870   1.8320 3.812000 2.252000 
1 1 1   19   15   48 o   27.930   0.7784   27.790   1.1130   28.070   1.0890 -0.2770000 1.557000 
1 1 1   19   15   49 o   23.780   0.8668   23.290   1.2700   24.270   1.1800 -0.9788000 1.734000 
1 1 1   19   15   50 o   5.6670   1.7800   5.7850   2.5480   5.5480   2.4870 0.2369000 3.560000 
1 1 1   19   15   51 f   17.380   1.2250   16.780   1.7940   17.990   1.6700 -1.210000 2.451000 
1 1 1   19   15   52 o   15.020   1.6770   12.590   2.9440   17.450   1.6070 -4.865000 3.354000 
1 1 1   19   15   53 o   7.2930   1.9750   6.5460   2.8410   8.0410   2.7450 -1.495000 3.951000 
1 1 1   19   15   54 o   20.600   0.9456   20.900   1.3250   20.310   1.3500 0.5941000 1.891000 
1 1 1   19   15   55 o   6.1500   1.7810   7.2530   2.7230   5.0470   2.2950 2.206000 3.561000 
1 1 1   19   15   56 o   14.510   1.5150   14.160   2.1350   14.860   2.1500 -0.6955000 3.030000 
1 1 1   19   15   57 o   7.8110   1.8260   6.4460   2.5950   9.1760   2.5700 -2.730000 3.652000 
1 1 1   19   15   58 o   18.020   0.9399   19.080   1.2340   16.950   1.4180 2.136000 1.880000 
1 1 1   19   15   59 o   7.4220   1.9330   6.8630   2.6890   7.9810   2.7770 -1.118000 3.865000 
1 1 1   19   16    0 o  211.900   1.3670  211.900   1.3670  211.900   1.3670 0.000000 0.000000 
1 1 1   19   16    1 o   88.270   0.4951   87.710   0.7009   88.820   0.6994 -1.103000 0.9901000 
1 1 1   19   16    2 o  123.600   0.6062  124.300   0.8623  122.900   0.8522 1.388000 1.212000 
1 1 1   19   16    3 o   86.490   0.4890   85.950   0.6895   87.020   0.6936 -1.076000 0.9779000 
1 1 1   19   16    4 o  113.600   0.5667  113.700   0.8022  113.600   0.8006 0.6036000E-01 1.133000 
1 1 1   19   16    5 o  112.600   0.5638  113.000   0.8037  112.200   0.7910 0.8184000 1.128000 
1 1 1   19   16    6 o   80.890   0.4788   81.090   0.6862   80.680   0.6680 0.4097000 0.9577000 
1 1 1   19   16    7 o  119.900   0.5933  120.400   0.8446  119.500   0.8335 0.9350000 1.187000 
1 1 1   19   16    8 o   41.430   0.5837   41.680   0.8521   41.190   0.7979 0.4854000 1.167000 
1 1 1   19   16    9 o  145.600   0.7980  146.200   1.1350  145.100   1.1220 1.039000 1.596000 
1 1 1   19   16   10 o   14.100   1.5440   14.730   2.1340   13.460   2.2320 1.265000 3.088000 
1 1 1   19   16   11 o  117.300   0.6283  118.200   0.9553  116.400   0.8164 1.794000 1.257000 
1 1 1   19   16   12 o   59.360   0.4813   59.590   0.6830   59.120   0.6784 0.4739000 0.9627000 
1 1 1   19   16   13 o  124.100   0.6060  124.400   0.8610  123.800   0.8529 0.6051000 1.212000 
1 1 1   19   16   14 o   79.140   0.5547   79.600   0.7813   78.670   0.7876 0.9287000 1.109000 
1 1 1   19   16   15 o   34.070   0.7633   33.550   0.9962   34.580   1.1570 -1.033000 1.527000 
1 1 1   19   16   16 o   26.050   0.8324   25.510   1.2300   26.600   1.1220 -1.085000 1.665000 
1 1 1   19   16   17 o   49.880   0.5762   49.470   0.8385   50.300   0.7905 -0.8368000 1.152000 
1 1 1   19   16   18 o   66.980   0.4996   67.070   0.6747   66.890   0.7370 0.1824000 0.9992000 
1 1 1   19   16   19 o   35.490   0.6953   35.440   0.9432   35.530   1.0220 -0.9340000E-01 1.391000 
1 1 1   19   16   20 o   41.510   0.5436   42.030   0.7597   40.990   0.7776 1.042000 1.087000 
1 1 1   19   16   21 o   59.240   0.5622   58.850   0.9268   59.640   0.6366 -0.7929000 1.124000 
1 1 1   19   16   22 o   92.320   0.5331   92.670   0.8113   91.980   0.6916 0.6861000 1.066000 
1 1 1   19   16   23 o   79.230   0.4637   79.930   0.6601   78.520   0.6515 1.408000 0.9275000 
1 1 1   19   16   24 o   80.250   0.4622   80.180   0.6530   80.330   0.6544 -0.1516000 0.9245000 
1 1 1   19   16   25 o   5.9990   1.7880   6.9800   2.7360   5.0190   2.3040 1.961000 3.577000 
1 1 1   19   16   26 o   37.910   0.5578   37.920   0.7893   37.910   0.7885 0.1258000E-01 1.116000 
1 1 1   19   16   27 o   39.850   0.6001   40.320   0.7618   39.380   0.9273 0.9373000 1.200000 
1 1 1   19   16   28 o  125.400   0.6564  124.100   0.9871  126.600   0.8656 -2.488000 1.313000 
1 1 1   19   16   29 o   24.120   1.0030   27.310   1.1800   20.930   1.6220 6.379000 2.006000 
1 1 1   19   16   30 o   68.840   0.4613   67.590   0.6428   70.090   0.6618 -2.494000 0.9226000 
1 1 1   19   16   31 o   59.930   0.5076   59.780   0.7744   60.070   0.6564 -0.2885000 1.015000 
1 1 1   19   16   32 o   46.880   0.4864   47.050   0.7276   46.710   0.6458 0.3337000 0.9729000 
1 1 1   19   16   33 o   90.510   0.4755   89.960   0.7069   91.050   0.6361 -1.095000 0.9510000 
1 1 1   19   16   34 o   71.580   0.4474   72.080   0.6577   71.090   0.6067 0.9938000 0.8948000 
1 1 1   19   16   35 o   39.110   0.5950   38.330   0.8524   39.880   0.8304 -1.550000 1.190000 
1 1 1   19   16   36 o   9.7190   2.0490   6.6020   2.7410   12.840   3.0460 -6.234000 4.098000 
1 1 1   19   16   37 f   8.6180   1.8940   6.4160   2.7060   10.820   2.6500 -4.403000 3.787000 
1 1 1   19   16   38 o   60.730   0.4832   59.940   0.6848   61.530   0.6819 -1.590000 0.9664000 
1 1 1   19   16   39 o   60.310   0.4836   60.280   0.6879   60.350   0.6799 -0.6256000E-01 0.9672000 
1 1 1   19   16   40 o   68.850   0.4825   68.910   0.6852   68.790   0.6793 0.1197000 0.9649000 
1 1 1   19   16   41 o   68.940   0.4883   69.710   0.6884   68.170   0.6926 1.533000 0.9765000 
1 1 1   19   16   42 o   29.490   0.7962   30.300   1.0960   28.690   1.1550 1.609000 1.592000 
1 1 1   19   16   43 o   25.920   0.8905   26.780   1.2380   25.060   1.2800 1.726000 1.781000 
1 1 1   19   16   44 o   29.460   0.7905   29.190   1.1230   29.720   1.1120 -0.5322000 1.581000 
1 1 1   19   16   45 o   37.490   0.6544   36.400   0.9494   38.570   0.9009 -2.175000 1.309000 
1 1 1   19   16   46 o   23.730   0.9292   23.080   1.3690   24.370   1.2560 -1.292000 1.858000 
1 1 1   19   16   47 o   43.680   0.6113   44.160   0.9119   43.200   0.8143 0.9635000 1.223000 
1 1 1   19   16   48 o   6.3990   1.8930   6.0390   2.6100   6.7580   2.7430 -0.7190000 3.786000 
1 1 1   19   16   49 o   5.8660   1.8010   6.5510   2.7050   5.1800   2.3790 1.371000 3.602000 
1 1 1   19   16   50 o   25.180   0.8224   24.050   1.2290   26.310   1.0930 -2.266000 1.645000 
1 1 1   19   16   51 o   8.0650   2.0100   7.6840   2.8340   8.4460   2.8500 -0.7627000 4.019000 
1 1 1   19   16   52 o   32.330   0.7791   32.700   1.2040   31.950   0.9885 0.7519000 1.558000 
1 1 1   19   16   53 o   4.3100   1.4710   3.8990   1.9250   4.7210   2.2240 -0.8218000 2.941000 
1 1 1   19   16   54 o   30.030   0.6925   30.130   0.9808   29.940   0.9777 0.1864000 1.385000 
1 1 1   19   16   55 o   9.6140   1.8940   8.1010   2.8000   11.130   2.5500 -3.026000 3.787000 
1 1 1   19   16   56 f   6.6130   1.8060   8.4700   2.8280   4.7560   2.2450 3.713000 3.611000 
1 1 1   19   16   57 o   11.620   1.6420   12.750   2.1200   10.490   2.5070 2.263000 3.283000 
1 1 1   19   16   58 o   14.950   1.1630   13.940   1.7780   15.960   1.5020 -2.026000 2.327000 
1 1 1   19   16   59 o   11.840   1.7470   13.320   2.2520   10.350   2.6710 2.965000 3.494000 
1 1 1   19   17    0 o   53.890   0.7003   53.890   0.7003   53.890   0.7003 0.000000 0.000000 
1 1 1   19   17    1 o  128.600   0.6287  128.100   0.8877  129.100   0.8906 -0.9724000 1.257000 
1 1 1   19   17    2 o   75.340   0.4823   75.010   0.6810   75.670   0.6831 -0.6623000 0.9645000 
1 1 1   19   17    3 o  178.000   0.8231  178.300   1.1670  177.600   1.1610 0.7218000 1.646000 
1 1 1   19   17    4 o  143.300   0.6844  141.900   0.9607  144.600   0.9751 -2.704000 1.369000 
1 1 1   19   17    5 o   77.540   0.4816   77.660   0.6888   77.410   0.6734 0.2464000 0.9633000 
1 1 1   19   17    6 o   70.530   0.5176   69.940   0.6700   71.130   0.7891 -1.194000 1.035000 
1 1 1   19   17    7 o  165.500   0.7714  165.900   1.0930  165.200   1.0880 0.7015000 1.543000 
1 1 1   19   17    8 o   73.820   0.5538   72.460   0.7918   75.170   0.7746 -2.718000 1.108000 
1 1 1   19   17    9 o   36.540   0.7006   37.410   0.9006   35.660   1.0730 1.753000 1.401000 
1 1 1   19   17   10 o   57.400   0.4941   58.010   0.7000   56.800   0.6976 1.210000 0.9882000 
1 1 1   19   17   11 o  160.200   0.7499  160.600   1.0640  159.900   1.0570 0.7230000 1.500000 
1 1 1   19   17   12 o  118.200   0.5891  118.900   0.8414  117.600   0.8247 1.314000 1.178000 
1 1 1   19   17   13 o  163.500   0.7638  164.200   1.0870  162.800   1.0740 1.336000 1.528000 
1 1 1   19   17   14 o   89.510   0.5038   89.560   0.7125   89.450   0.7125 0.1037000 1.008000 
1 1 1   19   17   15 o   86.270   0.5017   86.480   0.7143   86.060   0.7047 0.4188000 1.003000 
1 1 1   19   17   16 o   50.350   0.5247   50.060   0.7641   50.640   0.7193 -0.5792000 1.049000 
1 1 1   19   17   17 o   26.910   0.9024   26.710   1.4060   27.120   1.1320 -0.4113000 1.805000 
1 1 1   19   17   18 o   38.560   0.6417   38.840   0.9933   38.290   0.8126 0.5447000 1.283000 
1 1 1   19   17   19 o   26.740   0.8796   26.190   1.3860   27.280   1.0830 -1.092000 1.759000 
1 1 1   19   17   20 o   44.440   0.5149   44.780   0.7231   44.110   0.7333 0.6687000 1.030000 
1 1 1   19   17   21 o  117.700   0.5753  118.400   0.8190  117.100   0.8081 1.332000 1.151000 
1 1 1   19   17   22 o   72.930   0.4572   73.020   0.6521   72.840   0.6410 0.1728000 0.9144000 
1 1 1   19   17   23 o   88.490   0.4849   88.540   0.6890   88.440   0.6825 0.1036000 0.9698000 
1 1 1   19   17   24 o   56.480   0.4689   56.330   0.6658   56.630   0.6605 -0.2982000 0.9378000 
1 1 1   19   17   25 o   64.500   0.4560   64.030   0.6431   64.980   0.6467 -0.9461000 0.9120000 
1 1 1   19   17   26 o   63.290   0.4539   63.560   0.6406   63.020   0.6431 0.5344000 0.9077000 
1 1 1   19   17   27 o   44.160   0.6842   44.920   0.8318   43.410   1.0870 1.512000 1.368000 
1 1 1   19   17   28 o  123.500   0.6517  122.900   0.8495  124.000   0.9885 -1.152000 1.303000 
1 1 1   19   17   29 o   65.300   0.4343   65.480   0.6415   65.110   0.5855 0.3629000 0.8685000 
1 1 1   19   17   30 o   6.1150   1.8030   5.5980   2.4880   6.6310   2.6100 -1.033000 3.606000 
1 1 1   19   17   31 o   24.520   0.8073   24.560   1.2110   24.490   1.0680 0.6634000E-01 1.615000 
1 1 1   19   17   32 o   49.360   0.5026   50.820   0.7012   47.890   0.7202 2.924000 1.005000 
1 1 1   19   17   33 o   64.400   0.5090   65.270   0.7665   63.540   0.6700 1.725000 1.018000 
1 1 1   19   17   34 o   69.780   0.4711   69.780   0.6706   69.780   0.6618 -0.7095000E-03 0.9422000 
1 1 1   19   17   35 o   89.770   0.5088   90.000   0.7209   89.540   0.7182 0.4610000 1.018000 
1 1 1   19   17   36 o   53.000   0.5117   52.500   0.7249   53.500   0.7225 -0.9969000 1.023000 
1 1 1   19   17   37 o   56.500   0.4918   56.470   0.6864   56.520   0.7046 -0.4893000E-01 0.9836000 
1 1 1   19   17   38 o   32.100   0.7029   31.990   0.9852   32.200   1.0030 -0.2052000 1.406000 
1 1 1   19   17   39 f   42.760   0.5818   42.730   0.8148   42.790   0.8306 -0.6780000E-01 1.164000 
1 1 1   19   17   40 o   53.930   0.5207   53.940   0.7314   53.920   0.7412 0.1840000E-01 1.041000 
1 1 1   19   17   41 o   11.460   1.9630   11.050   2.8520   11.870   2.6980 -0.8229000 3.926000 
1 1 1   19   17   42 o   19.940   1.1640   19.590   1.6870   20.290   1.6040 -0.6988000 2.328000 
1 1 1   19   17   43 o   23.120   1.1600   21.210   1.7550   25.040   1.5180 -3.825000 2.320000 
1 1 1   19   17   44 o   32.690   0.7851   34.390   1.1130   30.990   1.1080 3.396000 1.570000 
1 1 1   19   17   45 o   45.870   0.5696   45.610   0.7998   46.130   0.8113 -0.5231000 1.139000 
1 1 1   19   17   46 o   12.010   1.7800   8.4800   2.9260   15.540   2.0290 -7.056000 3.561000 
1 1 1   19   17   47 o   14.090   1.5910   14.270   2.2560   13.910   2.2450 0.3581000 3.183000 
1 1 1   19   17   48 o   6.7310   1.8460   8.4410   2.8650   5.0210   2.3290 3.419000 3.692000 
1 1 1   19   17   49 o   12.890   1.6780   10.720   2.6970   15.050   1.9970 -4.324000 3.356000 
1 1 1   19   17   50 o   9.3770   1.5440   4.6640   2.2260   14.090   2.1390 -9.426000 3.087000 
1 1 1   19   17   51 o   4.8370   1.6060   4.0750   2.0090   5.5990   2.5070 -1.525000 3.213000 
1 1 1   19   17   52 o   22.100   1.0670   21.700   1.4480   22.500   1.5670 -0.8027000 2.134000 
1 1 1   19   17   53 o   8.3650   1.7280   11.630   2.5270   5.0990   2.3590 6.532000 3.457000 
1 1 1   19   17   54 o   26.630   0.8300   28.050   1.0920   25.210   1.2510 2.839000 1.660000 
1 1 1   19   17   55 o   7.5610   1.9670   8.4760   2.8510   6.6450   2.7110 1.832000 3.934000 
1 1 1   19   17   56 o   17.460   1.2380   17.780   1.8480   17.150   1.6480 0.6221000 2.476000 
1 1 1   19   17   57 o   4.7250   1.5470   4.0680   1.9720   5.3820   2.3830 -1.314000 3.093000 
1 1 1   19   17   58 o   4.9530   1.5810   4.4450   2.0960   5.4620   2.3680 -1.017000 3.162000 
1 1 1   19   18    0 o   44.840   0.8161   44.840   0.8161   44.840   0.8161 0.000000 0.000000 
1 1 1   19   18    1 o  180.100   0.8349  178.800   1.1720  181.500   1.1890 -2.699000 1.670000 
1 1 1   19   18    2 o   76.980   0.5415   76.850   0.7012   77.110   0.8253 -0.2596000 1.083000 
1 1 1   19   18    3 o  354.300   1.5910  354.000   2.2480  354.600   2.2520 -0.5706000 3.182000 
1 1 1   19   18    4 o  106.200   0.5582  104.000   0.7856  108.300   0.7933 -4.303000 1.116000 
1 1 1   19   18    5 o  150.400   0.7150  150.200   1.0120  150.700   1.0110 -0.4546000 1.430000 
1 1 1   19   18    6 o  103.100   0.5455  103.800   0.7769  102.400   0.7660 1.384000 1.091000 
1 1 1   19   18    7 o   98.850   0.6869   97.410   1.0560  100.300   0.8792 -2.882000 1.374000 
1 1 1   19   18    8 o  165.100   0.7718  163.800   1.0850  166.300   1.0980 -2.493000 1.544000 
1 1 1   19   18    9 o  127.100   0.6249  125.800   0.8766  128.500   0.8910 -2.755000 1.250000 
1 1 1   19   18   10 o  131.200   0.6380  131.200   0.9031  131.100   0.9014 0.9146000E-01 1.276000 
1 1 1   19   18   11 o   59.670   0.5001   58.880   0.7072   60.460   0.7073 -1.577000 1.000000 
1 1 1   19   18   12 o   57.710   0.5055   57.240   0.7298   58.180   0.6997 -0.9400000 1.011000 
1 1 1   19   18   13 o  112.800   0.5727  113.200   0.8120  112.500   0.8077 0.6795000 1.145000 
1 1 1   19   18   14 o   72.670   0.4886   72.100   0.7049   73.240   0.6768 -1.147000 0.9772000 
1 1 1   19   18   15 o  165.700   0.7730  166.100   1.0970  165.300   1.0900 0.8592000 1.546000 
1 1 1   19   18   16 o   72.740   0.4494   72.480   0.6017   72.990   0.6678 -0.5102000 0.8988000 
1 1 1   19   18   17 o   47.280   0.5212   48.260   0.7409   46.290   0.7334 1.965000 1.042000 
1 1 1   19   18   18 o   31.910   0.6721   31.730   0.9405   32.090   0.9605 -0.3597000 1.344000 
1 1 1   19   18   19 o   85.960   0.4821   85.880   0.6814   86.050   0.6823 -0.1693000 0.9642000 
1 1 1   19   18   20 o   41.590   0.5496   41.560   0.7718   41.630   0.7826 -0.7178000E-01 1.099000 
1 1 1   19   18   21 o   33.060   0.6341   33.070   0.9053   33.040   0.8882 0.2533000E-01 1.268000 
1 1 1   19   18   22 o   28.490   0.7292   28.720   1.0230   28.260   1.0390 0.4566000 1.458000 
1 1 1   19   18   23 o   92.580   0.4964   91.950   0.7010   93.210   0.7030 -1.256000 0.9928000 
1 1 1   19   18   24 o   29.920   0.6437   30.460   0.9555   29.380   0.8628 1.083000 1.287000 
1 1 1   19   18   25 o   26.260   0.7109   26.660   1.0270   25.860   0.9836 0.8004000 1.422000 
1 1 1   19   18   26 o   36.320   0.5672   36.220   0.8380   36.420   0.7646 -0.1967000 1.134000 
1 1 1   19   18   27 o   33.450   0.8416   32.240   1.3380   34.650   1.0220 -2.411000 1.683000 
1 1 1   19   18   28 o   48.980   0.5068   49.320   0.7113   48.640   0.7221 0.6730000 1.014000 
1 1 1   19   18   29 o   79.370   0.4723   78.880   0.6658   79.860   0.6702 -0.9794000 0.9447000 
1 1 1   19   18   30 o   13.840   1.5700   15.470   1.8940   12.200   2.5040 3.265000 3.140000 
1 1 1   19   18   31 o   27.540   0.7757   28.690   1.0540   26.400   1.1380 2.292000 1.551000 
1 1 1   19   18   32 o   11.230   2.0720   12.610   2.7200   9.8540   3.1260 2.754000 4.144000 
1 1 1   19   18   33 o   62.620   0.4755   62.430   0.6676   62.820   0.6774 -0.3901000 0.9511000 
1 1 1   19   18   34 o   41.450   0.5792   41.500   0.8345   41.400   0.8036 0.1068000 1.158000 
1 1 1   19   18   35 o   28.130   0.8103   29.320   1.0900   26.930   1.2000 2.393000 1.621000 
1 1 1   19   18   36 o   61.380   0.4831   61.970   0.6755   60.790   0.6909 1.185000 0.9663000 
1 1 1   19   18   37 o   15.940   1.3540   16.880   1.8230   15.010   2.0020 1.868000 2.707000 
1 1 1   19   18   38 f   10.320   2.0250   10.660   2.8700   9.9770   2.8580 0.6781000 4.050000 
1 1 1   19   18   39 o   9.8200   2.0960   10.580   2.9530   9.0620   2.9760 1.516000 4.193000 
1 1 1   19   18   40 o   12.220   1.9090   14.130   2.4020   10.310   2.9690 3.819000 3.819000 
1 1 1   19   18   41 o   83.460   0.5066   83.160   0.7156   83.760   0.7172 -0.6000000 1.013000 
1 1 1   19   18   42 o   34.210   0.7367   35.160   1.0220   33.270   1.0610 1.893000 1.473000 
1 1 1   19   18   43 o   46.940   0.6461   47.200   0.9003   46.680   0.9269 0.5166000 1.292000 
1 1 1   19   18   44 f   18.580   1.2500   19.930   1.5980   17.220   1.9220 2.711000 2.499000 
1 1 1   19   18   45 o   31.670   0.7538   32.840   1.0550   30.490   1.0760 2.342000 1.508000 
1 1 1   19   18   46 o   15.220   1.5530   17.100   1.8900   13.340   2.4660 3.769000 3.107000 
1 1 1   19   18   47 o   22.650   0.9724   23.070   1.3400   22.230   1.4090 0.8401000 1.945000 
1 1 1   19   18   48 o   16.460   1.2940   16.900   1.8050   16.030   1.8560 0.8674000 2.589000 
1 1 1   19   18   49 o   26.050   0.9808   27.460   1.2720   24.630   1.4930 2.836000 1.962000 
1 1 1   19   18   50 o   7.7240   2.0000   7.9220   2.8450   7.5250   2.8110 0.3979000 3.999000 
1 1 1   19   18   51 o   27.840   0.8088   26.800   1.2040   28.880   1.0800 -2.080000 1.618000 
1 1 1   19   18   52 o   20.680   1.0580   21.280   1.4450   20.070   1.5450 1.205000 2.116000 
1 1 1   19   18   53 o   11.520   1.8220   11.380   2.6040   11.660   2.5500 -0.2845000 3.644000 
1 1 1   19   18   54 o   8.9060   2.0690   9.9170   2.9080   7.8940   2.9440 2.023000 4.138000 
1 1 1   19   18   55 o   8.8370   1.7400   5.4500   2.4630   12.220   2.4570 -6.773000 3.479000 
1 1 1   19   18   56 o   24.750   0.8216   24.680   1.1850   24.830   1.1380 -0.1408000 1.643000 
1 1 1   19   18   57 o   6.8420   1.7690   8.4450   2.6430   5.2400   2.3510 3.205000 3.537000 
1 1 1   19   18   58 o   8.7550   1.8460   8.7640   2.5980   8.7460   2.6220 0.1782000E-01 3.691000 
1 1 1   19   19    0 o  188.400   1.7390  188.400   1.7390  188.400   1.7390 0.000000 0.000000 
1 1 1   19   19    1 o  177.600   1.1690  177.600   1.1690  177.600   1.1690 0.000000 0.000000 
1 1 1   19   19    2 o  100.500   0.7742  100.500   0.7742  100.500   0.7742 0.000000 0.000000 
1 1 1   19   19    3 o  220.100   1.4240  220.100   1.4240  220.100   1.4240 0.000000 0.000000 
1 1 1   19   19    4 o  118.700   0.8522  118.700   0.8522  118.700   0.8522 0.000000 0.000000 
1 1 1   19   19    5 f  100.000   0.8948  100.000   0.8948  100.000   0.8948 0.000000 0.000000 
1 1 1   19   19    6 o   33.770   1.0670   33.770   1.0670   33.770   1.0670 0.000000 0.000000 
1 1 1   19   19    7 o  153.100   1.0290  153.100   1.0290  153.100   1.0290 0.000000 0.000000 
1 1 1   19   19    8 o  244.700   1.8160  244.700   1.8160  244.700   1.8160 0.000000 0.000000 
1 1 1   19   19    9 o   43.590   1.0500   43.590   1.0500   43.590   1.0500 0.000000 0.000000 
1 1 1   19   19   10 o   55.550   0.7153   55.550   0.7153   55.550   0.7153 0.000000 0.000000 
1 1 1   19   19   11 o   72.130   0.8268   72.130   0.8268   72.130   0.8268 0.000000 0.000000 
1 1 1   19   19   12 o   43.350   0.7959   43.350   0.7959   43.350   0.7959 0.000000 0.000000 
1 1 1   19   19   13 o   36.900   0.9337   36.900   0.9337   36.900   0.9337 0.000000 0.000000 
1 1 1   19   19   14 o   77.330   0.7002   77.330   0.7002   77.330   0.7002 0.000000 0.000000 
1 1 1   19   19   15 o  143.700   0.9670  143.700   0.9670  143.700   0.9670 0.000000 0.000000 
1 1 1   19   19   16 o  126.400   0.8735  126.400   0.8735  126.400   0.8735 0.000000 0.000000 
1 1 1   19   19   17 f   84.360   0.7998   84.360   0.7998   84.360   0.7998 0.000000 0.000000 
1 1 1   19   19   18 o  121.800   0.8453  121.800   0.8453  121.800   0.8453 0.000000 0.000000 
1 1 1   19   19   19 o   62.370   0.5974   62.370   0.5974   62.370   0.5974 0.000000 0.000000 
1 1 1   19   19   20 o   20.150   1.2930   20.150   1.2930   20.150   1.2930 0.000000 0.000000 
1 1 1   19   19   21 o   83.510   0.7664   83.510   0.7664   83.510   0.7664 0.000000 0.000000 
1 1 1   19   19   22 f   49.850   0.6237   49.850   0.6237   49.850   0.6237 0.000000 0.000000 
1 1 1   19   19   23 o   48.590   0.8118   48.590   0.8118   48.590   0.8118 0.000000 0.000000 
1 1 1   19   19   24 o   69.620   0.6514   69.620   0.6514   69.620   0.6514 0.000000 0.000000 
1 1 1   19   19   25 o   13.400   2.2710   13.400   2.2710   13.400   2.2710 0.000000 0.000000 
1 1 1   19   19   26 o   48.630   0.7329   48.630   0.7329   48.630   0.7329 0.000000 0.000000 
1 1 1   19   19   27 o   6.6180   2.7090   6.6180   2.7090   6.6180   2.7090 0.000000 0.000000 
1 1 1   19   19   28 o   18.140   1.5960   18.140   1.5960   18.140   1.5960 0.000000 0.000000 
1 1 1   19   19   29 f   62.720   0.6597   62.720   0.6597   62.720   0.6597 0.000000 0.000000 
1 1 1   19   19   30 o   13.340   2.2090   13.340   2.2090   13.340   2.2090 0.000000 0.000000 
1 1 1   19   19   31 o   51.730   0.8198   51.730   0.8198   51.730   0.8198 0.000000 0.000000 
1 1 1   19   19   32 o   5.0230   2.3440   5.0230   2.3440   5.0230   2.3440 0.000000 0.000000 
1 1 1   19   19   33 o   6.5780   2.7540   6.5780   2.7540   6.5780   2.7540 0.000000 0.000000 
1 1 1   19   19   34 o   82.160   0.6986   82.160   0.6986   82.160   0.6986 0.000000 0.000000 
1 1 1   19   19   35 o   69.640   0.6991   69.640   0.6991   69.640   0.6991 0.000000 0.000000 
1 1 1   19   19   36 o   46.890   0.7827   46.890   0.7827   46.890   0.7827 0.000000 0.000000 
1 1 1   19   19   37 o   14.280   2.1920   14.280   2.1920   14.280   2.1920 0.000000 0.000000 
1 1 1   19   19   38 o   13.440   2.4730   13.440   2.4730   13.440   2.4730 0.000000 0.000000 
1 1 1   19   19   39 o   16.270   2.0590   16.270   2.0590   16.270   2.0590 0.000000 0.000000 
1 1 1   19   19   40 o   6.5440   2.8190   6.5440   2.8190   6.5440   2.8190 0.000000 0.000000 
1 1 1   19   19   41 o   58.960   0.7480   58.960   0.7480   58.960   0.7480 0.000000 0.000000 
1 1 1   19   19   42 o   8.6770   3.2740   8.6770   3.2740   8.6770   3.2740 0.000000 0.000000 
1 1 1   19   19   43 o   11.050   3.1710   11.050   3.1710   11.050   3.1710 0.000000 0.000000 
1 1 1   19   19   44 o   30.950   1.0490   30.950   1.0490   30.950   1.0490 0.000000 0.000000 
1 1 1   19   19   45 o   5.9770   2.6550   5.9770   2.6550   5.9770   2.6550 0.000000 0.000000 
1 1 1   19   19   46 o   18.600   1.7130   18.600   1.7130   18.600   1.7130 0.000000 0.000000 
1 1 1   19   19   47 f   5.4390   2.4850   5.4390   2.4850   5.4390   2.4850 0.000000 0.000000 
1 1 1   19   19   48 f   7.0190   2.8280   7.0190   2.8280   7.0190   2.8280 0.000000 0.000000 
1 1 1   19   19   49 o   8.0640   3.1020   8.0640   3.1020   8.0640   3.1020 0.000000 0.000000 
1 1 1   19   19   50 o   6.9360   2.7480   6.9360   2.7480   6.9360   2.7480 0.000000 0.000000 
1 1 1   19   19   51 o   19.920   1.8990   19.920   1.8990   19.920   1.8990 0.000000 0.000000 
1 1 1   19   19   52 o   11.010   2.8220   11.010   2.8220   11.010   2.8220 0.000000 0.000000 
1 1 1   19   19   53 o   9.4930   2.7680   9.4930   2.7680   9.4930   2.7680 0.000000 0.000000 
1 1 1   19   19   54 o   5.4370   2.4630   5.4370   2.4630   5.4370   2.4630 0.000000 0.000000 
1 1 1   19   19   55 o   8.1970   2.8000   8.1970   2.8000   8.1970   2.8000 0.000000 0.000000 
1 1 1   19   19   56 o   18.780   1.4790   18.780   1.4790   18.780   1.4790 0.000000 0.000000 
1 1 1   19   19   57 o   4.8250   2.2250   4.8250   2.2250   4.8250   2.2250 0.000000 0.000000 
1 1 1   19   19   58 o   6.8080   3.0020   6.8080   3.0020   6.8080   3.0020 0.000000 0.000000 
1 1 1   20    0    0 o   83.280   0.8812   83.280   0.8812   83.280   0.8812 0.000000 0.000000 
1 1 1   20    0    1 o  129.700   0.8599  129.700   0.8599  129.700   0.8599 0.000000 0.000000 
1 1 1   20    0    2 o  256.600   1.6340  256.600   1.6340  256.600   1.6340 0.000000 0.000000 
1 1 1   20    0    3 o  248.200   1.5820  248.200   1.5820  248.200   1.5820 0.000000 0.000000 
1 1 1   20    0    4 o   43.530   0.5749   43.530   0.5749   43.530   0.5749 0.000000 0.000000 
1 1 1   20    0    5 o  222.200   1.4220  222.200   1.4220  222.200   1.4220 0.000000 0.000000 
1 1 1   20    0    6 o   81.290   0.6150   81.290   0.6150   81.290   0.6150 0.000000 0.000000 
1 1 1   20    0    7 o   69.330   0.5729   69.330   0.5729   69.330   0.5729 0.000000 0.000000 
1 1 1   20    0    8 o  113.500   0.7732  113.500   0.7732  113.500   0.7732 0.000000 0.000000 
1 1 1   20    0    9 o  134.000   0.8886  134.000   0.8886  134.000   0.8886 0.000000 0.000000 
1 1 1   20    0   10 o   15.610   1.2950   15.610   1.2950   15.610   1.2950 0.000000 0.000000 
1 1 1   20    0   11 o  134.800   0.8912  134.800   0.8912  134.800   0.8912 0.000000 0.000000 
1 1 1   20    0   12 o   76.150   0.5970   76.150   0.5970   76.150   0.5970 0.000000 0.000000 
1 1 1   20    0   13 o   91.460   0.6599   91.460   0.6599   91.460   0.6599 0.000000 0.000000 
1 1 1   20    0   14 o  100.500   0.7042  100.500   0.7042  100.500   0.7042 0.000000 0.000000 
1 1 1   20    0   15 o  111.500   0.7624  111.500   0.7624  111.500   0.7624 0.000000 0.000000 
1 1 1   20    0   16 o   62.750   0.5807   62.750   0.5807   62.750   0.5807 0.000000 0.000000 
1 1 1   20    0   17 o  109.300   0.7524  109.300   0.7524  109.300   0.7524 0.000000 0.000000 
1 1 1   20    0   18 o  110.900   0.7654  110.900   0.7654  110.900   0.7654 0.000000 0.000000 
1 1 1   20    0   19 o  129.600   0.8678  129.600   0.8678  129.600   0.8678 0.000000 0.000000 
1 1 1   20    0   20 o  253.300   1.6140  253.300   1.6140  253.300   1.6140 0.000000 0.000000 
1 1 1   20    0   21 o   81.100   0.6371   81.100   0.6371   81.100   0.6371 0.000000 0.000000 
1 1 1   20    0   22 o   87.670   0.6578   87.670   0.6578   87.670   0.6578 0.000000 0.000000 
1 1 1   20    0   23 o   64.820   0.6035   64.820   0.6035   64.820   0.6035 0.000000 0.000000 
1 1 1   20    0   24 o   15.500   1.6150   15.500   1.6150   15.500   1.6150 0.000000 0.000000 
1 1 1   20    0   25 o  126.700   0.8508  126.700   0.8508  126.700   0.8508 0.000000 0.000000 
1 1 1   20    0   26 o   49.520   0.6354   49.520   0.6354   49.520   0.6354 0.000000 0.000000 
1 1 1   20    0   27 o  128.300   0.8603  128.300   0.8603  128.300   0.8603 0.000000 0.000000 
1 1 1   20    0   28 o   44.460   0.6822   44.460   0.6822   44.460   0.6822 0.000000 0.000000 
1 1 1   20    0   29 f   87.110   0.6627   87.110   0.6627   87.110   0.6627 0.000000 0.000000 
1 1 1   20    0   30 o   43.400   0.6814   43.400   0.6814   43.400   0.6814 0.000000 0.000000 
1 1 1   20    0   31 o   96.380   0.7059   96.380   0.7059   96.380   0.7059 0.000000 0.000000 
1 1 1   20    0   32 o   52.290   0.6303   52.290   0.6303   52.290   0.6303 0.000000 0.000000 
1 1 1   20    0   33 o   30.250   1.3400   30.250   1.3400   30.250   1.3400 0.000000 0.000000 
1 1 1   20    0   34 o   6.1710   2.5420   6.1710   2.5420   6.1710   2.5420 0.000000 0.000000 
1 1 1   20    0   35 o   6.3090   2.5700   6.3090   2.5700   6.3090   2.5700 0.000000 0.000000 
1 1 1   20    0   36 o   28.360   1.1350   28.360   1.1350   28.360   1.1350 0.000000 0.000000 
1 1 1   20    0   37 o   25.790   1.1850   25.790   1.1850   25.790   1.1850 0.000000 0.000000 
1 1 1   20    0   38 o   42.500   0.7030   42.500   0.7030   42.500   0.7030 0.000000 0.000000 
1 1 1   20    0   39 o   27.260   0.9955   27.260   0.9955   27.260   0.9955 0.000000 0.000000 
1 1 1   20    0   40 o   22.160   1.6140   22.160   1.6140   22.160   1.6140 0.000000 0.000000 
1 1 1   20    0   41 o   5.1590   2.2990   5.1590   2.2990   5.1590   2.2990 0.000000 0.000000 
1 1 1   20    0   42 o   35.550   0.7424   35.550   0.7424   35.550   0.7424 0.000000 0.000000 
1 1 1   20    0   43 o   24.900   0.9801   24.900   0.9801   24.900   0.9801 0.000000 0.000000 
1 1 1   20    0   44 o   12.740   2.2070   12.740   2.2070   12.740   2.2070 0.000000 0.000000 
1 1 1   20    0   45 o   4.9590   2.3020   4.9590   2.3020   4.9590   2.3020 0.000000 0.000000 
1 1 1   20    0   46 o   10.340   2.8690   10.340   2.8690   10.340   2.8690 0.000000 0.000000 
1 1 1   20    0   47 o   30.030   0.9320   30.030   0.9320   30.030   0.9320 0.000000 0.000000 
1 1 1   20    0   48 o   5.9620   2.5080   5.9620   2.5080   5.9620   2.5080 0.000000 0.000000 
1 1 1   20    0   49 o   26.610   0.9793   26.610   0.9793   26.610   0.9793 0.000000 0.000000 
1 1 1   20    0   50 o   19.140   1.2940   19.140   1.2940   19.140   1.2940 0.000000 0.000000 
1 1 1   20    0   51 o   14.920   1.5960   14.920   1.5960   14.920   1.5960 0.000000 0.000000 
1 1 1   20    0   52 o   23.250   1.1090   23.250   1.1090   23.250   1.1090 0.000000 0.000000 
1 1 1   20    0   53 o   9.2280   3.0430   9.2280   3.0430   9.2280   3.0430 0.000000 0.000000 
1 1 1   20    0   54 o   22.210   1.4620   22.210   1.4620   22.210   1.4620 0.000000 0.000000 
1 1 1   20    0   55 o   4.6370   2.1170   4.6370   2.1170   4.6370   2.1170 0.000000 0.000000 
1 1 1   20    0   56 o   8.5210   2.4360   8.5210   2.4360   8.5210   2.4360 0.000000 0.000000 
1 1 1   20    0   57 o   4.6040   1.9690   4.6040   1.9690   4.6040   1.9690 0.000000 0.000000 
1 1 1   20    0   58 o   10.090   2.9510   10.090   2.9510   10.090   2.9510 0.000000 0.000000 
1 1 1   20    0   59 o   21.060   1.5370   21.060   1.5370   21.060   1.5370 0.000000 0.000000 
1 1 1   20    0   60 o   5.2270   2.4520   5.2270   2.4520   5.2270   2.4520 0.000000 0.000000 
1 1 1   20    1    0 o   14.780   1.2650   14.780   1.2650   14.780   1.2650 0.000000 0.000000 
1 1 1   20    1    1 o  123.900   0.5859  123.900   0.8283  124.000   0.8288 -0.1249000 1.172000 
1 1 1   20    1    2 o  186.100   0.8471  186.500   1.2010  185.600   1.1950 0.8584000 1.694000 
1 1 1   20    1    3 o  134.600   0.6303  135.300   0.8954  133.900   0.8873 1.419000 1.261000 
1 1 1   20    1    4 o  174.300   0.7978  173.800   1.1250  174.800   1.1310 -1.019000 1.596000 
1 1 1   20    1    5 o  179.700   0.8208  178.900   1.1560  180.500   1.1650 -1.549000 1.642000 
1 1 1   20    1    6 o   85.200   0.4441   85.290   0.6274   85.110   0.6287 0.1799000 0.8882000 
1 1 1   20    1    7 o   56.810   0.3910   56.990   0.5433   56.640   0.5625 0.3434000 0.7820000 
1 1 1   20    1    8 o  136.600   0.6385  136.500   0.9019  136.700   0.9040 -0.1984000 1.277000 
1 1 1   20    1    9 o  230.500   1.0410  231.100   1.4760  229.900   1.4690 1.229000 2.082000 
1 1 1   20    1   10 o   39.700   0.4287   39.510   0.6066   39.900   0.6060 -0.3884000 0.8574000 
1 1 1   20    1   11 o   96.140   0.4798   97.030   0.6834   95.250   0.6736 1.778000 0.9595000 
1 1 1   20    1   12 o   8.5730   1.6100   7.2880   2.4020   9.8570   2.1430 -2.569000 3.219000 
1 1 1   20    1   13 o   64.610   0.3997   64.350   0.5671   64.870   0.5636 -0.5237000 0.7995000 
1 1 1   20    1   14 o  113.800   0.5482  113.800   0.7748  113.800   0.7758 0.1387000E-01 1.096000 
1 1 1   20    1   15 o   77.220   0.4281   77.340   0.6053   77.100   0.6056 0.2405000 0.8563000 
1 1 1   20    1   16 o   66.820   0.4141   66.490   0.5849   67.140   0.5863 -0.6504000 0.8282000 
1 1 1   20    1   17 o   58.390   0.4141   58.840   0.5879   57.940   0.5832 0.8965000 0.8281000 
1 1 1   20    1   18 o   53.840   0.4291   53.750   0.6074   53.940   0.6061 -0.1895000 0.8581000 
1 1 1   20    1   19 o   71.580   0.4331   71.140   0.6121   72.030   0.6129 -0.8906000 0.8662000 
1 1 1   20    1   20 o  287.600   1.2930  287.900   1.8300  287.300   1.8260 0.5211000 2.585000 
1 1 1   20    1   21 o   91.080   0.4749   91.360   0.6737   90.800   0.6696 0.5673000 0.9498000 
1 1 1   20    1   22 o  124.300   0.5912  124.200   0.8357  124.400   0.8363 -0.2535000 1.182000 
1 1 1   20    1   23 o  126.700   0.6024  127.100   0.8538  126.400   0.8501 0.6527000 1.205000 
1 1 1   20    1   24 o   18.080   0.9896   18.100   1.4250   18.070   1.3740 0.3319000E-01 1.979000 
1 1 1   20    1   25 o   21.600   0.8259   20.910   1.1770   22.300   1.1590 -1.394000 1.652000 
1 1 1   20    1   26 o   95.460   0.4881   95.050   0.6877   95.870   0.6929 -0.8130000 0.9763000 
1 1 1   20    1   27 o  108.800   0.5355  108.900   0.7571  108.700   0.7575 0.2021000 1.071000 
1 1 1   20    1   28 o   33.580   0.5680   33.180   0.8001   33.980   0.8065 -0.8044000 1.136000 
1 1 1   20    1   29 o   75.110   0.4426   75.560   0.6240   74.650   0.6278 0.9078000 0.8852000 
1 1 1   20    1   30 o   5.0830   1.6310   5.3310   2.3680   4.8360   2.2440 0.4955000 3.262000 
1 1 1   20    1   31 o   98.490   0.5047   98.310   0.7127   98.680   0.7147 -0.3686000 1.009000 
1 1 1   20    1   32 o   17.740   1.0510   18.010   1.4600   17.470   1.5110 0.5407000 2.101000 
1 1 1   20    1   33 o   61.920   0.5115   61.930   0.7224   61.910   0.7243 0.2422000E-01 1.023000 
1 1 1   20    1   34 o   22.920   0.8184   23.130   1.1590   22.710   1.1560 0.4247000 1.637000 
1 1 1   20    1   35 o   19.780   0.9376   19.000   1.3890   20.560   1.2600 -1.565000 1.875000 
1 1 1   20    1   36 o   21.640   0.8545   21.700   1.1880   21.570   1.2280 0.1238000 1.709000 
1 1 1   20    1   37 o   37.940   0.7139   37.200   1.1500   38.680   0.8466 -1.480000 1.428000 
1 1 1   20    1   38 o   44.980   0.4810   44.810   0.6780   45.160   0.6825 -0.3465000 0.9620000 
1 1 1   20    1   39 o   24.100   0.9318   21.580   1.5580   26.630   1.0220 -5.045000 1.864000 
1 1 1   20    1   40 o   16.170   1.3430   15.590   1.9430   16.750   1.8560 -1.167000 2.687000 
1 1 1   20    1   41 o   52.820   0.4732   52.660   0.7436   52.990   0.5855 -0.3310000 0.9464000 
1 1 1   20    1   42 o   24.570   0.7735   24.670   1.0700   24.470   1.1180 0.1957000 1.547000 
1 1 1   20    1   43 o   38.390   0.5201   38.440   0.6897   38.340   0.7788 0.9410000E-01 1.040000 
1 1 1   20    1   44 o   14.940   1.3780   11.260   2.3020   18.620   1.5170 -7.355000 2.756000 
1 1 1   20    1   45 o   29.510   0.6590   28.890   0.8966   30.140   0.9662 -1.251000 1.318000 
1 1 1   20    1   46 o   42.680   0.5241   43.130   0.7403   42.230   0.7419 0.8977000 1.048000 
1 1 1   20    1   47 o   22.790   0.8497   23.260   1.1830   22.310   1.2200 0.9515000 1.699000 
1 1 1   20    1   48 o   28.090   0.6870   28.180   0.9640   27.990   0.9792 0.1888000 1.374000 
1 1 1   20    1   49 o   25.500   0.7539   25.520   1.1380   25.480   0.9898 0.3725000E-01 1.508000 
1 1 1   20    1   50 o   35.100   0.5764   35.340   0.8791   34.860   0.7456 0.4802000 1.153000 
1 1 1   20    1   51 o   11.000   1.9210   11.730   3.0360   10.270   2.3540 1.461000 3.841000 
1 1 1   20    1   52 o   42.610   0.5673   42.360   0.9259   42.850   0.6558 -0.4921000 1.135000 
1 1 1   20    1   53 o   22.030   1.4420  ?   ?    22.030   1.4420      ?      ? 
1 1 1   20    1   54 o   31.530   0.5633   30.900   0.7756   32.160   0.8171 -1.261000 1.127000 
1 1 1   20    1   55 o   7.0430   1.8220   5.6130   2.2800   8.4730   2.8430 -2.860000 3.644000 
1 1 1   20    1   56 o   9.1930   1.5840   9.4670   2.1190   8.9190   2.3550 0.5485000 3.168000 
1 1 1   20    1   57 o   12.790   1.3790   15.140   2.0760   10.440   1.8170 4.693000 2.759000 
1 1 1   20    1   58 o   10.460   2.2450   8.3560   2.9430   12.560   3.3900 -4.199000 4.489000 
1 1 1   20    1   59 o   14.740   1.5200   14.480   2.1970   15.000   2.1010 -0.5195000 3.040000 
1 1 1   20    1   60 o   5.4250   1.7820   5.5360   2.5530   5.3130   2.4890 0.2229000 3.565000 
1 1 1   20    2    0 o   82.470   0.6178   82.470   0.6178   82.470   0.6178 0.000000 0.000000 
1 1 1   20    2    1 o  230.700   1.0410  231.200   1.4760  230.200   1.4690 0.9982000 2.083000 
1 1 1   20    2    2 o  108.800   0.5289  108.400   0.7453  109.200   0.7507 -0.8916000 1.058000 
1 1 1   20    2    3 o  117.900   0.5634  118.800   0.8031  117.000   0.7906 1.832000 1.127000 
1 1 1   20    2    4 o  301.100   1.3520  300.200   1.9060  302.000   1.9180 -1.830000 2.704000 
1 1 1   20    2    5 o  133.000   0.6247  133.300   0.8850  132.700   0.8819 0.6633000 1.249000 
1 1 1   20    2    6 o  212.900   0.9641  213.700   1.3690  212.100   1.3580 1.552000 1.928000 
1 1 1   20    2    7 o  112.400   0.5417  112.200   0.7666  112.500   0.7657 -0.3195000 1.083000 
1 1 1   20    2    8 o  149.100   0.6908  149.200   0.9775  149.100   0.9764 0.6540000E-01 1.382000 
1 1 1   20    2    9 o   22.800   0.7204   22.740   1.0830   22.870   0.9497 -0.1287000 1.441000 
1 1 1   20    2   10 o  173.900   0.7953  174.200   1.1270  173.600   1.1230 0.6079000 1.591000 
1 1 1   20    2   11 o  161.800   0.7434  161.900   1.0520  161.700   1.0510 0.2259000 1.487000 
1 1 1   20    2   12 o   95.620   0.4806   96.330   0.6839   94.910   0.6754 1.426000 0.9613000 
1 1 1   20    2   13 o   30.830   0.5221   31.330   0.7266   30.320   0.7499 1.006000 1.044000 
1 1 1   20    2   14 o   65.940   0.4076   65.480   0.5750   66.410   0.5778 -0.9282000 0.8152000 
1 1 1   20    2   15 o  277.200   1.2460  277.800   1.7670  276.500   1.7580 1.344000 2.493000 
1 1 1   20    2   16 o   71.710   0.4220   71.210   0.5958   72.200   0.5979 -0.9887000 0.8440000 
1 1 1   20    2   17 o   82.910   0.4487   83.180   0.6377   82.640   0.6314 0.5358000 0.8974000 
1 1 1   20    2   18 o   95.910   0.4889   95.830   0.6921   96.000   0.6909 -0.1719000 0.9779000 
1 1 1   20    2   19 o   84.800   0.4585   84.980   0.6520   84.630   0.6448 0.3515000 0.9169000 
1 1 1   20    2   20 o  254.600   1.1470  254.500   1.6220  254.800   1.6230 -0.3158000 2.294000 
1 1 1   20    2   21 o  106.900   0.5264  106.400   0.7431  107.300   0.7457 -0.8910000 1.053000 
1 1 1   20    2   22 o  132.700   0.6247  131.800   0.8792  133.500   0.8876 -1.760000 1.249000 
1 1 1   20    2   23 o  125.700   0.5986  125.600   0.8455  125.700   0.8475 -0.9527000E-01 1.197000 
1 1 1   20    2   24 o   55.490   0.4388   55.080   0.6189   55.900   0.6221 -0.8190000 0.8775000 
1 1 1   20    2   25 o   75.960   0.4418   75.050   0.6229   76.880   0.6267 -1.827000 0.8836000 
1 1 1   20    2   26 o  128.100   0.6063  128.400   0.8594  127.800   0.8554 0.6645000 1.213000 
1 1 1   20    2   27 o  106.100   0.5263  105.700   0.7420  106.500   0.7466 -0.8562000 1.053000 
1 1 1   20    2   28 o   82.230   0.4552   81.870   0.6403   82.590   0.6471 -0.7215000 0.9104000 
1 1 1   20    2   29 o   83.810   0.4607   83.200   0.6491   84.420   0.6540 -1.218000 0.9215000 
1 1 1   20    2   30 o   59.200   0.4345   59.580   0.6112   58.820   0.6179 0.7625000 0.8691000 
1 1 1   20    2   31 o   58.270   0.4403   57.250   0.6212   59.280   0.6241 -2.028000 0.8806000 
1 1 1   20    2   32 o   17.170   1.0710   16.520   1.5740   17.820   1.4510 -1.296000 2.141000 
1 1 1   20    2   33 o  152.000   0.7096  152.100   1.0040  152.000   1.0030 0.1906000E-01 1.419000 
1 1 1   20    2   34 o   7.2160   1.7550   5.1830   2.3180   9.2500   2.6350 -4.066000 3.510000 
1 1 1   20    2   35 o   14.620   1.2850   14.130   1.8650   15.110   1.7680 -0.9757000 2.570000 
1 1 1   20    2   36 o   36.340   0.5536   36.130   0.7806   36.540   0.7852 -0.4092000 1.107000 
1 1 1   20    2   37 o   27.920   0.9285   32.020   1.0980   23.820   1.4980 8.196000 1.857000 
1 1 1   20    2   38 o   22.910   0.7698   23.320   1.1040   22.490   1.0740 0.8242000 1.540000 
1 1 1   20    2   39 o   30.270   0.6269   31.290   0.9114   29.250   0.8609 2.044000 1.254000 
1 1 1   20    2   40 o   29.320   0.9451   26.940   1.3620   31.690   1.3110 -4.744000 1.890000 
1 1 1   20    2   41 o   32.460   0.6218   31.440   0.8895   33.490   0.8691 -2.048000 1.244000 
1 1 1   20    2   42 o   17.290   1.0870   17.090   1.5320   17.480   1.5430 -0.3820000 2.174000 
1 1 1   20    2   43 o   18.510   1.0180   17.800   1.4920   19.220   1.3860 -1.420000 2.036000 
1 1 1   20    2   44 o   42.650   0.5218   42.140   0.7435   43.150   0.7323 -1.005000 1.044000 
1 1 1   20    2   45 o   50.030   0.4814   49.930   0.6819   50.130   0.6798 -0.1949000 0.9629000 
1 1 1   20    2   46 o   42.110   0.5247   42.170   0.7490   42.040   0.7350 0.1330000 1.049000 
1 1 1   20    2   47 o   30.870   0.6410   30.840   0.9076   30.900   0.9055 -0.6411000E-01 1.282000 
1 1 1   20    2   48 o   25.660   0.8689   25.860   1.3630   25.450   1.0770 0.4093000 1.738000 
1 1 1   20    2   49 o   33.710   0.7972  ?   ?    33.710   0.7972      ?      ? 
1 1 1   20    2   50 o   30.240   0.8506  ?   ?    30.240   0.8506      ?      ? 
1 1 1   20    2   51 o   34.220   0.7055   34.410   1.1830   34.020   0.7693 0.3907000 1.411000 
1 1 1   20    2   52 o   31.190   0.6321   31.750   0.9603   30.630   0.8221 1.117000 1.264000 
1 1 1   20    2   53 o   4.9700   1.5750   5.5130   2.3470   4.4270   2.1020 1.086000 3.151000 
1 1 1   20    2   54 f   18.150   0.9433   17.610   1.3130   18.700   1.3550 -1.094000 1.887000 
1 1 1   20    2   55 o   6.3820   1.7050   5.6430   2.2990   7.1220   2.5170 -1.480000 3.409000 
1 1 1   20    2   56 o   8.5180   1.6280   8.8770   2.2270   8.1590   2.3750 0.7178000 3.256000 
1 1 1   20    2   57 o   10.770   1.6110   11.030   2.6000   10.510   1.9030 0.5258000 3.222000 
1 1 1   20    2   58 o   11.880   2.0250   7.6440   2.8440   16.120   2.8840 -8.481000 4.051000 
1 1 1   20    2   59 o   12.510   2.1140   12.250   2.5770   12.770   3.3530 -0.5214000 4.228000 
1 1 1   20    2   60 o   6.9610   2.0340   7.2430   2.9300   6.6780   2.8210 0.5642000 4.067000 
1 1 1   20    2   61 o   4.1680   2.0040  ?   ?    4.1680   2.0040      ?      ? 
1 1 1   20    3    0 o  128.800   0.8558  128.800   0.8558  128.800   0.8558 0.000000 0.000000 
1 1 1   20    3    1 o  115.000   0.5497  114.900   0.7756  115.100   0.7792 -0.1886000 1.099000 
1 1 1   20    3    2 o   30.470   0.5136   31.680   0.7247   29.250   0.7279 2.430000 1.027000 
1 1 1   20    3    3 o   49.900   0.4008   50.120   0.5624   49.680   0.5712 0.4408000 0.8015000 
1 1 1   20    3    4 o  222.300   1.0060  221.000   1.4140  223.600   1.4310 -2.628000 2.012000 
1 1 1   20    3    5 o  102.700   0.5081  103.100   0.7218  102.200   0.7153 0.8413000 1.016000 
1 1 1   20    3    6 o  217.800   0.9858  219.000   1.4020  216.700   1.3870 2.313000 1.972000 
1 1 1   20    3    7 f   84.060   0.4457   84.080   0.6320   84.040   0.6287 0.4079000E-01 0.8915000 
1 1 1   20    3    8 o  156.100   0.7202  155.100   1.0120  157.100   1.0250 -2.069000 1.440000 
1 1 1   20    3    9 o   52.470   0.3993   52.640   0.5693   52.300   0.5601 0.3430000 0.7986000 
1 1 1   20    3   10 f  260.100   1.1710  260.300   1.6580  260.000   1.6550 0.3558000 2.342000 
1 1 1   20    3   11 o  107.700   0.5252  107.400   0.7417  108.100   0.7437 -0.7493000 1.050000 
1 1 1   20    3   12 o  136.100   0.6366  136.400   0.9012  135.900   0.8993 0.4190000 1.273000 
1 1 1   20    3   13 o   74.110   0.4195   74.470   0.5966   73.740   0.5897 0.7318000 0.8389000 
1 1 1   20    3   14 o   87.480   0.4567   87.240   0.6424   87.720   0.6494 -0.4864000 0.9135000 
1 1 1   20    3   15 o   98.190   0.4930   98.130   0.6956   98.250   0.6987 -0.1158000 0.9859000 
1 1 1   20    3   16 o   20.300   0.8103   20.550   1.1240   20.050   1.1680 0.5009000 1.621000 
1 1 1   20    3   17 o   52.430   0.4588   52.270   0.6038   52.590   0.6910 -0.3178000 0.9176000 
1 1 1   20    3   18 o  156.100   0.7215  156.600   1.0240  155.700   1.0170 0.9451000 1.443000 
1 1 1   20    3   19 o   72.290   0.4336   72.540   0.6131   72.030   0.6133 0.5066000 0.8671000 
1 1 1   20    3   20 o  124.600   0.5934  125.100   0.8418  124.100   0.8366 1.050000 1.187000 
1 1 1   20    3   21 o   71.280   0.4279   70.810   0.6083   71.740   0.6019 -0.9286000 0.8558000 
1 1 1   20    3   22 o  108.400   0.5315  107.600   0.7475  109.100   0.7556 -1.540000 1.063000 
1 1 1   20    3   23 o  128.900   0.6110  128.300   0.8625  129.600   0.8657 -1.224000 1.222000 
1 1 1   20    3   24 o   53.110   0.4402   52.830   0.6214   53.390   0.6236 -0.5631000 0.8804000 
1 1 1   20    3   25 o   65.340   0.4272   65.150   0.6062   65.540   0.6022 -0.3939000 0.8544000 
1 1 1   20    3   26 o   57.590   0.4255   57.550   0.5986   57.630   0.6047 -0.8229000E-01 0.8509000 
1 1 1   20    3   27 o   97.290   0.4957   95.880   0.6957   98.710   0.7063 -2.825000 0.9914000 
1 1 1   20    3   28 o   98.130   0.4992   97.560   0.7016   98.690   0.7103 -1.127000 0.9984000 
1 1 1   20    3   29 o  111.600   0.5469  111.500   0.7734  111.700   0.7733 -0.1687000 1.094000 
1 1 1   20    3   30 o   11.330   1.6520   10.780   2.4090   11.890   2.2600 -1.109000 3.303000 
1 1 1   20    3   31 o  120.500   0.5840  119.800   0.8232  121.200   0.8286 -1.416000 1.168000 
1 1 1   20    3   32 o   20.060   0.9212   20.290   1.2840   19.830   1.3210 0.4617000 1.842000 
1 1 1   20    3   33 o   61.600   0.4408   60.990   0.6212   62.220   0.6257 -1.234000 0.8817000 
1 1 1   20    3   34 o   38.790   0.5242   38.870   0.7181   38.710   0.7639 0.1559000 1.048000 
1 1 1   20    3   35 o   38.500   0.5139   38.510   0.7498   38.490   0.7030 0.1606000E-01 1.028000 
1 1 1   20    3   36 o   45.260   0.4640   45.010   0.6862   45.520   0.6246 -0.5074000 0.9279000 
1 1 1   20    3   37 o   63.280   0.4744   62.830   0.7071   63.720   0.6327 -0.8914000 0.9489000 
1 1 1   20    3   38 o   28.220   0.6766   28.820   0.9342   27.610   0.9790 1.207000 1.353000 
1 1 1   20    3   39 o   45.180   0.4911   45.420   0.6871   44.940   0.7018 0.4831000 0.9822000 
1 1 1   20    3   40 o   33.870   0.7518   36.130   1.0960   31.620   1.0300 4.508000 1.504000 
1 1 1   20    3   41 o   45.520   0.4991   45.470   0.7074   45.580   0.7043 -0.1100000 0.9982000 
1 1 1   20    3   42 o   16.140   1.1850   15.340   1.7530   16.940   1.5950 -1.597000 2.370000 
1 1 1   20    3   43 o   9.9640   1.8360   9.8470   2.6130   10.080   2.5810 -0.2350000 3.672000 
1 1 1   20    3   44 o   27.570   0.7363   26.720   1.0790   28.430   1.0020 -1.706000 1.473000 
1 1 1   20    3   45 o   53.680   0.4679   53.770   0.6581   53.590   0.6652 0.1804000 0.9358000 
1 1 1   20    3   46 f   9.4910   1.7270   5.9230   2.6830   13.060   2.1770 -7.135000 3.455000 
1 1 1   20    3   47 o   24.520   0.8981   25.060   1.3780   23.990   1.1520 1.075000 1.796000 
1 1 1   20    3   48 o   7.3920   1.9960   8.6620   3.0630   6.1220   2.5600 2.539000 3.992000 
1 1 1   20    3   49 o   33.080   0.7321   34.230   1.2090   31.930   0.8261 2.303000 1.464000 
1 1 1   20    3   50 o   5.1730   1.6400   4.6090   2.2270   5.7370   2.4080 -1.128000 3.280000 
1 1 1   20    3   51 o   17.830   0.9944   18.590   1.3810   17.070   1.4320 1.519000 1.989000 
1 1 1   20    3   52 o   13.050   1.3910   12.990   1.9430   13.110   1.9920 -0.1179000 2.783000 
1 1 1   20    3   53 o   9.1690   1.3790   4.1840   2.0280   14.150   1.8690 -9.970000 2.758000 
1 1 1   20    3   54 o   6.7840   1.7050   8.2500   2.5130   5.3190   2.3060 2.931000 3.411000 
1 1 1   20    3   55 o   11.910   1.4150   9.3880   2.2630   14.440   1.6990 -5.053000 2.830000 
1 1 1   20    3   56 o   7.0480   1.7100   6.8030   2.3660   7.2930   2.4700 -0.4893000 3.420000 
1 1 1   20    3   57 o   6.4770   2.4470  ?   ?    6.4770   2.4470      ?      ? 
1 1 1   20    3   58 o   6.6810   1.6780   6.0720   2.6190   7.2890   2.1000 -1.217000 3.357000 
1 1 1   20    3   59 o   17.040   1.6400   17.690   1.7410   16.390   2.7790 1.299000 3.279000 
1 1 1   20    3   60 o   7.4440   2.0340   7.0980   2.8720   7.7890   2.8820 -0.6911000 4.069000 
1 1 1   20    3   61 o   4.5090   1.5430   4.5330   2.1950   4.4860   2.1700 0.4683000E-01 3.087000 
1 1 1   20    4    0 o  168.000   1.0880  168.000   1.0880  168.000   1.0880 0.000000 0.000000 
1 1 1   20    4    1 o  128.300   0.6023  128.600   0.8538  128.000   0.8498 0.6366000 1.205000 
1 1 1   20    4    2 o  176.900   0.8084  177.200   1.1450  176.700   1.1420 0.5217000 1.617000 
1 1 1   20    4    3 o  116.700   0.5589  116.500   0.7894  116.900   0.7914 -0.3796000 1.118000 
1 1 1   20    4    4 o  144.900   0.6740  144.000   0.9475  145.900   0.9589 -1.844000 1.348000 
1 1 1   20    4    5 o  239.000   1.0790  239.000   1.5250  239.100   1.5260 -0.1113000 2.157000 
1 1 1   20    4    6 o  103.200   0.5076  103.600   0.7200  102.800   0.7156 0.8055000 1.015000 
1 1 1   20    4    7 o  127.200   0.6002  127.700   0.8519  126.700   0.8458 1.027000 1.200000 
1 1 1   20    4    8 f   93.280   0.4742   93.300   0.6733   93.260   0.6680 0.3745000E-01 0.9485000 
1 1 1   20    4    9 o   70.920   0.4124   71.050   0.5886   70.790   0.5777 0.2575000 0.8247000 
1 1 1   20    4   10 o  150.400   0.6952  151.100   0.9886  149.600   0.9776 1.465000 1.390000 
1 1 1   20    4   11 o   29.380   0.5431   29.310   0.7605   29.460   0.7755 -0.1508000 1.086000 
1 1 1   20    4   12 o  102.600   0.5060  102.400   0.7140  102.800   0.7170 -0.4582000 1.012000 
1 1 1   20    4   13 o   69.940   0.4130   70.440   0.5872   69.440   0.5810 1.002000 0.8261000 
1 1 1   20    4   14 o  131.400   0.6185  131.600   0.8757  131.200   0.8738 0.4111000 1.237000 
1 1 1   20    4   15 o   90.670   0.4679   91.150   0.6654   90.190   0.6580 0.9580000 0.9358000 
1 1 1   20    4   16 o   44.640   0.4450   45.880   0.6185   43.400   0.6401 2.481000 0.8901000 
1 1 1   20    4   17 o   33.030   0.5396   32.790   0.7571   33.270   0.7691 -0.4807000 1.079000 
1 1 1   20    4   18 o  124.900   0.5943  125.300   0.8431  124.400   0.8377 0.9732000 1.189000 
1 1 1   20    4   19 o  123.400   0.5889  123.300   0.8315  123.500   0.8342 -0.1566000 1.178000 
1 1 1   20    4   20 o   39.240   0.4924   39.530   0.6896   38.950   0.7030 0.5859000 0.9848000 
1 1 1   20    4   21 o  100.400   0.5036  100.000   0.7106  100.800   0.7139 -0.7797000 1.007000 
1 1 1   20    4   22 o  124.200   0.5918  123.100   0.8307  125.400   0.8432 -2.241000 1.184000 
1 1 1   20    4   23 o   71.140   0.4352   71.610   0.6193   70.660   0.6115 0.9493000 0.8703000 
1 1 1   20    4   24 o   47.470   0.4587   46.080   0.6565   48.860   0.6407 -2.771000 0.9173000 
1 1 1   20    4   25 o   66.300   0.4307   66.030   0.6087   66.560   0.6095 -0.5335000 0.8614000 
1 1 1   20    4   26 o   29.770   0.6262   29.740   0.8826   29.810   0.8886 -0.6540000E-01 1.252000 
1 1 1   20    4   27 o   71.850   0.4355   70.800   0.6178   72.900   0.6140 -2.109000 0.8710000 
1 1 1   20    4   28 o   42.930   0.4832   42.890   0.6805   42.980   0.6862 -0.8796000E-01 0.9664000 
1 1 1   20    4   29 o   49.650   0.4507   50.210   0.6379   49.090   0.6367 1.119000 0.9013000 
1 1 1   20    4   30 o   28.920   0.6553   29.020   0.9115   28.820   0.9418 0.1989000 1.311000 
1 1 1   20    4   31 o   67.700   0.4375   66.710   0.6156   68.680   0.6218 -1.972000 0.8750000 
1 1 1   20    4   32 o   75.010   0.4303   74.900   0.6457   75.120   0.5691 -0.2190000 0.8607000 
1 1 1   20    4   33 o   83.160   0.4430   83.320   0.6594   83.000   0.5919 0.3177000 0.8861000 
1 1 1   20    4   34 o   67.450   0.4230   67.180   0.6314   67.720   0.5632 -0.5420000 0.8461000 
1 1 1   20    4   35 o   34.320   0.5884   34.570   0.8175   34.060   0.8466 0.5133000 1.177000 
1 1 1   20    4   36 o   26.980   0.7139   27.250   0.9932   26.700   1.0260 0.5517000 1.428000 
1 1 1   20    4   37 o   42.840   0.5382   41.970   0.8051   43.720   0.7145 -1.758000 1.076000 
1 1 1   20    4   38 o   47.100   0.4768   47.620   0.6639   46.590   0.6844 1.032000 0.9535000 
1 1 1   20    4   39 o   87.510   0.5529   86.110   0.7777   88.910   0.7861 -2.805000 1.106000 
1 1 1   20    4   40 o   63.790   0.5563   62.730   0.6432   64.850   0.9079 -2.126000 1.113000 
1 1 1   20    4   41 o   19.200   1.0000   18.640   1.4490   19.770   1.3790 -1.126000 2.000000 
1 1 1   20    4   42 f   32.410   0.6115   32.230   0.8626   32.590   0.8669 -0.3598000 1.223000 
1 1 1   20    4   43 o   25.670   0.8949   24.480   1.4580   26.870   1.0370 -2.390000 1.790000 
1 1 1   20    4   44 o   47.480   0.5570   47.470   0.8692   47.500   0.6970 -0.2388000E-01 1.114000 
1 1 1   20    4   45 o   37.330   0.6465   38.240   0.9901   36.430   0.8316 1.806000 1.293000 
1 1 1   20    4   46 o   30.280   0.7537   31.270   1.1470   29.290   0.9786 1.977000 1.507000 
1 1 1   20    4   47 o   18.490   1.2610   16.010   2.1540   20.980   1.3130 -4.967000 2.523000 
1 1 1   20    4   48 o   27.050   0.8747   25.280   1.4450   28.810   0.9862 -3.534000 1.749000 
1 1 1   20    4   49 o   43.920   0.6307   44.370   1.0550   43.470   0.6920 0.8961000 1.261000 
1 1 1   20    4   50 o   15.400   1.1850   12.750   1.9300   18.060   1.3750 -5.310000 2.370000 
1 1 1   20    4   51 o   23.870   0.7254   24.650   0.9507   23.100   1.0960 1.547000 1.451000 
1 1 1   20    4   52 f   39.700   0.6641   39.560   1.0060   39.830   0.8673 -0.2754000 1.328000 
1 1 1   20    4   53 o   5.5920   1.7280   4.9610   2.3540   6.2230   2.5290 -1.263000 3.455000 
1 1 1   20    4   54 o   16.730   1.0740   18.050   1.4950   15.400   1.5420 2.644000 2.148000 
1 1 1   20    4   55 o   12.600   1.4980   17.680   1.3140   7.5120   2.6940 10.17000 2.997000 
1 1 1   20    4   56 o   12.240   1.2620   12.210   1.6880   12.280   1.8770 -0.7125000E-01 2.524000 
1 1 1   20    4   57 o   5.1510   1.5320   4.1470   1.8600   6.1550   2.4350 -2.008000 3.064000 
1 1 1   20    4   58 o   6.9800   1.7610   9.2780   2.8100   4.6820   2.1240 4.596000 3.523000 
1 1 1   20    4   59 o   12.860   1.5500   13.730   2.2480   11.990   2.1360 1.747000 3.101000 
1 1 1   20    4   60 o   7.1180   1.8740   4.8710   2.3260   9.3650   2.9380 -4.494000 3.748000 
1 1 1   20    4   61 o   5.1740   1.6910   5.9570   2.6310   4.3910   2.1260 1.566000 3.382000 
1 1 1   20    5    0 o  178.000   1.1480  178.000   1.1480  178.000   1.1480 0.000000 0.000000 
1 1 1   20    5    1 o  109.400   0.5283  109.200   0.7463  109.600   0.7481 -0.4004000 1.057000 
1 1 1   20    5    2 o  182.200   0.8308  183.200   1.1810  181.200   1.1690 1.986000 1.662000 
1 1 1   20    5    3 o  134.100   0.6291  134.300   0.8902  133.900   0.8890 0.4465000 1.258000 
1 1 1   20    5    4 f   54.830   0.3956   54.840   0.5610   54.810   0.5581 0.2680000E-01 0.7913000 
1 1 1   20    5    5 o  125.500   0.5956  125.500   0.8422  125.600   0.8425 -0.1588000 1.191000 
1 1 1   20    5    6 o   86.650   0.4529   87.460   0.6453   85.850   0.6356 1.603000 0.9057000 
1 1 1   20    5    7 o   92.500   0.4729   93.020   0.6735   91.980   0.6642 1.035000 0.9459000 
1 1 1   20    5    8 o  110.000   0.5350  110.100   0.7584  109.900   0.7549 0.1694000 1.070000 
1 1 1   20    5    9 o  174.800   0.8001  174.500   1.1300  175.100   1.1330 -0.6035000 1.600000 
1 1 1   20    5   10 o  111.000   0.5363  111.600   0.7634  110.400   0.7533 1.249000 1.073000 
1 1 1   20    5   11 o   86.740   0.4545   86.940   0.6447   86.540   0.6409 0.3998000 0.9091000 
1 1 1   20    5   12 o   61.110   0.4018   60.990   0.5722   61.230   0.5643 -0.2457000 0.8037000 
1 1 1   20    5   13 o   94.170   0.4768   94.140   0.6726   94.200   0.6759 -0.5174000E-01 0.9535000 
1 1 1   20    5   14 o  136.400   0.6389  135.800   0.8990  136.900   0.9081 -1.085000 1.278000 
1 1 1   20    5   15 o  141.600   0.6615  141.300   0.9342  141.900   0.9367 -0.5597000 1.323000 
1 1 1   20    5   16 f   42.400   0.4623   42.150   0.6499   42.660   0.6578 -0.5149000 0.9247000 
1 1 1   20    5   17 o  100.900   0.5066  102.100   0.7216   99.680   0.7114 2.425000 1.013000 
1 1 1   20    5   18 o   58.060   0.4217   58.380   0.5977   57.750   0.5950 0.6274000 0.8433000 
1 1 1   20    5   19 o   73.380   0.4377   73.160   0.6145   73.610   0.6236 -0.4570000 0.8755000 
1 1 1   20    5   20 o   18.600   0.9775   19.970   1.2390   17.240   1.5120 2.725000 1.955000 
1 1 1   20    5   21 o   45.730   0.4932   45.930   0.6651   45.520   0.7284 0.4181000 0.9864000 
1 1 1   20    5   22 o  156.900   0.7253  155.200   1.0160  158.600   1.0350 -3.433000 1.451000 
1 1 1   20    5   23 o   63.210   0.4694   62.830   0.6232   63.590   0.7021 -0.7542000 0.9388000 
1 1 1   20    5   24 o   12.840   1.4960   11.500   2.3150   14.180   1.8950 -2.686000 2.992000 
1 1 1   20    5   25 o  119.400   0.5739  118.400   0.8053  120.500   0.8179 -2.166000 1.148000 
1 1 1   20    5   26 o   36.310   0.5332   36.400   0.7481   36.220   0.7600 0.1787000 1.066000 
1 1 1   20    5   27 o   91.260   0.4764   91.120   0.6702   91.400   0.6774 -0.2819000 0.9529000 
1 1 1   20    5   28 o   63.850   0.4309   63.970   0.6079   63.730   0.6108 0.2333000 0.8617000 
1 1 1   20    5   29 o   35.360   0.5211   35.870   0.7531   34.860   0.7205 1.016000 1.042000 
1 1 1   20    5   30 o   22.500   0.7806   22.680   1.1400   22.320   1.0660 0.3525000 1.561000 
1 1 1   20    5   31 o   53.170   0.4235   53.340   0.6234   52.990   0.5732 0.3583000 0.8469000 
1 1 1   20    5   32 o   59.620   0.5530   59.680   0.8480   59.560   0.7099 0.1227000 1.106000 
1 1 1   20    5   33 o   82.810   0.4682   82.060   0.6602   83.560   0.6642 -1.505000 0.9365000 
1 1 1   20    5   34 o   58.330   0.4515   58.960   0.6336   57.710   0.6435 1.251000 0.9030000 
1 1 1   20    5   35 o   40.330   0.5268   40.630   0.7411   40.040   0.7489 0.5856000 1.054000 
1 1 1   20    5   36 o   38.560   0.5325   38.810   0.7535   38.300   0.7525 0.5103000 1.065000 
1 1 1   20    5   37 o   52.830   0.4574   52.270   0.6444   53.400   0.6492 -1.123000 0.9148000 
1 1 1   20    5   38 o   35.550   0.5737   35.790   0.8068   35.300   0.8158 0.4959000 1.147000 
1 1 1   20    5   39 o   80.500   0.5339   79.840   0.7556   81.160   0.7546 -1.318000 1.068000 
1 1 1   20    5   40 o   49.430   0.6231   49.210   0.7860   49.650   0.9670 -0.4372000 1.246000 
1 1 1   20    5   41 o   17.930   1.2660   17.430   2.0530   18.440   1.4810 -1.006000 2.532000 
1 1 1   20    5   42 o   33.020   0.7018   32.060   1.1240   33.970   0.8405 -1.919000 1.404000 
1 1 1   20    5   43 o   8.5370   2.0890   9.5910   3.1670   7.4840   2.7240 2.107000 4.177000 
1 1 1   20    5   44 o   30.840   0.7631   31.120   1.1850   30.560   0.9623 0.5559000 1.526000 
1 1 1   20    5   45 f   12.450   1.8380   13.260   2.7540   11.630   2.4360 1.637000 3.677000 
1 1 1   20    5   46 o   16.570   1.4150   16.200   2.3060   16.940   1.6410 -0.7354000 2.830000 
1 1 1   20    5   47 o   45.380   0.5753   45.360   0.9082   45.410   0.7065 -0.4558000E-01 1.151000 
1 1 1   20    5   48 o   38.130   0.5710   37.840   0.8214   38.420   0.7935 -0.5791000 1.142000 
1 1 1   20    5   49 o   32.480   0.6320   32.260   0.9248   32.690   0.8616 -0.4276000 1.264000 
1 1 1   20    5   50 o   13.410   1.3140   14.060   1.7000   12.750   2.0050 1.314000 2.629000 
1 1 1   20    5   51 o   5.5710   1.6850   4.9700   2.2310   6.1710   2.5240 -1.200000 3.369000 
1 1 1   20    5   52 o   37.690   0.4889   37.820   0.6690   37.550   0.7130 0.2718000 0.9777000 
1 1 1   20    5   53 o   11.500   1.4660   13.080   1.8200   9.9080   2.2980 3.175000 2.931000 
1 1 1   20    5   54 o   16.600   1.4580   11.500   2.6850   21.700   1.1370 -10.20000 2.915000 
1 1 1   20    5   55 o   3.7460   1.3000   3.6960   1.8190   3.7970   1.8590 -0.1011000 2.600000 
1 1 1   20    5   56 o   7.1580   1.6860   7.4670   2.3450   6.8490   2.4230 0.6186000 3.372000 
1 1 1   20    5   57 o   8.2880   1.5490   7.1060   2.1910   9.4690   2.1900 -2.363000 3.098000 
1 1 1   20    5   58 o   10.770   1.6240   11.030   2.6380   10.510   1.8930 0.5165000 3.247000 
1 1 1   20    5   59 o   5.3820   1.6700   6.4630   2.7200   4.3020   1.9380 2.161000 3.340000 
1 1 1   20    5   60 o   16.950   1.2350   19.150   1.7450   14.740   1.7490 4.410000 2.470000 
1 1 1   20    5   61 o   8.0840   1.9540   9.1730   2.9810   6.9950   2.5260 2.177000 3.907000 
1 1 1   20    6    0 o  179.200   1.1550  179.200   1.1550  179.200   1.1550 0.000000 0.000000 
1 1 1   20    6    1 o   31.470   0.5332   32.400   0.6921   30.550   0.8112 1.846000 1.066000 
1 1 1   20    6    2 o   79.160   0.4264   79.970   0.6059   78.340   0.6002 1.622000 0.8529000 
1 1 1   20    6    3 o  193.600   0.8808  192.800   1.2410  194.300   1.2500 -1.438000 1.762000 
1 1 1   20    6    4 o   68.070   0.4384   68.150   0.5745   68.000   0.6623 0.1449000 0.8767000 
1 1 1   20    6    5 o   29.720   0.5236   29.730   0.7319   29.710   0.7491 0.1724000E-01 1.047000 
1 1 1   20    6    6 o  180.000   0.8226  180.100   1.1640  179.900   1.1630 0.2564000 1.645000 
1 1 1   20    6    7 o  174.300   0.7982  174.300   1.1290  174.300   1.1290 0.2585000E-01 1.596000 
1 1 1   20    6    8 o  143.900   0.6706  143.200   0.9436  144.600   0.9530 -1.386000 1.341000 
1 1 1   20    6    9 o  153.800   0.7118  153.800   1.0060  153.800   1.0070 0.4961000E-01 1.424000 
1 1 1   20    6   10 o   38.400   0.5113   37.370   0.7944   39.430   0.6439 -2.059000 1.023000 
1 1 1   20    6   11 o   60.100   0.4355   58.640   0.5691   61.570   0.6593 -2.927000 0.8709000 
1 1 1   20    6   12 o  138.400   0.6471  139.000   0.9191  137.900   0.9113 1.037000 1.294000 
1 1 1   20    6   13 o  150.000   0.6956  149.600   0.9817  150.300   0.9858 -0.7060000 1.391000 
1 1 1   20    6   14 o  121.500   0.5797  121.400   0.8187  121.600   0.8209 -0.2023000 1.159000 
1 1 1   20    6   15 o   39.530   0.5160   38.540   0.7833   40.530   0.6720 -1.991000 1.032000 
1 1 1   20    6   16 o  113.300   0.5500  114.200   0.7822  112.300   0.7734 1.846000 1.100000 
1 1 1   20    6   17 o  120.700   0.6258  121.300   0.8257  120.100   0.9406 1.225000 1.252000 
1 1 1   20    6   18 o  112.100   0.5489  111.600   0.7750  112.600   0.7774 -0.9262000 1.098000 
1 1 1   20    6   19 o  120.300   0.5790  120.600   0.8196  120.100   0.8179 0.4891000 1.158000 
1 1 1   20    6   20 o   79.800   0.4508   79.950   0.6351   79.650   0.6400 0.3043000 0.9016000 
1 1 1   20    6   21 o  103.300   0.5573  103.500   0.7304  103.100   0.8418 0.4616000 1.115000 
1 1 1   20    6   22 o  169.800   0.7800  169.500   1.1000  170.200   1.1060 -0.6954000 1.560000 
1 1 1   20    6   23 o   14.560   1.5140   16.640   1.6570   12.480   2.5340 4.154000 3.028000 
1 1 1   20    6   24 o   75.230   0.4767   75.370   0.7216   75.090   0.6231 0.2801000 0.9534000 
1 1 1   20    6   25 o  100.000   0.5044  100.300   0.7135   99.760   0.7131 0.5454000 1.009000 
1 1 1   20    6   26 o   56.440   0.4337   56.970   0.6130   55.910   0.6138 1.058000 0.8675000 
1 1 1   20    6   27 o   91.370   0.4562   92.710   0.6838   90.030   0.6042 2.679000 0.9125000 
1 1 1   20    6   28 o   95.460   0.4666   96.040   0.6934   94.880   0.6247 1.160000 0.9333000 
1 1 1   20    6   29 o   5.7570   1.7430   5.5140   2.3960   6.0000   2.5320 -0.4860000 3.486000 
1 1 1   20    6   30 o   22.470   0.8134   22.960   1.1060   21.980   1.1930 0.9742000 1.627000 
1 1 1   20    6   31 o   88.670   0.4799   89.780   0.6795   87.560   0.6778 2.222000 0.9598000 
1 1 1   20    6   32 o   5.7800   1.7430   6.3040   2.5630   5.2560   2.3640 1.048000 3.487000 
1 1 1   20    6   33 o   44.100   0.4895   44.200   0.6826   44.000   0.7019 0.1915000 0.9791000 
1 1 1   20    6   34 o   19.970   0.9478   20.710   1.3070   19.240   1.3730 1.477000 1.896000 
1 1 1   20    6   35 o   45.700   0.4899   45.220   0.6898   46.180   0.6958 -0.9577000 0.9797000 
1 1 1   20    6   36 o   63.750   0.4454   62.990   0.6297   64.510   0.6299 -1.520000 0.8907000 
1 1 1   20    6   37 f   35.580   0.5732   35.370   0.8322   35.790   0.7885 -0.4248000 1.146000 
1 1 1   20    6   38 o   46.630   0.5627   45.960   0.8874   47.290   0.6920 -1.324000 1.125000 
1 1 1   20    6   39 o   70.770   0.6038   70.010   0.9557   71.540   0.7383 -1.530000 1.208000 
1 1 1   20    6   40 o   54.340   0.5265   53.910   0.8260   54.770   0.6531 -0.8596000 1.053000 
1 1 1   20    6   41 o   40.090   0.6231   39.750   0.9898   40.430   0.7572 -0.6868000 1.246000 
1 1 1   20    6   42 o   66.590   0.4676   67.060   0.6813   66.110   0.6406 0.9539000 0.9352000 
1 1 1   20    6   43 o   32.560   0.6870   33.470   1.0120   31.650   0.9296 1.816000 1.374000 
1 1 1   20    6   44 o   58.490   0.5260   58.090   0.8252   58.890   0.6526 -0.7989000 1.052000 
1 1 1   20    6   45 o   8.3290   1.9150   11.600   3.0340   5.0620   2.3360 6.534000 3.829000 
1 1 1   20    6   46 o   6.1330   1.8980   5.9890   2.7350   6.2770   2.6330 -0.2885000 3.797000 
1 1 1   20    6   47 o   17.970   1.1280   16.960   1.7310   18.990   1.4470 -2.026000 2.256000 
1 1 1   20    6   48 o   12.200   1.6800   9.8620   2.7520   14.540   1.9270 -4.674000 3.359000 
1 1 1   20    6   49 o   29.700   0.7191   30.740   1.0650   28.670   0.9661 2.070000 1.438000 
1 1 1   20    6   50 o   11.800   1.5930   11.010   2.4380   12.580   2.0510 -1.569000 3.186000 
1 1 1   20    6   51 o   8.3250   1.8880   7.7410   2.7140   8.9080   2.6260 -1.166000 3.777000 
1 1 1   20    6   52 o   24.000   0.7112   24.290   0.9492   23.720   1.0590 0.5720000 1.422000 
1 1 1   20    6   53 o   14.040   1.1360   14.150   1.5390   13.940   1.6720 0.2106000 2.273000 
1 1 1   20    6   54 o   29.030   0.7097   30.200   1.0940   27.850   0.9044 2.360000 1.419000 
1 1 1   20    6   55 o   9.0830   1.8550   8.4700   2.7580   9.6960   2.4830 -1.226000 3.711000 
1 1 1   20    6   56 o   6.9450   1.6710   7.1490   2.3750   6.7410   2.3520 0.4075000 3.343000 
1 1 1   20    6   57 o   10.780   1.3400   10.450   1.7710   11.110   2.0120 -0.6673000 2.681000 
1 1 1   20    6   58 o   6.5890   1.7580   5.8810   2.5980   7.2960   2.3700 -1.416000 3.516000 
1 1 1   20    6   59 o   13.750   1.3560   14.020   2.2390   13.480   1.5310 0.5345000 2.712000 
1 1 1   20    6   60 o   6.5660   1.8790   5.7220   2.5950   7.4100   2.7190 -1.688000 3.759000 
1 1 1   20    6   61 o   11.660   1.7360   14.140   2.3080   9.1730   2.5950 4.967000 3.473000 
1 1 1   20    7    0 o  191.800   1.2330  191.800   1.2330  191.800   1.2330 0.000000 0.000000 
1 1 1   20    7    1 o  108.000   0.5258  108.100   0.7438  107.900   0.7435 0.2271000 1.052000 
1 1 1   20    7    2 o   87.050   0.4512   87.300   0.6384   86.800   0.6378 0.4936000 0.9024000 
1 1 1   20    7    3 o  123.000   0.5856  122.800   0.8262  123.300   0.8300 -0.4933000 1.171000 
1 1 1   20    7    4 o   46.510   0.4577   44.730   0.7078   48.290   0.5805 -3.552000 0.9154000 
1 1 1   20    7    5 o  119.800   0.5733  120.000   0.8128  119.600   0.8089 0.3915000 1.147000 
1 1 1   20    7    6 o  161.000   0.7422  160.900   1.0490  161.000   1.0500 -0.1125000 1.484000 
1 1 1   20    7    7 o  150.500   0.6980  150.700   0.9876  150.400   0.9866 0.2571000 1.396000 
1 1 1   20    7    8 o   80.740   0.4432   80.780   0.6243   80.700   0.6292 0.7634000E-01 0.8864000 
1 1 1   20    7    9 o  198.300   0.9021  199.000   1.2800  197.500   1.2710 1.526000 1.804000 
1 1 1   20    7   10 o   79.500   0.4721   78.070   0.6148   80.930   0.7165 -2.866000 0.9442000 
1 1 1   20    7   11 o  149.400   0.7481  149.700   0.9824  149.100   1.1280 0.5758000 1.496000 
1 1 1   20    7   12 o   78.680   0.4336   78.300   0.6120   79.070   0.6145 -0.7634000 0.8673000 
1 1 1   20    7   13 o  152.200   0.7051  152.100   0.9968  152.200   0.9975 -0.9315000E-01 1.410000 
1 1 1   20    7   14 o   50.600   0.4226   51.610   0.5896   49.600   0.6057 2.012000 0.8453000 
1 1 1   20    7   15 o  137.300   0.6440  138.200   0.9177  136.300   0.9038 1.897000 1.288000 
1 1 1   20    7   16 o  116.000   0.5612  116.500   0.7950  115.600   0.7923 0.9525000 1.122000 
1 1 1   20    7   17 o  101.500   0.5111  101.500   0.7248  101.400   0.7208 0.1543000 1.022000 
1 1 1   20    7   18 o  140.400   0.8079  141.300   1.3240  139.400   0.9260 1.866000 1.616000 
1 1 1   20    7   19 o   90.020   0.4765   89.800   0.6707   90.240   0.6769 -0.4383000 0.9529000 
1 1 1   20    7   20 o  107.400   0.5306  108.100   0.7515  106.700   0.7493 1.401000 1.061000 
1 1 1   20    7   21 o   91.700   0.5564   92.250   0.7833   91.160   0.7903 1.086000 1.113000 
1 1 1   20    7   22 o  197.000   1.0350  196.600   1.4600  197.300   1.4670 -0.7761000 2.070000 
1 1 1   20    7   23 o   40.070   0.4932   42.160   0.7096   37.970   0.6851 4.190000 0.9863000 
1 1 1   20    7   24 o   86.000   0.4850   86.700   0.7726   85.300   0.5864 1.401000 0.9700000 
1 1 1   20    7   25 o   45.220   0.4522   45.350   0.6644   45.090   0.6135 0.2543000 0.9043000 
1 1 1   20    7   26 o   50.420   0.4526   50.560   0.6234   50.280   0.6564 0.2735000 0.9053000 
1 1 1   20    7   27 o   64.890   0.4366   64.970   0.6202   64.800   0.6146 0.1607000 0.8732000 
1 1 1   20    7   28 o   47.840   0.4727   48.650   0.6447   47.040   0.6916 1.608000 0.9455000 
1 1 1   20    7   29 o   36.010   0.5507   34.970   0.7695   37.040   0.7881 -2.074000 1.101000 
1 1 1   20    7   30 o   23.550   0.7956   22.540   1.1420   24.560   1.1080 -2.024000 1.591000 
1 1 1   20    7   31 o   68.490   0.4419   68.810   0.6197   68.180   0.6301 0.6322000 0.8838000 
1 1 1   20    7   32 o   91.560   0.6271   92.930   0.7942   90.200   0.9706 2.726000 1.254000 
1 1 1   20    7   33 o   44.010   0.4920   44.200   0.6817   43.810   0.7096 0.3951000 0.9840000 
1 1 1   20    7   34 o   60.470   0.4930   60.410   0.7580   60.530   0.6306 -0.1254000 0.9860000 
1 1 1   20    7   35 o   16.900   1.2690   16.840   2.0010   16.950   1.5630 -0.1090000 2.539000 
1 1 1   20    7   36 o   41.950   0.5870   41.720   0.9150   42.180   0.7355 -0.4661000 1.174000 
1 1 1   20    7   37 o   12.380   1.8060   10.230   3.0820   14.520   1.8850 -4.286000 3.613000 
1 1 1   20    7   38 o   79.360   0.4737   79.360   0.6783   79.360   0.6614 -0.1404000E-02 0.9474000 
1 1 1   20    7   39 o   4.2710   2.1220   4.2710   2.1220  ?   ?       ?      ? 
1 1 1   20    7   40 o   48.650   0.5178   49.100   0.7677   48.210   0.6951 0.8850000 1.036000 
1 1 1   20    7   41 o   11.890   1.7870   14.270   2.2870   9.5040   2.7470 4.762000 3.574000 
1 1 1   20    7   42 o   49.120   0.5640   48.750   0.8894   49.480   0.6937 -0.7344000 1.128000 
1 1 1   20    7   43 o   69.070   0.5111   69.940   0.7897   68.190   0.6489 1.758000 1.022000 
1 1 1   20    7   44 o   53.530   0.5453   53.060   0.8541   54.010   0.6782 -0.9550000 1.091000 
1 1 1   20    7   45 o   33.180   0.6910   34.020   0.8991   32.340   1.0500 1.681000 1.382000 
1 1 1   20    7   46 o   25.110   0.8257   25.620   1.1770   24.600   1.1580 1.018000 1.651000 
1 1 1   20    7   47 o   8.4720   1.8970   5.7690   2.5440   11.180   2.8130 -5.406000 3.793000 
1 1 1   20    7   48 o   12.140   1.6570   13.570   2.1390   10.700   2.5310 2.872000 3.314000 
1 1 1   20    7   49 o   21.890   0.9880   20.400   1.6070   23.370   1.1500 -2.967000 1.976000 
1 1 1   20    7   50 o   26.560   0.7487   26.530   1.0580   26.580   1.0600 -0.5165000E-01 1.497000 
1 1 1   20    7   51 o   20.330   0.9269   21.240   1.2620   19.420   1.3580 1.821000 1.854000 
1 1 1   20    7   52 o   27.590   0.7274   27.560   0.9661   27.620   1.0880 -0.6003000E-01 1.455000 
1 1 1   20    7   53 o   14.230   1.2420   15.930   1.5870   12.530   1.9120 3.404000 2.485000 
1 1 1   20    7   54 o   29.200   0.6189   28.440   0.9788   29.960   0.7577 -1.525000 1.238000 
1 1 1   20    7   55 o   7.9010   1.6090   5.8300   2.3250   9.9720   2.2260 -4.142000 3.218000 
1 1 1   20    7   56 o   7.3500   1.6460   6.1300   2.3570   8.5700   2.2990 -2.441000 3.293000 
1 1 1   20    7   57 o   10.250   1.4700   11.400   1.7340   9.0940   2.3740 2.310000 2.940000 
1 1 1   20    7   58 o   8.2110   1.5080   7.9120   1.9080   8.5110   2.3350 -0.5987000 3.016000 
1 1 1   20    7   59 o   13.400   1.5390   12.030   2.6910   14.770   1.4930 -2.747000 3.078000 
1 1 1   20    7   60 o   9.2540   1.9060   7.3300   2.8770   11.180   2.5020 -3.849000 3.813000 
1 1 1   20    8    0 o  179.100   1.1570  179.100   1.1570  179.100   1.1570 0.000000 0.000000 
1 1 1   20    8    1 o   28.120   0.5385   29.150   0.7626   27.090   0.7606 2.068000 1.077000 
1 1 1   20    8    2 o  161.200   0.7423  161.600   1.0510  160.800   1.0490 0.8205000 1.485000 
1 1 1   20    8    3 o  183.600   0.9054  183.700   1.1860  183.500   1.3680 0.1958000 1.811000 
1 1 1   20    8    4 o   66.840   0.4181   67.690   0.6006   66.000   0.5818 1.689000 0.8362000 
1 1 1   20    8    5 o  306.100   1.3750  306.000   1.9430  306.300   1.9450 -0.3247000 2.750000 
1 1 1   20    8    6 o   72.210   0.4253   71.460   0.6057   72.950   0.5971 -1.491000 0.8505000 
1 1 1   20    8    7 o  239.900   1.0830  240.600   1.5370  239.100   1.5260 1.503000 2.166000 
1 1 1   20    8    8 o   67.970   0.4126   68.190   0.5878   67.760   0.5792 0.4270000 0.8252000 
1 1 1   20    8    9 f  205.500   0.9334  204.900   1.3170  206.100   1.3240 -1.268000 1.867000 
1 1 1   20    8   10 o   48.980   0.4521   48.630   0.6999   49.330   0.5725 -0.6935000 0.9042000 
1 1 1   20    8   11 o  119.200   0.6158  118.700   0.9289  119.600   0.8087 -0.8597000 1.232000 
1 1 1   20    8   12 o   74.280   0.4655   73.880   0.7052   74.680   0.6079 -0.8015000 0.9311000 
1 1 1   20    8   13 o  108.900   0.5747  108.300   0.8636  109.500   0.7585 -1.144000 1.149000 
1 1 1   20    8   14 o   89.850   0.5108   89.840   0.7690   89.860   0.6727 -0.1862000E-01 1.022000 
1 1 1   20    8   15 o   67.620   0.4592   66.480   0.6914   68.750   0.6045 -2.262000 0.9184000 
1 1 1   20    8   16 o   58.080   0.4616   58.240   0.6869   57.920   0.6169 0.3286000 0.9232000 
1 1 1   20    8   17 o  138.900   0.6519  139.700   0.9269  138.200   0.9170 1.584000 1.304000 
1 1 1   20    8   18 o  154.000   0.7151  152.500   1.0020  155.500   1.0200 -2.934000 1.430000 
1 1 1   20    8   19 o  216.900   0.9326  217.300   1.3930  216.400   1.2410 0.8458000 1.865000 
1 1 1   20    8   20 o   53.920   0.4324   54.620   0.6403   53.220   0.5812 1.400000 0.8648000 
1 1 1   20    8   21 o   59.680   0.4374   60.560   0.6127   58.810   0.6243 1.748000 0.8747000 
1 1 1   20    8   22 o  164.400   0.7579  162.900   1.0620  165.900   1.0820 -3.036000 1.516000 
1 1 1   20    8   23 o   78.000   0.4900   78.980   0.7498   77.020   0.6312 1.964000 0.9801000 
1 1 1   20    8   24 f   58.350   0.4415   58.230   0.6291   58.480   0.6196 -0.2476000 0.8829000 
1 1 1   20    8   25 o   20.010   0.8903   19.920   1.2320   20.110   1.2850 -0.1893000 1.781000 
1 1 1   20    8   26 o   42.520   0.5040   42.080   0.7139   42.970   0.7115 -0.8902000 1.008000 
1 1 1   20    8   27 o   70.690   0.4401   69.370   0.6194   72.010   0.6253 -2.644000 0.8802000 
1 1 1   20    8   28 o   27.910   0.6677   26.950   0.9392   28.870   0.9494 -1.926000 1.335000 
1 1 1   20    8   29 o   14.650   1.2850   12.360   2.0300   16.930   1.5750 -4.567000 2.570000 
1 1 1   20    8   30 o   52.660   0.5020   51.580   0.7758   53.730   0.6373 -2.151000 1.004000 
1 1 1   20    8   31 f   76.220   0.5297   74.770   0.7553   77.660   0.7429 -2.890000 1.059000 
1 1 1   20    8   32 o   95.420   0.5463   94.510   0.8267   96.330   0.7145 -1.825000 1.093000 
1 1 1   20    8   33 o   55.260   0.5063   55.190   0.7806   55.320   0.6451 -0.1357000 1.013000 
1 1 1   20    8   34 o   51.680   0.4760   50.630   0.6931   52.720   0.6527 -2.088000 0.9520000 
1 1 1   20    8   35 o   43.180   0.5232   42.650   0.7534   43.720   0.7261 -1.071000 1.046000 
1 1 1   20    8   36 o   40.670   0.6516   39.510   0.9534   41.840   0.8885 -2.323000 1.303000 
1 1 1   20    8   37 o   31.240   0.6895   30.420   1.0460   32.070   0.8988 -1.650000 1.379000 
1 1 1   20    8   38 o   29.750   0.8255   30.010   1.2030   29.490   1.1310 0.5133000 1.651000 
1 1 1   20    8   39 o   65.490   0.5478   67.580   0.7914   63.390   0.7575 4.183000 1.096000 
1 1 1   20    8   40 o   52.290   0.5374   53.380   0.8323   51.190   0.6801 2.185000 1.075000 
1 1 1   20    8   41 o   45.160   0.5855   44.850   0.9209   45.470   0.7233 -0.6157000 1.171000 
1 1 1   20    8   42 o   13.600   1.7240   14.190   2.5850   13.000   2.2820 1.188000 3.448000 
1 1 1   20    8   43 o   52.610   0.5457   52.820   0.8491   52.400   0.6858 0.4295000 1.091000 
1 1 1   20    8   44 o   25.980   0.8055   27.190   1.1310   24.770   1.1470 2.419000 1.611000 
1 1 1   20    8   45 o   43.320   0.5777   44.860   0.7731   41.790   0.8587 3.079000 1.155000 
1 1 1   20    8   46 o   25.310   0.8332   26.920   1.1330   23.710   1.2220 3.205000 1.666000 
1 1 1   20    8   47 o   9.7750   1.9200   10.710   2.6540   8.8430   2.7760 1.863000 3.841000 
1 1 1   20    8   48 o   24.080   0.8343   23.600   1.2240   24.560   1.1340 -0.9596000 1.669000 
1 1 1   20    8   49 o   19.820   0.9938   21.290   1.3620   18.350   1.4470 2.936000 1.988000 
1 1 1   20    8   50 o   33.760   0.6046   33.620   0.8725   33.910   0.8372 -0.2926000 1.209000 
1 1 1   20    8   51 o   4.6460   1.5480   4.5580   2.1590   4.7330   2.2180 -0.1748000 3.095000 
1 1 1   20    8   52 f   26.230   0.7367   26.730   1.0310   25.740   1.0530 0.9957000 1.473000 
1 1 1   20    8   53 o   11.270   1.5470   12.660   2.1010   9.8770   2.2730 2.785000 3.095000 
1 1 1   20    8   54 o   31.450   0.7657   31.120   1.2960   31.780   0.8158 -0.6633000 1.531000 
1 1 1   20    8   55 o   17.500   0.8636   17.400   1.2170   17.600   1.2260 -0.2000000 1.727000 
1 1 1   20    8   56 o   11.150   1.4310   13.850   1.4320   8.4460   2.4790 5.406000 2.862000 
1 1 1   20    8   57 o   15.170   0.9632   14.880   1.2060   15.450   1.5030 -0.5731000 1.926000 
1 1 1   20    8   58 o   9.1660   1.4510   7.1790   2.1350   11.150   1.9660 -3.974000 2.902000 
1 1 1   20    8   59 o   6.1800   1.7930   6.5800   2.7920   5.7790   2.2480 0.8012000 3.585000 
1 1 1   20    8   60 o   15.790   1.3770   15.990   2.0570   15.580   1.8310 0.4171000 2.754000 
1 1 1   20    9    0 o  112.800   0.7684  112.800   0.7684  112.800   0.7684 0.000000 0.000000 
1 1 1   20    9    1 o   15.530   1.0740   18.150   1.1740   12.910   1.7990 5.241000 2.148000 
1 1 1   20    9    2 o   91.840   0.4708   92.390   0.6699   91.300   0.6619 1.084000 0.9417000 
1 1 1   20    9    3 o  234.700   1.0610  233.200   1.4900  236.200   1.5090 -2.990000 2.121000 
1 1 1   20    9    4 o  169.100   0.8392  169.200   1.2690  168.900   1.0990 0.3522000 1.678000 
1 1 1   20    9    5 o  187.400   0.9245  186.700   1.3940  188.100   1.2140 -1.462000 1.849000 
1 1 1   20    9    6 o  211.900   0.9621  210.100   1.3490  213.800   1.3720 -3.750000 1.924000 
1 1 1   20    9    7 o   92.850   0.4792   92.810   0.6776   92.880   0.6777 -0.7343000E-01 0.9583000 
1 1 1   20    9    8 o   69.860   0.4238   70.440   0.6019   69.280   0.5969 1.162000 0.8477000 
1 1 1   20    9    9 o  202.900   0.9223  203.000   1.3050  202.800   1.3040 0.2671000 1.845000 
1 1 1   20    9   10 o   51.990   0.4209   51.880   0.5964   52.100   0.5942 -0.2210000 0.8419000 
1 1 1   20    9   11 o  145.400   0.6783  145.600   0.9619  145.100   0.9566 0.4430000 1.357000 
1 1 1   20    9   12 o  105.800   0.5244  106.800   0.7496  104.800   0.7336 2.019000 1.049000 
1 1 1   20    9   13 o   87.350   0.4657   87.600   0.6600   87.090   0.6572 0.5102000 0.9314000 
1 1 1   20    9   14 o  126.000   0.6008  127.000   0.8549  125.000   0.8445 2.002000 1.202000 
1 1 1   20    9   15 f   44.070   0.4469   44.150   0.6623   43.990   0.6002 0.1631000 0.8938000 
1 1 1   20    9   16 o   50.120   0.4250   50.690   0.6335   49.540   0.5667 1.150000 0.8500000 
1 1 1   20    9   17 o   87.740   0.5094   88.340   0.6633   87.150   0.7732 1.191000 1.019000 
1 1 1   20    9   18 o  144.800   0.7823  145.200   1.1100  144.500   1.1030 0.6590000 1.565000 
1 1 1   20    9   19 o  100.600   0.5504  100.600   0.8294  100.700   0.7238 -0.9328000E-01 1.101000 
1 1 1   20    9   20 o   78.740   0.4894   79.260   0.6415   78.220   0.7393 1.033000 0.9788000 
1 1 1   20    9   21 o   78.120   0.5297   79.920   0.7469   76.310   0.7515 3.606000 1.059000 
1 1 1   20    9   22 o   85.780   0.5412   87.570   0.7640   84.000   0.7669 3.570000 1.082000 
1 1 1   20    9   23 f  111.400   0.5912  112.300   0.7801  110.500   0.8886 1.880000 1.182000 
1 1 1   20    9   24 o   55.580   0.4455   55.730   0.6270   55.420   0.6331 0.3170000 0.8911000 
1 1 1   20    9   25 o   49.480   0.5372   50.370   0.7810   48.580   0.7379 1.790000 1.074000 
1 1 1   20    9   26 o   81.300   0.4987   81.400   0.7581   81.190   0.6482 0.2151000 0.9975000 
1 1 1   20    9   27 o   34.710   0.6183   34.470   0.9505   34.940   0.7910 -0.4702000 1.237000 
1 1 1   20    9   28 o   23.150   0.9159   24.990   1.3270   21.310   1.2620 3.678000 1.832000 
1 1 1   20    9   29 o   69.820   0.4847   70.600   0.7366   69.050   0.6302 1.551000 0.9694000 
1 1 1   20    9   30 f   86.090   0.5146   85.160   0.7773   87.020   0.6747 -1.861000 1.029000 
1 1 1   20    9   31 f   93.280   0.5430   92.550   0.8237   94.000   0.7077 -1.448000 1.086000 
1 1 1   20    9   32 o   44.510   0.5245   44.020   0.7738   44.990   0.7082 -0.9745000 1.049000 
1 1 1   20    9   33 o   66.770   0.4598   66.930   0.6688   66.620   0.6311 0.3065000 0.9196000 
1 1 1   20    9   34 o   33.150   0.6491   33.610   0.9525   32.690   0.8820 0.9124000 1.298000 
1 1 1   20    9   35 o   99.510   0.5205   99.250   0.7429   99.780   0.7292 -0.5359000 1.041000 
1 1 1   20    9   36 o   36.590   0.6441   36.700   1.0040   36.470   0.8077 0.2277000 1.288000 
1 1 1   20    9   37 f   33.910   0.6454   34.550   0.9439   33.260   0.8804 1.293000 1.291000 
1 1 1   20    9   38 o   25.380   1.2060   16.840   2.1000   33.910   1.1870 -17.07000 2.413000 
1 1 1   20    9   39 o   58.160   0.5499   59.210   0.8025   57.120   0.7520 2.090000 1.100000 
1 1 1   20    9   40 o   35.780   0.6691   36.040   1.0410   35.510   0.8412 0.5307000 1.338000 
1 1 1   20    9   41 o   16.660   1.3940   17.140   2.1300   16.170   1.7990 0.9686000 2.788000 
1 1 1   20    9   42 o   18.220   1.1480   18.360   1.6220   18.080   1.6230 0.2875000 2.295000 
1 1 1   20    9   43 o   21.990   1.0740   19.330   1.7790   24.660   1.2030 -5.331000 2.147000 
1 1 1   20    9   44 o   41.230   0.5680   41.450   0.8184   41.010   0.7879 0.4362000 1.136000 
1 1 1   20    9   45 o   12.460   1.7220   11.090   2.7190   13.840   2.1150 -2.744000 3.445000 
1 1 1   20    9   46 o   12.020   1.8470   9.8220   3.0990   14.220   2.0110 -4.399000 3.695000 
1 1 1   20    9   47 o   35.150   0.6216   35.340   0.8837   34.960   0.8744 0.3825000 1.243000 
1 1 1   20    9   48 o   6.9250   1.9250   7.5340   2.8200   6.3150   2.6210 1.219000 3.850000 
1 1 1   20    9   49 o   22.760   1.0230   21.890   1.5700   23.620   1.3130 -1.727000 2.047000 
1 1 1   20    9   50 o   7.5250   1.7660   5.4200   2.4210   9.6300   2.5730 -4.210000 3.532000 
1 1 1   20    9   51 f   21.220   0.8736   20.290   1.3560   22.140   1.1020 -1.846000 1.747000 
1 1 1   20    9   52 o   18.310   0.9935   20.020   1.3460   16.590   1.4610 3.421000 1.987000 
1 1 1   20    9   53 o   13.890   1.3420   12.390   2.2270   15.390   1.4980 -3.008000 2.684000 
1 1 1   20    9   54 o   19.880   1.1260   16.010   1.9660   23.760   1.0980 -7.747000 2.252000 
1 1 1   20    9   55 o   10.920   1.5790   9.8790   2.4340   11.960   2.0110 -2.080000 3.157000 
1 1 1   20    9   56 o   5.5670   1.6180   6.2470   2.3720   4.8870   2.2000 1.359000 3.235000 
1 1 1   20    9   57 o   13.510   1.1190   13.150   1.4830   13.880   1.6760 -0.7294000 2.238000 
1 1 1   20    9   58 o   7.3960   1.6430   6.4440   2.1660   8.3480   2.4710 -1.904000 3.286000 
1 1 1   20    9   59 o   6.6970   1.8330   8.8530   3.0450   4.5400   2.0420 4.313000 3.666000 
1 1 1   20    9   60 f   6.1860   1.8750   5.4860   2.5310   6.8870   2.7670 -1.401000 3.750000 
1 1 1   20   10    0 o  134.800   0.8975  134.800   0.8975  134.800   0.8975 0.000000 0.000000 
1 1 1   20   10    1 o   34.350   0.4783   33.710   0.6858   34.990   0.6669 -1.284000 0.9566000 
1 1 1   20   10    2 o  130.600   0.6168  130.400   0.8704  130.800   0.8742 -0.4337000 1.234000 
1 1 1   20   10    3 o   90.890   0.4724   90.380   0.6687   91.400   0.6675 -1.017000 0.9448000 
1 1 1   20   10    4 o   81.320   0.5849   80.710   0.7332   81.920   0.9115 -1.214000 1.170000 
1 1 1   20   10    5 o  139.800   0.7087  140.200   0.9308  139.500   1.0690 0.6396000 1.417000 
1 1 1   20   10    6 o  139.500   0.6550  139.000   0.9231  140.100   0.9294 -1.072000 1.310000 
1 1 1   20   10    7 o  135.000   0.6867  136.200   0.9068  133.800   1.0310 2.374000 1.373000 
1 1 1   20   10    8 o  123.100   0.5895  123.900   0.8379  122.300   0.8295 1.551000 1.179000 
1 1 1   20   10    9 o   40.520   0.4903   41.640   0.7778   39.410   0.5970 2.232000 0.9805000 
1 1 1   20   10   10 o   41.830   0.4299   42.360   0.6400   41.300   0.5743 1.062000 0.8599000 
1 1 1   20   10   11 o  102.900   0.5157  102.600   0.7256  103.100   0.7328 -0.4668000 1.031000 
1 1 1   20   10   12 o   8.6000   1.7980   10.030   2.4510   7.1670   2.6330 2.865000 3.597000 
1 1 1   20   10   13 o  143.000   0.6692  143.700   0.9495  142.300   0.9433 1.409000 1.338000 
1 1 1   20   10   14 o   92.530   0.5266   92.180   0.7950   92.880   0.6908 -0.7039000 1.053000 
1 1 1   20   10   15 o  117.500   0.5698  117.300   0.8003  117.700   0.8113 -0.4057000 1.140000 
1 1 1   20   10   16 o   70.970   0.4772   70.140   0.6280   71.800   0.7187 -1.658000 0.9544000 
1 1 1   20   10   17 o   69.040   0.4443   69.470   0.6259   68.610   0.6309 0.8627000 0.8887000 
1 1 1   20   10   18 o  141.200   0.7149  142.300   0.9429  140.100   1.0750 2.276000 1.430000 
1 1 1   20   10   19 o  141.300   0.7186  143.000   1.0960  139.600   0.9293 3.388000 1.437000 
1 1 1   20   10   20 o   60.800   0.5137   60.810   0.7272   60.790   0.7256 0.2279000E-01 1.027000 
1 1 1   20   10   21 o   80.810   0.5900   80.110   0.7453   81.510   0.9150 -1.401000 1.180000 
1 1 1   20   10   22 o   29.430   0.8581   31.140   1.3760   27.710   1.0260 3.425000 1.716000 
1 1 1   20   10   23 o   48.300   0.5088   49.490   0.7688   47.110   0.6666 2.379000 1.018000 
1 1 1   20   10   24 o  100.500   0.5115  100.200   0.7243  100.800   0.7223 -0.5167000 1.023000 
1 1 1   20   10   25 o   74.530   0.4491   73.610   0.6317   75.450   0.6386 -1.846000 0.8982000 
1 1 1   20   10   26 o   97.210   0.5061   95.960   0.7168   98.450   0.7146 -2.484000 1.012000 
1 1 1   20   10   27 o   26.270   0.7418   25.330   1.1150   27.210   0.9784 -1.871000 1.484000 
1 1 1   20   10   28 o   69.890   0.4836   68.990   0.7324   70.780   0.6317 -1.789000 0.9672000 
1 1 1   20   10   29 o   30.070   0.6836   30.860   0.9806   29.270   0.9525 1.592000 1.367000 
1 1 1   20   10   30 o  134.300   0.6415  133.700   0.9050  134.800   0.9094 -1.141000 1.283000 
1 1 1   20   10   31 o   21.370   1.2770   23.640   1.4820   19.100   2.0810 4.538000 2.555000 
1 1 1   20   10   32 o   59.600   0.4693   59.170   0.6802   60.020   0.6468 -0.8488000 0.9386000 
1 1 1   20   10   33 o   78.470   0.4724   78.410   0.6851   78.530   0.6507 -0.1181000 0.9448000 
1 1 1   20   10   34 o   61.570   0.4661   61.480   0.6715   61.660   0.6466 -0.1804000 0.9322000 
1 1 1   20   10   35 o   15.590   1.5710   17.880   1.9070   13.290   2.4960 4.587000 3.141000 
1 1 1   20   10   36 o   37.500   0.6490   38.190   1.0070   36.810   0.8186 1.379000 1.298000 
1 1 1   20   10   37 o   86.350   0.5643   86.700   0.8056   85.990   0.7905 0.7099000 1.129000 
1 1 1   20   10   38 o   16.440   1.4690   15.060   2.4310   17.820   1.6480 -2.761000 2.937000 
1 1 1   20   10   39 o   30.010   0.8279   29.500   1.2140   30.520   1.1260 -1.025000 1.656000 
1 1 1   20   10   40 o   15.810   1.2950   16.450   1.7370   15.170   1.9200 1.271000 2.589000 
1 1 1   20   10   41 o   7.6440   1.9750   6.9740   2.7540   8.3150   2.8310 -1.341000 3.949000 
1 1 1   20   10   42 o   41.500   0.5529   40.930   0.7969   42.070   0.7667 -1.141000 1.106000 
1 1 1   20   10   43 o   29.370   0.7527   28.940   1.0910   29.810   1.0380 -0.8722000 1.505000 
1 1 1   20   10   44 o   17.010   1.2800   16.140   1.9490   17.890   1.6590 -1.744000 2.559000 
1 1 1   20   10   45 o   35.670   0.6278   36.010   0.9099   35.340   0.8654 0.6708000 1.256000 
1 1 1   20   10   46 o   29.190   0.7465   27.600   1.1370   30.790   0.9676 -3.193000 1.493000 
1 1 1   20   10   47 o   29.640   0.7216   29.440   1.0420   29.840   0.9987 -0.3947000 1.443000 
1 1 1   20   10   48 o   32.450   0.6687   31.820   0.9980   33.080   0.8902 -1.258000 1.337000 
1 1 1   20   10   49 o   19.160   1.0110   20.600   1.4580   17.720   1.4020 2.882000 2.022000 
1 1 1   20   10   50 o   31.990   0.6162   31.810   0.9349   32.160   0.8030 -0.3460000 1.232000 
1 1 1   20   10   51 o   26.440   0.7134   27.670   1.0370   25.210   0.9802 2.463000 1.427000 
1 1 1   20   10   52 o   7.7940   1.9600   6.0950   2.6600   9.4920   2.8800 -3.398000 3.920000 
1 1 1   20   10   53 o   14.190   1.5570   11.690   2.6900   16.690   1.5690 -5.006000 3.114000 
1 1 1   20   10   54 o   4.1530   2.0550   4.1530   2.0550  ?   ?       ?      ? 
1 1 1   20   10   55 o   10.570   1.6370   10.530   2.3450   10.600   2.2850 -0.6436000E-01 3.274000 
1 1 1   20   10   56 o   13.180   1.4180   15.330   1.8500   11.020   2.1490 4.310000 2.835000 
1 1 1   20   10   57 o   6.1420   1.6240   4.3140   2.0400   7.9690   2.5260 -3.656000 3.247000 
1 1 1   20   10   58 f   8.8140   1.6000   7.8480   2.2270   9.7800   2.2960 -1.932000 3.199000 
1 1 1   20   10   59 o   3.9860   1.3110   3.1290   1.5300   4.8440   2.1300 -1.715000 2.623000 
1 1 1   20   10   60 o   5.4200   1.7110   5.6400   2.4240   5.2010   2.4140 0.4381000 3.421000 
1 1 1   20   11    0 o  214.100   1.3750  214.100   1.3750  214.100   1.3750 0.000000 0.000000 
1 1 1   20   11    1 o  106.000   0.5269  105.200   0.7405  106.900   0.7499 -1.651000 1.054000 
1 1 1   20   11    2 o  162.700   0.7529  163.300   1.0680  162.200   1.0610 1.189000 1.506000 
1 1 1   20   11    3 o  195.600   0.9647  197.700   1.4720  193.500   1.2480 4.199000 1.929000 
1 1 1   20   11    4 o  190.400   0.9409  191.700   1.4300  189.200   1.2230 2.487000 1.882000 
1 1 1   20   11    5 o  231.900   1.1340  231.700   1.7120  232.200   1.4860 -0.5073000 2.267000 
1 1 1   20   11    6 o   61.500   0.4643   61.690   0.6987   61.310   0.6117 0.3860000 0.9286000 
1 1 1   20   11    7 o  208.500   1.0230  208.000   1.5430  209.000   1.3430 -0.9791000 2.046000 
1 1 1   20   11    8 o  123.100   0.6396  123.700   0.9700  122.400   0.8340 1.320000 1.279000 
1 1 1   20   11    9 o   90.640   0.5163   90.690   0.7780   90.580   0.6790 0.1171000 1.033000 
1 1 1   20   11   10 o   66.900   0.4691   66.820   0.7168   66.990   0.6054 -0.1708000 0.9383000 
1 1 1   20   11   11 o  120.300   0.6305  120.300   0.9569  120.300   0.8214 0.2914000E-01 1.261000 
1 1 1   20   11   12 o  103.700   0.5658  102.800   0.8511  104.600   0.7456 -1.709000 1.132000 
1 1 1   20   11   13 o  131.600   0.6252  131.000   0.8823  132.200   0.8859 -1.264000 1.250000 
1 1 1   20   11   14 o  105.800   0.5740  106.000   0.7527  105.500   0.8669 0.4751000 1.148000 
1 1 1   20   11   15 o   98.720   0.5122   99.840   0.7305   97.590   0.7181 2.255000 1.024000 
1 1 1   20   11   16 o   58.510   0.4560   58.720   0.6504   58.300   0.6394 0.4221000 0.9121000 
1 1 1   20   11   17 o  152.300   0.7098  152.600   1.0080  151.900   0.9998 0.7476000 1.420000 
1 1 1   20   11   18 o  168.800   0.7786  169.500   1.1060  168.100   1.0960 1.379000 1.557000 
1 1 1   20   11   19 o  154.800   0.7207  155.700   1.0260  153.800   1.0120 1.914000 1.441000 
1 1 1   20   11   20 o   55.920   0.4665   56.260   0.6707   55.580   0.6485 0.6780000 0.9330000 
1 1 1   20   11   21 o   63.110   0.5237   64.250   0.7435   61.970   0.7377 2.277000 1.047000 
1 1 1   20   11   22 o   16.890   1.1630   15.980   1.7350   17.800   1.5490 -1.818000 2.326000 
1 1 1   20   11   23 o   64.370   0.4429   65.770   0.6371   62.980   0.6155 2.788000 0.8858000 
1 1 1   20   11   24 o  120.900   0.5845  121.300   0.8304  120.500   0.8228 0.7435000 1.169000 
1 1 1   20   11   25 o   21.800   0.9047   20.750   1.3830   22.850   1.1670 -2.099000 1.809000 
1 1 1   20   11   26 o   54.330   0.4660   53.660   0.6789   55.000   0.6386 -1.346000 0.9320000 
1 1 1   20   11   27 o   78.380   0.4556   78.930   0.6593   77.820   0.6288 1.108000 0.9111000 
1 1 1   20   11   28 o   80.630   0.4616   80.740   0.6579   80.530   0.6476 0.2031000 0.9231000 
1 1 1   20   11   29 o   55.830   0.4649   56.400   0.6673   55.270   0.6474 1.132000 0.9297000 
1 1 1   20   11   30 o   99.410   0.6699   97.650   0.8515  101.200   1.0340 -3.507000 1.340000 
1 1 1   20   11   31 o   78.470   0.5370   77.800   0.7612   79.140   0.7577 -1.339000 1.074000 
1 1 1   20   11   32 o   73.420   0.4637   73.290   0.6667   73.540   0.6446 -0.2495000 0.9273000 
1 1 1   20   11   33 o   44.430   0.5317   44.500   0.7807   44.350   0.7219 0.1486000 1.063000 
1 1 1   20   11   34 o   24.130   0.8798   23.330   1.3390   24.930   1.1420 -1.601000 1.760000 
1 1 1   20   11   35 o   81.880   0.5458   82.320   0.7898   81.430   0.7535 0.8898000 1.092000 
1 1 1   20   11   36 o   21.020   1.0740   22.320   1.5750   19.720   1.4610 2.601000 2.149000 
1 1 1   20   11   37 o   37.020   0.7442   38.400   1.2050   35.640   0.8732 2.763000 1.488000 
1 1 1   20   11   38 o   7.9220   2.1050   9.7960   3.2440   6.0470   2.6830 3.749000 4.210000 
1 1 1   20   11   39 o   28.150   0.7439   29.570   0.9985   26.740   1.1030 2.826000 1.488000 
1 1 1   20   11   40 o   21.220   0.9860   21.790   1.3430   20.650   1.4440 1.148000 1.972000 
1 1 1   20   11   41 o   40.250   0.5765   40.240   0.8255   40.250   0.8050 -0.1079000E-01 1.153000 
1 1 1   20   11   42 o   43.160   0.5577   42.090   0.8077   44.230   0.7693 -2.138000 1.115000 
1 1 1   20   11   43 o   40.260   0.5708   39.910   0.8201   40.600   0.7941 -0.6897000 1.142000 
1 1 1   20   11   44 o   37.660   0.6982   38.220   1.0020   37.090   0.9722 1.124000 1.396000 
1 1 1   20   11   45 o   4.5070   1.5400   4.4670   2.1640   4.5470   2.1910 -0.8006000E-01 3.079000 
1 1 1   20   11   46 o   64.940   0.4824   63.940   0.6954   65.930   0.6688 -1.989000 0.9648000 
1 1 1   20   11   47 o   16.710   1.1980   17.190   1.7750   16.230   1.6110 0.9573000 2.397000 
1 1 1   20   11   48 o   10.500   2.0470   11.710   2.9860   9.3000   2.8010 2.409000 4.094000 
1 1 1   20   11   49 o   17.820   1.0700   18.080   1.6230   17.550   1.3940 0.5313000 2.139000 
1 1 1   20   11   50 o   14.770   1.3100   15.060   1.8630   14.480   1.8410 0.5882000 2.619000 
1 1 1   20   11   51 o   23.810   0.8330   24.570   1.1600   23.060   1.1960 1.509000 1.666000 
1 1 1   20   11   52 o   11.620   1.6730   10.810   2.5630   12.440   2.1510 -1.624000 3.346000 
1 1 1   20   11   53 o   16.090   1.2950   17.180   1.8550   14.990   1.8090 2.191000 2.591000 
1 1 1   20   11   54 o   4.7410   1.5970   4.7980   2.2830   4.6850   2.2330 0.1129000 3.193000 
1 1 1   20   11   55 o   16.040   1.1130   17.300   1.5180   14.780   1.6280 2.522000 2.226000 
1 1 1   20   11   56 o   13.640   1.3070   15.410   1.6910   11.870   1.9930 3.533000 2.614000 
1 1 1   20   11   57 o   16.990   1.0170   17.950   1.4000   16.030   1.4750 1.922000 2.034000 
1 1 1   20   11   58 o   8.1790   1.7370   8.5650   2.4410   7.7930   2.4720 0.7713000 3.474000 
1 1 1   20   11   59 o   5.1260   1.5230   4.7790   2.0210   5.4730   2.2800 -0.6937000 3.047000 
1 1 1   20   11   60 o   7.9810   1.9730   8.6390   2.6650   7.3220   2.9090 1.318000 3.946000 
1 1 1   20   12    0 o   7.4360   2.5960   7.4360   2.5960   7.4360   2.5960 0.000000 0.000000 
1 1 1   20   12    1 o  125.400   0.6044  125.000   0.8531  125.700   0.8565 -0.6391000 1.209000 
1 1 1   20   12    2 o   42.460   0.5091   43.000   0.6781   41.930   0.7596 1.077000 1.018000 
1 1 1   20   12    3 o  104.100   0.5267  103.900   0.7425  104.200   0.7473 -0.2735000 1.053000 
1 1 1   20   12    4 o  199.100   0.9073  200.200   1.2910  198.000   1.2760 2.198000 1.815000 
1 1 1   20   12    5 o   71.940   0.4376   72.550   0.6251   71.320   0.6124 1.227000 0.8751000 
1 1 1   20   12    6 o   14.500   1.2380   14.280   1.8120   14.730   1.6870 -0.4488000 2.476000 
1 1 1   20   12    7 o   43.040   0.4949   44.310   0.6892   41.770   0.7104 2.539000 0.9898000 
1 1 1   20   12    8 o   45.000   0.4903   44.800   0.6947   45.200   0.6921 -0.4018000 0.9806000 
1 1 1   20   12    9 o  131.100   0.6262  131.300   0.8860  130.900   0.8852 0.4111000 1.252000 
1 1 1   20   12   10 o  118.400   0.5787  117.900   0.8140  118.800   0.8228 -0.8878000 1.157000 
1 1 1   20   12   11 o   97.640   0.5058   97.520   0.7145   97.750   0.7160 -0.2235000 1.012000 
1 1 1   20   12   12 o   51.060   0.4584   51.280   0.6711   50.850   0.6245 0.4224000 0.9167000 
1 1 1   20   12   13 o  104.300   0.5285  103.900   0.7474  104.800   0.7474 -0.9023000 1.057000 
1 1 1   20   12   14 o  138.400   0.6545  138.400   0.9266  138.300   0.9245 0.1244000 1.309000 
1 1 1   20   12   15 o  139.500   0.6600  140.900   0.9432  138.000   0.9235 2.891000 1.320000 
1 1 1   20   12   16 o  130.900   0.6275  131.400   0.8918  130.400   0.8829 1.032000 1.255000 
1 1 1   20   12   17 o   55.400   0.5482   57.730   0.7896   53.070   0.7607 4.668000 1.096000 
1 1 1   20   12   18 o  118.000   0.5761  117.700   0.8163  118.300   0.8130 -0.6922000 1.152000 
1 1 1   20   12   19 o   67.350   0.4571   68.370   0.6585   66.330   0.6340 2.040000 0.9141000 
1 1 1   20   12   20 o  111.800   0.5548  112.700   0.7925  110.900   0.7765 1.781000 1.110000 
1 1 1   20   12   21 o   75.260   0.4561   75.330   0.6581   75.180   0.6316 0.1485000 0.9122000 
1 1 1   20   12   22 o   11.470   1.7280   10.860   2.6450   12.070   2.2240 -1.208000 3.456000 
1 1 1   20   12   23 o  121.800   0.6373  124.800   0.9837  118.800   0.8104 6.065000 1.275000 
1 1 1   20   12   24 o  114.200   0.5624  115.600   0.8046  112.800   0.7859 2.764000 1.125000 
1 1 1   20   12   25 o  134.200   0.6368  135.000   0.9071  133.400   0.8941 1.522000 1.274000 
1 1 1   20   12   26 o   33.730   0.6066   33.250   0.8795   34.210   0.8356 -0.9516000 1.213000 
1 1 1   20   12   27 o   94.070   0.4934   94.070   0.7023   94.070   0.6931 -0.3265000E-02 0.9868000 
1 1 1   20   12   28 o   30.320   0.6585   30.070   0.9464   30.570   0.9157 -0.4931000 1.317000 
1 1 1   20   12   29 o   51.730   0.5146   52.100   0.6834   51.360   0.7695 0.7477000 1.029000 
1 1 1   20   12   30 o   47.170   0.6748   47.240   0.8382   47.110   1.0580 0.1290000 1.350000 
1 1 1   20   12   31 o   24.730   0.8434   25.370   1.2300   24.100   1.1540 1.272000 1.687000 
1 1 1   20   12   32 o   53.280   0.4745   53.530   0.6857   53.030   0.6562 0.4942000 0.9491000 
1 1 1   20   12   33 o   82.820   0.5196   83.370   0.7966   82.270   0.6673 1.101000 1.039000 
1 1 1   20   12   34 o   14.400   1.6730   16.080   2.1940   12.720   2.5260 3.364000 3.346000 
1 1 1   20   12   35 o   66.960   0.5312   67.670   0.7592   66.250   0.7433 1.428000 1.062000 
1 1 1   20   12   36 o   49.430   0.4899   49.480   0.6861   49.380   0.6994 0.9925000E-01 0.9797000 
1 1 1   20   12   37 o   17.880   1.3700   19.670   1.7030   16.080   2.1470 3.594000 2.740000 
1 1 1   20   12   38 o   30.060   0.7827   24.780   1.2000   35.330   1.0050 -10.55000 1.565000 
1 1 1   20   12   39 o   19.330   1.0830   17.610   1.6260   21.050   1.4310 -3.443000 2.166000 
1 1 1   20   12   40 o   10.130   1.9620   9.6170   2.8260   10.640   2.7210 -1.020000 3.923000 
1 1 1   20   12   41 o   45.860   0.5271   45.790   0.7548   45.920   0.7359 -0.1290000 1.054000 
1 1 1   20   12   42 o   33.280   0.6873   33.540   0.9600   33.020   0.9839 0.5172000 1.375000 
1 1 1   20   12   43 o   57.760   0.4907   58.070   0.6923   57.450   0.6957 0.6221000 0.9815000 
1 1 1   20   12   44 o   66.590   0.4814   66.080   0.6899   67.110   0.6717 -1.030000 0.9629000 
1 1 1   20   12   45 o   14.810   1.5180   13.050   2.5200   16.560   1.6940 -3.508000 3.037000 
1 1 1   20   12   46 o   43.140   0.5397   43.170   0.7956   43.120   0.7295 0.4641000E-01 1.079000 
1 1 1   20   12   47 o   15.770   1.2830   15.690   1.9190   15.850   1.7030 -0.1611000 2.566000 
1 1 1   20   12   48 o   7.4670   1.9900   6.7810   2.7660   8.1520   2.8620 -1.370000 3.980000 
1 1 1   20   12   49 o   22.580   0.9003   22.210   1.3270   22.960   1.2170 -0.7447000 1.801000 
1 1 1   20   12   50 o   18.340   1.0850   18.460   1.5490   18.220   1.5200 0.2384000 2.170000 
1 1 1   20   12   51 o   9.9060   2.1260   10.230   3.0490   9.5770   2.9650 0.6576000 4.253000 
1 1 1   20   12   52 o   7.4770   1.7940   5.4100   2.4390   9.5450   2.6310 -4.135000 3.588000 
1 1 1   20   12   53 o   27.780   0.7905   32.240   0.9226   23.310   1.2840 8.928000 1.581000 
1 1 1   20   12   54 o   24.380   0.7712   22.870   1.1750   25.900   0.9990 -3.023000 1.542000 
1 1 1   20   12   55 o   15.320   1.1900   14.930   1.7960   15.720   1.5610 -0.7914000 2.380000 
1 1 1   20   12   56 o   21.700   0.9442   20.560   1.5420   22.840   1.0900 -2.285000 1.888000 
1 1 1   20   12   57 o   8.3580   1.8500   8.5630   2.6560   8.1520   2.5770 0.4109000 3.701000 
1 1 1   20   12   58 o   7.4860   1.6560   9.5140   2.3710   5.4570   2.3120 4.057000 3.311000 
1 1 1   20   12   59 o   5.8200   1.6080   6.1040   2.2490   5.5350   2.2980 0.5690000 3.215000 
1 1 1   20   13    0 o   68.620   0.6290   68.620   0.6290   68.620   0.6290 0.000000 0.000000 
1 1 1   20   13    1 o   85.010   0.4701   85.100   0.6662   84.920   0.6634 0.1790000 0.9402000 
1 1 1   20   13    2 o   27.160   0.6997   26.550   1.0020   27.770   0.9768 -1.224000 1.399000 
1 1 1   20   13    3 o  149.200   0.6978  148.800   0.9864  149.600   0.9871 -0.8235000 1.396000 
1 1 1   20   13    4 o  165.100   0.7651  165.600   1.0860  164.600   1.0780 1.032000 1.530000 
1 1 1   20   13    5 o   96.080   0.5003   96.040   0.7045   96.120   0.7105 -0.7945000E-01 1.001000 
1 1 1   20   13    6 o   62.890   0.4377   62.890   0.6155   62.890   0.6226 -0.4616000E-02 0.8755000 
1 1 1   20   13    7 o   61.830   0.4428   61.840   0.6272   61.820   0.6251 0.1870000E-01 0.8855000 
1 1 1   20   13    8 o  110.100   0.5487  110.600   0.7769  109.600   0.7750 1.002000 1.097000 
1 1 1   20   13    9 o   65.300   0.4874   65.770   0.7419   64.820   0.6323 0.9453000 0.9748000 
1 1 1   20   13   10 o   87.880   0.4844   87.850   0.6880   87.910   0.6821 -0.5889000E-01 0.9688000 
1 1 1   20   13   11 f   87.620   0.5298   88.720   0.8126   86.530   0.6799 2.184000 1.060000 
1 1 1   20   13   12 o  150.700   0.7067  151.000   1.0030  150.400   0.9953 0.5900000 1.413000 
1 1 1   20   13   13 o  163.100   0.7572  163.800   1.0770  162.400   1.0650 1.403000 1.514000 
1 1 1   20   13   14 o   95.470   0.5079   95.670   0.7242   95.260   0.7123 0.4121000 1.016000 
1 1 1   20   13   15 o  142.800   0.6744  144.500   0.9665  141.100   0.9408 3.400000 1.349000 
1 1 1   20   13   16 o  141.000   0.6688  141.400   0.9530  140.500   0.9387 0.8575000 1.338000 
1 1 1   20   13   17 o   92.340   0.5334   91.680   0.8039   92.990   0.7014 -1.316000 1.067000 
1 1 1   20   13   18 o  110.500   0.5565  111.500   0.7980  109.500   0.7759 1.943000 1.113000 
1 1 1   20   13   19 o   35.070   0.7248   35.160   1.0940   34.980   0.9507 0.1810000 1.450000 
1 1 1   20   13   20 o  115.700   0.5687  117.100   0.8162  114.300   0.7920 2.829000 1.137000 
1 1 1   20   13   21 o  129.800   0.6199  131.000   0.8852  128.700   0.8681 2.291000 1.240000 
1 1 1   20   13   22 o   17.580   1.1430   17.310   1.6630   17.860   1.5700 -0.5438000 2.287000 
1 1 1   20   13   23 o   62.850   0.4489   63.480   0.6422   62.220   0.6272 1.268000 0.8977000 
1 1 1   20   13   24 o  110.900   0.5507  112.000   0.7844  109.900   0.7732 2.075000 1.101000 
1 1 1   20   13   25 o   54.780   0.4635   54.780   0.6788   54.770   0.6313 0.1116000E-01 0.9270000 
1 1 1   20   13   26 o   39.130   0.5406   39.090   0.7834   39.170   0.7453 -0.7481000E-01 1.081000 
1 1 1   20   13   27 o   28.650   0.7078   29.810   0.9801   27.490   1.0210 2.317000 1.416000 
1 1 1   20   13   28 o   46.190   0.4966   46.890   0.7191   45.500   0.6851 1.390000 0.9932000 
1 1 1   20   13   29 f   25.520   1.0000   23.770   1.5860   27.270   1.2190 -3.493000 2.000000 
1 1 1   20   13   30 o   82.860   0.4761   83.570   0.6818   82.160   0.6646 1.412000 0.9522000 
1 1 1   20   13   31 o   5.8960   1.7330   4.3450   2.1320   7.4470   2.7320 -3.101000 3.466000 
1 1 1   20   13   32 f   25.400   0.8861   25.680   1.3780   25.130   1.1150 0.5583000 1.772000 
1 1 1   20   13   33 o   79.930   0.5178   79.100   0.7940   80.760   0.6649 -1.663000 1.036000 
1 1 1   20   13   34 o   31.980   1.4630   13.750   2.7420   50.210   1.0240 -36.46000 2.927000 
1 1 1   20   13   35 o   74.280   0.4683   74.120   0.6662   74.440   0.6583 -0.3218000 0.9366000 
1 1 1   20   13   36 f   47.520   0.5493   47.270   0.8408   47.770   0.7072 -0.5002000 1.099000 
1 1 1   20   13   37 o   6.1600   2.7370   6.1600   2.7370  ?   ?       ?      ? 
1 1 1   20   13   38 f   4.2260   1.4580   3.9530   1.9590   4.4990   2.1600 -0.5459000 2.916000 
1 1 1   20   13   39 f   38.000   0.6041   36.410   0.8888   39.580   0.8184 -3.163000 1.208000 
1 1 1   20   13   40 o   21.740   1.0260   20.390   1.5340   23.100   1.3630 -2.715000 2.052000 
1 1 1   20   13   41 o   57.250   0.5364   58.060   0.7095   56.440   0.8047 1.619000 1.073000 
1 1 1   20   13   42 f   69.620   0.4844   69.270   0.6876   69.970   0.6825 -0.6991000 0.9688000 
1 1 1   20   13   43 o   17.100   1.2420   16.810   1.8780   17.390   1.6270 -0.5861000 2.485000 
1 1 1   20   13   44 o   38.300   0.5912   36.960   0.9071   39.640   0.7584 -2.673000 1.182000 
1 1 1   20   13   45 o   25.450   0.8554   25.360   1.2830   25.550   1.1320 -0.1887000 1.711000 
1 1 1   20   13   46 o   59.340   0.4940   59.510   0.7130   59.160   0.6838 0.3511000 0.9879000 
1 1 1   20   13   47 o   29.990   0.7386   30.210   1.0580   29.780   1.0300 0.4233000 1.477000 
1 1 1   20   13   48 f   23.180   0.9352   22.930   1.3440   23.430   1.3000 -0.5013000 1.870000 
1 1 1   20   13   49 o   29.100   0.7203   28.430   1.0680   29.780   0.9668 -1.346000 1.441000 
1 1 1   20   13   50 o   8.4340   1.9670   9.5230   2.7850   7.3450   2.7790 2.178000 3.935000 
1 1 1   20   13   51 o   21.870   1.0700   20.570   1.7040   23.180   1.2950 -2.609000 2.140000 
1 1 1   20   13   52 o   5.5920   1.6520   3.8270   1.9000   7.3570   2.7040 -3.530000 3.305000 
1 1 1   20   13   53 o   14.100   1.6960   13.630   2.4670   14.560   2.3280 -0.9271000 3.392000 
1 1 1   20   13   54 o   17.140   1.0840   16.970   1.5620   17.300   1.5030 -0.3321000 2.168000 
1 1 1   20   13   55 o   11.980   1.5610   12.650   2.1460   11.310   2.2680 1.337000 3.122000 
1 1 1   20   13   56 o   5.0600   1.6220   4.3120   2.0900   5.8090   2.4820 -1.497000 3.245000 
1 1 1   20   13   57 o   13.770   1.3760   15.900   1.6530   11.630   2.2020 4.271000 2.753000 
1 1 1   20   13   58 o   8.5630   1.7540   9.2670   2.4140   7.8590   2.5450 1.407000 3.507000 
1 1 1   20   13   59 o   6.3600   1.7330   8.0340   2.7430   4.6860   2.1200 3.348000 3.466000 
1 1 1   20   14    0 o   97.250   0.7289   97.250   0.7289   97.250   0.7289 0.000000 0.000000 
1 1 1   20   14    1 o  135.800   0.6480  135.800   0.9168  135.700   0.9161 0.1579000 1.296000 
1 1 1   20   14    2 o   41.560   0.5432   40.280   0.7696   42.840   0.7667 -2.557000 1.086000 
1 1 1   20   14    3 o  133.800   0.6390  133.800   0.9066  133.800   0.9007 0.5693000E-01 1.278000 
1 1 1   20   14    4 o   74.310   0.4622   75.390   0.6585   73.240   0.6488 2.148000 0.9244000 
1 1 1   20   14    5 o   69.400   0.4577   69.500   0.6455   69.290   0.6490 0.2087000 0.9154000 
1 1 1   20   14    6 o   67.990   0.4613   67.980   0.6528   68.010   0.6519 -0.3501000E-01 0.9226000 
1 1 1   20   14    7 o   75.490   0.4667   75.290   0.6541   75.680   0.6658 -0.3917000 0.9333000 
1 1 1   20   14    8 o   87.630   0.4911   87.890   0.6914   87.360   0.6975 0.5271000 0.9822000 
1 1 1   20   14    9 f  155.600   0.7889  154.300   1.0230  157.000   1.2010 -2.661000 1.578000 
1 1 1   20   14   10 o   35.970   0.6247   36.120   0.8706   35.830   0.8961 0.2867000 1.249000 
1 1 1   20   14   11 o  103.400   0.5355  104.000   0.7656  102.700   0.7490 1.276000 1.071000 
1 1 1   20   14   12 o  148.200   0.6980  148.200   0.9897  148.300   0.9846 -0.3577000E-01 1.396000 
1 1 1   20   14   13 o   97.500   0.5175   97.410   0.7359   97.590   0.7277 -0.1821000 1.035000 
1 1 1   20   14   14 o   63.780   0.4714   63.640   0.6665   63.930   0.6670 -0.2972000 0.9429000 
1 1 1   20   14   15 o  135.500   0.6488  136.300   0.9257  134.600   0.9092 1.705000 1.298000 
1 1 1   20   14   16 o   94.870   0.5106   95.120   0.7290   94.610   0.7150 0.5130000 1.021000 
1 1 1   20   14   17 o  120.000   0.5890  120.900   0.8410  119.000   0.8249 1.894000 1.178000 
1 1 1   20   14   18 o   31.930   0.8234   30.680   1.2750   33.170   1.0420 -2.484000 1.647000 
1 1 1   20   14   19 o  104.500   0.5327  105.700   0.7623  103.300   0.7444 2.320000 1.065000 
1 1 1   20   14   20 o  139.700   0.6612  141.000   0.9449  138.500   0.9251 2.462000 1.322000 
1 1 1   20   14   21 o   41.500   0.5445   42.630   0.7687   40.370   0.7714 2.263000 1.089000 
1 1 1   20   14   22 o   31.240   0.6778   31.910   0.9591   30.570   0.9581 1.342000 1.356000 
1 1 1   20   14   23 o  145.400   0.6822  147.400   0.9787  143.400   0.9507 3.976000 1.364000 
1 1 1   20   14   24 o   53.100   0.4756   53.800   0.6918   52.400   0.6529 1.394000 0.9512000 
1 1 1   20   14   25 o   52.260   0.4771   52.390   0.7008   52.130   0.6474 0.2587000 0.9541000 
1 1 1   20   14   26 o   64.460   0.4526   64.770   0.6478   64.140   0.6323 0.6278000 0.9052000 
1 1 1   20   14   27 o   74.300   0.4585   74.970   0.6623   73.620   0.6342 1.346000 0.9170000 
1 1 1   20   14   28 o   39.120   0.5691   38.080   0.8257   40.150   0.7835 -2.075000 1.138000 
1 1 1   20   14   29 o   9.9230   2.1220   9.6890   3.0030   10.160   2.9980 -0.4670000 4.244000 
1 1 1   20   14   30 o   62.070   0.4950   62.010   0.7534   62.140   0.6422 -0.1292000 0.9899000 
1 1 1   20   14   31 o   46.350   0.5569   46.140   0.8351   46.560   0.7369 -0.4201000 1.114000 
1 1 1   20   14   32 o   34.260   0.6240   34.120   0.8948   34.410   0.8699 -0.2871000 1.248000 
1 1 1   20   14   33 o   35.590   0.6475   34.990   0.8519   36.190   0.9754 -1.196000 1.295000 
1 1 1   20   14   34 o   13.280   1.6660   13.780   2.3280   12.780   2.3840 0.9966000 3.332000 
1 1 1   20   14   35 o   55.220   0.4869   55.570   0.6836   54.880   0.6934 0.6931000 0.9737000 
1 1 1   20   14   36 o   63.390   0.4675   63.470   0.6650   63.310   0.6573 0.1590000 0.9351000 
1 1 1   20   14   37 o   47.200   0.7301   46.430   1.0550   47.960   1.0090 -1.531000 1.460000 
1 1 1   20   14   38 o   18.750   1.1420   18.090   1.6680   19.420   1.5590 -1.334000 2.283000 
1 1 1   20   14   39 o   60.690   0.4825   61.200   0.6784   60.180   0.6862 1.019000 0.9650000 
1 1 1   20   14   40 o   27.350   0.7745   27.170   1.1680   27.530   1.0180 -0.3614000 1.549000 
1 1 1   20   14   41 o   43.770   0.5458   43.700   0.8134   43.830   0.7280 -0.1260000 1.092000 
1 1 1   20   14   42 f   33.790   0.6597   33.490   0.9961   34.100   0.8653 -0.6149000 1.319000 
1 1 1   20   14   43 o   28.870   0.7882   27.580   1.2280   30.160   0.9882 -2.575000 1.576000 
1 1 1   20   14   44 o   22.390   0.9904   21.680   1.4370   23.110   1.3630 -1.426000 1.981000 
1 1 1   20   14   45 o   49.590   0.5409   49.450   0.7716   49.730   0.7582 -0.2765000 1.082000 
1 1 1   20   14   46 o   57.380   0.4975   57.180   0.7136   57.580   0.6933 -0.4010000 0.9950000 
1 1 1   20   14   47 o   10.010   2.2240   11.860   2.9960   8.1590   3.2890 3.700000 4.449000 
1 1 1   20   14   48 o   5.1280   1.6750   5.6560   2.5240   4.6000   2.2010 1.056000 3.349000 
1 1 1   20   14   49 o   30.750   0.6961   31.360   1.0010   30.140   0.9680 1.221000 1.392000 
1 1 1   20   14   50 o   8.2670   1.8930   5.2480   2.4210   11.290   2.9100 -6.037000 3.785000 
1 1 1   20   14   51 o   12.650   1.7040   10.840   2.6840   14.460   2.1000 -3.620000 3.408000 
1 1 1   20   14   52 f   8.3110   1.5750   4.4760   2.1520   12.150   2.2990 -7.669000 3.149000 
1 1 1   20   14   53 o   5.5070   2.4120  ?   ?    5.5070   2.4120      ?      ? 
1 1 1   20   14   54 o   17.580   1.1440   19.630   1.4520   15.530   1.7690 4.102000 2.288000 
1 1 1   20   14   55 o   7.0140   1.9030   6.7820   2.6810   7.2460   2.7000 -0.4639000 3.805000 
1 1 1   20   14   56 o   8.4640   1.9550   8.7810   2.8060   8.1480   2.7230 0.6337000 3.910000 
1 1 1   20   14   57 o   8.3700   1.8390   7.2000   2.6570   9.5390   2.5430 -2.339000 3.678000 
1 1 1   20   14   58 o   14.160   1.2200   13.060   1.8840   15.260   1.5510 -2.196000 2.440000 
1 1 1   20   14   59 o   7.4830   1.7550   4.8040   2.2650   10.160   2.6820 -5.358000 3.510000 
1 1 1   20   15    0 o  153.900   1.0200  153.900   1.0200  153.900   1.0200 0.000000 0.000000 
1 1 1   20   15    1 o  101.700   0.5353  102.200   0.7610  101.200   0.7532 1.009000 1.071000 
1 1 1   20   15    2 o   82.470   0.4856   81.900   0.6880   83.050   0.6855 -1.148000 0.9712000 
1 1 1   20   15    3 o   47.040   0.5241   46.730   0.7471   47.340   0.7352 -0.6086000 1.048000 
1 1 1   20   15    4 f   69.070   0.4781   69.480   0.6751   68.650   0.6772 0.8295000 0.9562000 
1 1 1   20   15    5 f   16.080   1.3550   14.620   2.0840   17.550   1.7330 -2.929000 2.710000 
1 1 1   20   15    6 o   80.670   0.4779   80.890   0.6865   80.460   0.6650 0.4306000 0.9558000 
1 1 1   20   15    7 o  117.600   0.5852  117.400   0.8268  117.900   0.8284 -0.5470000 1.170000 
1 1 1   20   15    8 o  102.000   0.5374  101.900   0.7617  102.200   0.7584 -0.3152000 1.075000 
1 1 1   20   15    9 o  177.900   0.8231  177.300   1.1610  178.500   1.1670 -1.179000 1.646000 
1 1 1   20   15   10 o   85.260   0.5805   85.680   0.8165   84.840   0.8253 0.8424000 1.161000 
1 1 1   20   15   11 o  143.100   0.6797  142.500   0.9593  143.700   0.9631 -1.185000 1.359000 
1 1 1   20   15   12 o   56.320   0.4893   56.370   0.7013   56.280   0.6825 0.9803000E-01 0.9786000 
1 1 1   20   15   13 o  167.700   0.7785  168.000   1.1040  167.400   1.0980 0.6180000 1.557000 
1 1 1   20   15   14 o  120.000   0.5939  121.000   0.8476  119.000   0.8320 1.998000 1.188000 
1 1 1   20   15   15 o   78.320   0.4775   79.080   0.6862   77.570   0.6641 1.510000 0.9550000 
1 1 1   20   15   16 o   25.720   0.9555   26.940   1.4300   24.510   1.2680 2.438000 1.911000 
1 1 1   20   15   17 o  117.700   0.6735  118.100   0.9627  117.400   0.9420 0.7357000 1.347000 
1 1 1   20   15   18 o   22.820   0.9609   23.510   1.3930   22.130   1.3240 1.379000 1.922000 
1 1 1   20   15   19 o   90.360   0.5345   91.510   0.8196   89.210   0.6862 2.292000 1.069000 
1 1 1   20   15   20 o  116.100   0.5720  117.100   0.8176  115.100   0.8002 1.987000 1.144000 
1 1 1   20   15   21 o   68.560   0.4604   68.610   0.6644   68.500   0.6376 0.1125000 0.9209000 
1 1 1   20   15   22 o   61.420   0.5013   61.070   0.6695   61.770   0.7464 -0.7003000 1.003000 
1 1 1   20   15   23 o  128.300   0.6151  129.200   0.8749  127.500   0.8647 1.645000 1.230000 
1 1 1   20   15   24 o   18.960   1.0560   20.710   1.3790   17.220   1.5990 3.481000 2.112000 
1 1 1   20   15   25 f   18.810   1.0710   18.000   1.6030   19.620   1.4210 -1.618000 2.142000 
1 1 1   20   15   26 o   15.170   1.4790   16.300   2.1140   14.030   2.0680 2.266000 2.958000 
1 1 1   20   15   27 o   84.690   0.5211   86.040   0.7948   83.340   0.6743 2.705000 1.042000 
1 1 1   20   15   28 o   79.790   0.5454   80.400   0.7702   79.180   0.7723 1.226000 1.091000 
1 1 1   20   15   29 o   91.570   0.4958   92.420   0.7021   90.720   0.7001 1.696000 0.9915000 
1 1 1   20   15   30 o   43.490   0.5324   43.480   0.7480   43.510   0.7579 -0.2900000E-01 1.065000 
1 1 1   20   15   31 o   94.220   0.5060   94.310   0.7157   94.140   0.7155 0.1690000 1.012000 
1 1 1   20   15   32 o   67.460   0.4683   67.260   0.6667   67.670   0.6577 -0.4077000 0.9365000 
1 1 1   20   15   33 f  115.500   0.6671  111.800   0.9184  119.200   0.9676 -7.339000 1.334000 
1 1 1   20   15   34 o   47.930   0.5117   48.660   0.7182   47.200   0.7292 1.456000 1.023000 
1 1 1   20   15   35 o   71.800   0.4730   71.690   0.6753   71.910   0.6625 -0.2194000 0.9460000 
1 1 1   20   15   36 o   33.060   0.8388   34.270   0.9313   31.840   1.3950 2.429000 1.678000 
1 1 1   20   15   37 o   34.530   0.6631   33.960   0.9635   35.100   0.9112 -1.139000 1.326000 
1 1 1   20   15   38 o   45.350   0.5290   45.110   0.7944   45.580   0.6987 -0.4764000 1.058000 
1 1 1   20   15   39 o   35.470   0.6198   34.790   0.9429   36.150   0.8047 -1.359000 1.240000 
1 1 1   20   15   40 o   31.170   0.6941   31.860   1.0090   30.490   0.9530 1.371000 1.388000 
1 1 1   20   15   41 f   37.550   0.6376   37.780   0.9113   37.330   0.8918 0.4555000 1.275000 
1 1 1   20   15   42 o   30.880   0.7526   30.310   1.0980   31.460   1.0300 -1.145000 1.505000 
1 1 1   20   15   43 f   46.180   0.5723   45.360   0.8382   47.000   0.7795 -1.638000 1.145000 
1 1 1   20   15   44 o   42.160   0.6744   42.590   0.9485   41.740   0.9589 0.8520000 1.349000 
1 1 1   20   15   45 o   28.550   0.8174   28.520   1.1790   28.590   1.1330 -0.7021000E-01 1.635000 
1 1 1   20   15   46 o   33.940   0.6803   34.960   0.9581   32.920   0.9660 2.040000 1.361000 
1 1 1   20   15   47 o   31.800   0.7139   32.180   1.0240   31.420   0.9949 0.7597000 1.428000 
1 1 1   20   15   48 o   14.440   1.4890   14.930   2.0520   13.960   2.1580 0.9679000 2.978000 
1 1 1   20   15   49 o   20.130   1.0260   21.500   1.3660   18.770   1.5320 2.729000 2.053000 
1 1 1   20   15   50 o   11.940   2.0420   12.330   2.4400   11.550   3.2760 0.7776000 4.084000 
1 1 1   20   15   51 o   20.670   1.0430   21.520   1.4130   19.820   1.5360 1.701000 2.087000 
1 1 1   20   15   52 o   33.930   0.8748   42.920   1.0000   24.940   1.4350 17.98000 1.750000 
1 1 1   20   15   53 o   9.0170   1.9540   9.6730   2.7600   8.3610   2.7670 1.312000 3.909000 
1 1 1   20   15   54 f   13.630   1.5080   14.270   2.0370   12.990   2.2230 1.283000 3.015000 
1 1 1   20   15   55 o   9.0110   1.9810   7.5110   2.9610   10.510   2.6330 -3.001000 3.962000 
1 1 1   20   15   56 o   5.6780   1.7600   5.4600   2.4220   5.8950   2.5540 -0.4343000 3.520000 
1 1 1   20   15   57 o   8.8080   1.8580   9.4900   2.5550   8.1260   2.6980 1.365000 3.716000 
1 1 1   20   15   58 o   14.310   1.2380   15.890   1.5490   12.730   1.9320 3.155000 2.477000 
1 1 1   20   15   59 o   7.4800   1.9520   6.0800   2.6920   8.8790   2.8270 -2.799000 3.904000 
1 1 1   20   16    0 o  191.000   1.2440  191.000   1.2440  191.000   1.2440 0.000000 0.000000 
1 1 1   20   16    1 o   11.430   1.8320   12.430   2.4430   10.440   2.7310 1.993000 3.665000 
1 1 1   20   16    2 o   92.350   0.5134   92.170   0.7235   92.530   0.7285 -0.3564000 1.027000 
1 1 1   20   16    3 f   29.750   0.8493   29.680   1.1000   29.820   1.2940 -0.1414000 1.699000 
1 1 1   20   16    4 o   69.530   0.4712   69.320   0.6685   69.730   0.6642 -0.4046000 0.9424000 
1 1 1   20   16    5 o  103.400   0.5369  103.000   0.7606  103.700   0.7580 -0.7717000 1.074000 
1 1 1   20   16    6 o   15.740   1.4320   15.910   1.9510   15.580   2.0960 0.3253000 2.863000 
1 1 1   20   16    7 o   48.060   0.5987   48.570   0.7516   47.550   0.9322 1.021000 1.197000 
1 1 1   20   16    8 o  102.700   0.5422  102.200   0.7638  103.300   0.7699 -1.125000 1.084000 
1 1 1   20   16    9 o   41.320   0.6476   42.330   0.8522   40.300   0.9753 2.029000 1.295000 
1 1 1   20   16   10 o  144.600   0.6888  145.000   0.9772  144.300   0.9711 0.7603000 1.378000 
1 1 1   20   16   11 o  133.700   0.6457  134.300   0.9192  133.000   0.9069 1.286000 1.291000 
1 1 1   20   16   12 o   24.660   0.8978   24.790   1.3240   24.540   1.2130 0.2477000 1.796000 
1 1 1   20   16   13 o  145.700   0.6908  145.900   0.9791  145.600   0.9748 0.2543000 1.382000 
1 1 1   20   16   14 o  129.300   0.6300  129.700   0.8963  128.800   0.8856 0.8531000 1.260000 
1 1 1   20   16   15 o   49.630   0.5837   50.120   0.8861   49.150   0.7601 0.9661000 1.167000 
1 1 1   20   16   16 o   34.740   0.6835   35.420   0.9705   34.060   0.9629 1.360000 1.367000 
1 1 1   20   16   17 o   89.530   0.5010   89.640   0.7129   89.420   0.7041 0.2248000 1.002000 
1 1 1   20   16   18 o   33.040   0.6733   33.540   0.9833   32.540   0.9202 0.9954000 1.347000 
1 1 1   20   16   19 o   76.310   0.4632   76.750   0.6633   75.870   0.6469 0.8834000 0.9265000 
1 1 1   20   16   20 o   98.650   0.5171   98.860   0.7353   98.440   0.7272 0.4158000 1.034000 
1 1 1   20   16   21 o   25.280   0.8321   25.200   1.2070   25.360   1.1460 -0.1560000 1.664000 
1 1 1   20   16   22 o   79.170   0.4712   79.730   0.6732   78.610   0.6595 1.120000 0.9425000 
1 1 1   20   16   23 o  110.300   0.5975  111.300   0.9103  109.300   0.7740 2.029000 1.195000 
1 1 1   20   16   24 o   30.070   0.8053   29.500   1.1830   30.630   1.0930 -1.125000 1.611000 
1 1 1   20   16   25 o   37.980   0.6207   39.630   0.9264   36.340   0.8263 3.292000 1.241000 
1 1 1   20   16   26 o   49.230   0.4804   50.460   0.6687   48.010   0.6900 2.449000 0.9609000 
1 1 1   20   16   27 o   84.910   0.6214   82.900   0.7801   86.910   0.9674 -4.018000 1.243000 
1 1 1   20   16   28 o   93.210   0.5040   92.890   0.7109   93.540   0.7144 -0.6474000 1.008000 
1 1 1   20   16   29 o   28.230   0.7312   27.950   1.0380   28.510   1.0300 -0.5579000 1.462000 
1 1 1   20   16   30 o   59.040   0.4716   58.720   0.6625   59.360   0.6712 -0.6466000 0.9431000 
1 1 1   20   16   31 o   16.810   1.2590   16.950   1.7640   16.670   1.7970 0.2763000 2.518000 
1 1 1   20   16   32 o   25.240   0.9056   25.550   1.1740   24.940   1.3790 0.6104000 1.811000 
1 1 1   20   16   33 o   74.410   0.5124   74.650   0.7715   74.180   0.6744 0.4745000 1.025000 
1 1 1   20   16   34 o   86.890   0.4979   87.180   0.7033   86.590   0.7052 0.5861000 0.9959000 
1 1 1   20   16   35 o   28.440   0.8213   27.870   1.2520   29.010   1.0630 -1.140000 1.643000 
1 1 1   20   16   36 o   48.070   0.6088   50.090   0.8503   46.050   0.8716 4.037000 1.218000 
1 1 1   20   16   37 o   22.500   0.9440   20.860   1.5020   24.150   1.1440 -3.284000 1.888000 
1 1 1   20   16   38 o   52.270   0.5223   53.780   0.7313   50.760   0.7460 3.024000 1.045000 
1 1 1   20   16   39 o   33.470   0.7022   31.890   1.0380   35.050   0.9455 -3.163000 1.404000 
1 1 1   20   16   40 f   20.200   1.1140   20.000   1.5980   20.390   1.5510 -0.3945000 2.227000 
1 1 1   20   16   41 o   75.900   0.4978   75.650   0.7043   76.150   0.7037 -0.4977000 0.9956000 
1 1 1   20   16   42 o   65.730   0.4966   65.060   0.7129   66.410   0.6915 -1.347000 0.9932000 
1 1 1   20   16   43 o   33.850   0.7736   34.190   1.1570   33.510   1.0280 0.6812000 1.547000 
1 1 1   20   16   44 o   26.800   0.9786   26.470   1.3960   27.140   1.3720 -0.6686000 1.957000 
1 1 1   20   16   45 o   26.490   0.8781   26.900   1.1980   26.080   1.2840 0.8227000 1.756000 
1 1 1   20   16   46 o   44.310   0.6176   44.290   0.8214   44.330   0.9225 -0.4368000E-01 1.235000 
1 1 1   20   16   47 o   17.090   1.2800   16.720   1.8420   17.460   1.7780 -0.7376000 2.560000 
1 1 1   20   16   48 o   21.320   1.0060   21.580   1.4510   21.060   1.3950 0.5208000 2.013000 
1 1 1   20   16   49 o   27.210   0.7932   26.850   1.1400   27.570   1.1030 -0.7139000 1.586000 
1 1 1   20   16   50 o   23.680   0.8951   25.140   1.2000   22.220   1.3290 2.921000 1.790000 
1 1 1   20   16   51 o   4.7900   1.6200   4.2480   2.1100   5.3330   2.4600 -1.084000 3.241000 
1 1 1   20   16   52 f   28.640   0.9248   26.930   1.3560   30.340   1.2580 -3.408000 1.850000 
1 1 1   20   16   53 o   7.2970   1.9060   5.9130   2.5640   8.6800   2.8220 -2.768000 3.813000 
1 1 1   20   16   54 o   13.810   1.6070   13.090   2.3370   14.530   2.2060 -1.437000 3.213000 
1 1 1   20   16   55 o   14.450   1.4440   13.110   2.2430   15.800   1.8190 -2.687000 2.888000 
1 1 1   20   16   56 o   19.890   0.9819   20.150   1.3570   19.620   1.4190 0.5293000 1.964000 
1 1 1   20   16   57 o   6.9180   1.6970   4.5200   2.1800   9.3160   2.6010 -4.796000 3.393000 
1 1 1   20   16   58 o   15.460   1.1540   13.990   1.7790   16.930   1.4720 -2.939000 2.309000 
1 1 1   20   17    0 o   95.440   0.7466   95.440   0.7466   95.440   0.7466 0.000000 0.000000 
1 1 1   20   17    1 o  120.900   0.6021  120.500   0.8508  121.200   0.8522 -0.7288000 1.204000 
1 1 1   20   17    2 o  165.400   0.7726  166.200   1.0980  164.700   1.0880 1.520000 1.545000 
1 1 1   20   17    3 o   79.470   0.5044   78.020   0.7104   80.920   0.7164 -2.897000 1.009000 
1 1 1   20   17    4 o   40.590   0.6711   41.790   1.0160   39.380   0.8777 2.413000 1.342000 
1 1 1   20   17    5 f  109.200   0.5618  108.000   0.7905  110.500   0.7985 -2.469000 1.124000 
1 1 1   20   17    6 o   78.330   0.6488   83.140   1.0190   73.520   0.8028 9.624000 1.298000 
1 1 1   20   17    7 f   52.590   0.5263   52.470   0.7516   52.720   0.7368 -0.2511000 1.053000 
1 1 1   20   17    8 o  106.400   0.5541  106.200   0.7837  106.600   0.7834 -0.4549000 1.108000 
1 1 1   20   17    9 o   62.680   0.5520   63.390   0.8449   61.970   0.7107 1.419000 1.104000 
1 1 1   20   17   10 f  143.500   0.6873  143.100   0.9712  143.800   0.9728 -0.7336000 1.375000 
1 1 1   20   17   11 o  126.100   0.6200  125.000   0.8703  127.200   0.8832 -2.149000 1.240000 
1 1 1   20   17   12 o   45.600   0.5756   46.130   0.8253   45.070   0.8027 1.057000 1.151000 
1 1 1   20   17   13 o  101.000   0.5390  101.000   0.7663  100.900   0.7583 0.1024000 1.078000 
1 1 1   20   17   14 o  114.800   0.5824  114.600   0.8258  115.000   0.8216 -0.4806000 1.165000 
1 1 1   20   17   15 o   79.990   0.4915   79.810   0.7017   80.180   0.6885 -0.3742000 0.9831000 
1 1 1   20   17   16 o   25.460   0.9192   26.140   1.2920   24.790   1.3080 1.348000 1.838000 
1 1 1   20   17   17 o  110.000   0.5614  110.700   0.8043  109.300   0.7833 1.428000 1.123000 
1 1 1   20   17   18 f   65.710   0.4742   65.940   0.6733   65.470   0.6678 0.4652000 0.9483000 
1 1 1   20   17   19 o   47.310   0.5162   46.900   0.7557   47.720   0.7034 -0.8190000 1.032000 
1 1 1   20   17   20 o   63.450   0.5069   64.580   0.7757   62.330   0.6528 2.250000 1.014000 
1 1 1   20   17   21 o   95.750   0.5560   95.750   0.8426   95.750   0.7256 -0.6836000E-02 1.112000 
1 1 1   20   17   22 o   50.270   0.5427   51.270   0.8111   49.270   0.7212 1.992000 1.085000 
1 1 1   20   17   23 o   20.260   1.0140   21.470   1.3470   19.050   1.5150 2.420000 2.027000 
1 1 1   20   17   24 o   37.810   0.5751   37.350   0.8150   38.270   0.8115 -0.9206000 1.150000 
1 1 1   20   17   25 o   79.180   0.5147   78.860   0.7840   79.500   0.6673 -0.6342000 1.029000 
1 1 1   20   17   26 o   69.360   0.4651   68.150   0.6530   70.560   0.6624 -2.405000 0.9301000 
1 1 1   20   17   27 o   88.420   0.6338   89.140   0.9873   87.710   0.7950 1.424000 1.268000 
1 1 1   20   17   28 o   50.450   0.5011   49.740   0.7091   51.160   0.7082 -1.416000 1.002000 
1 1 1   20   17   29 o   45.790   0.5231   46.390   0.7263   45.200   0.7529 1.181000 1.046000 
1 1 1   20   17   30 o   6.9420   1.9200   6.4820   2.6630   7.4010   2.7670 -0.9190000 3.840000 
1 1 1   20   17   31 o   46.540   0.5850   47.890   0.8727   45.190   0.7793 2.699000 1.170000 
1 1 1   20   17   32 o   55.370   0.4648   55.970   0.6889   54.770   0.6241 1.199000 0.9295000 
1 1 1   20   17   33 o   69.520   0.4559   69.120   0.6760   69.910   0.6120 -0.7847000 0.9119000 
1 1 1   20   17   34 o   44.310   0.5766   43.860   0.9187   44.760   0.6971 -0.8971000 1.153000 
1 1 1   20   17   35 o   90.960   0.5508   90.630   0.8313   91.290   0.7229 -0.6596000 1.102000 
1 1 1   20   17   36 o   36.930   0.6962   36.270   1.0870   37.590   0.8708 -1.316000 1.392000 
1 1 1   20   17   37 o   32.050   0.7856   29.600   1.0960   34.490   1.1250 -4.887000 1.571000 
1 1 1   20   17   38 o   45.090   0.5612   44.880   0.8009   45.290   0.7864 -0.4101000 1.122000 
1 1 1   20   17   39 o   24.270   0.9254   23.560   1.3400   24.970   1.2770 -1.417000 1.851000 
1 1 1   20   17   40 o   11.980   1.9110   10.950   2.8600   13.010   2.5360 -2.061000 3.822000 
1 1 1   20   17   41 o   68.390   0.4998   68.080   0.7088   68.700   0.7048 -0.6157000 0.9996000 
1 1 1   20   17   42 f   25.520   0.9536   25.080   1.3650   25.960   1.3320 -0.8791000 1.907000 
1 1 1   20   17   43 o   31.240   0.8872   30.990   1.2610   31.490   1.2490 -0.4987000 1.774000 
1 1 1   20   17   44 o   13.840   1.6810   14.080   2.3720   13.600   2.3840 0.4814000 3.363000 
1 1 1   20   17   45 o   36.860   0.6732   36.730   0.9717   36.990   0.9319 -0.2577000 1.346000 
1 1 1   20   17   46 o   10.090   1.8940   14.140   2.6710   6.0450   2.6850 8.100000 3.788000 
1 1 1   20   17   47 o   32.040   0.7057   32.100   1.0110   31.990   0.9848 0.1070000 1.411000 
1 1 1   20   17   48 o   25.220   0.8721   25.230   1.2400   25.200   1.2270 0.3441000E-01 1.744000 
1 1 1   20   17   49 o   18.470   1.5160   21.510   1.3890   15.430   2.6940 6.075000 3.031000 
1 1 1   20   17   50 o   19.530   1.0580   19.740   1.5080   19.330   1.4850 0.4037000 2.117000 
1 1 1   20   17   51 o   11.760   1.9030   8.6240   3.1760   14.900   2.0970 -6.278000 3.806000 
1 1 1   20   17   52 o   34.530   0.7334   35.340   1.0950   33.730   0.9763 1.613000 1.467000 
1 1 1   20   17   53 o   9.1180   1.9080   7.2780   2.7680   10.960   2.6270 -3.680000 3.816000 
1 1 1   20   17   54 o   5.2660   1.7250   4.9480   2.3310   5.5850   2.5430 -0.6371000 3.450000 
1 1 1   20   17   55 o   13.970   1.5610   11.270   2.5970   16.660   1.7330 -5.390000 3.122000 
1 1 1   20   17   56 o   24.860   0.7940   24.650   1.1260   25.070   1.1200 -0.4239000 1.588000 
1 1 1   20   17   57 o   5.5300   1.6940   5.0280   2.2870   6.0320   2.5010 -1.004000 3.389000 
1 1 1   20   17   58 o   8.0530   1.7660   9.8660   2.4700   6.2400   2.5240 3.627000 3.531000 
1 1 1   20   18    0 o   40.830   0.8718   40.830   0.8718   40.830   0.8718 0.000000 0.000000 
1 1 1   20   18    1 o  111.800   0.5802  112.200   0.8258  111.300   0.8152 0.9063000 1.160000 
1 1 1   20   18    2 o  105.900   0.5570  105.700   0.7841  106.200   0.7914 -0.4773000 1.114000 
1 1 1   20   18    3 o  163.400   0.8896  162.900   1.2550  164.000   1.2610 -1.078000 1.779000 
1 1 1   20   18    4 o   32.570   0.7674   31.910   1.1360   33.230   1.0320 -1.323000 1.535000 
1 1 1   20   18    5 o   98.210   0.5338   97.020   0.7496   99.410   0.7602 -2.388000 1.068000 
1 1 1   20   18    6 o  112.000   0.5752  112.300   0.8117  111.700   0.8152 0.5989000 1.150000 
1 1 1   20   18    7 o  190.900   0.8801  190.100   1.2400  191.700   1.2500 -1.598000 1.760000 
1 1 1   20   18    8 o  132.300   0.6479  132.200   0.9167  132.400   0.9158 -0.2007000 1.296000 
1 1 1   20   18    9 o   49.250   0.6258   49.450   0.9365   49.060   0.8304 0.3951000 1.252000 
1 1 1   20   18   10 o  126.200   0.6246  125.800   0.8826  126.600   0.8841 -0.8218000 1.249000 
1 1 1   20   18   11 o  200.000   0.9191  200.200   1.3020  199.900   1.2980 0.3114000 1.838000 
1 1 1   20   18   12 o   24.100   0.9649   24.000   1.3820   24.200   1.3470 -0.2022000 1.930000 
1 1 1   20   18   13 o   33.790   0.7887   35.300   1.0020   32.270   1.2180 3.029000 1.577000 
1 1 1   20   18   14 o  133.200   0.6456  132.500   0.9091  133.900   0.9170 -1.385000 1.291000 
1 1 1   20   18   15 o  140.500   0.6728  141.300   0.9592  139.700   0.9436 1.535000 1.346000 
1 1 1   20   18   16 o   16.830   1.3460   17.020   1.8490   16.640   1.9580 0.3842000 2.693000 
1 1 1   20   18   17 o   81.340   0.5237   80.570   0.7966   82.110   0.6800 -1.547000 1.047000 
1 1 1   20   18   18 o   69.840   0.5186   69.660   0.7914   70.010   0.6704 -0.3524000 1.037000 
1 1 1   20   18   19 o   78.020   0.4747   78.490   0.6658   77.550   0.6769 0.9363000 0.9495000 
1 1 1   20   18   20 o   23.020   0.8813   23.340   1.2140   22.690   1.2780 0.6465000 1.763000 
1 1 1   20   18   21 o   83.800   0.4774   83.850   0.6724   83.750   0.6779 0.9149000E-01 0.9548000 
1 1 1   20   18   22 o   26.340   0.7984   26.230   1.1120   26.440   1.1460 -0.2083000 1.597000 
1 1 1   20   18   23 o   58.710   0.4719   58.280   0.6544   59.150   0.6800 -0.8696000 0.9438000 
1 1 1   20   18   24 f   25.960   0.8021   26.040   1.0980   25.870   1.1700 0.1765000 1.604000 
1 1 1   20   18   25 o   51.010   0.5338   49.490   0.7029   52.530   0.8035 -3.037000 1.068000 
1 1 1   20   18   26 f   36.260   0.8302   37.470   1.1330   35.050   1.2130 2.419000 1.660000 
1 1 1   20   18   27 o   21.020   0.9910   22.550   1.2650   19.480   1.5260 3.075000 1.982000 
1 1 1   20   18   28 o   10.810   1.7440   13.570   2.1870   8.0410   2.7180 5.529000 3.489000 
1 1 1   20   18   29 o   40.500   0.5445   40.310   0.8113   40.690   0.7264 -0.3869000 1.089000 
1 1 1   20   18   30 o   11.160   1.7470   10.760   2.6390   11.560   2.2910 -0.8056000 3.495000 
1 1 1   20   18   31 o   73.260   0.4782   73.580   0.6779   72.950   0.6748 0.6311000 0.9565000 
1 1 1   20   18   32 f   40.580   0.5572   40.270   0.7998   40.890   0.7761 -0.6200000 1.114000 
1 1 1   20   18   33 o   7.0090   1.9790   7.8520   2.9250   6.1650   2.6660 1.687000 3.958000 
1 1 1   20   18   34 o   44.550   0.6469   44.890   0.9228   44.200   0.9067 0.6854000 1.294000 
1 1 1   20   18   35 o   32.260   0.7290   32.750   1.0030   31.770   1.0580 0.9826000 1.458000 
1 1 1   20   18   36 o   17.400   1.2880   18.090   1.7410   16.710   1.8970 1.381000 2.575000 
1 1 1   20   18   37 o   48.100   0.5435   48.020   0.7659   48.170   0.7713 -0.1403000 1.087000 
1 1 1   20   18   38 o   24.510   0.9410   25.010   1.2940   24.010   1.3660 0.9981000 1.882000 
1 1 1   20   18   39 o   37.990   0.6522   38.120   0.8973   37.850   0.9468 0.2632000 1.304000 
1 1 1   20   18   40 o   49.920   0.5533   49.570   0.7768   50.270   0.7881 -0.7022000 1.107000 
1 1 1   20   18   41 o   32.320   0.8275   32.430   1.2550   32.220   1.0790 0.2081000 1.655000 
1 1 1   20   18   42 o   8.8100   2.2630   9.8620   3.2530   7.7580   3.1480 2.103000 4.527000 
1 1 1   20   18   43 o   33.280   0.8231   33.410   1.1570   33.160   1.1710 0.2489000 1.646000 
1 1 1   20   18   44 o   32.290   0.7379   31.590   1.0560   32.980   1.0310 -1.394000 1.476000 
1 1 1   20   18   45 o   38.590   0.7107   39.890   1.0670   37.280   0.9396 2.609000 1.421000 
1 1 1   20   18   46 o   29.690   0.7858   30.360   1.1010   29.020   1.1210 1.341000 1.572000 
1 1 1   20   18   47 f   20.350   1.0840   20.290   1.5410   20.410   1.5260 -0.1197000 2.169000 
1 1 1   20   18   48 o   16.010   1.4210   14.730   2.1900   17.300   1.8130 -2.577000 2.843000 
1 1 1   20   18   49 f   12.620   1.7450   13.090   2.3810   12.160   2.5530 0.9355000 3.491000 
1 1 1   20   18   50 o   11.190   1.8420   9.9980   2.7830   12.380   2.4130 -2.385000 3.683000 
1 1 1   20   18   51 o   25.830   1.0050   26.530   1.5240   25.120   1.3100 1.411000 2.010000 
1 1 1   20   18   52 o   26.080   0.8879   24.700   1.3230   27.460   1.1850 -2.757000 1.776000 
1 1 1   20   18   53 o   9.3710   1.9530   9.0730   2.8250   9.6690   2.6960 -0.5964000 3.905000 
1 1 1   20   18   54 o   10.400   1.8100   13.290   2.3260   7.5170   2.7750 5.772000 3.621000 
1 1 1   20   18   55 o   7.9780   1.8710   6.0290   2.5750   9.9270   2.7170 -3.898000 3.743000 
1 1 1   20   18   56 o   14.900   1.3140   14.770   1.8820   15.040   1.8340 -0.2698000 2.628000 
1 1 1   20   18   57 o   4.8070   1.5680   4.3720   2.0840   5.2420   2.3450 -0.8698000 3.137000 
1 1 1   20   18   58 o   8.3850   2.3370   8.5510   3.0790   8.2190   3.5170 0.3322000 4.674000 
1 1 1   20   19    0 o  197.500   1.2850  197.500   1.2850  197.500   1.2850 0.000000 0.000000 
1 1 1   20   19    1 o  169.700   0.7945  169.000   1.1190  170.400   1.1280 -1.436000 1.589000 
1 1 1   20   19    2 o   19.820   1.1550   18.300   1.6490   21.330   1.6170 -3.025000 2.309000 
1 1 1   20   19    3 o   52.090   0.6235   51.760   0.8408   52.420   0.9209 -0.6516000 1.247000 
1 1 1   20   19    4 o   84.230   0.5140   84.270   0.7257   84.200   0.7282 0.6634000E-01 1.028000 
1 1 1   20   19    5 o  103.300   0.5936  104.000   0.7866  102.600   0.8893 1.351000 1.187000 
1 1 1   20   19    6 o   94.500   0.6642   95.160   0.7536   93.850   1.0940 1.305000 1.328000 
1 1 1   20   19    7 o   98.070   0.5827   97.650   0.7584   98.480   0.8849 -0.8285000 1.165000 
1 1 1   20   19    8 o  152.600   0.6883  152.400   0.9167  152.900   1.0270 -0.4523000 1.377000 
1 1 1   20   19    9 o   45.050   0.5733   45.200   0.7456   44.890   0.8710 0.3116000 1.147000 
1 1 1   20   19   10 o   35.600   0.6780   36.030   0.8717   35.160   1.0390 0.8706000 1.356000 
1 1 1   20   19   11 o   71.640   0.4813   71.310   0.6328   71.960   0.7254 -0.6459000 0.9626000 
1 1 1   20   19   12 o   25.970   0.9451   24.720   1.4040   27.220   1.2650 -2.503000 1.890000 
1 1 1   20   19   13 o  139.500   0.6712  139.800   0.9528  139.200   0.9456 0.5391000 1.342000 
1 1 1   20   19   14 o   60.380   0.5456   59.750   0.8314   61.010   0.7068 -1.261000 1.091000 
1 1 1   20   19   15 o   81.980   0.4886   81.830   0.6875   82.130   0.6946 -0.2953000 0.9773000 
1 1 1   20   19   16 o   26.800   0.8434   27.050   1.1740   26.550   1.2110 0.4968000 1.687000 
1 1 1   20   19   17 o   94.730   0.5157   95.230   0.7303   94.240   0.7284 0.9875000 1.031000 
1 1 1   20   19   18 o  100.200   0.5274  100.500   0.7472   99.900   0.7444 0.6263000 1.055000 
1 1 1   20   19   19 o   50.680   0.5006   51.360   0.6977   50.000   0.7180 1.356000 1.001000 
1 1 1   20   19   20 o   27.990   0.7822   28.950   1.0580   27.030   1.1520 1.922000 1.564000 
1 1 1   20   19   21 o   61.240   0.4743   61.310   0.6755   61.170   0.6659 0.1409000 0.9485000 
1 1 1   20   19   22 o   24.740   0.8715   25.110   1.2100   24.360   1.2540 0.7559000 1.743000 
1 1 1   20   19   23 o   66.820   0.4386   67.210   0.6558   66.430   0.5825 0.7848000 0.8771000 
1 1 1   20   19   24 o   9.6290   1.8020   12.490   2.4260   6.7670   2.6660 5.724000 3.604000 
1 1 1   20   19   25 o   96.550   0.5168   96.640   0.7306   96.470   0.7310 0.1622000 1.034000 
1 1 1   20   19   26 o   37.080   0.5778   37.850   0.8555   36.320   0.7769 1.534000 1.156000 
1 1 1   20   19   27 o   19.400   1.0400   19.330   1.4650   19.480   1.4760 -0.1488000 2.079000 
1 1 1   20   19   28 f   22.170   0.9335   21.380   1.3630   22.960   1.2760 -1.572000 1.867000 
1 1 1   20   19   29 o   31.500   0.6876   31.060   0.9918   31.940   0.9525 -0.8868000 1.375000 
1 1 1   20   19   30 o   23.300   1.0820   23.330   1.5140   23.260   1.5450 0.6447000E-01 2.163000 
1 1 1   20   19   31 o   61.220   0.4806   61.200   0.6816   61.240   0.6776 -0.3256000E-01 0.9611000 
1 1 1   20   19   32 o   16.040   1.5470   14.420   2.5640   17.670   1.7330 -3.249000 3.094000 
1 1 1   20   19   33 o   54.580   0.5063   54.490   0.7108   54.680   0.7211 -0.1806000 1.013000 
1 1 1   20   19   34 o   20.070   1.1580   19.740   1.7050   20.400   1.5670 -0.6588000 2.316000 
1 1 1   20   19   35 o   66.940   0.4901   67.330   0.6912   66.560   0.6951 0.7657000 0.9803000 
1 1 1   20   19   36 o   25.980   0.9100   26.550   1.2610   25.410   1.3120 1.147000 1.820000 
1 1 1   20   19   37 o   28.170   0.8591   28.600   1.2170   27.740   1.2130 0.8629000 1.718000 
1 1 1   20   19   38 o   29.430   0.8874   28.270   1.3880   30.590   1.1060 -2.317000 1.775000 
1 1 1   20   19   39 o   54.030   0.5362   54.290   0.7552   53.770   0.7614 0.5170000 1.072000 
1 1 1   20   19   40 o   56.240   0.5346   55.170   0.7595   57.300   0.7525 -2.124000 1.069000 
1 1 1   20   19   41 o   25.560   0.9540   24.690   1.3790   26.440   1.3190 -1.754000 1.908000 
1 1 1   20   19   42 o   39.400   0.7514   38.880   1.0670   39.920   1.0580 -1.046000 1.503000 
1 1 1   20   19   43 f   18.030   1.3000   16.930   1.9600   19.120   1.7080 -2.184000 2.600000 
1 1 1   20   19   44 o   10.390   2.0640   10.410   2.9070   10.370   2.9290 0.3960000E-01 4.127000 
1 1 1   20   19   45 o   9.3130   2.1310   8.9230   3.0360   9.7020   2.9920 -0.7792000 4.262000 
1 1 1   20   19   46 o   30.520   0.7714   30.190   1.1210   30.850   1.0610 -0.6611000 1.543000 
1 1 1   20   19   47 o   23.030   0.9588   22.680   1.3630   23.370   1.3490 -0.6840000 1.918000 
1 1 1   20   19   48 o   14.770   1.7860   12.970   2.8080   16.560   2.2060 -3.594000 3.571000 
1 1 1   20   19   49 o   20.680   1.0880   18.420   1.6730   22.940   1.3910 -4.515000 2.176000 
1 1 1   20   19   50 o   23.310   1.0180   22.810   1.6080   23.810   1.2500 -0.9915000 2.036000 
1 1 1   20   19   51 o   6.5590   1.9790   8.0740   3.1780   5.0440   2.3600 3.030000 3.959000 
1 1 1   20   19   52 o   27.830   0.8478   27.240   1.2120   28.420   1.1850 -1.178000 1.696000 
1 1 1   20   19   53 o   6.4680   1.8990   7.5290   2.8920   5.4070   2.4600 2.122000 3.797000 
1 1 1   20   19   54 o   17.030   1.2100   18.100   1.5130   15.960   1.8890 2.140000 2.421000 
1 1 1   20   19   55 o   8.2280   1.8660   6.1690   2.6180   10.290   2.6610 -4.118000 3.733000 
1 1 1   20   19   56 o   7.0440   1.8990   6.9850   2.6820   7.1030   2.6900 -0.1181000 3.798000 
1 1 1   20   19   57 o   5.7690   1.7280   5.0160   2.2840   6.5210   2.5930 -1.505000 3.455000 
1 1 1   20   20    1 o   62.410   1.0490   62.410   1.0490   62.410   1.0490 0.000000 0.000000 
1 1 1   20   20    2 o   85.880   0.7569   85.880   0.7569   85.880   0.7569 0.000000 0.000000 
1 1 1   20   20    3 o  215.900   1.4000  215.900   1.4000  215.900   1.4000 0.000000 0.000000 
1 1 1   20   20    4 o   13.490   2.8140   13.490   2.8140   13.490   2.8140 0.000000 0.000000 
1 1 1   20   20    5 o   44.510   0.8988   44.510   0.8988   44.510   0.8988 0.000000 0.000000 
1 1 1   20   20    6 f  139.800   0.9633  139.800   0.9633  139.800   0.9633 0.000000 0.000000 
1 1 1   20   20    7 o   6.7500   3.0050   6.7500   3.0050   6.7500   3.0050 0.000000 0.000000 
1 1 1   20   20    9 o  113.200   0.9452  113.200   0.9452  113.200   0.9452 0.000000 0.000000 
1 1 1   20   20   10 o  158.400   1.0570  158.400   1.0570  158.400   1.0570 0.000000 0.000000 
1 1 1   20   20   11 o   21.070   1.6690   21.070   1.6690   21.070   1.6690 0.000000 0.000000 
1 1 1   20   20   12 o   49.540   0.9510   49.540   0.9510   49.540   0.9510 0.000000 0.000000 
1 1 1   20   20   13 o   41.590   0.8538   41.590   0.8538   41.590   0.8538 0.000000 0.000000 
1 1 1   20   20   14 o   72.980   0.6919   72.980   0.6919   72.980   0.6919 0.000000 0.000000 
1 1 1   20   20   15 o   37.900   1.1160   37.900   1.1160   37.900   1.1160 0.000000 0.000000 
1 1 1   20   20   16 o   48.120   0.7786   48.120   0.7786   48.120   0.7786 0.000000 0.000000 
1 1 1   20   20   17 o  183.400   1.3860  183.400   1.3860  183.400   1.3860 0.000000 0.000000 
1 1 1   20   20   18 o   56.200   0.6311   56.200   0.6311   56.200   0.6311 0.000000 0.000000 
1 1 1   20   20   19 f  109.700   0.7079  109.700   0.7079  109.700   0.7079 0.000000 0.000000 
1 1 1   20   20   20 o   19.020   1.4500   19.020   1.4500   19.020   1.4500 0.000000 0.000000 
1 1 1   20   20   21 o  172.700   1.0140  172.700   1.0140  172.700   1.0140 0.000000 0.000000 
1 1 1   20   20   22 o   61.460   0.6817   61.460   0.6817   61.460   0.6817 0.000000 0.000000 
1 1 1   20   20   23 o  111.900   0.8012  111.900   0.8012  111.900   0.8012 0.000000 0.000000 
1 1 1   20   20   24 o   27.270   1.3060   27.270   1.3060   27.270   1.3060 0.000000 0.000000 
1 1 1   20   20   25 o  142.200   0.9584  142.200   0.9584  142.200   0.9584 0.000000 0.000000 
1 1 1   20   20   26 o   16.430   1.9090   16.430   1.9090   16.430   1.9090 0.000000 0.000000 
1 1 1   20   20   27 o   12.880   2.4300   12.880   2.4300   12.880   2.4300 0.000000 0.000000 
1 1 1   20   20   28 o   28.380   1.1170   28.380   1.1170   28.380   1.1170 0.000000 0.000000 
1 1 1   20   20   30 o   9.2510   3.1550   9.2510   3.1550   9.2510   3.1550 0.000000 0.000000 
1 1 1   20   20   31 f   28.830   1.1460   28.830   1.1460   28.830   1.1460 0.000000 0.000000 
1 1 1   20   20   32 o   4.8800   2.3120   4.8800   2.3120   4.8800   2.3120 0.000000 0.000000 
1 1 1   20   20   33 o   65.020   0.7044   65.020   0.7044   65.020   0.7044 0.000000 0.000000 
1 1 1   20   20   34 o   28.820   1.1280   28.820   1.1280   28.820   1.1280 0.000000 0.000000 
1 1 1   20   20   35 o   21.800   1.5180   21.800   1.5180   21.800   1.5180 0.000000 0.000000 
1 1 1   20   20   36 o   10.260   2.9780   10.260   2.9780   10.260   2.9780 0.000000 0.000000 
1 1 1   20   20   37 f   52.540   0.7682   52.540   0.7682   52.540   0.7682 0.000000 0.000000 
1 1 1   20   20   38 o   18.190   1.8910   18.190   1.8910   18.190   1.8910 0.000000 0.000000 
1 1 1   20   20   39 o   32.340   1.0940   32.340   1.0940   32.340   1.0940 0.000000 0.000000 
1 1 1   20   20   40 o   28.930   1.4080   28.930   1.4080   28.930   1.4080 0.000000 0.000000 
1 1 1   20   20   41 o   70.690   0.8451   70.690   0.8451   70.690   0.8451 0.000000 0.000000 
1 1 1   20   20   42 o   27.490   1.4790   27.490   1.4790   27.490   1.4790 0.000000 0.000000 
1 1 1   20   20   43 o   25.200   1.3670   25.200   1.3670   25.200   1.3670 0.000000 0.000000 
1 1 1   20   20   44 o   46.460   0.8072   46.460   0.8072   46.460   0.8072 0.000000 0.000000 
1 1 1   20   20   45 o   39.510   0.9072   39.510   0.9072   39.510   0.9072 0.000000 0.000000 
1 1 1   20   20   46 o   4.9450   2.3380   4.9450   2.3380   4.9450   2.3380 0.000000 0.000000 
1 1 1   20   20   47 o   29.660   1.0970   29.660   1.0970   29.660   1.0970 0.000000 0.000000 
1 1 1   20   20   48 o   11.580   3.0640   11.580   3.0640   11.580   3.0640 0.000000 0.000000 
1 1 1   20   20   49 o   18.700   1.6490   18.700   1.6490   18.700   1.6490 0.000000 0.000000 
1 1 1   20   20   50 o   18.020   1.7290   18.020   1.7290   18.020   1.7290 0.000000 0.000000 
1 1 1   20   20   51 o   30.880   1.0430   30.880   1.0430   30.880   1.0430 0.000000 0.000000 
1 1 1   20   20   52 o   32.760   1.0710   32.760   1.0710   32.760   1.0710 0.000000 0.000000 
1 1 1   20   20   53 o   6.7350   2.8560   6.7350   2.8560   6.7350   2.8560 0.000000 0.000000 
1 1 1   20   20   54 o   6.3840   2.7050   6.3840   2.7050   6.3840   2.7050 0.000000 0.000000 
1 1 1   20   20   55 o   7.3450   2.7930   7.3450   2.7930   7.3450   2.7930 0.000000 0.000000 
1 1 1   20   20   56 o   6.3090   2.6110   6.3090   2.6110   6.3090   2.6110 0.000000 0.000000 
1 1 1   20   20   57 o   6.7900   2.6720   6.7900   2.6720   6.7900   2.6720 0.000000 0.000000 
1 1 1   21    0    0 o   33.340   1.0070   33.340   1.0070   33.340   1.0070 0.000000 0.000000 
1 1 1   21    0    1 f   30.470   0.7063   30.470   0.7063   30.470   0.7063 0.000000 0.000000 
1 1 1   21    0    2 o  166.300   1.0800  166.300   1.0800  166.300   1.0800 0.000000 0.000000 
1 1 1   21    0    3 o  225.600   1.4420  225.600   1.4420  225.600   1.4420 0.000000 0.000000 
1 1 1   21    0    4 o  106.600   0.7426  106.600   0.7426  106.600   0.7426 0.000000 0.000000 
1 1 1   21    0    5 o   42.490   0.6270   42.490   0.6270   42.490   0.6270 0.000000 0.000000 
1 1 1   21    0    6 o   59.890   0.5775   59.890   0.5775   59.890   0.5775 0.000000 0.000000 
1 1 1   21    0    7 o  114.700   0.7842  114.700   0.7842  114.700   0.7842 0.000000 0.000000 
1 1 1   21    0    8 o   66.130   0.5837   66.130   0.5837   66.130   0.5837 0.000000 0.000000 
1 1 1   21    0    9 o   12.530   1.8240   12.530   1.8240   12.530   1.8240 0.000000 0.000000 
1 1 1   21    0   10 o   79.060   0.7180   79.060   0.7180   79.060   0.7180 0.000000 0.000000 
1 1 1   21    0   11 o  159.900   1.0420  159.900   1.0420  159.900   1.0420 0.000000 0.000000 
1 1 1   21    0   12 o  296.900   1.8860  296.900   1.8860  296.900   1.8860 0.000000 0.000000 
1 1 1   21    0   13 o   73.530   0.6028   73.530   0.6028   73.530   0.6028 0.000000 0.000000 
1 1 1   21    0   14 o   35.830   0.7092   35.830   0.7092   35.830   0.7092 0.000000 0.000000 
1 1 1   21    0   15 o  174.400   1.1300  174.400   1.1300  174.400   1.1300 0.000000 0.000000 
1 1 1   21    0   16 o   26.040   0.9574   26.040   0.9574   26.040   0.9574 0.000000 0.000000 
1 1 1   21    0   17 o  194.900   1.2550  194.900   1.2550  194.900   1.2550 0.000000 0.000000 
1 1 1   21    0   18 o  253.000   1.6140  253.000   1.6140  253.000   1.6140 0.000000 0.000000 
1 1 1   21    0   19 o  141.700   0.9399  141.700   0.9399  141.700   0.9399 0.000000 0.000000 
1 1 1   21    0   20 o  119.600   0.8149  119.600   0.8149  119.600   0.8149 0.000000 0.000000 
1 1 1   21    0   21 o  142.700   0.9436  142.700   0.9436  142.700   0.9436 0.000000 0.000000 
1 1 1   21    0   22 o   19.260   1.3480   19.260   1.3480   19.260   1.3480 0.000000 0.000000 
1 1 1   21    0   23 o   41.840   0.7148   41.840   0.7148   41.840   0.7148 0.000000 0.000000 
1 1 1   21    0   24 o   8.2690   2.7180   8.2690   2.7180   8.2690   2.7180 0.000000 0.000000 
1 1 1   21    0   25 o   18.060   1.4400   18.060   1.4400   18.060   1.4400 0.000000 0.000000 
1 1 1   21    0   26 o   43.460   0.6890   43.460   0.6890   43.460   0.6890 0.000000 0.000000 
1 1 1   21    0   27 o  191.900   1.2380  191.900   1.2380  191.900   1.2380 0.000000 0.000000 
1 1 1   21    0   28 o   48.670   0.6419   48.670   0.6419   48.670   0.6419 0.000000 0.000000 
1 1 1   21    0   29 o  116.300   0.7985  116.300   0.7985  116.300   0.7985 0.000000 0.000000 
1 1 1   21    0   30 o   22.350   1.1880   22.350   1.1880   22.350   1.1880 0.000000 0.000000 
1 1 1   21    0   31 o   26.920   1.0200   26.920   1.0200   26.920   1.0200 0.000000 0.000000 
1 1 1   21    0   32 o   21.180   1.7180   21.180   1.7180   21.180   1.7180 0.000000 0.000000 
1 1 1   21    0   33 o   36.700   0.7806   36.700   0.7806   36.700   0.7806 0.000000 0.000000 
1 1 1   21    0   34 o   18.980   1.3810   18.980   1.3810   18.980   1.3810 0.000000 0.000000 
1 1 1   21    0   35 o   9.1290   2.7010   9.1290   2.7010   9.1290   2.7010 0.000000 0.000000 
1 1 1   21    0   36 o   8.5060   2.7450   8.5060   2.7450   8.5060   2.7450 0.000000 0.000000 
1 1 1   21    0   37 o   49.630   0.6728   49.630   0.6728   49.630   0.6728 0.000000 0.000000 
1 1 1   21    0   38 o   24.340   1.1300   24.340   1.1300   24.340   1.1300 0.000000 0.000000 
1 1 1   21    0   39 o   24.250   1.3450   24.250   1.3450   24.250   1.3450 0.000000 0.000000 
1 1 1   21    0   40 o   5.0180   2.3560   5.0180   2.3560   5.0180   2.3560 0.000000 0.000000 
1 1 1   21    0   41 o   66.090   0.6429   66.090   0.6429   66.090   0.6429 0.000000 0.000000 
1 1 1   21    0   42 o   19.880   1.2250   19.880   1.2250   19.880   1.2250 0.000000 0.000000 
1 1 1   21    0   43 o   8.1070   2.6390   8.1070   2.6390   8.1070   2.6390 0.000000 0.000000 
1 1 1   21    0   44 o   13.810   1.9050   13.810   1.9050   13.810   1.9050 0.000000 0.000000 
1 1 1   21    0   45 o   19.710   1.6430   19.710   1.6430   19.710   1.6430 0.000000 0.000000 
1 1 1   21    0   46 o   50.200   0.8419   50.200   0.8419   50.200   0.8419 0.000000 0.000000 
1 1 1   21    0   47 o   12.750   2.2430   12.750   2.2430   12.750   2.2430 0.000000 0.000000 
1 1 1   21    0   48 o   15.140   1.8090   15.140   1.8090   15.140   1.8090 0.000000 0.000000 
1 1 1   21    0   49 o   20.390   1.4540   20.390   1.4540   20.390   1.4540 0.000000 0.000000 
1 1 1   21    0   50 o   9.3670   2.5700   9.3670   2.5700   9.3670   2.5700 0.000000 0.000000 
1 1 1   21    0   51 o   25.400   0.9979   25.400   0.9979   25.400   0.9979 0.000000 0.000000 
1 1 1   21    0   52 o   10.660   2.4240   10.660   2.4240   10.660   2.4240 0.000000 0.000000 
1 1 1   21    0   53 f   13.770   1.8890   13.770   1.8890   13.770   1.8890 0.000000 0.000000 
1 1 1   21    0   54 o   18.700   1.9910   18.700   1.9910   18.700   1.9910 0.000000 0.000000 
1 1 1   21    0   55 o   10.440   2.9760   10.440   2.9760   10.440   2.9760 0.000000 0.000000 
1 1 1   21    0   56 o   23.190   0.9860   23.190   0.9860   23.190   0.9860 0.000000 0.000000 
1 1 1   21    0   57 o   5.1180   2.1550   5.1180   2.1550   5.1180   2.1550 0.000000 0.000000 
1 1 1   21    0   58 o   4.7010   2.0020   4.7010   2.0020   4.7010   2.0020 0.000000 0.000000 
1 1 1   21    0   59 o   15.720   2.1420   15.720   2.1420   15.720   2.1420 0.000000 0.000000 
1 1 1   21    0   60 o   10.040   3.1220   10.040   3.1220   10.040   3.1220 0.000000 0.000000 
1 1 1   21    0   61 o   18.710   2.7410   18.710   2.7410   18.710   2.7410 0.000000 0.000000 
1 1 1   21    1    0 o   8.8160   2.2740   8.8160   2.2740   8.8160   2.2740 0.000000 0.000000 
1 1 1   21    1    1 o  129.300   0.6082  129.800   0.8626  128.800   0.8575 1.039000 1.216000 
1 1 1   21    1    2 o   95.680   0.4839   95.830   0.6853   95.540   0.6835 0.2944000 0.9679000 
1 1 1   21    1    3 o   97.970   0.4935   97.700   0.6964   98.240   0.6993 -0.5433000 0.9869000 
1 1 1   21    1    4 f   37.440   0.4596   36.370   0.6355   38.500   0.6643 -2.129000 0.9193000 
1 1 1   21    1    5 o  137.900   0.6471  137.400   0.9114  138.500   0.9188 -1.094000 1.294000 
1 1 1   21    1    6 o  103.500   0.5128  103.000   0.7212  103.900   0.7292 -0.9449000 1.026000 
1 1 1   21    1    7 o   79.730   0.4373   79.970   0.6173   79.490   0.6195 0.4767000 0.8746000 
1 1 1   21    1    8 o   99.200   0.4989  100.200   0.7127   98.180   0.6983 2.038000 0.9978000 
1 1 1   21    1    9 o  143.800   0.6716  143.700   0.9492  143.800   0.9503 -0.1198000 1.343000 
1 1 1   21    1   10 o  117.200   0.5642  117.800   0.8009  116.700   0.7950 1.110000 1.128000 
1 1 1   21    1   11 o  113.600   0.5500  112.800   0.7723  114.400   0.7832 -1.586000 1.100000 
1 1 1   21    1   12 o  241.500   1.0900  241.300   1.5400  241.700   1.5430 -0.4029000 2.181000 
1 1 1   21    1   13 f  104.400   0.5165  104.000   0.7284  104.900   0.7326 -0.9279000 1.033000 
1 1 1   21    1   14 f   94.140   0.4805   94.270   0.6814   94.010   0.6777 0.2556000 0.9611000 
1 1 1   21    1   15 o   82.640   0.4512   81.500   0.6344   83.790   0.6418 -2.296000 0.9024000 
1 1 1   21    1   16 o   64.240   0.4226   64.670   0.5973   63.810   0.5980 0.8581000 0.8452000 
1 1 1   21    1   17 o  185.600   0.9149  185.800   1.2010  185.300   1.3810 0.5945000 1.830000 
1 1 1   21    1   18 o  260.600   1.1740  261.500   1.6650  259.800   1.6550 1.703000 2.348000 
1 1 1   21    1   19 o   71.350   0.4407   70.940   0.6265   71.750   0.6201 -0.8024000 0.8814000 
1 1 1   21    1   20 o   58.460   0.4361   58.360   0.6239   58.560   0.6094 -0.2022000 0.8721000 
1 1 1   21    1   21 o   45.410   0.4730   44.300   0.6791   46.520   0.6586 -2.227000 0.9461000 
1 1 1   21    1   22 o   17.670   1.0480   18.770   1.3830   16.570   1.5760 2.201000 2.097000 
1 1 1   21    1   23 o   94.060   0.4897   94.350   0.6959   93.760   0.6893 0.5981000 0.9795000 
1 1 1   21    1   24 o   35.690   0.5611   36.020   0.7687   35.350   0.8176 0.6649000 1.122000 
1 1 1   21    1   25 o   51.100   0.4533   51.090   0.6403   51.110   0.6417 -0.1604000E-01 0.9065000 
1 1 1   21    1   26 o   78.390   0.4476   78.070   0.6337   78.710   0.6323 -0.6384000 0.8952000 
1 1 1   21    1   27 o   17.380   1.0480   17.070   1.4870   17.690   1.4770 -0.6213000 2.096000 
1 1 1   21    1   28 o   64.880   0.4315   65.020   0.6108   64.740   0.6096 0.2753000 0.8630000 
1 1 1   21    1   29 o   93.800   0.4878   93.790   0.6889   93.820   0.6908 -0.3422000E-01 0.9756000 
1 1 1   21    1   30 o   9.6700   1.7920   8.7020   2.6340   10.640   2.4310 -1.936000 3.585000 
1 1 1   21    1   31 o   34.400   0.5766   34.070   0.8132   34.720   0.8177 -0.6465000 1.153000 
1 1 1   21    1   32 o   34.690   0.5772   34.510   0.8262   34.870   0.8062 -0.3574000 1.154000 
1 1 1   21    1   33 o   44.670   0.5263   46.030   0.6960   43.300   0.7897 2.731000 1.053000 
1 1 1   21    1   34 o   37.060   0.5610   37.210   0.7893   36.910   0.7974 0.2983000 1.122000 
1 1 1   21    1   35 o   22.590   0.8379   23.040   1.1480   22.140   1.2210 0.9024000 1.676000 
1 1 1   21    1   36 o   58.100   0.4829   58.470   0.6351   57.730   0.7275 0.7370000 0.9657000 
1 1 1   21    1   37 o   62.950   0.4502   63.090   0.6315   62.810   0.6419 0.2809000 0.9005000 
1 1 1   21    1   38 o   18.860   1.0230   17.940   1.5040   19.780   1.3880 -1.839000 2.047000 
1 1 1   21    1   39 o   68.190   0.4588   68.080   0.6483   68.300   0.6495 -0.2223000 0.9177000 
1 1 1   21    1   40 o   11.050   1.8630   9.6070   2.9360   12.490   2.2950 -2.879000 3.726000 
1 1 1   21    1   41 o   23.670   0.8111   23.870   1.1830   23.460   1.1100 0.4086000 1.622000 
1 1 1   21    1   42 f   13.370   1.4630   11.410   2.4360   15.340   1.6210 -3.929000 2.927000 
1 1 1   21    1   43 o   22.310   0.8860   21.990   1.2460   22.630   1.2600 -0.6464000 1.772000 
1 1 1   21    1   44 f   21.340   0.8972   21.250   1.2080   21.430   1.3270 -0.1795000 1.794000 
1 1 1   21    1   45 o   56.850   0.4865   56.370   0.6117   57.330   0.7566 -0.9647000 0.9730000 
1 1 1   21    1   46 o   25.680   0.7647   25.890   1.0310   25.460   1.1300 0.4368000 1.529000 
1 1 1   21    1   47 o   19.850   1.0300   19.130   1.5140   20.570   1.3960 -1.438000 2.059000 
1 1 1   21    1   48 o   8.2760   1.9460   8.7790   2.7540   7.7720   2.7500 1.008000 3.892000 
1 1 1   21    1   49 o   22.810   0.9255   22.710   1.2920   22.900   1.3260 -0.1841000 1.851000 
1 1 1   21    1   50 o   4.8940   1.5790   4.7900   2.2050   4.9990   2.2600 -0.2090000 3.157000 
1 1 1   21    1   51 o   25.730   0.6988   25.310   0.9998   26.140   0.9765 -0.8363000 1.398000 
1 1 1   21    1   52 o   16.760   1.2690   16.200   2.1650   17.320   1.3240 -1.121000 2.538000 
1 1 1   21    1   53 o   20.300   1.0510   19.790   1.7670   20.810   1.1370 -1.018000 2.101000 
1 1 1   21    1   54 f   18.800   1.4080   15.910   2.3600   21.690   1.5350 -5.780000 2.815000 
1 1 1   21    1   55 o   8.1620   1.8000   7.2680   2.4890   9.0560   2.6000 -1.788000 3.599000 
1 1 1   21    1   56 f   5.8430   1.6870   6.4320   2.3680   5.2540   2.4050 1.178000 3.374000 
1 1 1   21    1   57 f   4.4840   1.4290   4.8500   2.1050   4.1180   1.9330 0.7327000 2.858000 
1 1 1   21    1   58 o   3.5570   1.2030   3.1660   1.5470   3.9490   1.8430 -0.7826000 2.406000 
1 1 1   21    1   59 o   13.590   2.4170  ?   ?    13.590   2.4170      ?      ? 
1 1 1   21    1   60 o   8.4500   2.0250   11.030   3.0460   5.8690   2.6690 5.161000 4.050000 
1 1 1   21    1   61 o   24.830   1.3500   27.360   1.2610   22.290   2.3880 5.072000 2.701000 
1 1 1   21    2    0 o   60.980   0.5665   60.980   0.5665   60.980   0.5665 0.000000 0.000000 
1 1 1   21    2    1 o  255.500   1.1510  255.200   1.6260  255.800   1.6300 -0.5714000 2.302000 
1 1 1   21    2    2 o  134.800   0.6325  134.900   0.8965  134.700   0.8925 0.2238000 1.265000 
1 1 1   21    2    3 o  145.000   0.6757  146.300   0.9629  143.800   0.9482 2.486000 1.351000 
1 1 1   21    2    4 o  111.000   0.5417  110.200   0.7614  111.800   0.7708 -1.534000 1.083000 
1 1 1   21    2    5 o  253.700   1.1440  253.000   1.6130  254.400   1.6230 -1.481000 2.288000 
1 1 1   21    2    6 o  134.000   0.6304  134.100   0.8910  133.900   0.8921 0.2624000 1.261000 
1 1 1   21    2    7 o   19.680   0.7949   20.270   1.0730   19.090   1.1730 1.181000 1.590000 
1 1 1   21    2    8 o   73.160   0.4278   74.010   0.6066   72.310   0.6034 1.691000 0.8556000 
1 1 1   21    2    9 o  223.000   1.0100  223.600   1.4320  222.300   1.4240 1.259000 2.019000 
1 1 1   21    2   10 o   99.750   0.4998  100.200   0.7078   99.290   0.7057 0.9327000 0.9995000 
1 1 1   21    2   11 o  130.600   0.6157  129.000   0.8607  132.100   0.8806 -3.125000 1.231000 
1 1 1   21    2   12 o  138.500   0.6480  138.200   0.9159  138.900   0.9168 -0.6921000 1.296000 
1 1 1   21    2   13 o   75.160   0.4290   75.770   0.6060   74.540   0.6074 1.229000 0.8581000 
1 1 1   21    2   14 o  156.000   0.7215  155.800   1.0190  156.200   1.0220 -0.4198000 1.443000 
1 1 1   21    2   15 o  184.500   0.8427  185.800   1.2000  183.100   1.1840 2.758000 1.685000 
1 1 1   21    2   16 f   63.850   0.4583   63.620   0.5986   64.080   0.6942 -0.4564000 0.9167000 
1 1 1   21    2   17 o   64.490   0.4374   64.880   0.6169   64.100   0.6201 0.7806000 0.8747000 
1 1 1   21    2   18 o  257.200   1.1590  255.900   1.6310  258.500   1.6480 -2.612000 2.319000 
1 1 1   21    2   19 o   91.340   0.4828   92.190   0.6874   90.480   0.6781 1.719000 0.9656000 
1 1 1   21    2   20 o   44.550   0.4783   44.560   0.6850   44.550   0.6678 0.1262000E-01 0.9566000 
1 1 1   21    2   21 o  125.400   0.6465  126.700   0.9856  124.100   0.8371 2.618000 1.293000 
1 1 1   21    2   22 o   24.650   0.7621   25.210   1.0720   24.080   1.0840 1.123000 1.524000 
1 1 1   21    2   23 o   52.030   0.4519   52.090   0.6471   51.970   0.6310 0.1203000 0.9038000 
1 1 1   21    2   24 o   77.390   0.4854   78.390   0.7325   76.380   0.6371 2.009000 0.9708000 
1 1 1   21    2   25 o   60.730   0.4340   60.120   0.6151   61.340   0.6124 -1.219000 0.8680000 
1 1 1   21    2   26 o   40.070   0.5150   39.560   0.7358   40.570   0.7207 -1.006000 1.030000 
1 1 1   21    2   27 o   7.9210   1.8630   8.8500   2.6380   6.9920   2.6300 1.859000 3.726000 
1 1 1   21    2   28 o   5.0010   1.6070   5.2460   2.3350   4.7560   2.2100 0.4899000 3.215000 
1 1 1   21    2   29 o  123.600   0.5924  124.100   0.8406  123.000   0.8350 1.115000 1.185000 
1 1 1   21    2   30 o   14.980   1.2300   14.950   1.7340   15.010   1.7450 -0.6486000E-01 2.460000 
1 1 1   21    2   31 o   24.210   0.7708   24.460   1.0730   23.970   1.1070 0.4934000 1.542000 
1 1 1   21    2   32 o   4.4070   2.1950  ?   ?    4.4070   2.1950      ?      ? 
1 1 1   21    2   33 o  109.600   0.5890  109.600   0.7719  109.500   0.8899 0.1386000 1.178000 
1 1 1   21    2   34 o   57.290   0.4521   57.690   0.6366   56.900   0.6422 0.7858000 0.9042000 
1 1 1   21    2   35 o   35.120   0.5651   35.520   0.7804   34.720   0.8176 0.8002000 1.130000 
1 1 1   21    2   36 o   36.570   0.5559   37.120   0.7657   36.030   0.8062 1.085000 1.112000 
1 1 1   21    2   37 o   11.910   1.6040   10.330   2.5070   13.480   2.0010 -3.144000 3.208000 
1 1 1   21    2   38 o   21.550   0.8608   20.640   1.3130   22.460   1.1130 -1.817000 1.722000 
1 1 1   21    2   39 o   49.400   0.4676   49.440   0.6840   49.360   0.6377 0.7486000E-01 0.9352000 
1 1 1   21    2   40 o   46.370   0.4757   47.720   0.6900   45.020   0.6550 2.701000 0.9514000 
1 1 1   21    2   41 f   46.410   0.5040   46.550   0.7089   46.270   0.7165 0.2785000 1.008000 
1 1 1   21    2   42 o   21.170   0.9368   21.450   1.2910   20.880   1.3580 0.5733000 1.874000 
1 1 1   21    2   43 o   10.240   1.8120   12.120   2.3100   8.3710   2.7940 3.745000 3.625000 
1 1 1   21    2   44 o   40.980   0.5521   40.050   0.7926   41.920   0.7686 -1.871000 1.104000 
1 1 1   21    2   45 o   68.140   0.4656   68.020   0.6624   68.260   0.6545 -0.2456000 0.9312000 
1 1 1   21    2   46 o   18.060   1.0630   17.720   1.4730   18.400   1.5330 -0.6823000 2.126000 
1 1 1   21    2   47 o   13.590   1.4990   12.780   2.2360   14.400   1.9980 -1.619000 2.999000 
1 1 1   21    2   48 o   23.920   0.7650   24.120   1.0090   23.710   1.1500 0.4075000 1.530000 
1 1 1   21    2   49 o   26.990   1.1630  ?   ?    26.990   1.1630      ?      ? 
1 1 1   21    2   50 o   13.390   1.5270   13.870   2.3310   12.920   1.9720 0.9528000 3.053000 
1 1 1   21    2   51 o   21.340   1.0940   21.620   1.8180   21.070   1.2160 0.5463000 2.187000 
1 1 1   21    2   52 o   9.0590   2.1210   10.210   3.1420   7.9110   2.8490 2.297000 4.241000 
1 1 1   21    2   53 o   18.630   0.9956   19.360   1.5080   17.910   1.3000 1.447000 1.991000 
1 1 1   21    2   54 o   13.140   1.4160   10.190   2.3230   16.090   1.6220 -5.896000 2.833000 
1 1 1   21    2   55 o   10.520   1.6480   9.6550   2.3310   11.380   2.3310 -1.728000 3.296000 
1 1 1   21    2   56 o   4.3660   1.4240   3.4030   1.6740   5.3290   2.3050 -1.927000 2.849000 
1 1 1   21    2   57 o   5.5330   1.6540   4.5910   2.0440   6.4750   2.6010 -1.885000 3.309000 
1 1 1   21    2   58 o   4.2830   1.4000   3.5230   1.6650   5.0430   2.2520 -1.520000 2.800000 
1 1 1   21    2   59 o   8.2570   1.9380  ?   ?    8.2570   1.9380      ?      ? 
1 1 1   21    2   60 o   8.9650   2.3680   8.6770   3.0920   9.2520   3.5870 -0.5754000 4.736000 
1 1 1   21    3    0 o  106.500   0.7342  106.500   0.7342  106.500   0.7342 0.000000 0.000000 
1 1 1   21    3    1 o   71.280   0.4166   71.340   0.5914   71.230   0.5871 0.1081000 0.8333000 
1 1 1   21    3    2 o   84.740   0.4449   84.160   0.6265   85.330   0.6319 -1.169000 0.8899000 
1 1 1   21    3    3 o   55.860   0.4069   56.160   0.5737   55.570   0.5770 0.5914000 0.8137000 
1 1 1   21    3    4 o   83.860   0.4497   83.740   0.6356   83.990   0.6365 -0.2536000 0.8995000 
1 1 1   21    3    5 o   86.050   0.4564   86.150   0.6466   85.950   0.6443 0.2036000 0.9128000 
1 1 1   21    3    6 o  181.500   0.8301  180.800   1.1690  182.200   1.1790 -1.411000 1.660000 
1 1 1   21    3    7 o  177.800   0.8145  178.100   1.1540  177.600   1.1500 0.5154000 1.629000 
1 1 1   21    3    8 o   81.150   0.4474   81.170   0.6348   81.120   0.6308 0.4571000E-01 0.8949000 
1 1 1   21    3    9 o  184.400   0.8423  185.100   1.1960  183.600   1.1860 1.491000 1.685000 
1 1 1   21    3   10 o  122.400   0.5829  122.400   0.8229  122.400   0.8256 -0.6697000E-01 1.166000 
1 1 1   21    3   11 o   87.620   0.4615   87.700   0.6539   87.530   0.6514 0.1699000 0.9230000 
1 1 1   21    3   12 o   65.490   0.4136   65.040   0.5886   65.940   0.5812 -0.9005000 0.8272000 
1 1 1   21    3   13 o  104.200   0.5168  103.600   0.7291  104.800   0.7327 -1.264000 1.034000 
1 1 1   21    3   14 o  166.000   0.8250  166.200   1.2480  165.800   1.0790 0.4215000 1.650000 
1 1 1   21    3   15 o   99.440   0.5019  100.100   0.7139   98.760   0.7055 1.360000 1.004000 
1 1 1   21    3   16 o   36.620   0.5229   36.010   0.7324   37.240   0.7464 -1.234000 1.046000 
1 1 1   21    3   17 o   19.880   0.9339   19.340   1.3540   20.420   1.2870 -1.073000 1.868000 
1 1 1   21    3   18 o  205.300   0.9328  205.400   1.3210  205.200   1.3180 0.2807000 1.866000 
1 1 1   21    3   19 o   91.490   0.4834   91.990   0.6823   91.000   0.6848 0.9825000 0.9667000 
1 1 1   21    3   20 o   88.930   0.5090   88.770   0.7635   89.080   0.6735 -0.3060000 1.018000 
1 1 1   21    3   21 o   53.840   0.4410   53.790   0.6268   53.890   0.6205 -0.1020000 0.8820000 
1 1 1   21    3   22 o   34.440   0.5692   33.950   0.8053   34.930   0.8045 -0.9838000 1.138000 
1 1 1   21    3   23 f  113.000   0.5536  113.400   0.7873  112.600   0.7784 0.7935000 1.107000 
1 1 1   21    3   24 o   46.490   0.5086   47.590   0.6572   45.390   0.7763 2.203000 1.017000 
1 1 1   21    3   25 o   18.660   1.0090   18.610   1.4120   18.710   1.4410 -0.9890000E-01 2.017000 
1 1 1   21    3   26 o   30.600   0.6272   30.040   0.9040   31.150   0.8697 -1.104000 1.254000 
1 1 1   21    3   27 o   81.860   0.4561   81.560   0.6454   82.170   0.6448 -0.6141000 0.9123000 
1 1 1   21    3   28 o   30.960   0.6250   30.140   0.8954   31.770   0.8723 -1.632000 1.250000 
1 1 1   21    3   29 o  134.700   0.6360  134.200   0.8968  135.100   0.9021 -0.9108000 1.272000 
1 1 1   21    3   30 o   38.500   0.5253   38.580   0.7410   38.410   0.7446 0.1705000 1.051000 
1 1 1   21    3   31 o   55.560   0.4422   55.030   0.6278   56.090   0.6230 -1.061000 0.8845000 
1 1 1   21    3   32 o   46.510   0.5207   46.830   0.6696   46.200   0.7975 0.6392000 1.041000 
1 1 1   21    3   33 f   36.720   0.5607   36.300   0.7872   37.140   0.7988 -0.8404000 1.121000 
1 1 1   21    3   34 o   57.710   0.4452   57.630   0.6245   57.790   0.6347 -0.1612000 0.8904000 
1 1 1   21    3   35 o   36.770   0.5574   37.000   0.7861   36.540   0.7905 0.4600000 1.115000 
1 1 1   21    3   36 o   16.870   1.1350   17.220   1.5800   16.510   1.6290 0.7074000 2.269000 
1 1 1   21    3   37 o   37.800   0.5292   38.960   0.7574   36.640   0.7394 2.313000 1.058000 
1 1 1   21    3   38 o   45.110   0.5351   44.490   0.7072   45.720   0.8032 -1.221000 1.070000 
1 1 1   21    3   39 o   47.640   0.5241   48.330   0.6892   46.960   0.7898 1.374000 1.048000 
1 1 1   21    3   40 o   34.470   0.6131   35.470   0.8328   33.470   0.8999 2.001000 1.226000 
1 1 1   21    3   41 o   52.070   0.4772   52.360   0.6695   51.770   0.6800 0.5848000 0.9543000 
1 1 1   21    3   42 o   17.950   1.1080   17.900   1.5570   18.000   1.5780 -0.1036000 2.217000 
1 1 1   21    3   43 o   35.740   0.6077   35.650   0.8578   35.840   0.8611 -0.1864000 1.215000 
1 1 1   21    3   44 o   48.470   0.5011   48.910   0.6991   48.040   0.7181 0.8717000 1.002000 
1 1 1   21    3   45 o   30.180   0.8440   30.160   1.2380   30.210   1.1470 -0.4883000E-01 1.688000 
1 1 1   21    3   46 o   24.150   0.8379   23.890   1.1840   24.410   1.1860 -0.5220000 1.676000 
1 1 1   21    3   47 o   6.6040   1.9630   7.7790   3.0840   5.4300   2.4310 2.349000 3.927000 
1 1 1   21    3   48 o   5.0880   1.6730   5.1610   2.4050   5.0150   2.3240 0.1462000 3.345000 
1 1 1   21    3   49 o   8.8690   2.6970  ?   ?    8.8690   2.6970      ?      ? 
1 1 1   21    3   50 o   15.380   1.3530   15.120   2.1490   15.630   1.6430 -0.5131000 2.705000 
1 1 1   21    3   51 o   26.480   0.8097   25.490   1.3040   27.470   0.9598 -1.981000 1.619000 
1 1 1   21    3   52 o   19.140   1.1700   22.220   1.4500   16.070   1.8370 6.150000 2.341000 
1 1 1   21    3   53 o   16.690   1.0450   16.800   1.5420   16.580   1.4100 0.2217000 2.090000 
1 1 1   21    3   54 o   20.180   1.1170   20.010   1.9190   20.350   1.1430 -0.3355000 2.234000 
1 1 1   21    3   55 o   13.890   1.1660   13.940   1.6340   13.830   1.6630 0.1081000 2.332000 
1 1 1   21    3   56 o   6.5500   1.5960   4.3100   1.9940   8.7890   2.4920 -4.480000 3.191000 
1 1 1   21    3   57 o   6.2970   1.6520   5.0780   2.1590   7.5150   2.5010 -2.436000 3.304000 
1 1 1   21    3   58 o   6.0320   1.5880   5.9740   2.1290   6.0890   2.3570 -0.1152000 3.176000 
1 1 1   21    3   59 o   16.570   1.1960   17.640   1.8570   15.490   1.5060 2.158000 2.391000 
1 1 1   21    3   60 o   12.420   2.2700   12.820   2.7020   12.020   3.6480 0.8009000 4.540000 
1 1 1   21    4    0 f   83.790   0.6243   83.790   0.6243   83.790   0.6243 0.000000 0.000000 
1 1 1   21    4    1 o  132.300   0.6227  132.700   0.8835  132.000   0.8777 0.6978000 1.245000 
1 1 1   21    4    2 o  172.400   0.7895  171.900   1.1140  172.900   1.1190 -1.028000 1.579000 
1 1 1   21    4    3 o   91.470   0.4708   91.340   0.6621   91.600   0.6694 -0.2557000 0.9415000 
1 1 1   21    4    4 o  139.000   0.6513  139.000   0.9215  139.100   0.9207 -0.1248000 1.303000 
1 1 1   21    4    5 o  138.800   0.6514  139.000   0.9233  138.600   0.9190 0.4826000 1.303000 
1 1 1   21    4    6 o  263.800   1.1890  264.300   1.6840  263.300   1.6790 0.9495000 2.378000 
1 1 1   21    4    7 o   89.910   0.4697   89.740   0.6619   90.090   0.6666 -0.3435000 0.9393000 
1 1 1   21    4    8 o  172.900   0.8573  172.800   1.1220  173.000   1.2970 -0.2095000 1.715000 
1 1 1   21    4    9 o  148.500   0.6909  148.600   0.9779  148.400   0.9763 0.2216000 1.382000 
1 1 1   21    4   10 o  150.400   0.6978  150.700   0.9891  150.000   0.9846 0.7852000 1.396000 
1 1 1   21    4   11 f   31.690   0.5256   32.100   0.7707   31.280   0.7149 0.8234000 1.051000 
1 1 1   21    4   12 o   71.910   0.4568   71.600   0.6876   72.220   0.6017 -0.6209000 0.9137000 
1 1 1   21    4   13 o   59.320   0.4162   59.570   0.5893   59.080   0.5880 0.4908000 0.8325000 
1 1 1   21    4   14 o  235.400   1.1490  236.600   1.7440  234.200   1.4970 2.348000 2.298000 
1 1 1   21    4   15 o   27.090   0.6550   28.050   0.9070   26.120   0.9454 1.923000 1.310000 
1 1 1   21    4   16 o   72.370   0.4697   71.890   0.7011   72.850   0.6251 -0.9585000 0.9393000 
1 1 1   21    4   17 o   39.770   0.5166   39.460   0.7277   40.080   0.7334 -0.6196000 1.033000 
1 1 1   21    4   18 o  102.900   0.5189  103.200   0.7340  102.500   0.7336 0.7007000 1.038000 
1 1 1   21    4   19 o  115.300   0.5611  115.800   0.7948  114.800   0.7921 0.9074000 1.122000 
1 1 1   21    4   20 f  130.600   0.6189  131.100   0.8784  130.100   0.8721 1.025000 1.238000 
1 1 1   21    4   21 o   62.870   0.4354   62.520   0.6181   63.220   0.6133 -0.6925000 0.8708000 
1 1 1   21    4   22 o   52.950   0.4497   52.540   0.6482   53.370   0.6234 -0.8318000 0.8993000 
1 1 1   21    4   23 o   46.490   0.4730   46.070   0.6836   46.910   0.6539 -0.8442000 0.9460000 
1 1 1   21    4   24 o   47.370   0.4614   46.760   0.6619   47.970   0.6432 -1.214000 0.9229000 
1 1 1   21    4   25 o   64.260   0.4326   64.130   0.6068   64.390   0.6168 -0.2622000 0.8652000 
1 1 1   21    4   26 o   76.520   0.4459   77.810   0.6341   75.240   0.6270 2.572000 0.8918000 
1 1 1   21    4   27 o   42.690   0.4982   42.860   0.7053   42.520   0.7039 0.3483000 0.9965000 
1 1 1   21    4   28 f   49.310   0.4545   49.930   0.6425   48.690   0.6429 1.243000 0.9089000 
1 1 1   21    4   29 o   93.540   0.4907   92.970   0.6923   94.110   0.6957 -1.144000 0.9814000 
1 1 1   21    4   30 o   58.990   0.4402   59.150   0.6210   58.830   0.6241 0.3202000 0.8805000 
1 1 1   21    4   31 o   36.930   0.5543   37.460   0.7697   36.400   0.7978 1.058000 1.109000 
1 1 1   21    4   32 o   92.080   0.5612   92.050   0.7914   92.110   0.7960 -0.5497000E-01 1.122000 
1 1 1   21    4   33 o   36.930   0.5423   36.910   0.8017   36.950   0.7304 -0.4407000E-01 1.085000 
1 1 1   21    4   34 o   54.890   0.4367   54.650   0.6459   55.130   0.5879 -0.4835000 0.8734000 
1 1 1   21    4   35 o   31.220   0.6037   31.400   0.8828   31.040   0.8237 0.3576000 1.207000 
1 1 1   21    4   36 o   37.070   0.6545   36.090   0.8897   38.060   0.9600 -1.969000 1.309000 
1 1 1   21    4   37 o   20.200   0.9520   20.680   1.2890   19.710   1.4010 0.9719000 1.904000 
1 1 1   21    4   38 o   56.900   0.4995   57.710   0.6494   56.100   0.7591 1.605000 0.9990000 
1 1 1   21    4   39 o   67.690   0.4953   68.890   0.7404   66.480   0.6580 2.405000 0.9906000 
1 1 1   21    4   40 f   46.330   0.5415   47.660   0.7983   45.000   0.7318 2.664000 1.083000 
1 1 1   21    4   41 o   27.220   0.7451   26.700   1.0620   27.730   1.0450 -1.035000 1.490000 
1 1 1   21    4   42 o   24.200   0.8404   25.030   1.1330   23.360   1.2420 1.671000 1.681000 
1 1 1   21    4   43 o   39.540   0.5619   39.440   0.7844   39.630   0.8047 -0.1967000 1.124000 
1 1 1   21    4   44 o   58.950   0.5289   59.580   0.8256   58.310   0.6613 1.273000 1.058000 
1 1 1   21    4   45 o   38.940   0.7503   38.780   1.2700   39.100   0.7986 -0.3182000 1.501000 
1 1 1   21    4   46 o   18.290   1.3440   16.850   2.2730   19.730   1.4340 -2.885000 2.688000 
1 1 1   21    4   47 o   19.900   1.2050   18.040   2.0390   21.760   1.2860 -3.716000 2.410000 
1 1 1   21    4   48 o   37.380   0.6540   37.510   1.0200   37.250   0.8188 0.2552000 1.308000 
1 1 1   21    4   49 o   25.440   1.0230   25.250   1.7440   25.640   1.0710 -0.3834000 2.047000 
1 1 1   21    4   50 o   7.1350   1.9460   7.2640   2.8300   7.0060   2.6710 0.2579000 3.891000 
1 1 1   21    4   51 o   32.270   0.5755   32.670   0.7604   31.870   0.8641 0.7955000 1.151000 
1 1 1   21    4   52 o   21.140   1.1420   27.810   1.2010   14.470   1.9420 13.34000 2.283000 
1 1 1   21    4   53 o   17.350   1.0350   15.830   1.6470   18.870   1.2530 -3.046000 2.069000 
1 1 1   21    4   54 o   12.680   1.5120   6.6920   2.6640   18.670   1.4330 -11.98000 3.025000 
1 1 1   21    4   55 o   8.6710   1.7410   9.5460   2.3880   7.7960   2.5350 1.750000 3.483000 
1 1 1   21    4   56 o   4.5070   1.4390   5.3020   2.2430   3.7110   1.8040 1.591000 2.878000 
1 1 1   21    4   57 o   9.4160   1.7370   9.5530   2.1190   9.2790   2.7530 0.2741000 3.474000 
1 1 1   21    4   58 o   6.0570   1.5200   3.9520   1.8190   8.1620   2.4360 -4.210000 3.040000 
1 1 1   21    4   59 o   7.8860   1.9200   8.4250   2.9970   7.3460   2.4000 1.078000 3.840000 
1 1 1   21    4   60 o   6.8730   1.8940   6.7400   2.8380   7.0050   2.5090 -0.2649000 3.788000 
1 1 1   21    5    0 o   21.930   0.9838   21.930   0.9838   21.930   0.9838 0.000000 0.000000 
1 1 1   21    5    1 o  123.600   0.5862  122.800   0.8247  124.400   0.8333 -1.597000 1.172000 
1 1 1   21    5    2 o  133.900   0.6807  131.900   0.8771  135.800   1.0410 -3.898000 1.361000 
1 1 1   21    5    3 o  123.700   0.6364  124.200   0.8369  123.200   0.9589 0.9924000 1.273000 
1 1 1   21    5    4 o  146.900   0.6840  146.900   0.9676  146.900   0.9670 -0.5028000E-01 1.368000 
1 1 1   21    5    5 o   49.810   0.4230   49.060   0.5978   50.570   0.5985 -1.509000 0.8459000 
1 1 1   21    5    6 o  205.900   1.0080  203.100   1.5070  208.700   1.3400 -5.587000 2.017000 
1 1 1   21    5    7 o   80.470   0.4448   80.370   0.6285   80.570   0.6296 -0.2007000 0.8897000 
1 1 1   21    5    8 o  170.200   0.7823  169.400   1.1010  171.100   1.1120 -1.657000 1.565000 
1 1 1   21    5    9 o  157.600   0.7291  157.900   1.0330  157.200   1.0290 0.6682000 1.458000 
1 1 1   21    5   10 o  159.100   0.7346  158.100   1.0320  160.100   1.0460 -1.998000 1.469000 
1 1 1   21    5   11 o   72.540   0.4269   72.440   0.6046   72.650   0.6030 -0.2090000 0.8539000 
1 1 1   21    5   12 o   89.410   0.4688   88.630   0.6619   90.190   0.6640 -1.566000 0.9375000 
1 1 1   21    5   13 o   89.560   0.5065   90.110   0.7682   89.020   0.6604 1.092000 1.013000 
1 1 1   21    5   14 o  205.500   0.9339  205.100   1.3180  205.900   1.3240 -0.8037000 1.868000 
1 1 1   21    5   15 o   70.370   0.4294   70.450   0.6102   70.290   0.6042 0.1610000 0.8587000 
1 1 1   21    5   16 o  127.500   0.6075  126.900   0.8553  128.000   0.8631 -1.087000 1.215000 
1 1 1   21    5   17 o   69.490   0.4353   69.910   0.6123   69.080   0.6188 0.8233000 0.8705000 
1 1 1   21    5   18 o   10.080   1.7920   11.140   2.3510   9.0240   2.7050 2.117000 3.583000 
1 1 1   21    5   19 o   86.420   0.4709   86.270   0.6636   86.560   0.6683 -0.2899000 0.9418000 
1 1 1   21    5   20 o  150.100   0.6977  149.300   0.9820  150.800   0.9914 -1.447000 1.395000 
1 1 1   21    5   21 o   58.040   0.4707   57.610   0.6132   58.460   0.7143 -0.8548000 0.9414000 
1 1 1   21    5   22 o   35.280   0.6172   34.400   0.9634   36.160   0.7718 -1.752000 1.234000 
1 1 1   21    5   23 o  138.500   0.7035  138.300   0.9234  138.700   1.0620 -0.4166000 1.407000 
1 1 1   21    5   24 o   41.050   0.5112   41.400   0.7195   40.690   0.7263 0.7070000 1.022000 
1 1 1   21    5   25 o  105.800   0.5278  104.700   0.7409  106.800   0.7518 -2.061000 1.056000 
1 1 1   21    5   26 o   39.900   0.5082   39.800   0.7148   39.990   0.7225 -0.1917000 1.016000 
1 1 1   21    5   27 o   34.190   0.5780   33.880   0.8235   34.500   0.8113 -0.6191000 1.156000 
1 1 1   21    5   28 o   29.320   0.6343   29.230   0.9104   29.410   0.8835 -0.1795000 1.269000 
1 1 1   21    5   29 o   92.560   0.4850   91.960   0.6831   93.160   0.6887 -1.204000 0.9700000 
1 1 1   21    5   30 o   49.350   0.4533   49.570   0.6409   49.130   0.6413 0.4390000 0.9067000 
1 1 1   21    5   31 o   60.840   0.4465   60.930   0.6248   60.740   0.6381 0.1913000 0.8931000 
1 1 1   21    5   32 o   44.430   0.5033   43.730   0.7080   45.130   0.7154 -1.393000 1.007000 
1 1 1   21    5   33 o   47.020   0.4845   46.760   0.6789   47.290   0.6913 -0.5352000 0.9689000 
1 1 1   21    5   34 o   71.780   0.4549   71.480   0.6406   72.070   0.6461 -0.5900000 0.9098000 
1 1 1   21    5   35 o   51.410   0.4789   51.390   0.6658   51.440   0.6885 -0.4369000E-01 0.9577000 
1 1 1   21    5   36 o   49.940   0.4823   50.210   0.6808   49.670   0.6835 0.5368000 0.9647000 
1 1 1   21    5   37 o   50.350   0.4724   48.970   0.6721   51.740   0.6640 -2.769000 0.9448000 
1 1 1   21    5   38 o   30.390   0.7213   30.490   0.9505   30.300   1.0850 0.1862000 1.443000 
1 1 1   21    5   39 o   56.160   0.5095   55.420   0.7614   56.890   0.6771 -1.468000 1.019000 
1 1 1   21    5   40 o   21.210   0.9378   21.020   1.3240   21.410   1.3280 -0.3856000 1.876000 
1 1 1   21    5   41 o   37.000   0.5721   36.920   0.8010   37.080   0.8169 -0.1647000 1.144000 
1 1 1   21    5   42 o   40.580   0.6264   40.970   0.9656   40.200   0.7982 0.7683000 1.253000 
1 1 1   21    5   43 o   20.020   1.1980   19.760   1.9020   20.280   1.4580 -0.5227000 2.396000 
1 1 1   21    5   44 o   21.660   1.1050   22.270   1.7110   21.050   1.3990 1.212000 2.211000 
1 1 1   21    5   45 o   57.340   0.6005   57.880   0.9917   56.810   0.6774 1.063000 1.201000 
1 1 1   21    5   46 o   17.410   1.2410   16.620   1.9350   18.200   1.5540 -1.578000 2.481000 
1 1 1   21    5   47 o   18.810   1.2920   17.750   2.1460   19.870   1.4380 -2.118000 2.583000 
1 1 1   21    5   48 o   45.880   0.5800   45.670   0.9193   46.080   0.7075 -0.4068000 1.160000 
1 1 1   21    5   49 o   9.9530   1.7790   6.7060   2.9120   13.200   2.0460 -6.494000 3.559000 
1 1 1   21    5   50 o   8.8340   1.9380   8.3590   2.7900   9.3080   2.6890 -0.9482000 3.875000 
1 1 1   21    5   51 o   38.120   0.5181   37.750   0.6984   38.500   0.7654 -0.7552000 1.036000 
1 1 1   21    5   52 o   28.160   0.7239   28.450   0.9866   27.880   1.0600 0.5689000 1.448000 
1 1 1   21    5   53 o   16.390   1.0350   15.990   1.4620   16.800   1.4640 -0.8044000 2.069000 
1 1 1   21    5   54 o   9.0500   1.9470   8.0250   2.8030   10.070   2.7040 -2.049000 3.894000 
1 1 1   21    5   55 o   4.9330   1.5620   4.5870   2.1150   5.2780   2.2980 -0.6902000 3.124000 
1 1 1   21    5   56 o   5.7520   1.6540   5.7150   2.3530   5.7890   2.3240 -0.7413000E-01 3.307000 
1 1 1   21    5   57 o   13.090   1.3360   14.520   1.3990   11.660   2.2770 2.861000 2.673000 
1 1 1   21    5   58 o   4.0200   1.3050   4.6580   2.0090   3.3810   1.6670 1.277000 2.610000 
1 1 1   21    5   59 o   5.6570   1.7200   5.8490   2.6300   5.4650   2.2170 0.3842000 3.440000 
1 1 1   21    5   60 o   13.010   1.6270   12.240   2.7550   13.780   1.7300 -1.538000 3.253000 
1 1 1   21    6    0 o   96.820   0.6937   96.820   0.6937   96.820   0.6937 0.000000 0.000000 
1 1 1   21    6    1 o   31.090   0.5020   30.900   0.7058   31.280   0.7140 -0.3776000 1.004000 
1 1 1   21    6    2 o   48.020   0.4194   48.190   0.5846   47.850   0.6015 0.3449000 0.8388000 
1 1 1   21    6    3 o  160.600   0.8011  161.300   1.2170  159.800   1.0420 1.504000 1.602000 
1 1 1   21    6    4 o   50.000   0.4207   49.620   0.5917   50.380   0.5980 -0.7598000 0.8413000 
1 1 1   21    6    5 o  139.700   0.6546  140.100   0.9276  139.200   0.9239 0.8965000 1.309000 
1 1 1   21    6    6 o  146.100   0.7346  146.400   1.1130  145.700   0.9592 0.7469000 1.469000 
1 1 1   21    6    7 o   55.400   0.4450   55.330   0.6791   55.470   0.5752 -0.1331000 0.8900000 
1 1 1   21    6    8 o  142.800   0.6677  143.100   0.9472  142.500   0.9413 0.6289000 1.335000 
1 1 1   21    6    9 o  154.200   0.7150  155.600   1.0200  152.900   1.0020 2.681000 1.430000 
1 1 1   21    6   10 o  153.100   0.7096  152.600   1.0010  153.600   1.0060 -0.9348000 1.419000 
1 1 1   21    6   11 o   44.080   0.4553   44.110   0.6414   44.050   0.6464 0.5822000E-01 0.9107000 
1 1 1   21    6   12 o  109.900   0.5391  110.100   0.7630  109.800   0.7619 0.3502000 1.078000 
1 1 1   21    6   13 o  103.600   0.5575  103.100   0.7273  104.000   0.8452 -0.9627000 1.115000 
1 1 1   21    6   14 o   56.120   0.4953   54.170   0.6927   58.070   0.7081 -3.891000 0.9906000 
1 1 1   21    6   15 o   77.850   0.5489   77.410   0.6323   78.290   0.8974 -0.8790000 1.098000 
1 1 1   21    6   16 o  165.500   0.7625  165.500   1.0780  165.500   1.0780 -0.1640000E-01 1.525000 
1 1 1   21    6   17 o  178.400   0.8175  177.200   1.1500  179.600   1.1630 -2.372000 1.635000 
1 1 1   21    6   18 o   58.350   0.4459   57.910   0.6317   58.780   0.6296 -0.8669000 0.8918000 
1 1 1   21    6   19 o  195.800   0.8919  194.100   1.2510  197.400   1.2720 -3.346000 1.784000 
1 1 1   21    6   20 o  120.300   0.5794  119.900   0.8179  120.700   0.8210 -0.8199000 1.159000 
1 1 1   21    6   21 o   75.440   0.4764   74.030   0.7145   76.860   0.6303 -2.830000 0.9528000 
1 1 1   21    6   22 o   31.710   0.6755   31.320   0.8961   32.100   1.0110 -0.7852000 1.351000 
1 1 1   21    6   23 o  124.800   0.5965  123.500   0.8375  126.100   0.8498 -2.608000 1.193000 
1 1 1   21    6   24 o   7.1950   1.7400   5.1560   2.3310   9.2340   2.5840 -4.079000 3.480000 
1 1 1   21    6   25 o   65.980   0.4361   64.690   0.6230   67.260   0.6105 -2.575000 0.8723000 
1 1 1   21    6   26 o   5.9700   1.7660   5.9990   2.4750   5.9410   2.5200 0.5822000E-01 3.532000 
1 1 1   21    6   27 f   43.130   0.4867   42.170   0.7042   44.090   0.6720 -1.926000 0.9734000 
1 1 1   21    6   28 o   38.330   0.5076   38.550   0.7426   38.110   0.6923 0.4477000 1.015000 
1 1 1   21    6   29 o   38.150   0.5011   38.210   0.7431   38.090   0.6724 0.1207000 1.002000 
1 1 1   21    6   30 o   10.920   1.6980   12.050   2.1460   9.7830   2.6320 2.268000 3.396000 
1 1 1   21    6   31 o   68.660   0.4776   69.200   0.6286   68.120   0.7192 1.083000 0.9552000 
1 1 1   21    6   32 o   39.370   0.5428   38.760   0.7557   39.980   0.7794 -1.224000 1.086000 
1 1 1   21    6   33 o   46.720   0.4923   46.710   0.6888   46.730   0.7036 -0.2044000E-01 0.9846000 
1 1 1   21    6   34 o  101.300   0.5224  100.700   0.7340  101.800   0.7435 -1.066000 1.045000 
1 1 1   21    6   35 o   43.070   0.5147   42.840   0.7155   43.310   0.7400 -0.4679000 1.029000 
1 1 1   21    6   36 o   54.270   0.5416   55.230   0.7356   53.310   0.7952 1.922000 1.083000 
1 1 1   21    6   37 o   68.460   0.4566   67.140   0.6522   69.780   0.6391 -2.644000 0.9131000 
1 1 1   21    6   38 o   48.500   0.5356   48.180   0.6963   48.830   0.8139 -0.6515000 1.071000 
1 1 1   21    6   39 o   60.420   0.6303   56.050   1.0110   64.790   0.7527 -8.733000 1.261000 
1 1 1   21    6   40 f   21.950   1.0630   20.360   1.7660   23.540   1.1860 -3.184000 2.127000 
1 1 1   21    6   41 o   56.780   0.5391   56.120   0.8385   57.430   0.6778 -1.318000 1.078000 
1 1 1   21    6   42 o   27.510   0.9009   26.250   1.4870   28.780   1.0180 -2.531000 1.802000 
1 1 1   21    6   43 o   28.650   0.7992   26.590   1.2540   30.710   0.9916 -4.124000 1.598000 
1 1 1   21    6   44 o   19.060   1.2000   18.970   1.8780   19.160   1.4960 -0.1875000 2.400000 
1 1 1   21    6   45 o   24.830   1.1900   24.200   2.0860   25.460   1.1460 -1.265000 2.380000 
1 1 1   21    6   46 o   22.990   1.0340   24.260   1.6130   21.710   1.2940 2.551000 2.068000 
1 1 1   21    6   47 o   17.040   1.3790   16.670   2.2110   17.400   1.6470 -0.7301000 2.757000 
1 1 1   21    6   48 o   5.5940   1.7390   4.9930   2.3180   6.1960   2.5920 -1.203000 3.477000 
1 1 1   21    6   49 o   8.7860   1.8630   6.8390   2.8310   10.730   2.4230 -3.893000 3.726000 
1 1 1   21    6   50 o   15.090   1.3300   13.520   2.1530   16.670   1.5640 -3.158000 2.661000 
1 1 1   21    6   51 o   21.640   0.8672   21.680   1.2530   21.610   1.1990 0.7180000E-01 1.734000 
1 1 1   21    6   52 o   19.430   1.0570   18.390   1.5080   20.480   1.4810 -2.090000 2.113000 
1 1 1   21    6   53 o   7.1200   1.7480   8.7220   2.5380   5.5180   2.4050 3.204000 3.497000 
1 1 1   21    6   54 o   12.780   1.8160   9.6160   3.1160   15.950   1.8670 -6.329000 3.633000 
1 1 1   21    6   55 o   11.260   1.4140   10.260   2.0710   12.260   1.9260 -1.999000 2.829000 
1 1 1   21    6   56 o   6.4200   1.7250   6.6540   2.4820   6.1860   2.3950 0.4677000 3.449000 
1 1 1   21    6   57 o   11.060   1.4270   8.5810   2.3220   13.530   1.6580 -4.953000 2.853000 
1 1 1   21    6   58 o   5.6820   1.5420   6.3990   2.2160   4.9650   2.1450 1.435000 3.085000 
1 1 1   21    6   59 f   7.2830   1.6320   6.1900   2.3500   8.3760   2.2670 -2.187000 3.265000 
1 1 1   21    6   60 o   6.4160   1.9160   7.0710   2.9060   5.7600   2.4990 1.311000 3.832000 
1 1 1   21    7    0 o  220.300   1.9950  220.300   1.9950  220.300   1.9950 0.000000 0.000000 
1 1 1   21    7    1 o   26.580   0.6559   26.850   0.9613   26.310   0.8926 0.5464000 1.312000 
1 1 1   21    7    2 o   71.300   0.4575   71.380   0.6960   71.230   0.5939 0.1481000 0.9149000 
1 1 1   21    7    3 o   74.980   0.4654   75.490   0.7053   74.460   0.6074 1.027000 0.9308000 
1 1 1   21    7    4 o   50.530   0.4412   50.960   0.6626   50.100   0.5827 0.8603000 0.8824000 
1 1 1   21    7    5 o  112.000   0.5890  112.400   0.8917  111.500   0.7699 0.9031000 1.178000 
1 1 1   21    7    6 o  103.000   0.5124  102.200   0.7193  103.800   0.7301 -1.614000 1.025000 
1 1 1   21    7    7 o   68.440   0.4221   67.660   0.5888   69.220   0.6049 -1.566000 0.8442000 
1 1 1   21    7    8 o  144.600   0.7300  144.400   1.1010  144.800   0.9590 -0.4283000 1.460000 
1 1 1   21    7    9 o  143.800   0.6738  142.500   0.9454  145.100   0.9602 -2.616000 1.348000 
1 1 1   21    7   10 o   73.210   0.4743   72.230   0.7215   74.180   0.6158 -1.950000 0.9485000 
1 1 1   21    7   11 o  100.900   0.6137   97.190   0.9808  104.700   0.7378 -7.480000 1.227000 
1 1 1   21    7   12 o   85.570   0.4619   84.850   0.6538   86.280   0.6527 -1.430000 0.9238000 
1 1 1   21    7   13 o   87.810   0.4651   88.370   0.6590   87.250   0.6566 1.121000 0.9302000 
1 1 1   21    7   14 o  118.700   0.5735  119.600   0.8163  117.700   0.8059 1.927000 1.147000 
1 1 1   21    7   15 o   81.330   0.4555   81.680   0.6480   80.990   0.6403 0.6878000 0.9110000 
1 1 1   21    7   16 f  158.200   0.7329  158.000   1.0350  158.500   1.0380 -0.4824000 1.466000 
1 1 1   21    7   17 o   89.610   0.5500   88.950   0.7735   90.260   0.7820 -1.310000 1.100000 
1 1 1   21    7   18 o   42.730   0.4987   43.270   0.6938   42.190   0.7167 1.082000 0.9975000 
1 1 1   21    7   19 o   85.410   0.4698   85.680   0.6648   85.140   0.6640 0.5400000 0.9396000 
1 1 1   21    7   20 f   50.100   0.4675   50.100   0.6644   50.110   0.6580 -0.1177000E-01 0.9351000 
1 1 1   21    7   21 o   53.410   0.4589   52.850   0.6441   53.970   0.6538 -1.118000 0.9178000 
1 1 1   21    7   22 o   41.320   0.5284   41.660   0.7359   40.980   0.7583 0.6809000 1.057000 
1 1 1   21    7   23 o  162.200   0.8092  163.700   1.2330  160.700   1.0490 2.945000 1.618000 
1 1 1   21    7   24 o   46.900   0.4786   46.320   0.6823   47.470   0.6712 -1.157000 0.9571000 
1 1 1   21    7   25 o   86.150   0.4815   86.190   0.7585   86.110   0.5935 0.7520000E-01 0.9631000 
1 1 1   21    7   26 o   47.150   0.4371   46.500   0.6445   47.800   0.5905 -1.301000 0.8741000 
1 1 1   21    7   27 o   76.020   0.4534   76.940   0.6428   75.110   0.6397 1.831000 0.9068000 
1 1 1   21    7   28 o   39.560   0.5109   40.160   0.7080   38.960   0.7368 1.194000 1.022000 
1 1 1   21    7   29 o   59.400   0.4417   58.870   0.6134   59.930   0.6358 -1.059000 0.8835000 
1 1 1   21    7   30 o   20.220   0.9198   21.890   1.1460   18.550   1.4390 3.336000 1.840000 
1 1 1   21    7   31 o   85.810   0.4766   86.080   0.6734   85.530   0.6747 0.5484000 0.9533000 
1 1 1   21    7   32 o   65.370   0.4503   65.110   0.6307   65.630   0.6429 -0.5122000 0.9006000 
1 1 1   21    7   33 o   75.780   0.4586   74.460   0.6465   77.100   0.6506 -2.638000 0.9172000 
1 1 1   21    7   34 o   57.980   0.4551   57.760   0.6453   58.200   0.6420 -0.4340000 0.9103000 
1 1 1   21    7   35 o   63.600   0.4541   64.220   0.6364   62.980   0.6479 1.248000 0.9082000 
1 1 1   21    7   36 o   14.750   1.5540   15.290   2.3940   14.220   1.9800 1.071000 3.107000 
1 1 1   21    7   37 o   49.120   0.5533   48.510   0.8531   49.730   0.7047 -1.225000 1.107000 
1 1 1   21    7   38 o   78.440   0.6252   75.890   0.9711   80.990   0.7876 -5.097000 1.250000 
1 1 1   21    7   39 o   14.530   1.7350   12.640   2.9820   16.410   1.7750 -3.766000 3.471000 
1 1 1   21    7   40 o   30.390   0.7311   30.140   1.0770   30.650   0.9888 -0.5118000 1.462000 
1 1 1   21    7   41 o   10.590   1.9680   9.0920   3.0930   12.080   2.4330 -2.987000 3.935000 
1 1 1   21    7   42 o   51.950   0.5202   51.250   0.7700   52.640   0.6996 -1.387000 1.040000 
1 1 1   21    7   43 f   34.270   0.6752   33.810   1.0280   34.720   0.8757 -0.9086000 1.350000 
1 1 1   21    7   44 o   30.590   0.8170   30.610   1.3090   30.560   0.9782 0.5157000E-01 1.634000 
1 1 1   21    7   45 o   43.620   0.6631   42.490   1.0270   44.750   0.8389 -2.261000 1.326000 
1 1 1   21    7   46 o   22.170   1.1320   22.050   1.7430   22.280   1.4460 -0.2312000 2.264000 
1 1 1   21    7   47 o   8.1860   1.9920   7.4260   2.8400   8.9470   2.7940 -1.521000 3.984000 
1 1 1   21    7   48 o   18.440   1.1860   19.380   1.7230   17.500   1.6290 1.888000 2.371000 
1 1 1   21    7   49 o   21.850   0.9125   22.070   1.3470   21.630   1.2310 0.4437000 1.825000 
1 1 1   21    7   50 o   6.0220   1.8030   5.7790   2.5200   6.2650   2.5800 -0.4858000 3.606000 
1 1 1   21    7   51 o   8.0060   1.9070   6.1890   2.5760   9.8240   2.8140 -3.636000 3.815000 
1 1 1   21    7   52 o   18.680   1.1130   21.040   1.3080   16.320   1.8020 4.717000 2.226000 
1 1 1   21    7   53 o   5.8830   1.7350   7.7870   2.8780   3.9790   1.9400 3.808000 3.471000 
1 1 1   21    7   54 o   4.8350   1.5860   3.8900   1.9040   5.7800   2.5360 -1.890000 3.172000 
1 1 1   21    7   55 o   5.9530   1.6240   7.1750   2.4640   4.7320   2.1150 2.444000 3.247000 
1 1 1   21    7   56 o   11.530   1.2880   10.970   1.9260   12.090   1.7110 -1.113000 2.576000 
1 1 1   21    7   57 o   6.9800   1.6870   7.5750   2.4110   6.3850   2.3600 1.190000 3.373000 
1 1 1   21    7   58 o   5.3010   1.5390   4.7140   2.0580   5.8880   2.2880 -1.174000 3.077000 
1 1 1   21    7   59 o   8.7700   1.3740   5.9360   2.1500   11.600   1.7100 -5.667000 2.747000 
1 1 1   21    7   60 o   11.190   1.7520   7.3190   2.9500   15.060   1.8900 -7.741000 3.503000 
1 1 1   21    8    0 o  295.700   1.8800  295.700   1.8800  295.700   1.8800 0.000000 0.000000 
1 1 1   21    8    1 f   54.310   0.4109   54.360   0.5792   54.270   0.5830 0.8409000E-01 0.8218000 
1 1 1   21    8    2 o  100.100   0.5026   99.130   0.7023  101.000   0.7192 -1.888000 1.005000 
1 1 1   21    8    3 f  163.600   0.7547  163.900   1.0700  163.400   1.0650 0.4733000 1.509000 
1 1 1   21    8    4 o  123.000   0.5911  123.100   0.8374  123.000   0.8344 0.1143000 1.182000 
1 1 1   21    8    5 o  265.400   1.1960  265.900   1.6950  264.800   1.6870 1.175000 2.391000 
1 1 1   21    8    6 o  110.200   0.5427  110.400   0.7713  110.000   0.7635 0.3510000 1.085000 
1 1 1   21    8    7 o  227.100   1.1100  228.300   1.4610  225.900   1.6710 2.349000 2.220000 
1 1 1   21    8    8 o  156.800   0.7863  157.000   1.0300  156.600   1.1880 0.3705000 1.573000 
1 1 1   21    8    9 o   90.260   0.4772   90.200   0.6740   90.310   0.6758 -0.1101000 0.9545000 
1 1 1   21    8   10 o  114.300   0.5581  115.000   0.7911  113.600   0.7876 1.364000 1.116000 
1 1 1   21    8   11 o  136.800   0.6460  136.300   0.9105  137.400   0.9166 -1.123000 1.292000 
1 1 1   21    8   12 o   93.770   0.4883   93.030   0.6885   94.520   0.6926 -1.488000 0.9766000 
1 1 1   21    8   13 o   84.450   0.4973   83.550   0.7475   85.360   0.6561 -1.808000 0.9946000 
1 1 1   21    8   14 o  150.600   0.7015  151.000   0.9940  150.300   0.9902 0.7019000 1.403000 
1 1 1   21    8   15 o   65.390   0.4354   65.430   0.6133   65.350   0.6182 0.8788000E-01 0.8708000 
1 1 1   21    8   16 o   81.270   0.4942   81.220   0.6491   81.320   0.7454 -0.9223000E-01 0.9884000 
1 1 1   21    8   17 o   91.570   0.4844   91.350   0.6841   91.790   0.6860 -0.4379000 0.9688000 
1 1 1   21    8   18 o   39.980   0.5274   40.820   0.7339   39.140   0.7577 1.682000 1.055000 
1 1 1   21    8   19 o  110.600   0.5912  111.100   0.8993  110.000   0.7675 1.105000 1.182000 
1 1 1   21    8   20 f   51.690   0.4556   52.170   0.6454   51.220   0.6432 0.9486000 0.9112000 
1 1 1   21    8   21 o  119.800   0.5491  120.300   0.8186  119.300   0.7320 1.086000 1.098000 
1 1 1   21    8   22 o   38.650   0.5122   38.660   0.7528   38.640   0.6947 0.2034000E-01 1.024000 
1 1 1   21    8   23 o  156.700   0.7257  158.100   1.0340  155.300   1.0190 2.846000 1.451000 
1 1 1   21    8   24 o   80.540   0.4605   81.050   0.6506   80.030   0.6519 1.012000 0.9210000 
1 1 1   21    8   25 o   98.180   0.5046   98.820   0.7156   97.540   0.7117 1.283000 1.009000 
1 1 1   21    8   26 o   27.630   0.7067   27.300   0.9986   27.970   1.0000 -0.6739000 1.413000 
1 1 1   21    8   27 o   42.350   0.4997   43.150   0.6827   41.550   0.7299 1.599000 0.9994000 
1 1 1   21    8   28 o   21.370   0.8572   22.310   1.1310   20.430   1.2880 1.888000 1.714000 
1 1 1   21    8   29 o   7.1840   1.8930   7.6390   2.6840   6.7300   2.6700 0.9093000 3.786000 
1 1 1   21    8   30 o   42.150   0.5086   43.090   0.7095   41.210   0.7290 1.873000 1.017000 
1 1 1   21    8   31 o  102.200   0.5616  100.800   0.8359  103.700   0.7504 -2.868000 1.123000 
1 1 1   21    8   32 o   17.260   1.2840   17.690   1.9550   16.820   1.6640 0.8731000 2.567000 
1 1 1   21    8   33 o   68.560   0.5005   68.560   0.7654   68.560   0.6451 -0.2655000E-02 1.001000 
1 1 1   21    8   34 o   17.550   1.2510   17.490   1.9550   17.610   1.5600 -0.1199000 2.501000 
1 1 1   21    8   35 o   67.650   0.5981   67.840   0.9284   67.450   0.7543 0.3908000 1.196000 
1 1 1   21    8   36 o   31.190   0.6877   30.150   1.0270   32.230   0.9151 -2.083000 1.375000 
1 1 1   21    8   37 f   33.440   0.6738   32.980   1.0030   33.910   0.9003 -0.9290000 1.348000 
1 1 1   21    8   38 o   8.9710   1.9630   6.5450   2.7650   11.400   2.7870 -4.853000 3.926000 
1 1 1   21    8   39 f   63.120   0.5178   63.770   0.7967   62.460   0.6618 1.310000 1.036000 
1 1 1   21    8   40 o   45.350   0.5499   44.910   0.8183   45.790   0.7349 -0.8807000 1.100000 
1 1 1   21    8   41 o   61.570   0.4879   61.140   0.7173   62.000   0.6616 -0.8590000 0.9758000 
1 1 1   21    8   42 o   62.740   0.5361   63.290   0.8345   62.190   0.6731 1.103000 1.072000 
1 1 1   21    8   43 o   23.560   1.0510   23.900   1.6940   23.230   1.2430 0.6639000 2.102000 
1 1 1   21    8   44 o   24.980   1.3750   20.440   2.4990   29.520   1.1460 -9.085000 2.749000 
1 1 1   21    8   45 o   15.990   1.4320   13.580   2.2620   18.390   1.7570 -4.811000 2.864000 
1 1 1   21    8   46 o   25.120   0.8600   24.610   1.2860   25.620   1.1430 -1.002000 1.720000 
1 1 1   21    8   47 f   19.290   1.1100   18.650   1.6600   19.930   1.4740 -1.282000 2.220000 
1 1 1   21    8   48 o   50.470   0.5024   50.940   0.7229   50.010   0.6977 0.9297000 1.005000 
1 1 1   21    8   49 o   19.200   1.0600   19.550   1.5240   18.850   1.4740 0.7059000 2.120000 
1 1 1   21    8   50 o   22.650   0.8680   24.360   1.1660   20.940   1.2860 3.412000 1.736000 
1 1 1   21    8   51 o   24.490   0.8036   25.760   1.1120   23.210   1.1610 2.546000 1.607000 
1 1 1   21    8   52 o   29.230   0.6766   30.390   0.9522   28.080   0.9615 2.308000 1.353000 
1 1 1   21    8   53 o   16.690   1.2650   16.190   1.8910   17.190   1.6820 -0.9949000 2.531000 
1 1 1   21    8   54 o   6.0710   1.8210   6.2950   2.6710   5.8470   2.4750 0.4479000 3.641000 
1 1 1   21    8   55 o   9.8850   1.6390   11.380   2.2520   8.3880   2.3810 2.994000 3.278000 
1 1 1   21    8   56 o   14.690   1.0400   15.760   1.3980   13.610   1.5390 2.146000 2.079000 
1 1 1   21    8   57 o   6.4110   1.6930   5.5770   2.2600   7.2440   2.5210 -1.668000 3.386000 
1 1 1   21    8   58 o   8.0160   1.6580   7.0700   2.3320   8.9620   2.3590 -1.892000 3.317000 
1 1 1   21    8   59 o   7.2410   1.4690   9.4440   1.9760   5.0370   2.1730 4.407000 2.937000 
1 1 1   21    8   60 o   16.050   1.5880   12.920   2.7540   19.180   1.5830 -6.262000 3.176000 
1 1 1   21    9    0 o  238.900   1.5270  238.900   1.5270  238.900   1.5270 0.000000 0.000000 
1 1 1   21    9    1 o  100.300   0.5055   99.880   0.7110  100.600   0.7187 -0.7339000 1.011000 
1 1 1   21    9    2 o   34.800   0.5310   35.510   0.7290   34.090   0.7722 1.426000 1.062000 
1 1 1   21    9    3 o  243.800   1.1010  243.500   1.5560  244.000   1.5580 -0.5153000 2.202000 
1 1 1   21    9    4 o  156.700   0.7269  156.500   1.0270  157.000   1.0300 -0.4222000 1.454000 
1 1 1   21    9    5 o  139.200   0.6543  138.800   0.9227  139.600   0.9280 -0.8865000 1.309000 
1 1 1   21    9    6 o  166.000   0.7654  164.800   1.0750  167.200   1.0890 -2.313000 1.531000 
1 1 1   21    9    7 o  177.500   0.8145  177.100   1.1490  177.800   1.1550 -0.7324000 1.629000 
1 1 1   21    9    8 o  161.200   0.7458  160.200   1.0470  162.300   1.0620 -2.127000 1.492000 
1 1 1   21    9    9 o   70.800   0.4363   70.750   0.6101   70.850   0.6238 -0.9968000E-01 0.8726000 
1 1 1   21    9   10 o  162.300   0.7513  163.000   1.0670  161.500   1.0580 1.548000 1.503000 
1 1 1   21    9   11 o   90.040   0.4787   90.470   0.6800   89.620   0.6740 0.8494000 0.9575000 
1 1 1   21    9   12 o   17.320   1.0270   17.660   1.3910   16.990   1.5120 0.6636000 2.055000 
1 1 1   21    9   13 o  101.000   0.5110  101.200   0.7248  100.800   0.7206 0.4303000 1.022000 
1 1 1   21    9   14 o  174.200   0.7997  173.300   1.1250  175.000   1.1370 -1.674000 1.599000 
1 1 1   21    9   15 o  140.100   0.6598  140.500   0.9354  139.600   0.9308 0.8645000 1.320000 
1 1 1   21    9   16 o   93.380   0.5306   93.790   0.6947   92.970   0.8021 0.8130000 1.061000 
1 1 1   21    9   17 o  130.000   0.5886  131.100   0.8830  128.800   0.7786 2.248000 1.177000 
1 1 1   21    9   18 o  107.000   0.5064  107.100   0.7528  106.800   0.6776 0.2901000 1.013000 
1 1 1   21    9   19 o  158.900   0.7364  158.600   1.0380  159.200   1.0440 -0.6776000 1.473000 
1 1 1   21    9   20 o   12.030   1.7920   14.000   1.9600   10.060   2.9990 3.935000 3.583000 
1 1 1   21    9   21 o   39.590   0.5706   39.990   0.7191   39.190   0.8862 0.8027000 1.141000 
1 1 1   21    9   22 o   19.970   0.9329   20.030   1.2760   19.900   1.3610 0.1353000 1.866000 
1 1 1   21    9   23 o  141.600   0.6632  143.200   0.9466  140.000   0.9290 3.190000 1.326000 
1 1 1   21    9   24 o   63.630   0.4435   63.710   0.6176   63.550   0.6365 0.1598000 0.8869000 
1 1 1   21    9   25 o   61.760   0.4786   61.920   0.7266   61.590   0.6233 0.3228000 0.9573000 
1 1 1   21    9   26 o   22.470   0.8343   21.730   1.1780   23.200   1.1810 -1.478000 1.669000 
1 1 1   21    9   27 o   66.060   0.4848   66.420   0.7535   65.700   0.6104 0.7155000 0.9697000 
1 1 1   21    9   28 o   58.580   0.4822   57.060   0.7388   60.100   0.6198 -3.038000 0.9644000 
1 1 1   21    9   29 o   82.230   0.5093   82.550   0.7773   81.900   0.6583 0.6478000 1.019000 
1 1 1   21    9   30 o   37.390   0.6594   38.200   0.9554   36.580   0.9090 1.620000 1.319000 
1 1 1   21    9   31 o   17.230   1.5690   18.840   2.2830   15.620   2.1520 3.215000 3.137000 
1 1 1   21    9   32 o   94.280   0.5045   93.890   0.7150   94.680   0.7119 -0.7927000 1.009000 
1 1 1   21    9   33 o   85.640   0.4874   85.770   0.7043   85.510   0.6741 0.2664000 0.9749000 
1 1 1   21    9   34 o   65.890   0.4656   67.060   0.6778   64.730   0.6386 2.328000 0.9312000 
1 1 1   21    9   35 o   68.850   0.5088   69.210   0.7785   68.480   0.6552 0.7298000 1.018000 
1 1 1   21    9   36 o   37.390   0.5999   37.390   0.8812   37.380   0.8142 0.8663000E-02 1.200000 
1 1 1   21    9   37 o   35.740   0.6928   36.650   1.0630   34.830   0.8888 1.814000 1.386000 
1 1 1   21    9   38 o   33.320   0.8727   33.030   1.1310   33.600   1.3290 -0.5765000 1.745000 
1 1 1   21    9   39 o   52.120   0.5094   52.130   0.7574   52.120   0.6813 0.1654000E-01 1.019000 
1 1 1   21    9   40 o   32.670   0.7088   32.990   1.0730   32.350   0.9263 0.6372000 1.418000 
1 1 1   21    9   41 o   13.160   1.7940   14.000   2.6810   12.320   2.3860 1.678000 3.589000 
1 1 1   21    9   42 o   43.460   0.6223   43.580   0.9751   43.330   0.7736 0.2475000 1.245000 
1 1 1   21    9   43 o   18.610   1.3160   18.670   2.0760   18.550   1.6170 0.1244000 2.631000 
1 1 1   21    9   44 o   17.370   1.3490   17.760   1.8370   16.980   1.9760 0.7837000 2.698000 
1 1 1   21    9   45 o   35.760   0.6439   35.850   0.9218   35.680   0.8992 0.1750000 1.288000 
1 1 1   21    9   46 o   32.790   0.6910   32.070   1.0200   33.510   0.9321 -1.436000 1.382000 
1 1 1   21    9   47 o   47.100   0.5261   46.440   0.7634   47.760   0.7242 -1.319000 1.052000 
1 1 1   21    9   48 o   26.010   0.9208   24.960   1.3640   27.060   1.2380 -2.099000 1.842000 
1 1 1   21    9   49 f   55.360   0.4791   54.500   0.6954   56.230   0.6594 -1.734000 0.9583000 
1 1 1   21    9   50 o   9.2510   1.9500   10.150   2.7420   8.3550   2.7730 1.792000 3.900000 
1 1 1   21    9   51 o   20.340   0.9854   21.670   1.3460   19.000   1.4390 2.672000 1.971000 
1 1 1   21    9   52 o   34.830   0.5647   34.160   0.8663   35.490   0.7247 -1.332000 1.129000 
1 1 1   21    9   53 o   7.9350   1.8650   7.2330   2.7030   8.6380   2.5690 -1.405000 3.730000 
1 1 1   21    9   54 o   4.4570   1.4900   4.7750   2.2140   4.1400   1.9960 0.6350000 2.981000 
1 1 1   21    9   55 o   5.7510   1.6880   6.6400   2.6040   4.8620   2.1490 1.778000 3.376000 
1 1 1   21    9   56 o   6.5070   1.7760   7.5230   2.6820   5.4900   2.3300 2.033000 3.552000 
1 1 1   21    9   57 o   6.4490   1.6790   7.5560   2.4400   5.3430   2.3070 2.212000 3.358000 
1 1 1   21    9   58 o   7.0840   1.6740   7.5320   2.2770   6.6360   2.4550 0.8957000 3.349000 
1 1 1   21    9   59 o   11.800   1.1570   12.040   1.3960   11.560   1.8450 0.4768000 2.313000 
1 1 1   21    9   60 o   12.440   1.9370   12.790   2.8080   12.090   2.6690 0.6979000 3.874000 
1 1 1   21   10    0 o  231.800   1.4840  231.800   1.4840  231.800   1.4840 0.000000 0.000000 
1 1 1   21   10    1 o   95.840   0.5366   95.070   0.6937   96.600   0.8188 -1.536000 1.073000 
1 1 1   21   10    2 o   52.010   0.4367   52.080   0.6170   51.940   0.6182 0.1459000 0.8734000 
1 1 1   21   10    3 o   48.900   0.5047   47.680   0.7376   50.130   0.6891 -2.450000 1.009000 
1 1 1   21   10    4 o   81.490   0.4877   80.750   0.7289   82.240   0.6483 -1.487000 0.9755000 
1 1 1   21   10    5 o   52.650   0.4262   53.150   0.6011   52.150   0.6044 0.9973000 0.8525000 
1 1 1   21   10    6 o  125.100   0.5978  124.400   0.8415  125.800   0.8493 -1.412000 1.196000 
1 1 1   21   10    7 o  111.700   0.5479  111.900   0.7748  111.500   0.7749 0.4416000 1.096000 
1 1 1   21   10    8 o  163.100   0.7545  162.600   1.0620  163.700   1.0720 -1.171000 1.509000 
1 1 1   21   10    9 o  197.700   0.9020  198.400   1.2790  197.000   1.2720 1.424000 1.804000 
1 1 1   21   10   10 o  191.100   0.8741  191.400   1.2380  190.800   1.2340 0.5733000 1.748000 
1 1 1   21   10   11 o  186.500   0.8109  187.100   1.2120  186.000   1.0780 1.053000 1.622000 
1 1 1   21   10   12 o  117.300   0.5420  117.500   0.8095  117.100   0.7210 0.4333000 1.084000 
1 1 1   21   10   13 o   70.240   0.5512   70.780   0.6427   69.700   0.8958 1.081000 1.102000 
1 1 1   21   10   14 o  120.300   0.5840  119.700   0.8183  120.800   0.8335 -1.086000 1.168000 
1 1 1   21   10   15 o   17.420   1.1590   15.030   1.8010   19.810   1.4610 -4.780000 2.319000 
1 1 1   21   10   16 o   84.090   0.4725   84.140   0.6631   84.040   0.6733 0.1055000 0.9450000 
1 1 1   21   10   17 o   75.540   0.5598   76.080   0.6420   75.000   0.9171 1.080000 1.120000 
1 1 1   21   10   18 f  125.000   0.6489  125.900   0.8552  124.100   0.9763 1.742000 1.298000 
1 1 1   21   10   19 o  174.600   0.8023  175.700   1.1410  173.400   1.1290 2.259000 1.605000 
1 1 1   21   10   20 o   76.780   0.4935   77.220   0.7497   76.340   0.6419 0.8753000 0.9869000 
1 1 1   21   10   21 o   65.610   0.4361   66.680   0.6115   64.540   0.6220 2.140000 0.8722000 
1 1 1   21   10   22 o   45.190   0.5392   46.050   0.8122   44.340   0.7093 1.713000 1.078000 
1 1 1   21   10   23 o   35.280   0.6274   35.710   0.9486   34.840   0.8215 0.8768000 1.255000 
1 1 1   21   10   24 o   61.200   0.4802   61.150   0.7296   61.250   0.6246 -0.9405000E-01 0.9605000 
1 1 1   21   10   25 o  101.100   0.5570  101.300   0.8434  100.800   0.7279 0.5137000 1.114000 
1 1 1   21   10   26 o   35.860   0.6304   35.490   0.9894   36.230   0.7814 -0.7414000 1.261000 
1 1 1   21   10   27 o   45.750   0.5763   45.820   0.8193   45.680   0.8107 0.1322000 1.153000 
1 1 1   21   10   28 o   38.280   0.5485   37.720   0.8029   38.830   0.7475 -1.114000 1.097000 
1 1 1   21   10   29 o   62.790   0.5000   63.250   0.7624   62.330   0.6470 0.9167000 0.9999000 
1 1 1   21   10   30 o   27.340   1.0510   28.530   1.4550   26.150   1.5170 2.385000 2.102000 
1 1 1   21   10   31 o   63.180   0.4668   62.300   0.6766   64.050   0.6432 -1.745000 0.9335000 
1 1 1   21   10   32 o  126.900   0.6162  126.900   0.8751  126.800   0.8676 0.5560000E-01 1.232000 
1 1 1   21   10   33 o   77.730   0.4760   78.300   0.6901   77.160   0.6556 1.138000 0.9519000 
1 1 1   21   10   34 o   64.490   0.4749   64.290   0.6959   64.700   0.6464 -0.4035000 0.9498000 
1 1 1   21   10   35 o   7.1290   1.9940   7.0490   2.8590   7.2090   2.7800 -0.1600000 3.987000 
1 1 1   21   10   36 o   46.470   0.5288   47.140   0.7747   45.810   0.7199 1.335000 1.058000 
1 1 1   21   10   37 o   65.340   0.4786   65.690   0.6960   64.990   0.6570 0.7014000 0.9571000 
1 1 1   21   10   38 o   18.070   1.3350   18.730   1.9160   17.410   1.8600 1.319000 2.670000 
1 1 1   21   10   39 o   24.880   0.9524   23.790   1.5410   25.980   1.1190 -2.188000 1.905000 
1 1 1   21   10   40 o   50.380   0.5584   50.040   0.8656   50.720   0.7058 -0.6799000 1.117000 
1 1 1   21   10   41 o   55.850   0.5438   55.510   0.8561   56.190   0.6706 -0.6836000 1.088000 
1 1 1   21   10   42 o   46.260   0.5440   46.030   0.7910   46.490   0.7471 -0.4609000 1.088000 
1 1 1   21   10   43 o   11.970   1.8280   13.270   2.3730   10.670   2.7810 2.592000 3.656000 
1 1 1   21   10   44 o   39.400   0.6622   37.060   0.9327   41.740   0.9404 -4.682000 1.324000 
1 1 1   21   10   45 o   34.460   0.6711   34.950   0.9668   33.970   0.9312 0.9886000 1.342000 
1 1 1   21   10   46 o   6.6310   1.9440   6.5560   2.7700   6.7060   2.7290 -0.1499000 3.889000 
1 1 1   21   10   47 o   38.600   0.5980   38.930   0.8558   38.280   0.8356 0.6536000 1.196000 
1 1 1   21   10   48 o   13.660   1.5620   13.670   2.2500   13.640   2.1690 0.3579000E-01 3.125000 
1 1 1   21   10   49 o   51.510   0.4965   52.250   0.7177   50.780   0.6863 1.462000 0.9930000 
1 1 1   21   10   50 o   26.300   0.7475   25.590   1.1590   27.010   0.9442 -1.424000 1.495000 
1 1 1   21   10   51 o   19.170   1.1410   16.870   1.7330   21.470   1.4840 -4.605000 2.281000 
1 1 1   21   10   52 o   15.860   1.1590   16.990   1.6810   14.740   1.5950 2.242000 2.318000 
1 1 1   21   10   53 o   13.810   1.6900   13.370   2.5160   14.260   2.2580 -0.8911000 3.381000 
1 1 1   21   10   54 o   11.220   1.7830   10.650   2.8390   11.790   2.1570 -1.137000 3.565000 
1 1 1   21   10   55 o   8.3170   1.7150   6.1910   2.5540   10.440   2.2880 -4.252000 3.429000 
1 1 1   21   10   56 o   8.5830   1.8500   9.2070   2.6890   7.9600   2.5410 1.247000 3.700000 
1 1 1   21   10   57 o   4.5210   1.4810   3.9470   1.9250   5.0960   2.2510 -1.149000 2.962000 
1 1 1   21   10   58 o   6.9380   1.6920   7.2870   2.3240   6.5900   2.4600 0.6972000 3.384000 
1 1 1   21   10   59 o   14.780   0.9041   14.320   1.1270   15.250   1.4140 -0.9323000 1.808000 
1 1 1   21   11    0 o  254.300   1.6230  254.300   1.6230  254.300   1.6230 0.000000 0.000000 
1 1 1   21   11    1 o  134.800   0.6379  134.100   0.8977  135.600   0.9066 -1.527000 1.276000 
1 1 1   21   11    2 o  109.200   0.5433  109.900   0.7748  108.500   0.7618 1.423000 1.087000 
1 1 1   21   11    3 f  174.100   0.8003  174.000   1.1320  174.100   1.1310 -0.7295000E-01 1.601000 
1 1 1   21   11    4 o  193.100   0.8369  192.300   1.2420  193.900   1.1220 -1.546000 1.674000 
1 1 1   21   11    5 o  155.800   0.7246  155.600   1.0210  155.900   1.0280 -0.3734000 1.449000 
1 1 1   21   11    6 o  103.800   0.5203  103.300   0.7311  104.300   0.7405 -1.028000 1.041000 
1 1 1   21   11    7 o  112.300   0.5511  112.700   0.7786  112.000   0.7801 0.6087000 1.102000 
1 1 1   21   11    8 o  203.900   0.9290  204.000   1.3140  203.800   1.3140 0.2310000 1.858000 
1 1 1   21   11    9 o  132.300   0.6308  133.100   0.8955  131.500   0.8886 1.639000 1.262000 
1 1 1   21   11   10 o   69.420   0.4421   68.640   0.6229   70.200   0.6276 -1.551000 0.8843000 
1 1 1   21   11   11 o   62.510   0.4412   62.230   0.6226   62.800   0.6252 -0.5633000 0.8823000 
1 1 1   21   11   12 o  131.900   0.6290  131.300   0.8856  132.500   0.8936 -1.191000 1.258000 
1 1 1   21   11   13 o  175.100   0.8699  173.700   1.3080  176.400   1.1480 -2.693000 1.740000 
1 1 1   21   11   14 o  175.100   0.8714  175.900   1.3230  174.300   1.1350 1.583000 1.743000 
1 1 1   21   11   15 o   45.540   0.5488   45.790   0.8148   45.300   0.7353 0.4859000 1.098000 
1 1 1   21   11   16 o   85.150   0.5205   86.850   0.7950   83.450   0.6722 3.396000 1.041000 
1 1 1   21   11   17 o   94.290   1.0120  ?   ?    94.290   1.0120      ?      ? 
1 1 1   21   11   18 o  152.300   0.7678  152.800   1.1630  151.900   1.0030 0.9563000 1.536000 
1 1 1   21   11   19 o  126.800   0.6118  127.400   0.8716  126.100   0.8587 1.250000 1.224000 
1 1 1   21   11   20 o   37.830   0.5945   38.400   0.8459   37.250   0.8356 1.152000 1.189000 
1 1 1   21   11   21 f   22.790   0.9133   21.390   1.3950   24.190   1.1790 -2.800000 1.827000 
1 1 1   21   11   22 o   54.260   0.5048   54.460   0.6738   54.070   0.7518 0.3850000 1.010000 
1 1 1   21   11   23 o   40.420   0.5426   41.290   0.7780   39.550   0.7567 1.736000 1.085000 
1 1 1   21   11   24 o   63.420   0.4547   63.230   0.6573   63.620   0.6284 -0.3916000 0.9094000 
1 1 1   21   11   25 o   42.210   0.5305   42.150   0.7783   42.270   0.7211 -0.1167000 1.061000 
1 1 1   21   11   26 o   32.800   0.6388   32.500   0.9597   33.110   0.8432 -0.6090000 1.278000 
1 1 1   21   11   27 o   47.460   0.4941   47.720   0.7232   47.200   0.6734 0.5212000 0.9882000 
1 1 1   21   11   28 o   16.520   1.2080   17.180   1.7090   15.850   1.7070 1.336000 2.415000 
1 1 1   21   11   29 o  122.500   0.6462  121.200   0.9757  123.700   0.8476 -2.467000 1.292000 
1 1 1   21   11   30 o   77.470   0.4725   77.010   0.6774   77.920   0.6589 -0.9177000 0.9451000 
1 1 1   21   11   31 o   37.800   0.5946   37.130   0.8982   38.480   0.7794 -1.349000 1.189000 
1 1 1   21   11   32 o   33.710   0.6670   33.630   0.9914   33.790   0.8926 -0.1648000 1.334000 
1 1 1   21   11   33 o   37.190   0.6028   36.780   0.8895   37.600   0.8137 -0.8171000 1.206000 
1 1 1   21   11   34 o   26.770   1.0580   25.170   1.4720   28.360   1.5180 -3.189000 2.115000 
1 1 1   21   11   35 o   37.840   0.6029   38.330   0.8898   37.360   0.8137 0.9673000 1.206000 
1 1 1   21   11   36 o   39.050   0.5879   40.090   0.8484   38.010   0.8142 2.075000 1.176000 
1 1 1   21   11   37 o   32.220   0.7394   32.180   1.1450   32.250   0.9358 -0.6987000E-01 1.479000 
1 1 1   21   11   38 o   20.820   1.5560   25.890   1.4360   15.750   2.7600 10.14000 3.111000 
1 1 1   21   11   39 o   18.440   1.2890   17.930   2.0740   18.950   1.5310 -1.020000 2.578000 
1 1 1   21   11   40 o   36.000   0.6230   35.720   0.8926   36.270   0.8694 -0.5511000 1.246000 
1 1 1   21   11   41 o   51.150   0.5135   51.150   0.7462   51.150   0.7057 0.5192000E-02 1.027000 
1 1 1   21   11   42 o   33.870   0.6736   33.600   0.9748   34.150   0.9300 -0.5494000 1.347000 
1 1 1   21   11   43 o   9.3260   1.9570   11.630   2.6900   7.0210   2.8430 4.611000 3.914000 
1 1 1   21   11   44 o   29.530   0.8392   29.450   1.1060   29.620   1.2630 -0.1729000 1.678000 
1 1 1   21   11   45 o   43.420   0.5665   42.500   0.8235   44.340   0.7781 -1.835000 1.133000 
1 1 1   21   11   46 o   23.820   0.9283   23.370   1.3470   24.280   1.2780 -0.9053000 1.857000 
1 1 1   21   11   47 o   19.950   1.2440   20.800   1.7110   19.110   1.8060 1.691000 2.488000 
1 1 1   21   11   48 o   12.070   1.9040   12.860   2.7330   11.290   2.6520 1.571000 3.808000 
1 1 1   21   11   49 o   21.170   0.9271   20.490   1.4350   21.850   1.1740 -1.359000 1.854000 
1 1 1   21   11   50 o   5.7680   1.7530   6.8670   2.7480   4.6690   2.1780 2.198000 3.506000 
1 1 1   21   11   51 o   11.890   1.6140   15.090   1.9250   8.6810   2.5900 6.410000 3.227000 
1 1 1   21   11   52 o   13.300   1.5000   13.760   2.1250   12.850   2.1160 0.9066000 2.999000 
1 1 1   21   11   53 o   17.880   1.7940   14.940   3.2310   20.820   1.5570 -5.878000 3.587000 
1 1 1   21   11   54 o   13.460   1.3990   12.200   2.1970   14.730   1.7310 -2.529000 2.797000 
1 1 1   21   11   55 o   17.480   1.0470   17.150   1.5560   17.800   1.4000 -0.6514000 2.093000 
1 1 1   21   11   56 o   16.580   1.1230   18.220   1.5520   14.930   1.6250 3.295000 2.247000 
1 1 1   21   11   57 o   11.430   1.5710   13.650   1.9220   9.2080   2.4870 4.439000 3.143000 
1 1 1   21   11   58 o   7.1210   1.7220   8.4910   2.5010   5.7510   2.3680 2.740000 3.444000 
1 1 1   21   11   59 o   13.190   1.3370   12.670   2.1370   13.710   1.6060 -1.037000 2.673000 
1 1 1   21   12    0 o   9.6670   2.6110   9.6670   2.6110   9.6670   2.6110 0.000000 0.000000 
1 1 1   21   12    1 o   61.020   0.4568   60.440   0.6576   61.600   0.6342 -1.163000 0.9136000 
1 1 1   21   12    2 o   76.450   0.4616   76.100   0.6552   76.800   0.6505 -0.6943000 0.9233000 
1 1 1   21   12    3 o  148.500   0.6985  148.700   0.9904  148.300   0.9851 0.3795000 1.397000 
1 1 1   21   12    4 o  224.900   1.0210  226.800   1.4580  222.900   1.4300 3.930000 2.042000 
1 1 1   21   12    5 o  198.500   0.9068  199.400   1.2880  197.600   1.2770 1.817000 1.814000 
1 1 1   21   12    6 o   67.850   0.4593   67.470   0.6431   68.240   0.6559 -0.7757000 0.9186000 
1 1 1   21   12    7 o  115.200   0.5719  115.000   0.8071  115.500   0.8104 -0.5145000 1.144000 
1 1 1   21   12    8 o  259.000   1.1700  259.200   1.6560  258.800   1.6540 0.3298000 2.341000 
1 1 1   21   12    9 o  110.800   0.5588  112.000   0.7975  109.600   0.7831 2.401000 1.118000 
1 1 1   21   12   10 o   84.720   0.4866   85.160   0.6952   84.280   0.6812 0.8744000 0.9733000 
1 1 1   21   12   11 o   25.600   0.8393   26.030   1.1990   25.160   1.1750 0.8722000 1.679000 
1 1 1   21   12   12 o  118.200   0.5823  118.500   0.8286  118.000   0.8184 0.5456000 1.165000 
1 1 1   21   12   13 o  134.100   0.6439  134.000   0.9115  134.300   0.9098 -0.3160000 1.288000 
1 1 1   21   12   14 o  158.500   0.7385  159.500   1.0520  157.500   1.0370 1.943000 1.477000 
1 1 1   21   12   15 o   98.640   0.5201  100.100   0.7501   97.200   0.7208 2.866000 1.040000 
1 1 1   21   12   16 o   93.450   0.5842   95.850   0.8440   91.060   0.8081 4.788000 1.168000 
1 1 1   21   12   17 o   69.190   0.5021   69.680   0.6858   68.700   0.7336 0.9796000 1.004000 
1 1 1   21   12   18 o  126.600   0.6130  127.100   0.8739  126.100   0.8598 1.003000 1.226000 
1 1 1   21   12   19 o   89.840   0.4956   91.120   0.7100   88.560   0.6918 2.565000 0.9913000 
1 1 1   21   12   20 o  110.900   0.5530  111.800   0.7937  110.000   0.7703 1.786000 1.106000 
1 1 1   21   12   21 o  117.000   0.5730  117.700   0.8194  116.300   0.8010 1.383000 1.146000 
1 1 1   21   12   22 o   30.570   0.6739   31.140   0.9843   30.000   0.9208 1.147000 1.348000 
1 1 1   21   12   23 o   91.320   0.5286   91.320   0.8082   91.310   0.6815 0.1399000E-01 1.057000 
1 1 1   21   12   24 o   20.670   0.9734   20.820   1.4070   20.510   1.3450 0.3073000 1.947000 
1 1 1   21   12   25 o   74.810   0.4580   75.170   0.6533   74.450   0.6422 0.7284000 0.9161000 
1 1 1   21   12   26 o   19.410   1.0240   18.670   1.5520   20.150   1.3350 -1.480000 2.047000 
1 1 1   21   12   27 o   94.480   0.5023   95.120   0.7191   93.840   0.7015 1.283000 1.005000 
1 1 1   21   12   28 o   38.520   0.6531   37.830   0.9450   39.200   0.9017 -1.371000 1.306000 
1 1 1   21   12   29 o   37.830   0.7637   33.810   1.1020   41.860   1.0570 -8.047000 1.527000 
1 1 1   21   12   30 o   69.170   0.4646   68.850   0.6718   69.500   0.6420 -0.6467000 0.9293000 
1 1 1   21   12   31 f   70.810   0.4694   70.400   0.6795   71.220   0.6479 -0.8251000 0.9389000 
1 1 1   21   12   32 o   54.420   0.4883   54.470   0.7179   54.370   0.6620 0.1059000 0.9765000 
1 1 1   21   12   33 o   58.850   0.4795   59.600   0.6956   58.100   0.6602 1.504000 0.9590000 
1 1 1   21   12   34 o   17.750   1.4220   17.340   2.1630   18.170   1.8470 -0.8239000 2.844000 
1 1 1   21   12   35 o   19.190   1.2350   19.610   1.9230   18.780   1.5500 0.8326000 2.470000 
1 1 1   21   12   36 o   32.620   0.8873   31.880   1.5090   33.350   0.9337 -1.474000 1.775000 
1 1 1   21   12   37 o   54.880   0.5716   54.340   0.8390   55.420   0.7765 -1.088000 1.143000 
1 1 1   21   12   38 o   33.630   0.6641   34.330   0.9288   32.930   0.9493 1.399000 1.328000 
1 1 1   21   12   39 o   41.750   0.5655   41.160   0.8093   42.330   0.7901 -1.169000 1.131000 
1 1 1   21   12   40 o   7.5800   2.0130   8.6430   2.9550   6.5180   2.7350 2.126000 4.027000 
1 1 1   21   12   41 o   22.720   0.9887   22.670   1.4210   22.760   1.3750 -0.9172000E-01 1.977000 
1 1 1   21   12   42 o   26.660   0.8389   26.000   1.2250   27.320   1.1460 -1.328000 1.678000 
1 1 1   21   12   43 o   39.750   0.6685   40.770   0.9953   38.730   0.8928 2.040000 1.337000 
1 1 1   21   12   44 o   31.510   0.7479   31.470   1.0680   31.550   1.0480 -0.7968000E-01 1.496000 
1 1 1   21   12   45 o   26.320   0.8636   26.360   1.2270   26.290   1.2160 0.6768000E-01 1.727000 
1 1 1   21   12   46 o   11.160   1.9370   9.7810   2.9550   12.540   2.5060 -2.762000 3.875000 
1 1 1   21   12   47 o   34.380   0.6731   35.620   1.0250   33.140   0.8728 2.483000 1.346000 
1 1 1   21   12   48 o   15.010   1.3620   14.850   2.0460   15.170   1.7990 -0.3117000 2.725000 
1 1 1   21   12   49 o   12.220   1.6420   10.570   2.7400   13.870   1.8110 -3.297000 3.284000 
1 1 1   21   12   50 o   13.250   1.6380   9.3480   2.8350   17.160   1.6420 -7.813000 3.276000 
1 1 1   21   12   51 o   13.300   1.6000   12.300   2.4340   14.300   2.0780 -2.009000 3.201000 
1 1 1   21   12   52 o   5.3840   2.3960  ?   ?    5.3840   2.3960      ?      ? 
1 1 1   21   12   53 o   13.540   1.6370   11.970   2.7750   15.110   1.7360 -3.146000 3.273000 
1 1 1   21   12   54 o   10.280   1.8080   10.340   2.6130   10.210   2.5000 0.1393000 3.616000 
1 1 1   21   12   55 o   18.410   1.0390   19.920   1.3620   16.900   1.5680 3.016000 2.077000 
1 1 1   21   12   56 f   17.280   1.1180   18.660   1.5350   15.910   1.6280 2.748000 2.237000 
1 1 1   21   12   57 o   9.0870   1.7750   11.020   2.3760   7.1560   2.6380 3.863000 3.550000 
1 1 1   21   12   58 o   5.4430   1.6200   6.4770   2.4980   4.4080   2.0630 2.069000 3.240000 
1 1 1   21   12   59 o   11.250   1.6010   12.270   2.3500   10.240   2.1760 2.029000 3.203000 
1 1 1   21   13    0 o  127.200   0.8764  127.200   0.8764  127.200   0.8764 0.000000 0.000000 
1 1 1   21   13    1 o  151.300   0.7125  151.500   1.0090  151.000   1.0060 0.4980000 1.425000 
1 1 1   21   13    2 o  102.900   0.5371  102.400   0.7549  103.300   0.7641 -0.9362000 1.074000 
1 1 1   21   13    3 o   50.400   0.5176   49.480   0.7454   51.330   0.7183 -1.854000 1.035000 
1 1 1   21   13    4 o  161.700   0.7548  161.800   1.0690  161.700   1.0660 0.9827000E-01 1.510000 
1 1 1   21   13    5 o   75.310   0.4737   75.870   0.6778   74.750   0.6620 1.119000 0.9474000 
1 1 1   21   13    6 o  111.400   0.5615  111.900   0.7970  110.900   0.7912 1.007000 1.123000 
1 1 1   21   13    7 o   39.590   0.5831   39.910   0.8303   39.270   0.8188 0.6355000 1.166000 
1 1 1   21   13    8 o  236.200   1.0720  236.500   1.5180  235.800   1.5130 0.7485000 2.143000 
1 1 1   21   13    9 o  203.400   0.9305  204.600   1.3230  202.300   1.3080 2.313000 1.861000 
1 1 1   21   13   10 f  145.700   0.6910  146.400   0.9835  145.000   0.9708 1.345000 1.382000 
1 1 1   21   13   11 f  118.200   0.6795  119.100   0.9696  117.400   0.9523 1.707000 1.359000 
1 1 1   21   13   12 o  263.200   1.1880  263.600   1.6850  262.700   1.6770 0.8861000 2.377000 
1 1 1   21   13   13 o  109.700   0.5571  110.800   0.7977  108.600   0.7779 2.284000 1.114000 
1 1 1   21   13   14 f   51.530   0.5623   52.710   0.7183   50.350   0.8652 2.359000 1.125000 
1 1 1   21   13   15 o  118.400   0.6327  118.300   0.9570  118.400   0.8281 -0.1004000 1.265000 
1 1 1   21   13   16 o  109.100   0.5545  108.700   0.7854  109.400   0.7830 -0.6829000 1.109000 
1 1 1   21   13   17 o  111.100   0.5621  111.900   0.8046  110.300   0.7852 1.672000 1.124000 
1 1 1   21   13   18 o   18.240   1.1830   18.830   1.6880   17.640   1.6560 1.182000 2.365000 
1 1 1   21   13   19 o   66.310   0.4650   67.830   0.6676   64.790   0.6474 3.043000 0.9300000 
1 1 1   21   13   20 o  115.700   0.5719  116.700   0.8171  114.800   0.8004 1.892000 1.144000 
1 1 1   21   13   21 o   69.960   0.4572   71.360   0.6575   68.560   0.6355 2.804000 0.9144000 
1 1 1   21   13   22 o   33.650   0.6270   33.200   0.9334   34.110   0.8373 -0.9116000 1.254000 
1 1 1   21   13   23 o   39.680   0.5539   41.490   0.7979   37.880   0.7683 3.613000 1.108000 
1 1 1   21   13   24 o   32.660   0.6331   31.630   0.9483   33.700   0.8390 -2.073000 1.266000 
1 1 1   21   13   25 o   80.550   0.4666   81.040   0.6662   80.060   0.6534 0.9822000 0.9332000 
1 1 1   21   13   26 f   15.010   1.3720   14.470   2.0740   15.540   1.7990 -1.073000 2.745000 
1 1 1   21   13   27 o   63.150   0.4559   63.670   0.6606   62.630   0.6285 1.043000 0.9118000 
1 1 1   21   13   28 o   51.020   0.5644   50.710   0.8054   51.330   0.7907 -0.6279000 1.129000 
1 1 1   21   13   29 o   71.510   0.4642   71.210   0.6652   71.800   0.6475 -0.5994000 0.9283000 
1 1 1   21   13   30 o   16.530   1.2340   17.090   1.7480   15.970   1.7430 1.112000 2.468000 
1 1 1   21   13   31 o   69.220   0.4784   68.790   0.6844   69.660   0.6685 -0.8778000 0.9568000 
1 1 1   21   13   32 o   71.220   0.4733   71.320   0.6832   71.130   0.6551 0.1907000 0.9466000 
1 1 1   21   13   33 o   58.320   0.5370   58.290   0.8358   58.350   0.6746 -0.5343000E-01 1.074000 
1 1 1   21   13   34 o   22.650   1.0050   22.400   1.5360   22.900   1.2970 -0.4941000 2.010000 
1 1 1   21   13   35 o   43.120   0.6025   43.310   0.9223   42.940   0.7754 0.3720000 1.205000 
1 1 1   21   13   36 f   21.680   1.0460   22.180   1.5190   21.170   1.4390 1.010000 2.092000 
1 1 1   21   13   37 o   72.270   0.4797   72.280   0.6814   72.270   0.6755 0.3693000E-02 0.9595000 
1 1 1   21   13   38 o   26.560   0.8345   26.970   1.1970   26.150   1.1630 0.8143000 1.669000 
1 1 1   21   13   39 o   67.000   0.4796   66.360   0.6799   67.640   0.6768 -1.275000 0.9593000 
1 1 1   21   13   40 o   17.440   1.3010   15.660   2.0240   19.220   1.6360 -3.557000 2.603000 
1 1 1   21   13   41 o   50.630   0.5289   49.970   0.7575   51.290   0.7384 -1.326000 1.058000 
1 1 1   21   13   42 o   54.920   0.5199   54.850   0.7355   54.990   0.7351 -0.1393000 1.040000 
1 1 1   21   13   43 o   28.780   0.8249   29.670   1.1440   27.900   1.1890 1.766000 1.650000 
1 1 1   21   13   44 o   13.470   1.6610   11.340   2.7800   15.600   1.8200 -4.258000 3.322000 
1 1 1   21   13   45 o   15.530   1.3810   15.450   2.0790   15.600   1.8170 -0.1457000 2.761000 
1 1 1   21   13   46 o   18.950   1.1300   19.660   1.6460   18.240   1.5480 1.422000 2.260000 
1 1 1   21   13   47 o   8.8860   2.0610   8.6810   2.9290   9.0910   2.9010 -0.4100000 4.123000 
1 1 1   21   13   48 o   23.310   0.9055   23.530   1.3000   23.090   1.2610 0.4371000 1.811000 
1 1 1   21   13   49 o   6.9490   1.9060   8.1090   2.8550   5.7890   2.5260 2.320000 3.812000 
1 1 1   21   13   50 o   13.060   1.8660   13.900   2.4970   12.220   2.7740 1.677000 3.732000 
1 1 1   21   13   51 o   17.280   1.2460   16.400   1.8400   18.160   1.6810 -1.760000 2.492000 
1 1 1   21   13   52 o   15.140   1.5410   21.730   1.3480   8.5530   2.7720 13.18000 3.082000 
1 1 1   21   13   53 o   8.3130   1.8840   6.8330   2.7450   9.7930   2.5800 -2.960000 3.768000 
1 1 1   21   13   54 o   8.9270   1.8010   11.360   2.4550   6.4940   2.6370 4.865000 3.603000 
1 1 1   21   13   55 o   6.9030   1.8990   6.5070   2.6530   7.2990   2.7180 -0.7920000 3.798000 
1 1 1   21   13   56 o   7.7990   1.9930   7.2760   2.7200   8.3220   2.9140 -1.046000 3.986000 
1 1 1   21   13   57 o   10.150   1.7530   9.4260   2.5870   10.880   2.3670 -1.452000 3.507000 
1 1 1   21   13   58 f   6.0220   1.6530   7.6760   2.5820   4.3690   2.0630 3.308000 3.305000 
1 1 1   21   13   59 o   6.2860   1.8370   7.3540   2.8050   5.2180   2.3720 2.136000 3.674000 
1 1 1   21   14    0 o  154.400   1.0240  154.400   1.0240  154.400   1.0240 0.000000 0.000000 
1 1 1   21   14    1 o   91.570   0.5506   91.360   0.8387   91.780   0.7135 -0.4275000 1.101000 
1 1 1   21   14    2 o  162.500   0.7593  162.100   1.0710  162.900   1.0770 -0.8464000 1.519000 
1 1 1   21   14    3 o  275.400   1.2430  275.500   1.7590  275.300   1.7580 0.1304000 2.487000 
1 1 1   21   14    4 o  126.100   0.6179  125.800   0.8738  126.400   0.8741 -0.6667000 1.236000 
1 1 1   21   14    5 f  135.300   0.6486  135.200   0.9176  135.500   0.9170 -0.3477000 1.297000 
1 1 1   21   14    6 o  107.300   0.5513  106.500   0.7746  108.100   0.7845 -1.529000 1.103000 
1 1 1   21   14    7 o   73.080   0.5243   73.170   0.7859   72.990   0.6940 0.1775000 1.049000 
1 1 1   21   14    8 o  111.300   0.5676  110.800   0.7971  111.800   0.8084 -1.084000 1.135000 
1 1 1   21   14    9 o   55.900   0.5477   55.880   0.8200   55.920   0.7264 -0.3443000E-01 1.095000 
1 1 1   21   14   10 o  104.700   0.5455  104.900   0.7746  104.500   0.7682 0.3464000 1.091000 
1 1 1   21   14   11 f   62.570   0.4868   62.260   0.6994   62.890   0.6773 -0.6311000 0.9735000 
1 1 1   21   14   12 o  234.700   1.0650  233.800   1.5010  235.700   1.5110 -1.905000 2.130000 
1 1 1   21   14   13 o  111.400   0.6567  110.900   0.9212  112.000   0.9362 -1.178000 1.313000 
1 1 1   21   14   14 o  100.900   0.6130  101.700   0.8804  100.200   0.8532 1.574000 1.226000 
1 1 1   21   14   15 o   83.590   0.5005   83.640   0.7200   83.540   0.6954 0.1090000 1.001000 
1 1 1   21   14   16 o  164.900   0.7677  165.200   1.0890  164.600   1.0820 0.5733000 1.535000 
1 1 1   21   14   17 o   18.220   1.3610   22.320   1.6150   14.110   2.1910 8.205000 2.722000 
1 1 1   21   14   18 o   82.300   0.4844   83.090   0.6975   81.510   0.6724 1.585000 0.9688000 
1 1 1   21   14   19 o   88.290   0.4911   89.690   0.7084   86.890   0.6804 2.801000 0.9822000 
1 1 1   21   14   20 o   40.840   0.5601   41.670   0.8133   40.020   0.7704 1.651000 1.120000 
1 1 1   21   14   21 o   28.280   0.7555   28.620   1.0860   27.940   1.0510 0.6722000 1.511000 
1 1 1   21   14   22 o   51.810   0.4840   52.780   0.6959   50.840   0.6729 1.938000 0.9680000 
1 1 1   21   14   23 o   42.500   0.5356   43.580   0.7645   41.420   0.7503 2.159000 1.071000 
1 1 1   21   14   24 o   35.020   0.6129   35.530   0.8856   34.510   0.8475 1.028000 1.226000 
1 1 1   21   14   25 f   19.820   1.0470   20.350   1.4700   19.290   1.4920 1.061000 2.094000 
1 1 1   21   14   26 o   29.430   0.7156   28.900   1.0390   29.970   0.9842 -1.070000 1.431000 
1 1 1   21   14   27 f   54.670   0.4785   55.650   0.6928   53.690   0.6604 1.960000 0.9571000 
1 1 1   21   14   28 o   49.960   0.8235   49.960   0.8235  ?   ?       ?      ? 
1 1 1   21   14   29 o   51.130   0.4989   51.140   0.7191   51.130   0.6918 0.7153000E-02 0.9978000 
1 1 1   21   14   30 o   42.080   0.5595   42.320   0.8117   41.850   0.7702 0.4724000 1.119000 
1 1 1   21   14   31 o   32.630   0.7387   30.380   1.1650   34.870   0.9084 -4.490000 1.477000 
1 1 1   21   14   32 o   15.430   1.5340   14.660   2.5160   16.200   1.7550 -1.540000 3.067000 
1 1 1   21   14   33 o   28.100   0.9770   28.850   1.6070   27.360   1.1120 1.495000 1.954000 
1 1 1   21   14   34 o   37.190   0.5921   37.660   0.8339   36.730   0.8409 0.9272000 1.184000 
1 1 1   21   14   35 o   12.790   1.8070   13.350   2.6820   12.220   2.4220 1.134000 3.613000 
1 1 1   21   14   36 o   20.330   1.0790   18.160   1.7050   22.500   1.3240 -4.338000 2.158000 
1 1 1   21   14   37 o   43.980   0.5632   43.970   0.8018   43.980   0.7911 -0.7820000E-02 1.126000 
1 1 1   21   14   38 o   19.110   1.1760   18.310   1.7320   19.900   1.5920 -1.594000 2.352000 
1 1 1   21   14   39 o   57.100   0.5015   56.660   0.7223   57.540   0.6960 -0.8790000 1.003000 
1 1 1   21   14   40 o   41.550   0.6498   39.440   1.0050   43.670   0.8245 -4.230000 1.300000 
1 1 1   21   14   41 o   41.740   0.5943   41.500   0.8397   41.980   0.8411 -0.4823000 1.189000 
1 1 1   21   14   42 o   8.8350   2.0650   8.6260   3.0240   9.0450   2.8120 -0.4187000 4.129000 
1 1 1   21   14   43 f   22.500   1.0530   21.810   1.5590   23.180   1.4160 -1.377000 2.106000 
1 1 1   21   14   44 f   21.650   1.1480   20.280   1.9130   23.010   1.2690 -2.728000 2.296000 
1 1 1   21   14   45 o   16.460   1.2990   16.800   1.8830   16.120   1.7880 0.6777000 2.597000 
1 1 1   21   14   46 o   5.9930   1.8430   7.2840   2.8930   4.7020   2.2850 2.583000 3.686000 
1 1 1   21   14   47 o   20.990   1.0430   21.000   1.4860   20.980   1.4630 0.2407000E-01 2.086000 
1 1 1   21   14   48 o   8.7050   2.0000   9.9970   2.8360   7.4120   2.8220 2.586000 4.000000 
1 1 1   21   14   49 f   20.010   1.0390   19.150   1.5690   20.860   1.3620 -1.710000 2.078000 
1 1 1   21   14   50 o   7.1360   1.9440   8.5850   2.8860   5.6870   2.6050 2.898000 3.888000 
1 1 1   21   14   51 o   14.850   1.4470   14.710   2.0930   14.990   1.9990 -0.2790000 2.894000 
1 1 1   21   14   52 o   20.690   1.2460   24.490   1.3880   16.900   2.0690 7.590000 2.491000 
1 1 1   21   14   53 o   9.2610   1.9620   9.3620   2.8100   9.1600   2.7380 0.2013000 3.923000 
1 1 1   21   14   54 o   21.710   0.9467   21.930   1.2930   21.490   1.3830 0.4344000 1.893000 
1 1 1   21   14   55 o   11.000   2.1050   11.630   3.2130   10.380   2.7200 1.254000 4.210000 
1 1 1   21   14   56 f   10.270   1.8430   10.970   2.4690   9.5740   2.7370 1.397000 3.686000 
1 1 1   21   14   57 o   8.8010   1.7050   6.2160   2.5200   11.390   2.2960 -5.170000 3.410000 
1 1 1   21   14   58 o   19.920   0.9283   20.350   1.3730   19.480   1.2500 0.8734000 1.857000 
1 1 1   21   15    0 o  190.600   1.2400  190.600   1.2400  190.600   1.2400 0.000000 0.000000 
1 1 1   21   15    1 o  119.700   0.5952  119.700   0.8391  119.800   0.8445 -0.1179000 1.190000 
1 1 1   21   15    2 o  196.200   0.9023  196.600   1.2780  195.900   1.2740 0.6667000 1.805000 
1 1 1   21   15    3 o  217.100   0.9915  218.100   1.4080  216.200   1.3960 1.983000 1.983000 
1 1 1   21   15    4 o  161.200   0.7558  161.700   1.0720  160.700   1.0650 0.9976000 1.512000 
1 1 1   21   15    5 o  114.400   0.5828  114.200   0.8263  114.600   0.8221 -0.3885000 1.166000 
1 1 1   21   15    6 o  105.000   0.5508  105.200   0.7857  104.900   0.7722 0.3710000 1.102000 
1 1 1   21   15    7 o   85.470   0.5504   84.380   0.7218   86.550   0.8312 -2.163000 1.101000 
1 1 1   21   15    8 o   40.460   0.7147   41.440   1.0210   39.480   1.0010 1.954000 1.429000 
1 1 1   21   15    9 o   65.900   0.6609   65.260   0.8379   66.550   1.0220 -1.297000 1.322000 
1 1 1   21   15   10 o  104.600   0.5490  105.000   0.7813  104.200   0.7715 0.8488000 1.098000 
1 1 1   21   15   11 o   71.250   0.5284   70.210   0.7028   72.280   0.7892 -2.071000 1.057000 
1 1 1   21   15   12 o  111.000   0.5652  111.200   0.8029  110.800   0.7957 0.3798000 1.130000 
1 1 1   21   15   13 o   90.200   0.5838   89.360   0.8303   91.040   0.8207 -1.681000 1.168000 
1 1 1   21   15   14 o   82.650   0.4981   83.370   0.7190   81.920   0.6897 1.453000 0.9963000 
1 1 1   21   15   15 o  144.100   0.7415  144.800   0.9749  143.400   1.1180 1.383000 1.483000 
1 1 1   21   15   16 o   71.040   0.5721   71.720   0.8256   70.360   0.7922 1.366000 1.144000 
1 1 1   21   15   17 o   58.120   0.4873   58.390   0.7023   57.840   0.6759 0.5496000 0.9747000 
1 1 1   21   15   18 o   78.010   0.4788   77.870   0.6888   78.150   0.6652 -0.2724000 0.9576000 
1 1 1   21   15   19 o  101.200   0.5272  102.100   0.7519  100.300   0.7391 1.756000 1.054000 
1 1 1   21   15   20 o   48.910   0.5152   50.020   0.7431   47.800   0.7140 2.217000 1.030000 
1 1 1   21   15   21 o   66.750   0.4598   67.550   0.6664   65.940   0.6336 1.610000 0.9195000 
1 1 1   21   15   22 o   55.500   0.4786   56.240   0.6936   54.760   0.6598 1.480000 0.9573000 
1 1 1   21   15   23 f   60.050   0.4689   60.620   0.6745   59.470   0.6516 1.154000 0.9378000 
1 1 1   21   15   24 f   60.320   0.4652   60.230   0.6717   60.400   0.6437 -0.1640000 0.9304000 
1 1 1   21   15   25 o   52.160   0.4922   52.620   0.7134   51.700   0.6784 0.9191000 0.9844000 
1 1 1   21   15   26 o   8.2590   2.0110   8.9200   2.9130   7.5980   2.7730 1.323000 4.022000 
1 1 1   21   15   27 o   37.380   0.6111   36.700   0.8986   38.060   0.8285 -1.360000 1.222000 
1 1 1   21   15   28 o   84.650   0.5250   85.880   0.7961   83.430   0.6848 2.447000 1.050000 
1 1 1   21   15   29 o   75.160   0.5101   75.500   0.7763   74.820   0.6621 0.6730000 1.020000 
1 1 1   21   15   30 o   60.880   0.5091   60.160   0.7657   61.590   0.6711 -1.434000 1.018000 
1 1 1   21   15   31 f   49.180   0.5113   49.460   0.7057   48.900   0.7401 0.5612000 1.023000 
1 1 1   21   15   32 o   29.240   0.9427   37.800   1.2240   20.680   1.4340 17.12000 1.885000 
1 1 1   21   15   33 f   54.860   0.4900   55.190   0.6921   54.530   0.6936 0.6626000 0.9799000 
1 1 1   21   15   34 o   51.640   0.5742   52.220   0.7975   51.050   0.8263 1.176000 1.148000 
1 1 1   21   15   35 o   35.820   0.7361   35.550   1.0360   36.080   1.0460 -0.5333000 1.472000 
1 1 1   21   15   36 o   23.950   1.0530   22.380   1.6860   25.520   1.2620 -3.144000 2.106000 
1 1 1   21   15   37 o   13.740   1.7030   12.130   2.6740   15.350   2.1110 -3.223000 3.406000 
1 1 1   21   15   38 o   34.370   0.6945   34.170   0.9773   34.570   0.9871 -0.3980000 1.389000 
1 1 1   21   15   39 o   40.680   0.6106   40.910   0.8577   40.460   0.8692 0.4513000 1.221000 
1 1 1   21   15   40 o   49.640   0.5208   49.330   0.7817   49.950   0.6882 -0.6184000 1.042000 
1 1 1   21   15   41 o   14.120   1.5910   13.400   2.4620   14.840   2.0150 -1.445000 3.181000 
1 1 1   21   15   42 o   12.530   1.9710   11.080   3.1430   13.980   2.3800 -2.900000 3.943000 
1 1 1   21   15   43 o   12.140   1.9080   10.890   2.9020   13.390   2.4780 -2.494000 3.816000 
1 1 1   21   15   44 o   30.410   0.7765   30.070   1.1350   30.750   1.0600 -0.6798000 1.553000 
1 1 1   21   15   45 o   39.260   0.6424   39.740   0.9216   38.780   0.8951 0.9611000 1.285000 
1 1 1   21   15   46 o   25.400   0.9585   25.680   1.2630   25.110   1.4420 0.5788000 1.917000 
1 1 1   21   15   47 o   17.320   1.2610   18.430   1.6920   16.200   1.8710 2.229000 2.523000 
1 1 1   21   15   48 o   13.840   1.5940   12.290   2.4840   15.390   1.9970 -3.098000 3.188000 
1 1 1   21   15   49 o   17.400   1.3750   17.200   2.1950   17.590   1.6570 -0.3947000 2.750000 
1 1 1   21   15   50 o   5.3000   1.7090   5.4300   2.4690   5.1700   2.3630 0.2609000 3.418000 
1 1 1   21   15   51 o   12.260   1.3000   4.1940   2.0940   20.320   1.5420 -16.13000 2.600000 
1 1 1   21   15   52 o   12.050   1.7290   5.8840   2.7950   18.220   2.0360 -12.34000 3.459000 
1 1 1   21   15   53 o   8.9300   1.7960   11.950   2.5240   5.9150   2.5560 6.031000 3.592000 
1 1 1   21   15   54 o   12.620   1.9800   13.020   2.9250   12.220   2.6680 0.7921000 3.959000 
1 1 1   21   15   55 o   9.0220   2.0990   8.6740   3.0870   9.3690   2.8440 -0.6951000 4.198000 
1 1 1   21   15   56 o   6.2750   1.7920   4.8310   2.2520   7.7180   2.7870 -2.887000 3.583000 
1 1 1   21   15   57 o   12.780   1.4590   13.760   1.8900   11.800   2.2240 1.963000 2.918000 
1 1 1   21   15   58 o   8.2630   1.8530   7.6320   2.6320   8.8950   2.6090 -1.262000 3.706000 
1 1 1   21   16    0 o  215.500   1.3910  215.500   1.3910  215.500   1.3910 0.000000 0.000000 
1 1 1   21   16    1 o   99.010   0.5432   99.100   0.7720   98.920   0.7643 0.1771000 1.086000 
1 1 1   21   16    2 o  268.400   1.2140  268.400   1.7170  268.500   1.7160 -0.8102000E-01 2.427000 
1 1 1   21   16    3 o  220.000   1.0040  220.000   1.4210  219.900   1.4200 0.5801000E-01 2.009000 
1 1 1   21   16    4 o  159.300   0.7512  159.700   1.0660  159.000   1.0590 0.6434000 1.502000 
1 1 1   21   16    5 o  118.300   0.6862  117.900   0.9678  118.600   0.9729 -0.6444000 1.372000 
1 1 1   21   16    6 o   16.540   1.5990   18.910   1.9390   14.170   2.5420 4.738000 3.197000 
1 1 1   21   16    7 o  118.200   0.5927  116.900   0.8308  119.500   0.8456 -2.648000 1.185000 
1 1 1   21   16    8 o   50.060   0.5463   49.150   0.7777   50.980   0.7676 -1.830000 1.093000 
1 1 1   21   16    9 o   89.240   0.5112   89.630   0.7261   88.850   0.7197 0.7774000 1.022000 
1 1 1   21   16   10 o   64.750   0.4913   65.500   0.6948   64.000   0.6948 1.497000 0.9826000 
1 1 1   21   16   11 f  111.600   0.5684  111.300   0.8045  112.000   0.8032 -0.7079000 1.137000 
1 1 1   21   16   12 o   36.810   0.6723   37.060   0.9859   36.560   0.9143 0.5004000 1.345000 
1 1 1   21   16   13 o   48.640   0.5635   49.830   0.7961   47.460   0.7978 2.377000 1.127000 
1 1 1   21   16   14 o   73.350   0.6013   71.690   0.9775   75.000   0.7004 -3.319000 1.203000 
1 1 1   21   16   15 o  119.700   0.5954  120.600   0.8503  118.900   0.8336 1.665000 1.191000 
1 1 1   21   16   16 o   47.160   0.5478   47.660   0.8023   46.660   0.7461 0.9985000 1.096000 
1 1 1   21   16   17 f   49.850   0.5277   50.140   0.7873   49.550   0.7030 0.5907000 1.055000 
1 1 1   21   16   18 o   78.950   0.4784   79.290   0.6796   78.610   0.6734 0.6838000 0.9568000 
1 1 1   21   16   19 o   31.160   0.7222   30.380   1.0760   31.940   0.9635 -1.558000 1.444000 
1 1 1   21   16   20 o   13.930   1.6520   11.730   2.7410   16.120   1.8470 -4.389000 3.305000 
1 1 1   21   16   21 o  102.000   0.5299  102.700   0.7565  101.400   0.7422 1.321000 1.060000 
1 1 1   21   16   22 o   11.540   1.8160   9.4710   2.9100   13.610   2.1720 -4.141000 3.631000 
1 1 1   21   16   23 f   27.410   0.8009   28.130   1.1580   26.700   1.1060 1.431000 1.602000 
1 1 1   21   16   24 o   47.040   0.5273   46.580   0.7743   47.490   0.7158 -0.9150000 1.055000 
1 1 1   21   16   25 o   85.900   0.4908   86.290   0.7015   85.510   0.6866 0.7779000 0.9816000 
1 1 1   21   16   26 o   41.770   0.6647   39.840   0.9931   43.710   0.8838 -3.866000 1.329000 
1 1 1   21   16   27 o   34.960   0.7453   33.930   1.0860   36.000   1.0210 -2.071000 1.491000 
1 1 1   21   16   28 o   72.880   0.4666   73.110   0.6596   72.650   0.6602 0.4634000 0.9332000 
1 1 1   21   16   29 o   20.060   1.0480   19.740   1.4780   20.380   1.4850 -0.6468000 2.095000 
1 1 1   21   16   30 o   43.940   0.5431   43.090   0.7667   44.780   0.7694 -1.690000 1.086000 
1 1 1   21   16   31 o   42.280   0.5621   42.120   0.7960   42.440   0.7939 -0.3244000 1.124000 
1 1 1   21   16   32 o   31.750   0.6985   32.740   0.9443   30.760   1.0300 1.979000 1.397000 
1 1 1   21   16   33 o   17.170   1.2480   16.010   1.8740   18.330   1.6490 -2.320000 2.496000 
1 1 1   21   16   34 o   51.830   0.5134   51.520   0.7272   52.140   0.7251 -0.6184000 1.027000 
1 1 1   21   16   35 o   19.000   1.6470   19.270   2.3770   18.730   2.2800 0.5433000 3.294000 
1 1 1   21   16   36 o   47.830   0.5494   47.580   0.7627   48.090   0.7911 -0.5103000 1.099000 
1 1 1   21   16   37 o   64.810   0.4631   64.730   0.6899   64.890   0.6180 -0.1570000 0.9262000 
1 1 1   21   16   38 o   7.0320   1.9100   8.9690   3.0050   5.0950   2.3600 3.875000 3.821000 
1 1 1   21   16   39 o   17.390   1.2850   17.310   1.8480   17.460   1.7860 -0.1463000 2.570000 
1 1 1   21   16   40 o   14.300   1.5040   14.270   2.2300   14.330   2.0170 -0.6306000E-01 3.007000 
1 1 1   21   16   41 o   47.140   0.5755   46.540   0.8142   47.730   0.8136 -1.196000 1.151000 
1 1 1   21   16   42 o   37.210   0.6742   37.190   0.9618   37.230   0.9451 -0.3411000E-01 1.348000 
1 1 1   21   16   43 o   41.030   0.7141   40.860   1.0330   41.200   0.9863 -0.3440000 1.428000 
1 1 1   21   16   44 o   17.380   1.3500   16.800   1.9890   17.950   1.8250 -1.153000 2.700000 
1 1 1   21   16   45 o   23.100   1.1330   21.360   1.8240   24.840   1.3440 -3.486000 2.266000 
1 1 1   21   16   46 o   50.470   0.5800   50.590   0.8812   50.340   0.7545 0.2421000 1.160000 
1 1 1   21   16   47 o   14.030   1.6490   16.150   1.9220   11.900   2.6810 4.245000 3.299000 
1 1 1   21   16   48 o   10.670   1.9740   11.090   2.7720   10.250   2.8100 0.8334000 3.948000 
1 1 1   21   16   49 o   21.940   1.0330   21.760   1.5570   22.120   1.3570 -0.3590000 2.065000 
1 1 1   21   16   50 o   16.160   1.3040   17.440   1.7130   14.880   1.9660 2.569000 2.608000 
1 1 1   21   16   51 o   12.920   2.2420   15.480   3.2610   10.350   3.0770 5.131000 4.483000 
1 1 1   21   16   52 o   13.030   1.7000   13.150   2.3700   12.910   2.4370 0.2407000 3.399000 
1 1 1   21   16   53 o   15.810   1.3280   15.360   2.0030   16.260   1.7440 -0.9046000 2.656000 
1 1 1   21   16   54 o   15.840   1.5490   12.490   2.6180   19.190   1.6550 -6.706000 3.097000 
1 1 1   21   16   55 o   11.260   1.8070   10.290   2.6870   12.230   2.4170 -1.938000 3.614000 
1 1 1   21   16   56 o   15.040   1.2870   14.050   1.9480   16.030   1.6810 -1.979000 2.573000 
1 1 1   21   16   57 o   8.3040   1.7730   6.4200   2.5670   10.190   2.4460 -3.767000 3.546000 
1 1 1   21   16   58 o   7.1500   1.7320   9.1860   2.5960   5.1140   2.2920 4.072000 3.463000 
1 1 1   21   17    0 o  184.400   1.2060  184.400   1.2060  184.400   1.2060 0.000000 0.000000 
1 1 1   21   17    1 o   27.830   0.9282   26.570   1.3880   29.090   1.2320 -2.514000 1.856000 
1 1 1   21   17    2 o  308.400   1.3890  308.500   1.9660  308.200   1.9630 0.2885000 2.778000 
1 1 1   21   17    3 o  221.000   1.0090  220.000   1.4210  222.000   1.4330 -2.014000 2.018000 
1 1 1   21   17    4 o   83.630   0.5182   83.250   0.7311   84.000   0.7345 -0.7547000 1.036000 
1 1 1   21   17    5 o  149.400   0.7109  148.500   1.0020  150.300   1.0080 -1.806000 1.422000 
1 1 1   21   17    6 o   95.440   0.5288   94.570   0.7416   96.310   0.7541 -1.743000 1.058000 
1 1 1   21   17    7 o  180.100   0.8353  179.100   1.1750  181.000   1.1870 -1.887000 1.671000 
1 1 1   21   17    8 f  110.100   0.6151  109.400   0.9280  110.700   0.8076 -1.249000 1.230000 
1 1 1   21   17    9 o  102.500   0.5929  101.900   0.7770  103.100   0.8958 -1.205000 1.186000 
1 1 1   21   17   10 o   51.060   0.5447   50.880   0.7836   51.250   0.7569 -0.3739000 1.089000 
1 1 1   21   17   11 o  100.200   0.5415   99.810   0.7691  100.500   0.7625 -0.6829000 1.083000 
1 1 1   21   17   12 o   72.770   0.5021   72.790   0.7232   72.750   0.6968 0.4167000E-01 1.004000 
1 1 1   21   17   13 f   5.5620   1.7810   6.6160   2.8030   4.5070   2.1960 2.109000 3.561000 
1 1 1   21   17   14 o   21.730   1.0720   21.340   1.5950   22.130   1.4320 -0.7921000 2.143000 
1 1 1   21   17   15 o  102.000   0.5404  102.400   0.7683  101.500   0.7601 0.8368000 1.081000 
1 1 1   21   17   16 o   40.030   0.6270   39.300   0.9159   40.760   0.8565 -1.460000 1.254000 
1 1 1   21   17   17 o   32.260   0.7767   32.840   1.0350   31.680   1.1580 1.153000 1.553000 
1 1 1   21   17   18 o  140.100   0.6677  140.700   0.9484  139.500   0.9402 1.226000 1.335000 
1 1 1   21   17   19 o   53.810   0.5044   54.590   0.7126   53.020   0.7142 1.565000 1.009000 
1 1 1   21   17   20 o   19.150   1.1390   21.430   1.4890   16.860   1.7250 4.572000 2.278000 
1 1 1   21   17   21 o   91.150   0.5031   91.950   0.7160   90.350   0.7069 1.595000 1.006000 
1 1 1   21   17   22 o   53.990   0.4905   53.960   0.6954   54.010   0.6920 -0.4826000E-01 0.9810000 
1 1 1   21   17   23 o  107.900   0.5936  107.700   0.8982  108.200   0.7764 -0.4911000 1.187000 
1 1 1   21   17   24 o   34.230   0.7163   33.700   1.1100   34.760   0.9057 -1.059000 1.433000 
1 1 1   21   17   25 o   32.070   0.7820   30.560   1.1660   33.580   1.0420 -3.026000 1.564000 
1 1 1   21   17   26 f   43.950   0.5480   44.620   0.7723   43.280   0.7777 1.340000 1.096000 
1 1 1   21   17   27 o   59.830   0.4704   59.680   0.6650   59.970   0.6654 -0.2920000 0.9408000 
1 1 1   21   17   28 o   62.280   0.4722   62.210   0.6633   62.360   0.6723 -0.1502000 0.9444000 
1 1 1   21   17   29 o   31.110   0.7074   31.180   0.9839   31.040   1.0170 0.1385000 1.415000 
1 1 1   21   17   30 o   11.130   1.8850   11.290   2.6580   10.960   2.6730 0.3308000 3.770000 
1 1 1   21   17   31 o   37.760   0.7177   36.610   1.0380   38.920   0.9920 -2.310000 1.435000 
1 1 1   21   17   32 o   27.600   0.7950   28.570   1.1090   26.640   1.1400 1.925000 1.590000 
1 1 1   21   17   33 o   43.170   0.5827   43.390   0.8047   42.940   0.8430 0.4491000 1.165000 
1 1 1   21   17   34 o   55.420   0.4821   55.460   0.7266   55.370   0.6339 0.9023000E-01 0.9642000 
1 1 1   21   17   35 o  104.200   0.5223  104.600   0.7766  103.900   0.6984 0.6540000 1.045000 
1 1 1   21   17   36 o   43.660   0.5477   43.990   0.8073   43.340   0.7403 0.6532000 1.095000 
1 1 1   21   17   37 o   44.540   0.5400   44.070   0.8120   45.010   0.7122 -0.9394000 1.080000 
1 1 1   21   17   38 o   13.290   1.7040   13.770   2.3650   12.810   2.4520 0.9671000 3.407000 
1 1 1   21   17   39 o   37.350   0.6600   36.740   0.9491   37.960   0.9174 -1.223000 1.320000 
1 1 1   21   17   40 o   21.060   1.1140   21.040   1.5990   21.090   1.5520 -0.4374000E-01 2.229000 
1 1 1   21   17   41 o   20.540   1.1770   19.030   1.8250   22.060   1.4880 -3.033000 2.355000 
1 1 1   21   17   42 o   19.570   1.3960   20.190   1.9180   18.950   2.0280 1.236000 2.791000 
1 1 1   21   17   43 o   43.260   0.6848   43.150   0.9689   43.370   0.9681 -0.2225000 1.370000 
1 1 1   21   17   44 o   15.790   1.4740   16.610   1.9910   14.980   2.1740 1.632000 2.948000 
1 1 1   21   17   45 o   23.830   1.1850   24.230   1.6940   23.420   1.6560 0.8155000 2.369000 
1 1 1   21   17   46 o   28.040   0.8469   26.820   1.2730   29.260   1.1170 -2.449000 1.694000 
1 1 1   21   17   47 o   26.230   0.8563   26.570   1.1940   25.890   1.2280 0.6812000 1.713000 
1 1 1   21   17   48 o   12.700   1.8250   10.090   2.9660   15.320   2.1280 -5.228000 3.650000 
1 1 1   21   17   49 o   8.0060   2.0960   8.0340   3.0400   7.9770   2.8880 0.5702000E-01 4.193000 
1 1 1   21   17   50 o   12.670   1.7280   9.5020   2.8670   15.840   1.9290 -6.338000 3.455000 
1 1 1   21   17   51 o   20.870   1.2930   17.510   1.8910   24.240   1.7650 -6.727000 2.587000 
1 1 1   21   17   52 o   6.1020   1.8930   5.9750   2.6390   6.2280   2.7130 -0.2535000 3.785000 
1 1 1   21   17   53 o   12.050   1.6990   13.190   2.3660   10.910   2.4380 2.276000 3.397000 
1 1 1   21   17   54 o   7.6740   1.9700   7.4640   2.8830   7.8830   2.6870 -0.4192000 3.941000 
1 1 1   21   17   55 o   5.9930   1.8090   5.8460   2.5520   6.1390   2.5650 -0.2939000 3.618000 
1 1 1   21   17   56 o   10.520   1.7900   10.440   2.5360   10.590   2.5260 -0.1451000 3.579000 
1 1 1   21   17   57 o   4.9340   1.5840   5.6800   2.4430   4.1870   2.0160 1.493000 3.167000 
1 1 1   21   18    0 o   69.470   0.7096   69.470   0.7096   69.470   0.7096 0.000000 0.000000 
1 1 1   21   18    1 o  140.200   0.6797  140.600   0.9632  139.700   0.9593 0.8408000 1.359000 
1 1 1   21   18    2 o  182.100   0.8459  181.900   1.1950  182.300   1.1970 -0.3587000 1.692000 
1 1 1   21   18    3 o  125.700   0.6263  125.400   0.8847  126.000   0.8868 -0.6719000 1.253000 
1 1 1   21   18    4 o   19.140   1.3680   17.480   2.1900   20.800   1.6390 -3.321000 2.736000 
1 1 1   21   18    5 o   72.520   0.5096   71.930   0.7342   73.110   0.7070 -1.183000 1.019000 
1 1 1   21   18    6 o   40.340   0.8160   43.090   1.2210   37.590   1.0830 5.508000 1.632000 
1 1 1   21   18    7 o   91.900   0.6092   91.560   0.8568   92.240   0.8663 -0.6747000 1.218000 
1 1 1   21   18    8 o   88.840   0.5219   89.330   0.7380   88.360   0.7383 0.9733000 1.044000 
1 1 1   21   18    9 o  119.000   0.6025  118.800   0.8514  119.100   0.8528 -0.2709000 1.205000 
1 1 1   21   18   10 o   68.230   0.5993   67.380   0.8455   69.070   0.8496 -1.689000 1.199000 
1 1 1   21   18   11 o  100.600   0.5466  100.500   0.7816  100.700   0.7644 -0.2002000 1.093000 
1 1 1   21   18   12 o   65.940   0.5093   65.080   0.7389   66.800   0.7012 -1.713000 1.019000 
1 1 1   21   18   13 o   84.520   0.5082   85.000   0.7309   84.030   0.7064 0.9701000 1.016000 
1 1 1   21   18   14 o   58.960   0.4970   58.640   0.7122   59.270   0.6933 -0.6353000 0.9939000 
1 1 1   21   18   15 f   92.820   0.5174   93.810   0.7406   91.840   0.7229 1.968000 1.035000 
1 1 1   21   18   16 o   37.490   0.6501   38.040   0.9463   36.940   0.8917 1.104000 1.300000 
1 1 1   21   18   17 o   36.250   0.6709   35.890   0.9714   36.610   0.9256 -0.7226000 1.342000 
1 1 1   21   18   18 o  136.400   0.6559  137.700   0.9384  135.000   0.9166 2.729000 1.312000 
1 1 1   21   18   19 o   85.810   0.4955   85.890   0.7040   85.730   0.6973 0.1639000 0.9909000 
1 1 1   21   18   20 o   57.650   0.5240   58.550   0.7882   56.750   0.6906 1.796000 1.048000 
1 1 1   21   18   21 o   56.190   0.5190   56.090   0.7867   56.300   0.6771 -0.2044000 1.038000 
1 1 1   21   18   22 o   51.550   0.4963   51.830   0.6937   51.270   0.7101 0.5677000 0.9927000 
1 1 1   21   18   23 o   84.390   0.4908   84.490   0.6950   84.290   0.6931 0.2005000 0.9815000 
1 1 1   21   18   24 o   24.370   0.8818   24.290   1.2400   24.440   1.2540 -0.1440000 1.764000 
1 1 1   21   18   25 o   27.780   0.8853   29.700   1.1690   25.870   1.3300 3.830000 1.771000 
1 1 1   21   18   26 o   35.560   0.6313   36.110   0.8860   35.010   0.8996 1.094000 1.263000 
1 1 1   21   18   27 o   32.900   0.6659   31.890   0.9721   33.910   0.9104 -2.012000 1.332000 
1 1 1   21   18   28 o   88.620   0.4994   88.890   0.7052   88.360   0.7074 0.5373000 0.9988000 
1 1 1   21   18   29 o   63.000   0.4843   62.770   0.6785   63.230   0.6912 -0.4664000 0.9686000 
1 1 1   21   18   30 o   15.670   1.3970   14.410   2.1250   16.940   1.8130 -2.530000 2.794000 
1 1 1   21   18   31 o   54.720   0.4761   54.580   0.7171   54.860   0.6264 -0.2823000 0.9522000 
1 1 1   21   18   32 o   42.260   0.5496   41.530   0.8276   42.990   0.7235 -1.457000 1.099000 
1 1 1   21   18   33 o   72.360   0.4940   72.160   0.6912   72.570   0.7060 -0.4155000 0.9880000 
1 1 1   21   18   34 o   51.010   0.5418   48.580   0.7796   53.450   0.7526 -4.867000 1.084000 
1 1 1   21   18   35 o   36.990   0.6510   37.410   0.9112   36.580   0.9299 0.8313000 1.302000 
1 1 1   21   18   36 o   25.250   0.9114   25.250   1.2670   25.240   1.3100 0.2174000E-02 1.823000 
1 1 1   21   18   37 o   41.480   0.6211   41.050   0.8931   41.910   0.8634 -0.8570000 1.242000 
1 1 1   21   18   38 o   12.330   1.8640   15.080   2.1970   9.5910   3.0110 5.486000 3.727000 
1 1 1   21   18   39 o   11.380   1.9990   12.090   2.7160   10.660   2.9340 1.430000 3.998000 
1 1 1   21   18   40 o   57.420   0.5194   57.440   0.7430   57.400   0.7260 0.4162000E-01 1.039000 
1 1 1   21   18   41 o   45.890   0.5978   46.120   0.8628   45.650   0.8277 0.4656000 1.196000 
1 1 1   21   18   42 o   43.160   0.7011   42.490   1.0210   43.830   0.9606 -1.338000 1.402000 
1 1 1   21   18   43 o   24.140   0.9737   24.470   1.3300   23.800   1.4220 0.6698000 1.947000 
1 1 1   21   18   44 o   45.860   0.5728   44.840   0.8285   46.880   0.7911 -2.045000 1.146000 
1 1 1   21   18   45 o   37.630   0.7798   37.490   1.0820   37.770   1.1230 -0.2762000 1.560000 
1 1 1   21   18   46 o   25.300   0.9076   24.340   1.3320   26.260   1.2330 -1.911000 1.815000 
1 1 1   21   18   47 o   6.0750   1.9000   6.1450   2.6980   6.0050   2.6760 0.1398000 3.800000 
1 1 1   21   18   48 o   13.880   1.9310   14.640   2.5190   13.120   2.9260 1.516000 3.861000 
1 1 1   21   18   49 o   16.670   1.3970   19.340   1.5720   14.000   2.3090 5.345000 2.793000 
1 1 1   21   18   50 o   22.720   1.0530   23.740   1.5810   21.700   1.3900 2.041000 2.105000 
1 1 1   21   18   51 o   15.680   1.5810   14.980   2.5680   16.380   1.8450 -1.395000 3.162000 
1 1 1   21   18   52 o   14.300   1.5990   14.080   2.2520   14.520   2.2720 -0.4440000 3.199000 
1 1 1   21   18   53 o   11.050   1.9320   12.310   2.5980   9.7930   2.8610 2.517000 3.864000 
1 1 1   21   18   54 o   13.020   1.5470   10.910   2.4870   15.140   1.8390 -4.225000 3.093000 
1 1 1   21   18   55 o   6.7030   1.8610   7.9280   2.8100   5.4780   2.4410 2.450000 3.723000 
1 1 1   21   18   56 o   6.1610   1.7340   4.5680   2.1630   7.7550   2.7100 -3.187000 3.468000 
1 1 1   21   18   57 o   5.9810   1.7020   4.3720   2.0900   7.5900   2.6870 -3.218000 3.404000 
1 1 1   21   19    0 o  145.400   0.9893  145.400   0.9893  145.400   0.9893 0.000000 0.000000 
1 1 1   21   19    1 o  201.800   0.9311  202.500   1.3220  201.100   1.3110 1.355000 1.862000 
1 1 1   21   19    2 o   70.150   0.5698   69.350   0.8743   70.960   0.7309 -1.612000 1.140000 
1 1 1   21   19    3 o   82.340   0.5270   83.220   0.7507   81.460   0.7398 1.759000 1.054000 
1 1 1   21   19    4 o  147.100   0.7046  147.500   0.9998  146.700   0.9932 0.8667000 1.409000 
1 1 1   21   19    5 o  106.600   0.6570  105.900   0.9203  107.300   0.9380 -1.463000 1.314000 
1 1 1   21   19    6 o  109.800   0.5804  109.900   0.8220  109.700   0.8197 0.2261000 1.161000 
1 1 1   21   19    7 o   82.730   0.6216   83.390   0.8832   82.070   0.8749 1.324000 1.243000 
1 1 1   21   19    8 o  152.200   0.7272  153.000   1.0340  151.400   1.0230 1.661000 1.454000 
1 1 1   21   19    9 f   81.720   0.5628   82.490   0.7378   80.960   0.8502 1.525000 1.126000 
1 1 1   21   19   10 o  151.400   0.7207  151.300   1.0190  151.500   1.0190 -0.2260000 1.441000 
1 1 1   21   19   11 o   79.460   0.5054   79.540   0.7156   79.380   0.7139 0.1620000 1.011000 
1 1 1   21   19   12 o   63.090   0.5155   62.150   0.7603   64.020   0.6964 -1.864000 1.031000 
1 1 1   21   19   13 o   96.880   0.6221   97.340   0.8867   96.410   0.8728 0.9274000 1.244000 
1 1 1   21   19   14 o   37.550   0.6596   38.370   0.9340   36.730   0.9315 1.640000 1.319000 
1 1 1   21   19   15 o   37.850   0.7330   37.520   1.1370   38.170   0.9257 -0.6515000 1.466000 
1 1 1   21   19   16 o   27.860   0.9360   27.640   1.4410   28.070   1.1940 -0.4226000 1.872000 
1 1 1   21   19   17 o   42.440   0.6509   42.550   1.0190   42.330   0.8096 0.2236000 1.302000 
1 1 1   21   19   18 o  101.300   0.5330  101.900   0.7552  100.700   0.7524 1.235000 1.066000 
1 1 1   21   19   19 o   28.670   0.7502   29.150   1.0650   28.190   1.0560 0.9591000 1.500000 
1 1 1   21   19   20 o   52.770   0.4950   52.230   0.6969   53.310   0.7031 -1.073000 0.9900000 
1 1 1   21   19   21 o   41.200   0.5823   40.700   0.8283   41.710   0.8187 -1.011000 1.165000 
1 1 1   21   19   22 o   38.720   0.6191   39.570   0.8612   37.870   0.8896 1.703000 1.238000 
1 1 1   21   19   23 o   48.690   0.5691   49.120   0.7452   48.250   0.8604 0.8683000 1.138000 
1 1 1   21   19   24 o   18.710   1.3280   19.070   1.8200   18.360   1.9350 0.7074000 2.656000 
1 1 1   21   19   25 o   52.220   0.5012   52.720   0.7005   51.730   0.7170 0.9918000 1.002000 
1 1 1   21   19   26 o   53.150   0.4956   53.170   0.6937   53.130   0.7081 0.3880000E-01 0.9913000 
1 1 1   21   19   27 o   65.880   0.4479   65.900   0.6692   65.860   0.5954 0.4131000E-01 0.8958000 
1 1 1   21   19   28 o   42.800   0.5340   42.690   0.7830   42.910   0.7264 -0.2216000 1.068000 
1 1 1   21   19   29 o   97.070   0.4995   97.970   0.7481   96.180   0.6622 1.798000 0.9990000 
1 1 1   21   19   30 o   30.510   0.7121   31.070   1.0520   29.940   0.9599 1.125000 1.424000 
1 1 1   21   19   31 o   34.090   0.6782   34.900   0.9390   33.290   0.9787 1.603000 1.356000 
1 1 1   21   19   32 o   25.690   0.8796   25.310   1.2590   26.070   1.2280 -0.7550000 1.759000 
1 1 1   21   19   33 o   69.040   0.5328   69.710   0.7012   68.370   0.8025 1.338000 1.066000 
1 1 1   21   19   34 o   18.210   1.2760   19.500   1.6610   16.930   1.9380 2.576000 2.553000 
1 1 1   21   19   35 o   10.570   2.1140   10.420   2.9980   10.720   2.9820 -0.2983000 4.229000 
1 1 1   21   19   36 o   33.080   0.7293   33.160   1.0250   33.010   1.0380 0.1510000 1.459000 
1 1 1   21   19   37 o   15.050   1.5970   14.640   2.2950   15.470   2.2200 -0.8306000 3.193000 
1 1 1   21   19   38 o   25.130   0.9776   25.040   1.4130   25.210   1.3510 -0.1645000 1.955000 
1 1 1   21   19   39 o   25.610   0.9762   26.420   1.3720   24.800   1.3890 1.622000 1.952000 
1 1 1   21   19   40 o   58.150   0.5393   58.010   0.7692   58.280   0.7559 -0.2680000 1.079000 
1 1 1   21   19   41 o   37.190   0.8042   37.110   1.1220   37.260   1.1520 -0.1541000 1.608000 
1 1 1   21   19   42 o   9.9390   2.2490   11.960   3.1790   7.9150   3.1820 4.048000 4.497000 
1 1 1   21   19   43 o   42.060   0.6167   42.090   0.8677   42.020   0.8766 0.6660000E-01 1.233000 
1 1 1   21   19   44 o   13.750   1.8960   16.040   2.4640   11.460   2.8820 4.585000 3.792000 
1 1 1   21   19   45 f   36.540   0.6870   36.730   0.9697   36.340   0.9733 0.3941000 1.374000 
1 1 1   21   19   46 o   33.970   0.7120   34.290   0.9957   33.650   1.0180 0.6385000 1.424000 
1 1 1   21   19   47 o   35.310   0.7236   34.340   0.9614   36.290   1.0820 -1.943000 1.447000 
1 1 1   21   19   48 o   12.180   1.9860   11.790   2.6040   12.580   2.9990 -0.7903000 3.972000 
1 1 1   21   19   49 o   5.9970   1.8650   5.5110   2.5130   6.4830   2.7560 -0.9721000 3.730000 
1 1 1   21   19   50 o   39.560   0.6205   42.490   0.8340   36.640   0.9189 5.854000 1.241000 
1 1 1   21   19   51 o   9.9570   2.0150   10.210   2.8490   9.7070   2.8510 0.4996000 4.031000 
1 1 1   21   19   52 o   18.140   1.3140   17.740   1.9140   18.550   1.8000 -0.8100000 2.628000 
1 1 1   21   19   53 o   10.940   2.1250   11.410   2.9940   10.460   3.0170 0.9547000 4.250000 
1 1 1   21   19   54 o   22.060   1.0050   20.290   1.4790   23.840   1.3620 -3.550000 2.010000 
1 1 1   21   19   55 o   10.440   1.9250   10.870   2.6420   10.010   2.8000 0.8649000 3.850000 
1 1 1   21   19   56 o   19.110   1.0180   18.810   1.4810   19.400   1.3970 -0.5956000 2.035000 
1 1 1   21   19   57 o   10.730   1.7520   11.340   2.4020   10.110   2.5510 1.230000 3.504000 
1 1 1   21   20    0 o   56.430   0.8427   56.430   0.8427   56.430   0.8427 0.000000 0.000000 
1 1 1   21   20    1 o   92.070   0.5379   92.680   0.7660   91.450   0.7554 1.236000 1.076000 
1 1 1   21   20    2 o   13.590   2.0460   9.6960   3.5280   17.490   2.0740 -7.794000 4.092000 
1 1 1   21   20    3 o   51.080   0.8458   51.290   1.1830   50.870   1.2090 0.4272000 1.692000 
1 1 1   21   20    4 o  106.400   0.6150  106.800   0.8085  106.000   0.9270 0.7877000 1.230000 
1 1 1   21   20    5 o   57.750   0.6320   56.410   0.8968   59.080   0.8907 -2.671000 1.264000 
1 1 1   21   20    6 o  133.800   0.6573  134.000   0.9331  133.600   0.9261 0.3789000 1.315000 
1 1 1   21   20    7 f   53.500   0.6169   52.780   0.9483   54.210   0.7893 -1.437000 1.234000 
1 1 1   21   20    8 o   63.600   0.5234   64.230   0.7483   62.980   0.7321 1.245000 1.047000 
1 1 1   21   20    9 o   35.630   0.7535   36.740   1.0650   34.520   1.0660 2.225000 1.507000 
1 1 1   21   20   10 o  189.300   0.8748  189.600   1.2400  189.000   1.2350 0.6761000 1.750000 
1 1 1   21   20   11 o   65.660   0.5563   66.290   0.8354   65.030   0.7348 1.267000 1.113000 
1 1 1   21   20   12 o   88.000   0.5576   87.300   0.8419   88.710   0.7313 -1.407000 1.115000 
1 1 1   21   20   13 o   32.300   0.7391   32.440   1.0060   32.170   1.0830 0.2672000 1.478000 
1 1 1   21   20   14 o   82.370   0.5052   82.820   0.7078   81.920   0.7209 0.9057000 1.010000 
1 1 1   21   20   15 o   81.420   0.4972   82.100   0.6981   80.740   0.7081 1.357000 0.9943000 
1 1 1   21   20   16 o   18.820   1.2180   19.240   1.7220   18.410   1.7240 0.8308000 2.436000 
1 1 1   21   20   17 o   83.820   0.4975   83.840   0.7021   83.810   0.7051 0.3336000E-01 0.9951000 
1 1 1   21   20   18 o   47.750   0.5352   47.950   0.7357   47.560   0.7774 0.3887000 1.070000 
1 1 1   21   20   19 o   37.510   0.6183   37.260   0.8686   37.760   0.8801 -0.5056000 1.237000 
1 1 1   21   20   20 o   82.940   0.4955   83.260   0.7041   82.610   0.6973 0.6498000 0.9910000 
1 1 1   21   20   21 o  101.300   0.5337  101.300   0.7557  101.300   0.7539 0.4214000E-01 1.067000 
1 1 1   21   20   22 o   83.510   0.4681   83.600   0.6994   83.430   0.6224 0.1771000 0.9362000 
1 1 1   21   20   23 o   58.120   0.5314   58.300   0.7975   57.940   0.7024 0.3581000 1.063000 
1 1 1   21   20   24 o   28.230   0.8173   29.510   1.1220   26.950   1.1890 2.559000 1.635000 
1 1 1   21   20   25 o   93.590   0.4870   93.630   0.7260   93.560   0.6495 0.6572000E-01 0.9741000 
1 1 1   21   20   26 o   58.100   0.4931   58.700   0.6904   57.500   0.7042 1.195000 0.9862000 
1 1 1   21   20   27 o   75.960   0.4824   75.360   0.6783   76.570   0.6861 -1.207000 0.9648000 
1 1 1   21   20   28 o   31.690   0.7492   31.630   1.0760   31.740   1.0430 -0.1125000 1.498000 
1 1 1   21   20   29 o   94.670   0.5664   94.000   0.7417   95.340   0.8563 -1.341000 1.133000 
1 1 1   21   20   30 o   23.110   0.9859   22.950   1.3790   23.270   1.4090 -0.3177000 1.972000 
1 1 1   21   20   31 o   47.500   0.5506   47.890   0.7614   47.120   0.7955 0.7777000 1.101000 
1 1 1   21   20   32 o   38.290   0.6546   37.950   0.9578   38.640   0.8926 -0.6856000 1.309000 
1 1 1   21   20   33 o   20.130   1.2310   19.650   1.6730   20.610   1.8080 -0.9640000 2.463000 
1 1 1   21   20   34 f   36.250   0.6902   35.600   1.0060   36.890   0.9453 -1.299000 1.380000 
1 1 1   21   20   35 o   51.180   0.5882   50.050   0.7852   52.300   0.8760 -2.244000 1.176000 
1 1 1   21   20   36 o   15.100   1.6140   15.880   2.1640   14.330   2.3940 1.549000 3.227000 
1 1 1   21   20   37 o   11.680   2.0820   12.210   2.8760   11.140   3.0110 1.064000 4.164000 
1 1 1   21   20   38 o   30.250   0.8466   29.140   1.2170   31.370   1.1780 -2.224000 1.693000 
1 1 1   21   20   39 o   29.330   0.8492   29.280   1.1740   29.380   1.2270 -0.1022000 1.698000 
1 1 1   21   20   40 o   19.680   1.2510   19.400   1.8150   19.970   1.7220 -0.5663000 2.501000 
1 1 1   21   20   41 o   23.900   1.1850   24.630   1.6800   23.170   1.6730 1.464000 2.371000 
1 1 1   21   20   42 o   7.1940   2.0760   7.8780   3.0460   6.5110   2.8210 1.367000 4.152000 
1 1 1   21   20   43 o   42.300   0.6258   41.170   0.9033   43.420   0.8665 -2.252000 1.252000 
1 1 1   21   20   44 o   46.550   0.5968   46.950   0.8404   46.150   0.8475 0.7918000 1.194000 
1 1 1   21   20   45 o   29.900   0.8084   30.750   1.1070   29.060   1.1780 1.697000 1.617000 
1 1 1   21   20   46 o   12.950   1.7660   12.470   2.5870   13.440   2.4060 -0.9735000 3.533000 
1 1 1   21   20   47 o   41.310   0.7876   38.990   1.2680   43.640   0.9352 -4.654000 1.575000 
1 1 1   21   20   48 o   26.220   0.8597   27.030   1.1760   25.400   1.2550 1.627000 1.719000 
1 1 1   21   20   49 o   4.4130   1.5190   4.5830   2.2070   4.2430   2.0880 0.3394000 3.038000 
1 1 1   21   20   50 o   6.8910   2.0320   8.5080   3.2520   5.2730   2.4350 3.235000 4.063000 
1 1 1   21   20   51 o   18.410   1.1630   18.410   1.6330   18.400   1.6570 0.1052000E-01 2.326000 
1 1 1   21   20   52 o   9.0750   2.2210   9.1370   3.1540   9.0140   3.1280 0.1231000 4.442000 
1 1 1   21   20   53 o   8.6940   2.1350   10.650   3.1200   6.7410   2.9140 3.906000 4.269000 
1 1 1   21   20   54 o   9.6170   2.2030   9.9240   3.1030   9.3110   3.1270 0.6138000 4.405000 
1 1 1   21   20   55 o   17.590   1.2260   18.260   1.6560   16.930   1.8090 1.333000 2.453000 
1 1 1   21   20   56 o   10.770   1.8420   9.9210   2.7590   11.620   2.4410 -1.699000 3.684000 
1 1 1   21   21    0 o  105.300   1.1570  105.300   1.1570  105.300   1.1570 0.000000 0.000000 
1 1 1   21   21    1 o   15.110   2.7590   15.110   2.7590   15.110   2.7590 0.000000 0.000000 
1 1 1   21   21    2 o   67.250   0.7735   67.250   0.7735   67.250   0.7735 0.000000 0.000000 
1 1 1   21   21    3 o  184.900   1.2180  184.900   1.2180  184.900   1.2180 0.000000 0.000000 
1 1 1   21   21    4 o  115.200   0.8450  115.200   0.8450  115.200   0.8450 0.000000 0.000000 
1 1 1   21   21    5 o   18.180   2.5770   18.180   2.5770   18.180   2.5770 0.000000 0.000000 
1 1 1   21   21    6 o  109.000   0.8216  109.000   0.8216  109.000   0.8216 0.000000 0.000000 
1 1 1   21   21    7 o  104.600   0.7982  104.600   0.7982  104.600   0.7982 0.000000 0.000000 
1 1 1   21   21    8 o   66.370   0.7276   66.370   0.7276   66.370   0.7276 0.000000 0.000000 
1 1 1   21   21    9 o  116.200   0.8423  116.200   0.8423  116.200   0.8423 0.000000 0.000000 
1 1 1   21   21   10 o  147.500   1.0000  147.500   1.0000  147.500   1.0000 0.000000 0.000000 
1 1 1   21   21   11 o   50.260   0.8074   50.260   0.8074   50.260   0.8074 0.000000 0.000000 
1 1 1   21   21   12 o  124.500   0.8734  124.500   0.8734  124.500   0.8734 0.000000 0.000000 
1 1 1   21   21   13 o   87.480   0.7314   87.480   0.7314   87.480   0.7314 0.000000 0.000000 
1 1 1   21   21   14 o   17.570   2.0080   17.570   2.0080   17.570   2.0080 0.000000 0.000000 
1 1 1   21   21   15 o   91.680   0.6566   91.680   0.6566   91.680   0.6566 0.000000 0.000000 
1 1 1   21   21   16 o  120.600   0.7631  120.600   0.7631  120.600   0.7631 0.000000 0.000000 
1 1 1   21   21   17 o   28.200   1.2240   28.200   1.2240   28.200   1.2240 0.000000 0.000000 
1 1 1   21   21   18 o   67.810   0.6163   67.810   0.6163   67.810   0.6163 0.000000 0.000000 
1 1 1   21   21   19 o   48.020   0.6987   48.020   0.6987   48.020   0.6987 0.000000 0.000000 
1 1 1   21   21   20 o  144.200   0.9735  144.200   0.9735  144.200   0.9735 0.000000 0.000000 
1 1 1   21   21   21 o   28.640   1.3480   28.640   1.3480   28.640   1.3480 0.000000 0.000000 
1 1 1   21   21   22 o   54.850   0.8295   54.850   0.8295   54.850   0.8295 0.000000 0.000000 
1 1 1   21   21   23 o   36.980   0.9002   36.980   0.9002   36.980   0.9002 0.000000 0.000000 
1 1 1   21   21   24 o   32.320   1.0150   32.320   1.0150   32.320   1.0150 0.000000 0.000000 
1 1 1   21   21   25 o   60.250   0.6954   60.250   0.6954   60.250   0.6954 0.000000 0.000000 
1 1 1   21   21   26 o   59.360   0.7042   59.360   0.7042   59.360   0.7042 0.000000 0.000000 
1 1 1   21   21   27 o  105.600   0.7848  105.600   0.7848  105.600   0.7848 0.000000 0.000000 
1 1 1   21   21   28 o   29.600   1.1620   29.600   1.1620   29.600   1.1620 0.000000 0.000000 
1 1 1   21   21   29 o  150.700   1.0140  150.700   1.0140  150.700   1.0140 0.000000 0.000000 
1 1 1   21   21   30 o   20.990   1.5790   20.990   1.5790   20.990   1.5790 0.000000 0.000000 
1 1 1   21   21   31 o   74.280   0.6975   74.280   0.6975   74.280   0.6975 0.000000 0.000000 
1 1 1   21   21   32 o   51.420   0.7779   51.420   0.7779   51.420   0.7779 0.000000 0.000000 
1 1 1   21   21   33 f   48.870   0.7948   48.870   0.7948   48.870   0.7948 0.000000 0.000000 
1 1 1   21   21   34 o   28.470   1.1760   28.470   1.1760   28.470   1.1760 0.000000 0.000000 
1 1 1   21   21   35 o   71.200   0.7125   71.200   0.7125   71.200   0.7125 0.000000 0.000000 
1 1 1   21   21   36 o   18.520   2.1220   18.520   2.1220   18.520   2.1220 0.000000 0.000000 
1 1 1   21   21   37 f   17.290   2.0300   17.290   2.0300   17.290   2.0300 0.000000 0.000000 
1 1 1   21   21   38 o   54.180   0.8140   54.180   0.8140   54.180   0.8140 0.000000 0.000000 
1 1 1   21   21   39 f   34.080   1.1260   34.080   1.1260   34.080   1.1260 0.000000 0.000000 
1 1 1   21   21   40 o   13.920   3.0640   13.920   3.0640   13.920   3.0640 0.000000 0.000000 
1 1 1   21   21   41 o   8.5040   3.2440   8.5040   3.2440   8.5040   3.2440 0.000000 0.000000 
1 1 1   21   21   42 o   5.4890   2.5540   5.4890   2.5540   5.4890   2.5540 0.000000 0.000000 
1 1 1   21   21   43 o   41.210   0.9172   41.210   0.9172   41.210   0.9172 0.000000 0.000000 
1 1 1   21   21   44 o   29.120   1.2080   29.120   1.2080   29.120   1.2080 0.000000 0.000000 
1 1 1   21   21   45 o   6.1800   2.6920   6.1800   2.6920   6.1800   2.6920 0.000000 0.000000 
1 1 1   21   21   46 o   5.6300   2.5800   5.6300   2.5800   5.6300   2.5800 0.000000 0.000000 
1 1 1   21   21   47 o   4.0700   2.0170   4.0700   2.0170   4.0700   2.0170 0.000000 0.000000 
1 1 1   21   21   48 f   39.500   0.8671   39.500   0.8671   39.500   0.8671 0.000000 0.000000 
1 1 1   21   21   49 o   24.010   1.5210   24.010   1.5210   24.010   1.5210 0.000000 0.000000 
1 1 1   21   21   50 f   17.760   1.7330   17.760   1.7330   17.760   1.7330 0.000000 0.000000 
1 1 1   21   21   51 f   4.8390   2.3000   4.8390   2.3000   4.8390   2.3000 0.000000 0.000000 
1 1 1   21   21   52 o   13.300   2.6100   13.300   2.6100   13.300   2.6100 0.000000 0.000000 
1 1 1   21   21   53 o   5.9940   2.7060   5.9940   2.7060   5.9940   2.7060 0.000000 0.000000 
1 1 1   21   21   54 o   11.100   3.0380   11.100   3.0380   11.100   3.0380 0.000000 0.000000 
1 1 1   21   21   55 o   9.1560   2.8640   9.1560   2.8640   9.1560   2.8640 0.000000 0.000000 
1 1 1   21   21   56 o   12.150   2.4130   12.150   2.4130   12.150   2.4130 0.000000 0.000000 
1 1 1   22    0    0 f  163.100   1.5040  163.100   1.5040  163.100   1.5040 0.000000 0.000000 
1 1 1   22    0    1 o   88.250   0.6515   88.250   0.6515   88.250   0.6515 0.000000 0.000000 
1 1 1   22    0    2 o  149.800   0.9842  149.800   0.9842  149.800   0.9842 0.000000 0.000000 
1 1 1   22    0    3 o  210.100   1.3500  210.100   1.3500  210.100   1.3500 0.000000 0.000000 
1 1 1   22    0    4 f   29.640   0.7865   29.640   0.7865   29.640   0.7865 0.000000 0.000000 
1 1 1   22    0    5 o   81.100   0.7296   81.100   0.7296   81.100   0.7296 0.000000 0.000000 
1 1 1   22    0    6 o  204.000   1.3120  204.000   1.3120  204.000   1.3120 0.000000 0.000000 
1 1 1   22    0    7 o  123.200   0.8369  123.200   0.8369  123.200   0.8369 0.000000 0.000000 
1 1 1   22    0    8 o  223.000   1.4290  223.000   1.4290  223.000   1.4290 0.000000 0.000000 
1 1 1   22    0    9 o   16.290   1.4010   16.290   1.4010   16.290   1.4010 0.000000 0.000000 
1 1 1   22    0   10 o   94.010   0.6887   94.010   0.6887   94.010   0.6887 0.000000 0.000000 
1 1 1   22    0   11 o  138.300   1.0650  138.300   1.0650  138.300   1.0650 0.000000 0.000000 
1 1 1   22    0   12 o   46.960   0.6103   46.960   0.6103   46.960   0.6103 0.000000 0.000000 
1 1 1   22    0   13 o   42.540   0.6646   42.540   0.6646   42.540   0.6646 0.000000 0.000000 
1 1 1   22    0   14 f   4.7680   2.2080   4.7680   2.2080   4.7680   2.2080 0.000000 0.000000 
1 1 1   22    0   15 o  162.200   1.0580  162.200   1.0580  162.200   1.0580 0.000000 0.000000 
1 1 1   22    0   16 o   46.910   0.6676   46.910   0.6676   46.910   0.6676 0.000000 0.000000 
1 1 1   22    0   17 o   66.030   0.6202   66.030   0.6202   66.030   0.6202 0.000000 0.000000 
1 1 1   22    0   18 o   64.390   0.6317   64.390   0.6317   64.390   0.6317 0.000000 0.000000 
1 1 1   22    0   19 o   29.810   0.9559   29.810   0.9559   29.810   0.9559 0.000000 0.000000 
1 1 1   22    0   20 o   56.180   0.6264   56.180   0.6264   56.180   0.6264 0.000000 0.000000 
1 1 1   22    0   21 o  100.000   0.7226  100.000   0.7226  100.000   0.7226 0.000000 0.000000 
1 1 1   22    0   22 o   32.150   0.8982   32.150   0.8982   32.150   0.8982 0.000000 0.000000 
1 1 1   22    0   23 o  112.000   0.7777  112.000   0.7777  112.000   0.7777 0.000000 0.000000 
1 1 1   22    0   24 o   56.350   0.6171   56.350   0.6171   56.350   0.6171 0.000000 0.000000 
1 1 1   22    0   25 o   59.840   0.7382   59.840   0.7382   59.840   0.7382 0.000000 0.000000 
1 1 1   22    0   26 o   5.4570   2.4360   5.4570   2.4360   5.4570   2.4360 0.000000 0.000000 
1 1 1   22    0   27 o  191.200   1.2340  191.200   1.2340  191.200   1.2340 0.000000 0.000000 
1 1 1   22    0   28 o   3.6970   1.8360   3.6970   1.8360   3.6970   1.8360 0.000000 0.000000 
1 1 1   22    0   29 o  160.200   1.0490  160.200   1.0490  160.200   1.0490 0.000000 0.000000 
1 1 1   22    0   30 o   27.180   1.0160   27.180   1.0160   27.180   1.0160 0.000000 0.000000 
1 1 1   22    0   31 o   4.2590   2.0520   4.2590   2.0520   4.2590   2.0520 0.000000 0.000000 
1 1 1   22    0   32 o   85.560   0.6739   85.560   0.6739   85.560   0.6739 0.000000 0.000000 
1 1 1   22    0   33 o   8.0230   2.7850   8.0230   2.7850   8.0230   2.7850 0.000000 0.000000 
1 1 1   22    0   34 o   24.110   1.1560   24.110   1.1560   24.110   1.1560 0.000000 0.000000 
1 1 1   22    0   35 o   47.120   0.7897   47.120   0.7897   47.120   0.7897 0.000000 0.000000 
1 1 1   22    0   36 o   34.590   0.9958   34.590   0.9958   34.590   0.9958 0.000000 0.000000 
1 1 1   22    0   37 o   40.620   0.7802   40.620   0.7802   40.620   0.7802 0.000000 0.000000 
1 1 1   22    0   38 o   7.6600   2.8150   7.6600   2.8150   7.6600   2.8150 0.000000 0.000000 
1 1 1   22    0   39 o   4.3150   2.0900   4.3150   2.0900   4.3150   2.0900 0.000000 0.000000 
1 1 1   22    0   40 o   40.920   0.7765   40.920   0.7765   40.920   0.7765 0.000000 0.000000 
1 1 1   22    0   41 o   6.1550   2.5960   6.1550   2.5960   6.1550   2.5960 0.000000 0.000000 
1 1 1   22    0   42 o   14.980   1.9080   14.980   1.9080   14.980   1.9080 0.000000 0.000000 
1 1 1   22    0   43 o   35.800   0.7819   35.800   0.7819   35.800   0.7819 0.000000 0.000000 
1 1 1   22    0   44 o   9.7330   2.8040   9.7330   2.8040   9.7330   2.8040 0.000000 0.000000 
1 1 1   22    0   45 o   6.4490   2.6630   6.4490   2.6630   6.4490   2.6630 0.000000 0.000000 
1 1 1   22    0   46 o   53.570   0.6930   53.570   0.6930   53.570   0.6930 0.000000 0.000000 
1 1 1   22    0   47 o   16.950   1.6860   16.950   1.6860   16.950   1.6860 0.000000 0.000000 
1 1 1   22    0   48 o   14.820   1.9170   14.820   1.9170   14.820   1.9170 0.000000 0.000000 
1 1 1   22    0   49 o   5.1730   2.3530   5.1730   2.3530   5.1730   2.3530 0.000000 0.000000 
1 1 1   22    0   50 o   25.540   1.0610   25.540   1.0610   25.540   1.0610 0.000000 0.000000 
1 1 1   22    0   51 o   6.5870   2.6300   6.5870   2.6300   6.5870   2.6300 0.000000 0.000000 
1 1 1   22    0   52 o   24.310   1.0490   24.310   1.0490   24.310   1.0490 0.000000 0.000000 
1 1 1   22    0   53 o   6.0450   2.4240   6.0450   2.4240   6.0450   2.4240 0.000000 0.000000 
1 1 1   22    0   54 o   11.980   2.9920   11.980   2.9920   11.980   2.9920 0.000000 0.000000 
1 1 1   22    0   55 o   6.4780   2.7810   6.4780   2.7810   6.4780   2.7810 0.000000 0.000000 
1 1 1   22    0   56 o   11.800   2.5900   11.800   2.5900   11.800   2.5900 0.000000 0.000000 
1 1 1   22    0   57 o   19.970   1.1560   19.970   1.1560   19.970   1.1560 0.000000 0.000000 
1 1 1   22    0   58 o   8.2730   2.2210   8.2730   2.2210   8.2730   2.2210 0.000000 0.000000 
1 1 1   22    0   59 o   8.1080   2.0530   8.1080   2.0530   8.1080   2.0530 0.000000 0.000000 
1 1 1   22    0   60 o   5.0420   2.4250   5.0420   2.4250   5.0420   2.4250 0.000000 0.000000 
1 1 1   22    1    0 o  132.100   0.8808  132.100   0.8808  132.100   0.8808 0.000000 0.000000 
1 1 1   22    1    1 o  131.700   0.6221  132.000   0.8822  131.300   0.8775 0.7822000 1.244000 
1 1 1   22    1    2 o   99.800   0.5428  100.100   0.8214   99.470   0.7097 0.6453000 1.086000 
1 1 1   22    1    3 o   72.020   0.4874   73.010   0.6978   71.020   0.6807 1.997000 0.9748000 
1 1 1   22    1    4 o   81.820   0.5190   82.030   0.7391   81.620   0.7290 0.4053000 1.038000 
1 1 1   22    1    5 o   84.610   0.4568   85.250   0.6503   83.980   0.6418 1.275000 0.9137000 
1 1 1   22    1    6 o  167.200   0.7701  167.200   1.0890  167.200   1.0890 0.2531000E-01 1.540000 
1 1 1   22    1    7 o  122.000   0.5852  123.000   0.8345  121.000   0.8205 1.992000 1.170000 
1 1 1   22    1    8 o  186.700   0.8534  187.500   1.2120  185.900   1.2020 1.593000 1.707000 
1 1 1   22    1    9 o  150.900   0.7023  150.700   0.9926  151.000   0.9940 -0.3337000 1.405000 
1 1 1   22    1   10 o   89.860   0.4721   89.880   0.6663   89.850   0.6689 0.3176000E-01 0.9442000 
1 1 1   22    1   11 o  127.800   0.6582  127.700   0.9950  127.900   0.8620 -0.2331000 1.316000 
1 1 1   22    1   12 o  102.700   0.5162  101.800   0.7257  103.600   0.7344 -1.793000 1.032000 
1 1 1   22    1   13 o   81.970   0.4504   81.650   0.6383   82.290   0.6357 -0.6409000 0.9008000 
1 1 1   22    1   14 o  101.100   0.5524  100.200   0.8317  102.100   0.7271 -1.919000 1.105000 
1 1 1   22    1   15 o   97.270   0.4991   97.090   0.7045   97.450   0.7072 -0.3599000 0.9982000 
1 1 1   22    1   16 o   32.960   0.6493   32.570   0.9912   33.350   0.8389 -0.7807000 1.299000 
1 1 1   22    1   17 o  218.100   1.0680  218.800   1.4030  217.400   1.6110 1.416000 2.137000 
1 1 1   22    1   18 o   76.720   0.4979   77.390   0.6507   76.050   0.7538 1.340000 0.9958000 
1 1 1   22    1   19 o   55.210   0.4927   55.000   0.6437   55.420   0.7460 -0.4228000 0.9854000 
1 1 1   22    1   20 o   41.620   0.5056   40.670   0.7301   42.570   0.6997 -1.901000 1.011000 
1 1 1   22    1   21 o   54.490   0.4565   54.670   0.6339   54.310   0.6570 0.3603000 0.9129000 
1 1 1   22    1   22 o   47.080   0.5290   47.220   0.6739   46.940   0.8156 0.2776000 1.058000 
1 1 1   22    1   23 o   26.100   0.7449   26.220   1.0550   25.980   1.0520 0.2473000 1.490000 
1 1 1   22    1   24 o   51.340   0.4531   50.590   0.6333   52.090   0.6481 -1.499000 0.9062000 
1 1 1   22    1   25 o   49.380   0.5104   49.360   0.6598   49.400   0.7789 -0.4216000E-01 1.021000 
1 1 1   22    1   26 o   64.860   0.4383   64.430   0.6149   65.290   0.6246 -0.8526000 0.8765000 
1 1 1   22    1   27 o   77.120   0.4539   76.650   0.6395   77.580   0.6442 -0.9359000 0.9078000 
1 1 1   22    1   28 o   24.050   0.7753   24.210   1.0770   23.900   1.1160 0.3129000 1.551000 
1 1 1   22    1   29 o   95.660   0.4965   95.450   0.7005   95.880   0.7039 -0.4300000 0.9931000 
1 1 1   22    1   30 o   53.640   0.4531   53.600   0.6332   53.680   0.6482 -0.7705000E-01 0.9061000 
1 1 1   22    1   31 o   82.720   0.5052   83.180   0.6656   82.250   0.7602 0.9278000 1.010000 
1 1 1   22    1   32 o   74.590   0.4554   74.600   0.6468   74.580   0.6413 0.2146000E-01 0.9108000 
1 1 1   22    1   33 o   66.060   0.4505   65.730   0.6324   66.380   0.6419 -0.6521000 0.9011000 
1 1 1   22    1   34 o   12.730   1.5500   11.080   2.4590   14.390   1.8870 -3.315000 3.099000 
1 1 1   22    1   35 o   20.050   0.9671   19.600   1.3930   20.490   1.3420 -0.8806000 1.934000 
1 1 1   22    1   36 o   17.420   1.1210   18.560   1.5040   16.290   1.6630 2.268000 2.243000 
1 1 1   22    1   37 o   94.970   0.5062   94.710   0.7135   95.240   0.7182 -0.5231000 1.012000 
1 1 1   22    1   38 o   53.270   0.5141   53.200   0.6750   53.340   0.7757 -0.1309000 1.028000 
1 1 1   22    1   39 o   44.050   0.5668   44.170   0.7461   43.930   0.8533 0.2474000 1.134000 
1 1 1   22    1   40 o   35.540   0.6025   36.030   0.8393   35.040   0.8646 0.9925000 1.205000 
1 1 1   22    1   41 o   29.490   0.6608   28.920   0.9878   30.060   0.8779 -1.138000 1.322000 
1 1 1   22    1   42 o   7.0630   1.9270   7.3280   2.7910   6.7980   2.6580 0.5307000 3.854000 
1 1 1   22    1   43 o   40.890   0.5271   40.870   0.7852   40.900   0.7035 -0.2243000E-01 1.054000 
1 1 1   22    1   44 o   14.260   1.5540   13.960   2.1110   14.550   2.2820 -0.5876000 3.109000 
1 1 1   22    1   45 o   40.400   0.5702   40.300   0.7243   40.490   0.8808 -0.1841000 1.140000 
1 1 1   22    1   46 o   29.840   0.6945   30.670   0.9039   29.010   1.0550 1.653000 1.389000 
1 1 1   22    1   47 o   28.560   0.6918   29.230   0.8915   27.890   1.0580 1.338000 1.384000 
1 1 1   22    1   48 o   24.710   0.8384   23.700   1.2420   25.720   1.1270 -2.017000 1.677000 
1 1 1   22    1   49 o   4.9220   1.6120   4.5850   2.1800   5.2600   2.3740 -0.6747000 3.223000 
1 1 1   22    1   50 o   25.290   0.7683   25.140   1.0960   25.430   1.0770 -0.2957000 1.537000 
1 1 1   22    1   51 o   19.270   1.0430   19.820   1.5030   18.720   1.4450 1.103000 2.085000 
1 1 1   22    1   52 o   31.540   0.8995   28.580   1.6130   34.500   0.7976 -5.917000 1.799000 
1 1 1   22    1   53 o   9.5170   1.8720   12.660   2.8020   6.3710   2.4840 6.292000 3.744000 
1 1 1   22    1   54 o   8.8020   1.7110   13.320   2.7270   4.2860   2.0680 9.031000 3.423000 
1 1 1   22    1   55 o   8.4930   1.9470   7.2470   2.8880   9.7390   2.6120 -2.492000 3.894000 
1 1 1   22    1   56 o   7.9110   1.6780   4.4050   2.0440   11.420   2.6610 -7.013000 3.356000 
1 1 1   22    1   57 o   20.730   1.0570   20.730   1.0570  ?   ?       ?      ? 
1 1 1   22    1   58 o   9.0730   1.6770   10.100   1.9650   8.0470   2.7180 2.052000 3.354000 
1 1 1   22    1   59 o   6.9010   1.5210   7.9640   2.0770   5.8390   2.2210 2.125000 3.041000 
1 1 1   22    1   60 o   5.0790   1.7150   5.5700   2.5950   4.5890   2.2440 0.9814000 3.431000 
1 1 1   22    2    0 o   48.440   0.6023   48.440   0.6023   48.440   0.6023 0.000000 0.000000 
1 1 1   22    2    1 o  230.700   1.2040  230.800   1.7040  230.600   1.7020 0.2529000 2.409000 
1 1 1   22    2    2 o  163.400   0.8695  164.600   1.2380  162.300   1.2220 2.260000 1.739000 
1 1 1   22    2    3 o   96.640   0.5653   96.550   0.7976   96.720   0.8013 -0.1788000 1.131000 
1 1 1   22    2    4 o  117.200   0.5669  117.200   0.7996  117.300   0.8039 -0.7381000E-01 1.134000 
1 1 1   22    2    5 o  187.800   0.8580  187.700   1.2130  187.900   1.2140 -0.2387000 1.716000 
1 1 1   22    2    6 o  152.100   0.7073  151.500   0.9971  152.800   1.0030 -1.257000 1.415000 
1 1 1   22    2    7 o  103.800   0.5196  103.900   0.7348  103.700   0.7347 0.2147000 1.039000 
1 1 1   22    2    8 o  169.200   0.7794  169.400   1.1030  169.100   1.1020 0.3785000 1.559000 
1 1 1   22    2    9 o  152.200   0.7083  152.100   1.0010  152.200   1.0020 -0.5193000E-01 1.417000 
1 1 1   22    2   10 o  103.300   0.5201  103.200   0.7351  103.400   0.7359 -0.2034000 1.040000 
1 1 1   22    2   11 o  125.900   0.6015  125.200   0.8476  126.500   0.8538 -1.328000 1.203000 
1 1 1   22    2   12 o  170.500   0.7843  171.100   1.1130  169.900   1.1060 1.135000 1.569000 
1 1 1   22    2   13 o   74.910   0.4375   74.240   0.6153   75.580   0.6223 -1.341000 0.8751000 
1 1 1   22    2   14 o  139.100   0.6552  137.400   0.9177  140.700   0.9355 -3.311000 1.310000 
1 1 1   22    2   15 o  161.800   0.8071  161.200   1.2170  162.400   1.0610 -1.255000 1.614000 
1 1 1   22    2   16 o   50.860   0.4568   50.280   0.6584   51.430   0.6332 -1.148000 0.9135000 
1 1 1   22    2   17 o  129.700   0.6174  129.600   0.8728  129.800   0.8734 -0.1990000 1.235000 
1 1 1   22    2   18 o  104.500   0.5278  104.200   0.7444  104.800   0.7485 -0.5950000 1.056000 
1 1 1   22    2   19 o  131.700   0.6754  132.300   0.8899  131.100   1.0160 1.194000 1.351000 
1 1 1   22    2   20 o   17.280   1.1080   16.920   1.5570   17.640   1.5760 -0.7141000 2.215000 
1 1 1   22    2   21 o  120.900   0.5845  121.100   0.8281  120.600   0.8253 0.4885000 1.169000 
1 1 1   22    2   22 o   80.210   0.4586   79.960   0.6472   80.460   0.6500 -0.4959000 0.9172000 
1 1 1   22    2   23 o   26.950   0.7118   26.010   1.0340   27.900   0.9789 -1.897000 1.424000 
1 1 1   22    2   24 o   41.830   0.4998   41.600   0.7223   42.070   0.6910 -0.4756000 0.9996000 
1 1 1   22    2   25 o   74.070   0.4428   74.270   0.6270   73.870   0.6253 0.4006000 0.8856000 
1 1 1   22    2   26 o   66.600   0.4413   67.600   0.6216   65.590   0.6265 2.013000 0.8826000 
1 1 1   22    2   27 o   40.000   0.5099   40.040   0.7253   39.960   0.7170 0.7826000E-01 1.020000 
1 1 1   22    2   28 o   85.530   0.4709   84.960   0.6613   86.100   0.6704 -1.142000 0.9417000 
1 1 1   22    2   29 o   66.900   0.4377   66.300   0.6191   67.500   0.6189 -1.196000 0.8754000 
1 1 1   22    2   30 o   61.620   0.4466   61.340   0.6222   61.910   0.6408 -0.5741000 0.8932000 
1 1 1   22    2   31 o   34.570   0.6289   34.460   0.8267   34.680   0.9479 -0.2270000 1.258000 
1 1 1   22    2   32 o   53.860   0.4619   53.790   0.6521   53.930   0.6543 -0.1432000 0.9238000 
1 1 1   22    2   33 o   16.680   1.1780   18.150   1.5200   15.200   1.7990 2.948000 2.356000 
1 1 1   22    2   34 o   29.430   0.6768   28.750   0.9746   30.110   0.9395 -1.357000 1.354000 
1 1 1   22    2   35 f   41.280   0.5627   41.830   0.8230   40.730   0.7674 1.097000 1.125000 
1 1 1   22    2   36 o   14.000   1.4710   16.060   1.7120   11.930   2.3920 4.131000 2.941000 
1 1 1   22    2   37 o   57.260   0.4662   57.340   0.6575   57.180   0.6611 0.1656000 0.9324000 
1 1 1   22    2   38 o   69.450   0.4570   69.790   0.6430   69.100   0.6495 0.6856000 0.9140000 
1 1 1   22    2   39 o   30.750   0.6848   29.710   0.9831   31.790   0.9536 -2.082000 1.370000 
1 1 1   22    2   40 o   32.560   0.6301   31.620   0.9551   33.500   0.8222 -1.880000 1.260000 
1 1 1   22    2   41 o   14.260   1.3570   15.290   1.8620   13.230   1.9740 2.061000 2.714000 
1 1 1   22    2   42 o   32.260   0.6627   31.760   0.9285   32.760   0.9458 -0.9976000 1.325000 
1 1 1   22    2   43 o   60.260   0.4721   59.700   0.6697   60.820   0.6656 -1.124000 0.9442000 
1 1 1   22    2   44 o   62.890   0.5023   63.360   0.7490   62.420   0.6695 0.9389000 1.005000 
1 1 1   22    2   45 o   51.330   0.5682   50.310   0.8109   52.340   0.7961 -2.026000 1.136000 
1 1 1   22    2   46 o   28.040   0.7414   28.800   1.0230   27.280   1.0740 1.523000 1.483000 
1 1 1   22    2   47 o   11.080   1.7280   10.910   2.3560   11.240   2.5300 -0.3360000 3.457000 
1 1 1   22    2   48 o   27.100   0.7159   26.030   0.9975   28.160   1.0270 -2.122000 1.432000 
1 1 1   22    2   49 o   12.330   1.5110   12.680   1.9450   11.990   2.3140 0.6978000 3.023000 
1 1 1   22    2   50 o   19.080   1.1450   18.610   1.8450   19.540   1.3550 -0.9285000 2.289000 
1 1 1   22    2   51 o   13.280   1.6450   14.430   2.4600   12.140   2.1860 2.285000 3.290000 
1 1 1   22    2   52 o   20.480   1.2750  ?   ?    20.480   1.2750      ?      ? 
1 1 1   22    2   53 o   6.5180   2.8400   6.5180   2.8400  ?   ?       ?      ? 
1 1 1   22    2   54 o   4.7950   2.2300  ?   ?    4.7950   2.2300      ?      ? 
1 1 1   22    2   55 o   8.7870   1.7130   7.4230   2.5420   10.150   2.2980 -2.728000 3.426000 
1 1 1   22    2   56 o   12.470   1.3650   11.050   2.1030   13.890   1.7410 -2.842000 2.730000 
1 1 1   22    2   57 o   14.370   1.1790   16.210   1.3180   12.530   1.9540 3.681000 2.357000 
1 1 1   22    2   58 o   5.5280   1.6630   5.1860   2.1810   5.8700   2.5120 -0.6839000 3.327000 
1 1 1   22    2   59 o   11.310   1.4470   13.400   1.2740   9.2120   2.5990 4.189000 2.894000 
1 1 1   22    2   60 o   6.5440   2.0880   5.0020   2.4040   8.0850   3.4160 -3.082000 4.177000 
1 1 1   22    3    0 f  212.300   1.3630  212.300   1.3630  212.300   1.3630 0.000000 0.000000 
1 1 1   22    3    1 o   79.900   0.5747   80.430   0.8989   79.370   0.7163 1.062000 1.149000 
1 1 1   22    3    2 o  148.600   0.7978  148.900   1.1300  148.300   1.1270 0.5895000 1.596000 
1 1 1   22    3    3 o   21.840   0.7380   21.500   1.0410   22.180   1.0470 -0.6785000 1.476000 
1 1 1   22    3    4 o   52.720   0.4556   53.260   0.7099   52.180   0.5713 1.075000 0.9112000 
1 1 1   22    3    5 o   81.620   0.4876   81.350   0.7369   81.900   0.6388 -0.5556000 0.9752000 
1 1 1   22    3    6 o   81.150   0.4852   79.750   0.7256   82.550   0.6444 -2.797000 0.9704000 
1 1 1   22    3    7 o   27.160   0.6402   27.060   0.8840   27.260   0.9264 -0.2048000 1.280000 
1 1 1   22    3    8 o  175.900   0.8076  175.600   1.1390  176.200   1.1450 -0.6604000 1.615000 
1 1 1   22    3    9 o   52.320   0.4307   52.470   0.6044   52.160   0.6138 0.3087000 0.8614000 
1 1 1   22    3   10 o  125.000   0.5991  125.000   0.8479  125.100   0.8466 -0.9036000E-01 1.198000 
1 1 1   22    3   11 o   32.120   0.5747   32.350   0.7993   31.890   0.8261 0.4571000 1.149000 
1 1 1   22    3   12 o  202.400   0.9211  203.100   1.3080  201.700   1.2980 1.491000 1.842000 
1 1 1   22    3   13 o  138.300   0.6511  138.800   0.9247  137.700   0.9170 1.091000 1.302000 
1 1 1   22    3   14 o  117.300   0.5709  117.400   0.8074  117.200   0.8073 0.1680000 1.142000 
1 1 1   22    3   15 o   24.550   0.7297   24.140   1.0320   24.960   1.0310 -0.8181000 1.459000 
1 1 1   22    3   16 o  131.200   0.6237  132.100   0.8864  130.400   0.8776 1.746000 1.247000 
1 1 1   22    3   17 o  110.300   0.5914  111.600   0.9033  109.000   0.7636 2.615000 1.183000 
1 1 1   22    3   18 f  156.200   0.7847  157.300   1.1930  155.200   1.0200 2.049000 1.569000 
1 1 1   22    3   19 o  127.700   0.6102  128.900   0.8685  126.600   0.8573 2.321000 1.220000 
1 1 1   22    3   20 o   74.300   0.4478   75.100   0.6334   73.500   0.6334 1.599000 0.8957000 
1 1 1   22    3   21 o   69.090   0.4398   69.600   0.6254   68.580   0.6187 1.022000 0.8797000 
1 1 1   22    3   22 o   76.860   0.4472   77.210   0.6357   76.510   0.6290 0.6947000 0.8943000 
1 1 1   22    3   23 o   66.310   0.4352   66.200   0.6199   66.410   0.6109 -0.2105000 0.8704000 
1 1 1   22    3   24 o   51.540   0.4844   52.350   0.6316   50.730   0.7345 1.619000 0.9688000 
1 1 1   22    3   25 o   39.040   0.5363   39.210   0.7538   38.860   0.7632 0.3509000 1.073000 
1 1 1   22    3   26 o   63.100   0.4358   62.940   0.6133   63.260   0.6193 -0.3238000 0.8716000 
1 1 1   22    3   27 o   63.690   0.4431   63.450   0.6293   63.920   0.6241 -0.4665000 0.8863000 
1 1 1   22    3   28 o   88.450   0.4764   87.780   0.6725   89.110   0.6750 -1.331000 0.9528000 
1 1 1   22    3   29 o   32.050   0.6176   32.310   0.8639   31.780   0.8828 0.5249000 1.235000 
1 1 1   22    3   30 o   66.570   0.4436   65.840   0.6236   67.290   0.6312 -1.445000 0.8873000 
1 1 1   22    3   31 f   38.350   0.5950   38.020   0.7872   38.680   0.8924 -0.6577000 1.190000 
1 1 1   22    3   32 o   23.680   0.8323   24.800   1.1360   22.560   1.2160 2.243000 1.665000 
1 1 1   22    3   33 o  127.200   0.6130  127.200   0.8677  127.100   0.8660 0.8196000E-01 1.226000 
1 1 1   22    3   34 o   10.710   1.7370   8.4910   2.7280   12.940   2.1510 -4.446000 3.474000 
1 1 1   22    3   35 o   7.4010   1.7880   5.1410   2.3310   9.6610   2.7110 -4.521000 3.575000 
1 1 1   22    3   36 o   57.120   0.4677   56.650   0.6645   57.590   0.6584 -0.9408000 0.9355000 
1 1 1   22    3   37 f   35.260   0.5726   35.590   0.8429   34.940   0.7753 0.6519000 1.145000 
1 1 1   22    3   38 o   46.350   0.5738   46.150   0.8735   46.560   0.7444 -0.4067000 1.148000 
1 1 1   22    3   39 o   22.690   1.0510   24.410   1.5790   20.980   1.3880 3.431000 2.102000 
1 1 1   22    3   40 o   12.000   1.7280   10.580   2.6490   13.410   2.2200 -2.838000 3.456000 
1 1 1   22    3   41 o   17.440   1.1830   17.270   1.6730   17.620   1.6750 -0.3570000 2.367000 
1 1 1   22    3   42 f   49.010   0.5133   49.710   0.7098   48.310   0.7418 1.400000 1.027000 
1 1 1   22    3   43 o   59.590   0.4789   58.830   0.6762   60.350   0.6783 -1.517000 0.9578000 
1 1 1   22    3   44 o   47.430   0.5210   47.110   0.7519   47.750   0.7215 -0.6411000 1.042000 
1 1 1   22    3   45 o   33.090   0.6583   32.650   0.9447   33.530   0.9171 -0.8765000 1.317000 
1 1 1   22    3   46 o   18.310   1.2520   15.880   2.0590   20.730   1.4260 -4.849000 2.505000 
1 1 1   22    3   47 o   27.300   0.7592   26.850   1.0820   27.750   1.0650 -0.9069000 1.518000 
1 1 1   22    3   48 o   9.9250   1.8290   6.8000   2.9220   13.050   2.2010 -6.251000 3.658000 
1 1 1   22    3   49 o   12.140   1.7120   12.770   2.4590   11.520   2.3820 1.245000 3.424000 
1 1 1   22    3   50 o   23.820   0.8444   23.100   1.2850   24.550   1.0960 -1.450000 1.689000 
1 1 1   22    3   51 o   28.480   0.9018   29.030   1.5100   27.920   0.9858 1.108000 1.804000 
1 1 1   22    3   52 o   4.1730   2.0700   4.1730   2.0700  ?   ?       ?      ? 
1 1 1   22    3   53 o   5.8570   1.8000   8.0340   3.1070   3.6810   1.8180 4.353000 3.600000 
1 1 1   22    3   54 o   6.2250   1.7980   5.5820   2.4950   6.8680   2.5900 -1.286000 3.597000 
1 1 1   22    3   55 o   15.370   1.0940   14.110   1.7050   16.640   1.3720 -2.531000 2.189000 
1 1 1   22    3   56 o   8.8320   1.5850   11.280   2.0580   6.3870   2.4110 4.890000 3.170000 
1 1 1   22    3   57 o   7.4420   1.7040   8.4690   2.3600   6.4160   2.4590 2.053000 3.409000 
1 1 1   22    3   58 o   8.9370   1.5410   11.050   1.8120   6.8230   2.4920 4.226000 3.081000 
1 1 1   22    3   59 o   9.2730   1.4500   8.3530   2.0500   10.190   2.0520 -1.840000 2.900000 
1 1 1   22    3   60 o   7.5610   2.2690   6.0430   2.7240   9.0780   3.6290 -3.035000 4.538000 
1 1 1   22    4    0 o  284.900   1.8130  284.900   1.8130  284.900   1.8130 0.000000 0.000000 
1 1 1   22    4    1 o  132.800   0.6267  132.400   0.8842  133.100   0.8885 -0.7072000 1.253000 
1 1 1   22    4    2 o  111.300   0.5868  110.100   0.8809  112.500   0.7755 -2.487000 1.174000 
1 1 1   22    4    3 o  105.400   0.5223  105.800   0.7426  105.000   0.7347 0.8294000 1.045000 
1 1 1   22    4    4 o  104.300   0.5210  104.300   0.7366  104.300   0.7370 0.9720000E-02 1.042000 
1 1 1   22    4    5 o  224.300   1.0980  223.400   1.4310  225.200   1.6670 -1.856000 2.197000 
1 1 1   22    4    6 o   48.210   0.4643   47.750   0.6029   48.680   0.7063 -0.9276000 0.9286000 
1 1 1   22    4    7 o   75.740   0.4705   76.490   0.6181   74.990   0.7096 1.494000 0.9411000 
1 1 1   22    4    8 o   42.550   0.4660   43.460   0.6550   41.630   0.6630 1.831000 0.9320000 
1 1 1   22    4    9 o   44.180   0.4559   43.550   0.6460   44.810   0.6434 -1.255000 0.9118000 
1 1 1   22    4   10 o   55.630   0.4258   55.550   0.6011   55.710   0.6032 -0.1567000 0.8515000 
1 1 1   22    4   11 o   77.760   0.4436   78.110   0.6355   77.420   0.6192 0.6887000 0.8873000 
1 1 1   22    4   12 o  157.700   0.7307  158.000   1.0350  157.500   1.0310 0.4836000 1.461000 
1 1 1   22    4   13 o   17.800   0.9984   17.370   1.3830   18.230   1.4400 -0.8552000 1.997000 
1 1 1   22    4   14 o   63.840   0.4305   63.040   0.6130   64.640   0.6047 -1.609000 0.8610000 
1 1 1   22    4   15 o   68.290   0.4404   68.630   0.6190   67.950   0.6267 0.6779000 0.8809000 
1 1 1   22    4   16 o  153.000   0.7108  153.500   1.0090  152.500   1.0020 0.9375000 1.422000 
1 1 1   22    4   17 o   78.440   0.4910   78.150   0.7416   78.720   0.6438 -0.5744000 0.9821000 
1 1 1   22    4   18 o  149.500   0.7548  151.400   1.1530  147.500   0.9748 3.900000 1.510000 
1 1 1   22    4   19 o  121.500   0.5858  121.300   0.8274  121.700   0.8296 -0.4518000 1.172000 
1 1 1   22    4   20 o  169.400   0.8414  169.500   1.2730  169.300   1.1010 0.2765000 1.683000 
1 1 1   22    4   21 o   25.340   0.9956   23.740   1.7070   26.930   1.0250 -3.186000 1.991000 
1 1 1   22    4   22 o   88.650   0.5182   87.890   0.7847   89.410   0.6769 -1.526000 1.036000 
1 1 1   22    4   23 o   67.850   0.4355   67.140   0.6131   68.560   0.6188 -1.420000 0.8711000 
1 1 1   22    4   24 o   62.090   0.4308   61.410   0.6085   62.770   0.6099 -1.356000 0.8616000 
1 1 1   22    4   25 f   75.190   0.4888   75.310   0.7463   75.080   0.6315 0.2380000 0.9776000 
1 1 1   22    4   26 o   13.690   1.3460   13.410   1.9540   13.980   1.8500 -0.5686000 2.691000 
1 1 1   22    4   27 o   33.240   0.5999   33.900   0.8455   32.580   0.8513 1.318000 1.200000 
1 1 1   22    4   28 o   62.150   0.4351   62.420   0.6179   61.890   0.6127 0.5270000 0.8702000 
1 1 1   22    4   29 o   15.910   1.2180   17.740   1.4800   14.070   1.9350 3.675000 2.436000 
1 1 1   22    4   30 o   41.490   0.5117   41.370   0.7208   41.610   0.7264 -0.2360000 1.023000 
1 1 1   22    4   31 o   39.830   0.5342   39.770   0.7560   39.890   0.7549 -0.1150000 1.068000 
1 1 1   22    4   32 o   32.400   0.6275   32.290   0.8845   32.500   0.8904 -0.2016000 1.255000 
1 1 1   22    4   33 o  133.500   0.6389  134.300   0.9097  132.800   0.8974 1.532000 1.278000 
1 1 1   22    4   34 o   31.480   0.6243   32.310   0.8997   30.650   0.8657 1.665000 1.249000 
1 1 1   22    4   35 o   10.310   1.8350   11.440   2.4210   9.1740   2.7590 2.268000 3.671000 
1 1 1   22    4   36 o   46.520   0.4816   46.530   0.7140   46.510   0.6466 0.2900000E-01 0.9633000 
1 1 1   22    4   37 o   61.840   0.5361   60.460   0.7273   63.220   0.7877 -2.753000 1.072000 
1 1 1   22    4   38 o   26.690   0.8382   23.950   1.2030   29.430   1.1670 -5.481000 1.676000 
1 1 1   22    4   39 o   56.310   0.5131   56.040   0.7638   56.580   0.6854 -0.5448000 1.026000 
1 1 1   22    4   40 o   68.050   0.4634   67.610   0.6556   68.500   0.6550 -0.8866000 0.9267000 
1 1 1   22    4   41 o   10.750   1.8630   11.480   2.4750   10.010   2.7840 1.466000 3.725000 
1 1 1   22    4   42 o   20.050   1.0440   18.970   1.5360   21.140   1.4150 -2.164000 2.089000 
1 1 1   22    4   43 o   32.160   0.6703   31.480   0.9456   32.840   0.9503 -1.368000 1.341000 
1 1 1   22    4   44 o   15.060   1.4000   15.780   1.9170   14.340   2.0420 1.437000 2.801000 
1 1 1   22    4   45 o   41.990   0.5635   41.500   0.8033   42.480   0.7904 -0.9822000 1.127000 
1 1 1   22    4   46 o   12.650   1.8940   14.000   2.7500   11.310   2.6050 2.688000 3.788000 
1 1 1   22    4   47 o   51.600   0.5553   50.950   0.8704   52.250   0.6897 -1.300000 1.111000 
1 1 1   22    4   48 o   25.750   0.9060   26.110   1.4200   25.390   1.1260 0.7164000 1.812000 
1 1 1   22    4   49 o   8.9320   1.8610   6.4730   2.9250   11.390   2.3010 -4.917000 3.721000 
1 1 1   22    4   50 o   29.510   0.7114   29.710   1.0460   29.320   0.9640 0.3891000 1.423000 
1 1 1   22    4   51 o   17.330   1.1950   16.520   1.8510   18.140   1.5130 -1.618000 2.391000 
1 1 1   22    4   52 o   6.8490   1.6630   9.1170   2.5260   4.5820   2.1630 4.535000 3.326000 
1 1 1   22    4   53 o   4.8880   2.2730   4.8880   2.2730  ?   ?       ?      ? 
1 1 1   22    4   54 f   8.3250   1.5700   12.270   2.3530   4.3790   2.0800 7.892000 3.140000 
1 1 1   22    4   55 o   12.500   1.3140   13.530   1.7410   11.480   1.9680 2.054000 2.628000 
1 1 1   22    4   56 o   7.8940   1.7050   6.7820   2.5060   9.0060   2.3120 -2.224000 3.409000 
1 1 1   22    4   57 o   14.680   1.2890   18.800   1.3020   10.560   2.2240 8.239000 2.577000 
1 1 1   22    4   58 o   7.5080   1.4790   4.8750   2.1100   10.140   2.0740 -5.265000 2.959000 
1 1 1   22    4   59 o   12.940   1.0780   12.400   1.4520   13.470   1.5930 -1.068000 2.155000 
1 1 1   22    4   60 o   4.5320   1.5440   4.0790   2.0400   4.9850   2.3190 -0.9056000 3.089000 
1 1 1   22    5    0 o  264.600   1.6870  264.600   1.6870  264.600   1.6870 0.000000 0.000000 
1 1 1   22    5    1 o   77.860   0.4375   77.790   0.6171   77.930   0.6203 -0.1460000 0.8750000 
1 1 1   22    5    2 o   80.550   0.4436   79.760   0.6224   81.340   0.6323 -1.580000 0.8872000 
1 1 1   22    5    3 o   53.960   0.4207   54.150   0.6020   53.770   0.5877 0.3780000 0.8413000 
1 1 1   22    5    4 o  117.000   0.5656  116.600   0.7973  117.300   0.8025 -0.7590000 1.131000 
1 1 1   22    5    5 o  118.000   0.5708  117.700   0.8054  118.300   0.8090 -0.6492000 1.142000 
1 1 1   22    5    6 o   31.490   0.5693   31.190   0.8038   31.780   0.8064 -0.5957000 1.139000 
1 1 1   22    5    7 o  102.400   0.5148  102.100   0.7247  102.700   0.7313 -0.6139000 1.030000 
1 1 1   22    5    8 o   71.240   0.4669   70.120   0.5975   72.360   0.7177 -2.241000 0.9338000 
1 1 1   22    5    9 o  195.300   0.8912  195.800   1.2630  194.800   1.2580 1.067000 1.782000 
1 1 1   22    5   10 o   96.890   0.4999   97.380   0.7064   96.400   0.7075 0.9817000 0.9998000 
1 1 1   22    5   11 o  117.900   0.6208  117.100   0.8077  118.700   0.9428 -1.682000 1.242000 
1 1 1   22    5   12 o   86.870   0.5052   85.580   0.6513   88.150   0.7726 -2.569000 1.010000 
1 1 1   22    5   13 o   52.550   0.4433   52.130   0.6249   52.960   0.6290 -0.8289000 0.8866000 
1 1 1   22    5   14 o   33.120   0.5718   32.400   0.7945   33.830   0.8226 -1.434000 1.144000 
1 1 1   22    5   15 o  108.100   0.5369  107.700   0.7564  108.500   0.7620 -0.7906000 1.074000 
1 1 1   22    5   16 o  180.300   0.8260  180.400   1.1690  180.100   1.1670 0.2999000 1.652000 
1 1 1   22    5   17 f   47.850   0.5049   47.900   0.7526   47.800   0.6733 0.9637000E-01 1.010000 
1 1 1   22    5   18 o   68.440   0.4432   67.940   0.6252   68.930   0.6284 -0.9813000 0.8865000 
1 1 1   22    5   19 o   53.940   0.4633   53.900   0.6555   53.980   0.6549 -0.7808000E-01 0.9266000 
1 1 1   22    5   20 o  171.600   0.7890  171.300   1.1130  172.000   1.1180 -0.7565000 1.578000 
1 1 1   22    5   21 o   14.740   1.5380   15.090   2.0970   14.400   2.2490 0.6822000 3.075000 
1 1 1   22    5   22 o   73.040   0.4417   73.990   0.6249   72.080   0.6245 1.913000 0.8834000 
1 1 1   22    5   23 o   72.720   0.4369   73.190   0.6214   72.240   0.6143 0.9487000 0.8738000 
1 1 1   22    5   24 o   46.650   0.4716   46.770   0.6689   46.530   0.6651 0.2368000 0.9433000 
1 1 1   22    5   25 o   55.810   0.4463   55.350   0.6300   56.270   0.6324 -0.9142000 0.8926000 
1 1 1   22    5   26 o   50.380   0.4609   50.210   0.6578   50.550   0.6459 -0.3379000 0.9219000 
1 1 1   22    5   27 o   26.480   0.7245   26.110   1.0520   26.840   0.9959 -0.7351000 1.449000 
1 1 1   22    5   28 o   75.700   0.4496   76.610   0.6384   74.790   0.6332 1.824000 0.8992000 
1 1 1   22    5   29 o   14.180   1.3570   16.350   1.5880   12.010   2.2000 4.346000 2.713000 
1 1 1   22    5   30 o   40.860   0.5207   41.400   0.7216   40.320   0.7509 1.081000 1.041000 
1 1 1   22    5   31 o   30.740   0.6435   31.180   0.8940   30.300   0.9259 0.8859000 1.287000 
1 1 1   22    5   32 o   39.780   0.5176   40.440   0.7455   39.120   0.7182 1.322000 1.035000 
1 1 1   22    5   33 o  130.000   0.5940  128.600   0.8775  131.400   0.8008 -2.862000 1.188000 
1 1 1   22    5   34 o   27.980   0.7336   27.870   1.0240   28.090   1.0510 -0.2168000 1.467000 
1 1 1   22    5   35 f   43.150   0.6747   46.030   0.8611   40.260   1.0390 5.771000 1.349000 
1 1 1   22    5   36 o   24.730   0.8338   24.630   1.1560   24.830   1.2020 -0.1920000 1.668000 
1 1 1   22    5   37 o   86.470   0.4903   86.000   0.6880   86.940   0.6988 -0.9323000 0.9807000 
1 1 1   22    5   38 o   44.440   0.6082   45.380   0.8354   43.490   0.8841 1.885000 1.216000 
1 1 1   22    5   39 o   45.760   0.5497   45.140   0.7324   46.380   0.8200 -1.244000 1.099000 
1 1 1   22    5   40 o   40.150   0.5713   40.010   0.8059   40.290   0.8101 -0.2795000 1.143000 
1 1 1   22    5   41 o   45.310   0.5257   45.470   0.7391   45.150   0.7478 0.3109000 1.051000 
1 1 1   22    5   42 o   31.060   0.6866   30.100   0.9792   32.020   0.9627 -1.926000 1.373000 
1 1 1   22    5   43 o   31.630   0.8020   30.820   1.2840   32.450   0.9609 -1.631000 1.604000 
1 1 1   22    5   44 o   32.950   0.7892   31.800   1.2920   34.090   0.9062 -2.290000 1.578000 
1 1 1   22    5   45 o   32.080   0.8011   31.150   1.3010   33.000   0.9347 -1.852000 1.602000 
1 1 1   22    5   46 o   6.9420   1.9760   6.0420   2.7630   7.8430   2.8250 -1.801000 3.951000 
1 1 1   22    5   47 o   41.700   0.5775   41.070   0.8491   42.320   0.7829 -1.249000 1.155000 
1 1 1   22    5   48 o   28.690   0.9430   29.220   1.5630   28.150   1.0560 1.070000 1.886000 
1 1 1   22    5   49 o   6.2320   1.8460   5.3540   2.5260   7.1090   2.6930 -1.755000 3.692000 
1 1 1   22    5   50 o   11.650   1.8590   14.280   2.5220   9.0320   2.7310 5.244000 3.717000 
1 1 1   22    5   51 o   41.320   0.5842   41.220   0.7741   41.420   0.8752 -0.1960000 1.168000 
1 1 1   22    5   52 o   5.6940   1.7090   4.6490   2.1610   6.7400   2.6470 -2.091000 3.418000 
1 1 1   22    5   53 o   5.9810   2.5000   5.9810   2.5000  ?   ?       ?      ? 
1 1 1   22    5   54 o   5.0730   1.5780   6.2190   2.5050   3.9270   1.9210 2.292000 3.157000 
1 1 1   22    5   55 o   10.070   1.5930   11.670   2.0090   8.4690   2.4710 3.203000 3.185000 
1 1 1   22    5   56 o   5.5410   1.6410   6.3010   2.4870   4.7820   2.1420 1.519000 3.282000 
1 1 1   22    5   57 o   14.070   1.1680   12.300   1.8380   15.840   1.4420 -3.537000 2.336000 
1 1 1   22    5   58 o   7.4600   1.6570   6.4400   2.3140   8.4800   2.3710 -2.040000 3.313000 
1 1 1   22    5   59 o   8.3730   1.6230   7.4310   2.2270   9.3150   2.3610 -1.885000 3.246000 
1 1 1   22    5   60 f   11.490   1.8310   9.5090   3.1520   13.480   1.8630 -3.968000 3.661000 
1 1 1   22    6    0 o  148.100   0.9774  148.100   0.9774  148.100   0.9774 0.000000 0.000000 
1 1 1   22    6    1 o   85.270   0.4611   85.420   0.6480   85.120   0.6560 0.3033000 0.9221000 
1 1 1   22    6    2 o  179.800   0.8242  180.600   1.1710  179.000   1.1600 1.588000 1.648000 
1 1 1   22    6    3 o  182.000   0.8329  182.000   1.1780  181.900   1.1780 0.9929000E-01 1.666000 
1 1 1   22    6    4 o   64.030   0.4200   64.020   0.5963   64.030   0.5915 -0.8865000E-02 0.8399000 
1 1 1   22    6    5 f  174.300   0.8003  174.800   1.1340  173.900   1.1290 0.9057000 1.601000 
1 1 1   22    6    6 o  104.000   0.5173  104.100   0.7305  104.000   0.7328 0.2396000E-01 1.035000 
1 1 1   22    6    7 o  136.900   0.6444  136.600   0.9080  137.200   0.9147 -0.6231000 1.289000 
1 1 1   22    6    8 o  129.100   0.6152  128.200   0.8626  129.900   0.8774 -1.758000 1.230000 
1 1 1   22    6    9 o   88.620   0.4788   89.460   0.6784   87.780   0.6759 1.671000 0.9576000 
1 1 1   22    6   10 o  129.300   0.6183  129.200   0.8736  129.400   0.8752 -0.2078000 1.237000 
1 1 1   22    6   11 o   37.080   0.5159   36.890   0.7206   37.280   0.7385 -0.3874000 1.032000 
1 1 1   22    6   12 o   52.320   0.4472   51.330   0.6334   53.300   0.6314 -1.970000 0.8944000 
1 1 1   22    6   13 o   56.960   0.4422   56.490   0.6265   57.420   0.6243 -0.9293000 0.8845000 
1 1 1   22    6   14 o   58.580   0.4472   58.020   0.6314   59.140   0.6336 -1.119000 0.8945000 
1 1 1   22    6   15 o   12.390   1.5660   12.530   2.1330   12.250   2.2950 0.2795000 3.133000 
1 1 1   22    6   16 o  138.400   0.6535  138.700   0.9266  138.100   0.9218 0.6096000 1.307000 
1 1 1   22    6   17 o  192.100   0.8773  192.800   1.2450  191.400   1.2370 1.425000 1.755000 
1 1 1   22    6   18 o   40.700   0.6030   40.660   0.8570   40.730   0.8484 -0.6836000E-01 1.206000 
1 1 1   22    6   19 o  148.500   0.6932  148.000   0.9779  149.000   0.9828 -0.9072000 1.386000 
1 1 1   22    6   20 o  102.000   0.5179  101.000   0.7276  103.100   0.7373 -2.065000 1.036000 
1 1 1   22    6   21 o   36.670   0.5561   36.390   0.7849   36.950   0.7880 -0.5597000 1.112000 
1 1 1   22    6   22 o   58.470   0.4414   57.420   0.6159   59.530   0.6324 -2.113000 0.8828000 
1 1 1   22    6   23 o   61.000   0.4725   60.400   0.7111   61.610   0.6224 -1.216000 0.9450000 
1 1 1   22    6   24 o   7.5910   1.8120   9.4130   2.6310   5.7700   2.4920 3.643000 3.624000 
1 1 1   22    6   25 o   58.140   0.4431   58.010   0.6254   58.280   0.6280 -0.2692000 0.8862000 
1 1 1   22    6   26 o   58.910   0.4422   58.720   0.6244   59.110   0.6264 -0.3934000 0.8844000 
1 1 1   22    6   27 o   20.820   0.8980   20.380   1.2960   21.270   1.2430 -0.8823000 1.796000 
1 1 1   22    6   28 o   29.280   0.6693   30.130   0.9144   28.430   0.9776 1.699000 1.339000 
1 1 1   22    6   29 o   32.160   0.5851   32.530   0.8356   31.800   0.8192 0.7353000 1.170000 
1 1 1   22    6   30 o   65.240   0.4809   65.730   0.7227   64.740   0.6345 0.9911000 0.9617000 
1 1 1   22    6   31 o   5.1660   1.6720   5.3380   2.4600   4.9940   2.2660 0.3445000 3.345000 
1 1 1   22    6   32 o   61.030   0.4573   61.390   0.6466   60.660   0.6469 0.7315000 0.9147000 
1 1 1   22    6   33 o  124.100   0.6049  124.300   0.8555  124.000   0.8553 0.2595000 1.210000 
1 1 1   22    6   34 o   34.920   0.6146   34.390   0.8778   35.450   0.8605 -1.054000 1.229000 
1 1 1   22    6   35 o   21.060   1.1220   21.010   1.4870   21.110   1.6810 -0.1073000 2.244000 
1 1 1   22    6   36 o   29.640   0.7029   29.370   1.0030   29.920   0.9855 -0.5518000 1.406000 
1 1 1   22    6   37 o   89.920   0.4984   90.360   0.7027   89.470   0.7070 0.8943000 0.9969000 
1 1 1   22    6   38 o   41.440   0.6098   42.670   0.8925   40.220   0.8313 2.445000 1.220000 
1 1 1   22    6   39 o   33.680   0.6367   32.410   0.9168   34.950   0.8839 -2.544000 1.273000 
1 1 1   22    6   40 o   16.330   1.5080   16.130   2.4230   16.530   1.7960 -0.4023000 3.016000 
1 1 1   22    6   41 o   58.000   0.5334   59.120   0.8220   56.890   0.6800 2.228000 1.067000 
1 1 1   22    6   42 o   25.100   0.9713   25.090   1.5560   25.110   1.1630 -0.1801000E-01 1.943000 
1 1 1   22    6   43 o   40.520   0.6727   41.340   1.0560   39.690   0.8337 1.642000 1.345000 
1 1 1   22    6   44 o   51.690   0.5314   51.720   0.7884   51.670   0.7127 0.4968000E-01 1.063000 
1 1 1   22    6   45 o   21.600   1.0490   22.360   1.5460   20.830   1.4190 1.527000 2.098000 
1 1 1   22    6   46 o   7.7380   2.0030   9.6150   3.0680   5.8610   2.5750 3.754000 4.006000 
1 1 1   22    6   47 o   45.330   0.6058   45.060   0.9508   45.600   0.7511 -0.5402000 1.212000 
1 1 1   22    6   48 o   24.920   1.3710   30.070   1.6210   19.760   2.2100 10.31000 2.741000 
1 1 1   22    6   49 o   18.690   1.2330   19.530   1.9110   17.840   1.5580 1.687000 2.465000 
1 1 1   22    6   50 o   7.9670   1.9740   8.0260   2.8210   7.9070   2.7630 0.1186000 3.948000 
1 1 1   22    6   51 o   32.630   0.6875   32.840   1.0360   32.410   0.9036 0.4293000 1.375000 
1 1 1   22    6   52 o   11.220   1.6590   14.100   1.9340   8.3360   2.6960 5.765000 3.318000 
1 1 1   22    6   53 o   4.7340   1.5390   5.4100   2.3650   4.0580   1.9700 1.352000 3.078000 
1 1 1   22    6   54 o   7.3330   1.9280   7.5560   2.6640   7.1100   2.7890 0.4461000 3.857000 
1 1 1   22    6   55 o   11.240   1.4460   12.180   1.8230   10.310   2.2450 1.863000 2.892000 
1 1 1   22    6   56 o   4.6360   1.5000   4.3300   2.0410   4.9420   2.1990 -0.6113000 3.000000 
1 1 1   22    6   57 o   8.7910   1.7590   7.3370   2.5060   10.250   2.4680 -2.909000 3.517000 
1 1 1   22    6   58 o   5.0720   1.4700   6.4940   2.3560   3.6490   1.7580 2.844000 2.939000 
1 1 1   22    6   59 o   7.0560   1.5430   5.5560   2.1960   8.5560   2.1670 -3.000000 3.085000 
1 1 1   22    6   60 o   8.2660   1.9930   7.5380   3.0300   8.9940   2.5900 -1.456000 3.986000 
1 1 1   22    7    0 o   90.660   0.6796   90.660   0.6796   90.660   0.6796 0.000000 0.000000 
1 1 1   22    7    1 o  102.300   0.5170  102.400   0.7311  102.300   0.7312 0.8053000E-01 1.034000 
1 1 1   22    7    2 o  134.700   0.6362  134.500   0.8989  134.900   0.9006 -0.3537000 1.272000 
1 1 1   22    7    3 o   81.100   0.4510   80.720   0.6376   81.470   0.6380 -0.7446000 0.9020000 
1 1 1   22    7    4 o  139.200   0.6557  139.500   0.9298  139.000   0.9247 0.5861000 1.311000 
1 1 1   22    7    5 o   43.810   0.4614   44.400   0.6537   43.220   0.6513 1.175000 0.9228000 
1 1 1   22    7    6 o   41.830   0.4726   42.090   0.6729   41.570   0.6639 0.5165000 0.9452000 
1 1 1   22    7    7 f  154.300   0.7173  154.800   1.0180  153.900   1.0110 0.9299000 1.435000 
1 1 1   22    7    8 o  170.400   0.7862  171.300   1.1180  169.500   1.1060 1.800000 1.572000 
1 1 1   22    7    9 o  120.900   0.5867  121.700   0.8345  120.100   0.8251 1.636000 1.173000 
1 1 1   22    7   10 o   71.060   0.4435   70.590   0.6272   71.530   0.6271 -0.9470000 0.8869000 
1 1 1   22    7   11 o   51.070   0.4457   50.900   0.6177   51.240   0.6429 -0.3355000 0.8915000 
1 1 1   22    7   12 o   71.800   0.4407   71.740   0.6272   71.860   0.6192 -0.1172000 0.8813000 
1 1 1   22    7   13 o  141.600   0.6663  140.900   0.9387  142.200   0.9459 -1.315000 1.333000 
1 1 1   22    7   14 o   55.770   0.4534   55.470   0.6295   56.070   0.6527 -0.5928000 0.9068000 
1 1 1   22    7   15 o  122.600   0.5941  123.600   0.8444  121.700   0.8361 1.865000 1.188000 
1 1 1   22    7   16 o   82.360   0.4692   82.810   0.6621   81.910   0.6650 0.8978000 0.9384000 
1 1 1   22    7   17 o   60.480   0.4525   60.690   0.6382   60.270   0.6417 0.4176000 0.9050000 
1 1 1   22    7   18 o   82.280   0.5356   82.150   0.7496   82.410   0.7651 -0.2568000 1.071000 
1 1 1   22    7   19 o   68.280   0.4446   67.950   0.6281   68.610   0.6296 -0.6680000 0.8893000 
1 1 1   22    7   20 o   66.170   0.4716   64.530   0.7069   67.820   0.6244 -3.295000 0.9432000 
1 1 1   22    7   21 o   70.160   0.4411   69.490   0.6153   70.830   0.6322 -1.334000 0.8822000 
1 1 1   22    7   22 o   88.400   0.4746   87.080   0.6647   89.730   0.6777 -2.650000 0.9492000 
1 1 1   22    7   23 o  100.500   0.5095  101.300   0.7252   99.640   0.7157 1.686000 1.019000 
1 1 1   22    7   24 o   16.170   1.1790   15.350   1.7570   16.990   1.5730 -1.645000 2.359000 
1 1 1   22    7   25 o   33.560   0.5930   33.140   0.8479   33.970   0.8292 -0.8363000 1.186000 
1 1 1   22    7   26 o   21.120   0.8417   22.780   1.1460   19.470   1.2330 3.314000 1.683000 
1 1 1   22    7   27 f   73.600   0.4247   73.670   0.6338   73.530   0.5656 0.1438000 0.8495000 
1 1 1   22    7   28 o   15.150   1.2690   14.030   1.9520   16.260   1.6210 -2.231000 2.537000 
1 1 1   22    7   29 o   58.770   0.4536   57.970   0.6366   59.570   0.6464 -1.607000 0.9073000 
1 1 1   22    7   30 o   34.860   0.6040   35.380   0.8400   34.340   0.8682 1.041000 1.208000 
1 1 1   22    7   31 o   47.070   0.4958   47.050   0.6930   47.080   0.7093 -0.3421000E-01 0.9916000 
1 1 1   22    7   32 o   27.680   0.7270   27.900   1.0100   27.470   1.0460 0.4275000 1.454000 
1 1 1   22    7   33 o  143.900   0.6811  142.400   0.9550  145.300   0.9712 -2.990000 1.362000 
1 1 1   22    7   34 o   30.990   0.7803   29.400   1.2760   32.590   0.8988 -3.191000 1.561000 
1 1 1   22    7   35 o   28.230   0.8472   27.480   1.3530   28.980   1.0200 -1.495000 1.694000 
1 1 1   22    7   36 o   20.160   0.9871   20.330   1.3250   19.980   1.4640 0.3481000 1.974000 
1 1 1   22    7   37 o   51.500   0.6330   53.500   1.0520   49.500   0.7046 4.006000 1.266000 
1 1 1   22    7   38 o   55.670   0.7903  ?   ?    55.670   0.7903      ?      ? 
1 1 1   22    7   39 o   12.760   1.8580   12.330   2.9170   13.190   2.3020 -0.8624000 3.716000 
1 1 1   22    7   40 o   21.330   1.1240   22.750   1.6830   19.910   1.4910 2.844000 2.248000 
1 1 1   22    7   41 o   11.090   1.9830   12.360   2.7670   9.8230   2.8400 2.534000 3.965000 
1 1 1   22    7   42 o   34.980   0.6959   34.050   1.0660   35.910   0.8948 -1.860000 1.392000 
1 1 1   22    7   43 o   41.620   0.6173   41.010   0.9450   42.230   0.7946 -1.218000 1.235000 
1 1 1   22    7   44 o   28.180   0.8570   28.440   1.3090   27.910   1.1070 0.5343000 1.714000 
1 1 1   22    7   45 o   29.880   0.8816   29.480   1.4280   30.280   1.0350 -0.7987000 1.763000 
1 1 1   22    7   46 o   5.6550   1.8390   6.0090   2.7720   5.3000   2.4180 0.7091000 3.679000 
1 1 1   22    7   47 o   22.570   1.0740   21.960   1.7250   23.170   1.2810 -1.203000 2.149000 
1 1 1   22    7   48 o   18.800   1.0920   18.870   1.5380   18.720   1.5520 0.1428000 2.185000 
1 1 1   22    7   49 o   10.450   1.8530   9.0040   2.8410   11.890   2.3800 -2.885000 3.706000 
1 1 1   22    7   50 o   14.870   1.3710   14.340   2.0490   15.390   1.8210 -1.048000 2.741000 
1 1 1   22    7   51 o   19.860   1.3230   20.460   1.6450   19.250   2.0710 1.211000 2.645000 
1 1 1   22    7   52 o   16.230   1.2190   14.650   1.9240   17.800   1.4960 -3.154000 2.437000 
1 1 1   22    7   53 o   15.380   1.5370   20.800   1.7810   9.9640   2.5050 10.84000 3.074000 
1 1 1   22    7   54 o   4.5460   1.5050   4.0210   1.9610   5.0720   2.2820 -1.051000 3.009000 
1 1 1   22    7   55 o   5.5620   1.6250   4.4850   2.0790   6.6390   2.4990 -2.154000 3.251000 
1 1 1   22    7   56 o   4.7800   1.5510   4.7210   2.1480   4.8390   2.2370 -0.1183000 3.102000 
1 1 1   22    7   57 o   4.7270   1.4870   4.2200   1.9740   5.2330   2.2250 -1.013000 2.975000 
1 1 1   22    7   58 o   5.4610   1.5840   5.9970   2.3410   4.9250   2.1330 1.072000 3.167000 
1 1 1   22    7   59 o   7.2520   1.5650   8.2200   2.1230   6.2830   2.3010 1.937000 3.130000 
1 1 1   22    7   60 o   7.2680   2.0030   9.0850   3.1420   5.4500   2.4840 3.635000 4.005000 
1 1 1   22    8    0 o  148.100   0.9821  148.100   0.9821  148.100   0.9821 0.000000 0.000000 
1 1 1   22    8    1 o   80.370   0.4489   80.540   0.6349   80.200   0.6348 0.3336000 0.8978000 
1 1 1   22    8    2 o  104.300   0.5255  103.700   0.7356  105.000   0.7507 -1.343000 1.051000 
1 1 1   22    8    3 o   88.200   0.4743   88.410   0.6786   88.000   0.6627 0.4066000 0.9485000 
1 1 1   22    8    4 o   92.340   0.4849   92.230   0.6881   92.440   0.6834 -0.2049000 0.9698000 
1 1 1   22    8    5 o   64.350   0.4281   64.050   0.5980   64.660   0.6128 -0.6130000 0.8562000 
1 1 1   22    8    6 o   74.150   0.4404   74.320   0.6183   73.980   0.6274 0.3432000 0.8808000 
1 1 1   22    8    7 o  160.200   0.7417  160.300   1.0490  160.100   1.0490 0.2293000 1.483000 
1 1 1   22    8    8 o  202.300   0.9215  202.300   1.3030  202.300   1.3030 -0.2620000E-01 1.843000 
1 1 1   22    8    9 o  164.300   0.7607  164.200   1.0750  164.400   1.0770 -0.1968000 1.521000 
1 1 1   22    8   10 o   48.210   0.4759   48.020   0.6799   48.400   0.6660 -0.3749000 0.9517000 
1 1 1   22    8   11 o   73.330   0.4487   73.380   0.6316   73.290   0.6376 0.8466000E-01 0.8975000 
1 1 1   22    8   12 o  127.600   0.6122  127.500   0.8638  127.700   0.8677 -0.2333000 1.224000 
1 1 1   22    8   13 o  115.200   0.5651  114.900   0.7993  115.400   0.7991 -0.4985000 1.130000 
1 1 1   22    8   14 o   78.980   0.6095   76.440   0.7480   81.520   0.9625 -5.080000 1.219000 
1 1 1   22    8   15 o  123.800   0.5985  123.800   0.8458  123.800   0.8469 0.3823000E-01 1.197000 
1 1 1   22    8   16 o   9.9540   1.8750   9.2350   2.6610   10.670   2.6420 -1.438000 3.750000 
1 1 1   22    8   17 o   44.070   0.5099   43.930   0.7230   44.210   0.7191 -0.2787000 1.020000 
1 1 1   22    8   18 o   79.340   0.4639   79.280   0.6522   79.390   0.6599 -0.1014000 0.9278000 
1 1 1   22    8   19 o  179.300   0.8223  179.200   1.1620  179.300   1.1630 -0.8568000E-01 1.645000 
1 1 1   22    8   20 o   60.290   0.4500   61.210   0.6401   59.370   0.6328 1.836000 0.9001000 
1 1 1   22    8   21 o  111.000   0.5474  111.300   0.7765  110.700   0.7718 0.6173000 1.095000 
1 1 1   22    8   22 o   60.890   0.4463   60.040   0.6301   61.750   0.6321 -1.705000 0.8925000 
1 1 1   22    8   23 o   96.580   0.5242   98.520   0.8421   94.650   0.6246 3.868000 1.048000 
1 1 1   22    8   24 o   67.060   0.4213   66.930   0.6263   67.190   0.5638 -0.2593000 0.8427000 
1 1 1   22    8   25 f   75.400   0.4544   76.100   0.6364   74.700   0.6487 1.402000 0.9088000 
1 1 1   22    8   26 o   32.970   0.5912   32.310   0.8274   33.630   0.8446 -1.318000 1.182000 
1 1 1   22    8   27 o   84.630   0.4705   83.930   0.6621   85.340   0.6688 -1.411000 0.9411000 
1 1 1   22    8   28 o   36.210   0.5608   35.950   0.7778   36.460   0.8082 -0.5120000 1.122000 
1 1 1   22    8   29 o   90.770   0.4891   91.440   0.6924   90.100   0.6910 1.338000 0.9782000 
1 1 1   22    8   30 o   15.880   1.6490   11.780   2.6200   19.980   2.0030 -8.206000 3.298000 
1 1 1   22    8   31 o   81.060   0.4657   80.590   0.6566   81.540   0.6607 -0.9468000 0.9315000 
1 1 1   22    8   32 o   19.860   0.9945   19.410   1.4190   20.310   1.3940 -0.8977000 1.989000 
1 1 1   22    8   33 o   43.550   0.5864   44.720   0.9060   42.380   0.7447 2.339000 1.173000 
1 1 1   22    8   34 o   52.930   0.5909   53.470   0.9658   52.390   0.6812 1.077000 1.182000 
1 1 1   22    8   35 o   42.960   0.7448   42.110   1.2240   43.820   0.8483 -1.711000 1.490000 
1 1 1   22    8   36 f   11.360   1.9510   12.630   2.8560   10.090   2.6570 2.544000 3.901000 
1 1 1   22    8   37 o   19.220   1.5770   17.110   2.6560   21.320   1.7010 -4.209000 3.154000 
1 1 1   22    8   38 o   54.920   0.5389   55.190   0.7351   54.650   0.7883 0.5340000 1.078000 
1 1 1   22    8   39 o   36.280   0.6581   35.700   0.9927   36.870   0.8642 -1.170000 1.316000 
1 1 1   22    8   40 o   18.350   1.2530   20.100   1.7160   16.600   1.8280 3.503000 2.507000 
1 1 1   22    8   41 f   62.660   0.5012   63.130   0.7407   62.180   0.6754 0.9464000 1.002000 
1 1 1   22    8   42 o   53.750   0.5257   53.250   0.7778   54.250   0.7075 -0.9994000 1.051000 
1 1 1   22    8   43 o   51.350   0.5449   51.670   0.8036   51.030   0.7362 0.6390000 1.090000 
1 1 1   22    8   44 o   6.9200   2.0710   7.0780   3.0970   6.7610   2.7520 0.3171000 4.143000 
1 1 1   22    8   45 o   9.5470   2.0010   6.7880   3.1230   12.310   2.5020 -5.518000 4.002000 
1 1 1   22    8   46 o   11.710   2.0270   11.070   3.2760   12.350   2.3890 -1.280000 4.054000 
1 1 1   22    8   47 o   14.880   1.5600   13.360   2.3610   16.410   2.0400 -3.047000 3.120000 
1 1 1   22    8   48 o   18.060   1.2620   18.170   1.8930   17.950   1.6710 0.2116000 2.524000 
1 1 1   22    8   49 o   17.910   1.1670   16.890   1.8040   18.930   1.4790 -2.040000 2.333000 
1 1 1   22    8   50 o   15.760   1.3180   16.770   1.7510   14.740   1.9710 2.034000 2.636000 
1 1 1   22    8   51 o   30.990   0.7805   32.640   1.0950   29.330   1.1130 3.308000 1.561000 
1 1 1   22    8   52 o   13.500   1.5110   16.110   1.7640   10.880   2.4550 5.230000 3.023000 
1 1 1   22    8   53 o   11.320   1.7520   15.460   2.1200   7.1820   2.7900 8.281000 3.504000 
1 1 1   22    8   54 o   5.7560   1.7010   4.8430   2.2400   6.6680   2.5600 -1.825000 3.402000 
1 1 1   22    8   55 f   5.2220   1.6090   5.0490   2.2960   5.3950   2.2540 -0.3461000 3.218000 
1 1 1   22    8   56 o   4.6800   1.4770   3.9710   1.9080   5.3890   2.2560 -1.419000 2.955000 
1 1 1   22    8   57 o   4.5280   1.4660   4.4570   2.0620   4.5990   2.0860 -0.1424000 2.933000 
1 1 1   22    8   58 o   4.9830   1.5130   4.4820   2.0220   5.4840   2.2500 -1.002000 3.025000 
1 1 1   22    8   59 o   12.070   1.4230   8.6920   2.4940   15.450   1.3720 -6.756000 2.847000 
1 1 1   22    9    0 o   84.110   0.6710   84.110   0.6710   84.110   0.6710 0.000000 0.000000 
1 1 1   22    9    1 o   63.070   0.4302   62.880   0.6029   63.260   0.6139 -0.3773000 0.8605000 
1 1 1   22    9    2 o  209.600   0.9542  208.200   1.3410  211.000   1.3570 -2.768000 1.908000 
1 1 1   22    9    3 o  319.900   1.4370  320.200   2.0340  319.600   2.0290 0.5705000 2.873000 
1 1 1   22    9    4 o   69.280   0.4781   67.320   0.6159   71.240   0.7316 -3.920000 0.9563000 
1 1 1   22    9    5 o  212.900   0.9680  213.000   1.3690  212.900   1.3690 0.3683000E-01 1.936000 
1 1 1   22    9    6 o   41.040   0.4956   40.530   0.7047   41.540   0.6971 -1.012000 0.9912000 
1 1 1   22    9    7 o  174.700   0.8034  175.100   1.1380  174.300   1.1340 0.7429000 1.607000 
1 1 1   22    9    8 o  157.000   0.7306  157.100   1.0330  157.000   1.0340 0.5234000E-01 1.461000 
1 1 1   22    9    9 o   80.470   0.4597   80.190   0.6443   80.750   0.6557 -0.5580000 0.9193000 
1 1 1   22    9   10 o   58.540   0.4480   58.060   0.6360   59.010   0.6311 -0.9406000 0.8960000 
1 1 1   22    9   11 o   53.320   0.4701   52.770   0.6667   53.870   0.6629 -1.107000 0.9402000 
1 1 1   22    9   12 o   81.680   0.4657   80.790   0.6554   82.580   0.6618 -1.791000 0.9314000 
1 1 1   22    9   13 o  120.700   0.5860  120.300   0.8263  121.100   0.8311 -0.7551000 1.172000 
1 1 1   22    9   14 o   99.180   0.5143   98.910   0.7275   99.450   0.7272 -0.5377000 1.029000 
1 1 1   22    9   15 o   60.890   0.4552   60.680   0.6367   61.090   0.6507 -0.4066000 0.9104000 
1 1 1   22    9   16 o   38.020   0.5892   37.510   0.7687   38.520   0.8930 -1.013000 1.178000 
1 1 1   22    9   17 o   44.230   0.5927   43.920   0.8368   44.540   0.8396 -0.6169000 1.185000 
1 1 1   22    9   18 o   71.420   0.4597   72.540   0.6441   70.290   0.6560 2.243000 0.9193000 
1 1 1   22    9   19 o  172.300   0.7532  172.700   1.1230  172.000   1.0040 0.6364000 1.506000 
1 1 1   22    9   20 o   21.090   0.9777   20.190   1.6000   21.990   1.1250 -1.801000 1.955000 
1 1 1   22    9   21 o   76.280   0.4488   77.590   0.6316   74.970   0.6379 2.617000 0.8976000 
1 1 1   22    9   22 o   36.060   0.5646   37.250   0.7499   34.860   0.8443 2.389000 1.129000 
1 1 1   22    9   23 o  110.900   0.5479  111.400   0.7759  110.400   0.7738 0.9943000 1.096000 
1 1 1   22    9   24 o   70.550   0.4473   70.420   0.6274   70.690   0.6376 -0.2742000 0.8945000 
1 1 1   22    9   25 o   74.120   0.4525   75.040   0.6417   73.210   0.6381 1.837000 0.9050000 
1 1 1   22    9   26 o   38.760   0.5348   38.740   0.7479   38.770   0.7645 -0.3119000E-01 1.070000 
1 1 1   22    9   27 o  110.900   0.5478  109.800   0.7681  111.900   0.7812 -2.063000 1.096000 
1 1 1   22    9   28 o   23.450   0.8230   24.240   1.1120   22.650   1.2140 1.592000 1.646000 
1 1 1   22    9   29 o   34.850   0.6958   34.990   0.9970   34.700   0.9709 0.2910000 1.392000 
1 1 1   22    9   30 o   23.530   0.9713   24.730   1.4810   22.320   1.2570 2.411000 1.943000 
1 1 1   22    9   31 o   20.110   1.1710   18.900   1.9470   21.320   1.3030 -2.416000 2.343000 
1 1 1   22    9   32 o   33.510   0.7133   33.720   1.1180   33.310   0.8856 0.4150000 1.427000 
1 1 1   22    9   33 o   6.6190   1.9440   8.2280   3.1210   5.0090   2.3180 3.219000 3.887000 
1 1 1   22    9   34 o   21.450   1.1090   19.840   1.8530   23.070   1.2190 -3.223000 2.218000 
1 1 1   22    9   35 o   16.630   1.2850   16.700   1.8830   16.570   1.7480 0.1311000 2.569000 
1 1 1   22    9   36 o   25.130   0.9344   24.830   1.4750   25.430   1.1480 -0.5950000 1.869000 
1 1 1   22    9   37 o   51.580   0.5567   53.830   0.8489   49.320   0.7203 4.506000 1.113000 
1 1 1   22    9   38 o   55.220   0.5478   54.730   0.7630   55.700   0.7861 -0.9688000 1.096000 
1 1 1   22    9   39 o   78.050   0.4907   77.860   0.7112   78.240   0.6762 -0.3861000 0.9813000 
1 1 1   22    9   40 o   25.160   0.9405   25.410   1.3890   24.920   1.2690 0.4828000 1.881000 
1 1 1   22    9   41 o   42.320   0.5967   42.210   0.8772   42.440   0.8091 -0.2333000 1.193000 
1 1 1   22    9   42 o   31.180   0.8538   30.040   1.3810   32.320   1.0050 -2.275000 1.708000 
1 1 1   22    9   43 o   39.500   0.6767   40.580   1.0320   38.430   0.8751 2.150000 1.353000 
1 1 1   22    9   44 o   18.860   1.4830   17.710   2.3850   20.000   1.7610 -2.288000 2.965000 
1 1 1   22    9   45 o   16.520   1.4420   17.140   1.8360   15.910   2.2250 1.235000 2.884000 
1 1 1   22    9   46 o   8.0300   2.0150   6.9400   2.8470   9.1190   2.8520 -2.179000 4.030000 
1 1 1   22    9   47 o   45.170   0.5527   43.710   0.8169   46.620   0.7447 -2.905000 1.105000 
1 1 1   22    9   48 o   11.240   1.8830   12.320   2.5280   10.170   2.7910 2.153000 3.766000 
1 1 1   22    9   49 o   26.660   0.7748   27.380   1.0920   25.940   1.0990 1.438000 1.550000 
1 1 1   22    9   50 o   19.270   1.0510   19.240   1.5310   19.300   1.4400 -0.6641000E-01 2.102000 
1 1 1   22    9   51 o   23.490   0.8701   24.720   1.1850   22.270   1.2750 2.449000 1.740000 
1 1 1   22    9   52 o   16.350   1.2350   18.510   1.5780   14.200   1.9000 4.314000 2.469000 
1 1 1   22    9   53 o   19.550   1.5000   19.550   1.5000  ?   ?       ?      ? 
1 1 1   22    9   54 f   5.5940   1.6570   6.9940   2.6500   4.1940   1.9900 2.800000 3.314000 
1 1 1   22    9   55 o   10.560   1.6050   9.0960   2.6480   12.020   1.8140 -2.924000 3.210000 
1 1 1   22    9   56 o   8.0340   1.8150   7.9220   2.7270   8.1460   2.3970 -0.2244000 3.630000 
1 1 1   22    9   57 o   13.140   1.3230   14.120   1.8110   12.150   1.9290 1.974000 2.646000 
1 1 1   22    9   58 o   4.1550   1.3640   3.0930   1.5460   5.2160   2.2490 -2.124000 2.729000 
1 1 1   22    9   59 o   8.2670   1.8710   8.9410   2.8040   7.5930   2.4790 1.349000 3.743000 
1 1 1   22   10    0 f   55.280   0.6514   55.280   0.6514   55.280   0.6514 0.000000 0.000000 
1 1 1   22   10    1 o   23.700   0.7933   23.700   1.1270   23.710   1.1170 -0.1575000E-01 1.587000 
1 1 1   22   10    2 o   81.440   0.6092   79.850   0.7786   83.040   0.9372 -3.186000 1.218000 
1 1 1   22   10    3 o  135.800   0.6464  135.100   0.9120  136.500   0.9163 -1.418000 1.293000 
1 1 1   22   10    4 o  117.200   0.5757  117.700   0.8156  116.800   0.8129 0.9469000 1.151000 
1 1 1   22   10    5 o  109.200   0.5473  108.800   0.7725  109.600   0.7756 -0.8094000 1.095000 
1 1 1   22   10    6 f   95.880   0.5034   96.000   0.7104   95.760   0.7134 0.2373000 1.007000 
1 1 1   22   10    7 o  249.000   1.1250  249.200   1.5930  248.800   1.5900 0.4321000 2.251000 
1 1 1   22   10    8 o   66.760   0.4909   65.960   0.6360   67.550   0.7478 -1.585000 0.9817000 
1 1 1   22   10    9 o   70.430   0.4525   71.100   0.6387   69.760   0.6410 1.345000 0.9049000 
1 1 1   22   10   10 o  135.800   0.6461  136.500   0.9188  135.100   0.9087 1.456000 1.292000 
1 1 1   22   10   11 o  151.800   0.7112  153.100   1.0140  150.500   0.9980 2.586000 1.422000 
1 1 1   22   10   12 o   85.400   0.4814   85.320   0.6834   85.480   0.6783 -0.1582000 0.9628000 
1 1 1   22   10   13 o  130.000   0.5917  129.600   0.8786  130.400   0.7928 -0.7766000 1.183000 
1 1 1   22   10   14 o   72.800   0.4442   73.460   0.6625   72.130   0.5921 1.337000 0.8885000 
1 1 1   22   10   15 o   97.810   0.4866   98.230   0.7248   97.380   0.6495 0.8488000 0.9732000 
1 1 1   22   10   16 f   73.820   0.6097   74.520   0.7738   73.110   0.9425 1.418000 1.219000 
1 1 1   22   10   17 o   72.740   0.4984   73.550   0.6567   71.930   0.7499 1.615000 0.9968000 
1 1 1   22   10   18 o  111.800   0.5576  112.400   0.7910  111.300   0.7861 1.063000 1.115000 
1 1 1   22   10   19 o   61.930   0.5032   61.510   0.6380   62.360   0.7782 -0.8419000 1.006000 
1 1 1   22   10   20 o   80.630   0.4641   80.150   0.6484   81.110   0.6643 -0.9628000 0.9283000 
1 1 1   22   10   21 o   90.360   0.4837   90.890   0.6816   89.830   0.6865 1.059000 0.9674000 
1 1 1   22   10   22 o   78.790   0.5335   78.530   0.7626   79.050   0.7464 -0.5229000 1.067000 
1 1 1   22   10   23 o   85.300   0.4682   85.380   0.6608   85.230   0.6634 0.1472000 0.9364000 
1 1 1   22   10   24 o   38.210   0.5976   38.340   0.9121   38.070   0.7725 0.2695000 1.195000 
1 1 1   22   10   25 o   89.940   0.5241   90.570   0.7960   89.300   0.6820 1.272000 1.048000 
1 1 1   22   10   26 o   26.900   0.8115   26.770   1.2630   27.020   1.0190 -0.2512000 1.623000 
1 1 1   22   10   27 o   81.410   0.5110   80.520   0.7775   82.300   0.6634 -1.784000 1.022000 
1 1 1   22   10   28 o   50.610   0.5269   50.240   0.8050   50.990   0.6801 -0.7504000 1.054000 
1 1 1   22   10   29 o   69.230   0.6013   69.730   0.9290   68.740   0.7637 0.9990000 1.203000 
1 1 1   22   10   30 o   11.000   1.8380   12.830   2.4490   9.1740   2.7410 3.658000 3.676000 
1 1 1   22   10   31 o   60.790   0.4726   61.510   0.6838   60.060   0.6527 1.448000 0.9453000 
1 1 1   22   10   32 o   68.330   0.4718   69.080   0.6848   67.570   0.6493 1.516000 0.9437000 
1 1 1   22   10   33 o   25.510   0.8714   24.750   1.3270   26.260   1.1290 -1.515000 1.743000 
1 1 1   22   10   34 o   12.890   1.7500   16.150   2.0590   9.6370   2.8310 6.514000 3.501000 
1 1 1   22   10   35 o   63.960   0.4762   63.250   0.6884   64.670   0.6581 -1.418000 0.9523000 
1 1 1   22   10   36 o   11.150   1.4670   4.8160   2.4110   17.480   1.6730 -12.66000 2.935000 
1 1 1   22   10   37 o   36.560   0.9892  ?   ?    36.560   0.9892      ?      ? 
1 1 1   22   10   38 o   21.870   1.0540   20.430   1.6730   23.310   1.2820 -2.882000 2.108000 
1 1 1   22   10   39 o   9.1410   2.0890   8.3110   3.0510   9.9720   2.8540 -1.661000 4.178000 
1 1 1   22   10   40 o   8.1290   2.1300   7.9450   3.1250   8.3120   2.8960 -0.3668000 4.261000 
1 1 1   22   10   41 o   31.850   0.8142   31.650   1.3000   32.050   0.9811 -0.4005000 1.628000 
1 1 1   22   10   42 o   32.590   0.8188   31.990   1.3030   33.190   0.9925 -1.201000 1.638000 
1 1 1   22   10   43 o   10.300   2.0030   9.3120   2.9570   11.280   2.7020 -1.967000 4.006000 
1 1 1   22   10   44 o   29.150   0.8019   29.050   1.1410   29.250   1.1270 -0.2010000 1.604000 
1 1 1   22   10   45 o   30.460   0.7678   30.980   1.0840   29.950   1.0880 1.032000 1.536000 
1 1 1   22   10   46 o   21.960   1.0100   22.430   1.4370   21.490   1.4210 0.9444000 2.021000 
1 1 1   22   10   47 o   15.350   1.7820   14.220   2.5270   16.480   2.5150 -2.255000 3.565000 
1 1 1   22   10   48 o   42.210   0.5682   41.300   0.8181   43.120   0.7888 -1.813000 1.136000 
1 1 1   22   10   49 o   7.9090   1.8710   10.260   2.8120   5.5610   2.4680 4.696000 3.741000 
1 1 1   22   10   50 o   20.550   1.1320   19.790   1.7970   21.320   1.3790 -1.532000 2.265000 
1 1 1   22   10   51 o   35.070   0.6865   36.130   1.0420   34.010   0.8945 2.129000 1.373000 
1 1 1   22   10   52 o   21.630   0.9270   22.900   1.4450   20.350   1.1610 2.548000 1.854000 
1 1 1   22   10   53 o   4.9100   1.6290   5.3810   2.5150   4.4390   2.0710 0.9420000 3.258000 
1 1 1   22   10   54 o   5.2100   1.6260   6.2040   2.5640   4.2160   2.0000 1.988000 3.252000 
1 1 1   22   10   55 o   17.870   1.1060   18.040   1.4450   17.700   1.6760 0.3421000 2.213000 
1 1 1   22   10   56 f   18.440   0.9885   18.820   1.4340   18.070   1.3610 0.7507000 1.977000 
1 1 1   22   10   57 o   17.570   0.9836   19.340   1.2690   15.800   1.5030 3.539000 1.967000 
1 1 1   22   10   58 o   5.4140   1.6030   4.4230   2.0660   6.4050   2.4520 -1.982000 3.207000 
1 1 1   22   10   59 o   5.9720   1.5590   3.8940   1.9250   8.0500   2.4530 -4.157000 3.118000 
1 1 1   22   11    0 o   68.420   0.6436   68.420   0.6436   68.420   0.6436 0.000000 0.000000 
1 1 1   22   11    1 o  158.200   0.7376  158.200   1.0440  158.300   1.0420 -0.1008000 1.475000 
1 1 1   22   11    2 o   53.620   0.4953   52.840   0.6490   54.390   0.7483 -1.543000 0.9905000 
1 1 1   22   11    3 o   75.620   0.4660   75.910   0.6655   75.320   0.6524 0.5961000 0.9320000 
1 1 1   22   11    4 o  238.200   1.0790  239.100   1.5320  237.400   1.5200 1.618000 2.158000 
1 1 1   22   11    5 o  159.700   0.7451  160.000   1.0570  159.400   1.0510 0.6096000 1.490000 
1 1 1   22   11    6 o  116.500   0.5761  115.700   0.8094  117.300   0.8199 -1.634000 1.152000 
1 1 1   22   11    7 o  144.500   0.6475  143.900   0.9603  145.000   0.8689 -1.103000 1.295000 
1 1 1   22   11    8 o   76.770   0.4437   77.050   0.6504   76.490   0.6036 0.5547000 0.8874000 
1 1 1   22   11    9 o   55.780   0.4825   56.710   0.6582   54.840   0.7057 1.869000 0.9650000 
1 1 1   22   11   10 o  197.100   0.9024  196.200   1.2700  198.100   1.2830 -1.856000 1.805000 
1 1 1   22   11   11 o  105.100   0.5423  105.200   0.7681  105.000   0.7658 0.2448000 1.085000 
1 1 1   22   11   12 f   37.160   0.5798   36.150   0.8317   38.170   0.8081 -2.026000 1.160000 
1 1 1   22   11   13 o  127.300   0.6169  128.000   0.8735  126.600   0.8713 1.410000 1.234000 
1 1 1   22   11   14 o  118.300   0.5832  118.300   0.8223  118.400   0.8271 -0.1014000 1.166000 
1 1 1   22   11   15 o  114.800   0.6161  115.700   0.8105  113.900   0.9283 1.797000 1.232000 
1 1 1   22   11   16 o   83.960   0.4869   84.170   0.6796   83.760   0.6973 0.4099000 0.9737000 
1 1 1   22   11   17 o  217.000   1.0660  217.500   1.6150  216.500   1.3920 1.037000 2.132000 
1 1 1   22   11   18 o  121.000   0.6886  121.000   0.9702  121.000   0.9775 -0.1338000E-01 1.377000 
1 1 1   22   11   19 o   97.890   0.5532   99.030   0.8389   96.760   0.7213 2.274000 1.106000 
1 1 1   22   11   20 o   83.120   0.5085   84.240   0.7770   81.990   0.6562 2.249000 1.017000 
1 1 1   22   11   21 o   46.580   0.5353   47.370   0.8083   45.800   0.7019 1.568000 1.071000 
1 1 1   22   11   22 o   59.810   0.4540   60.410   0.6519   59.210   0.6321 1.200000 0.9081000 
1 1 1   22   11   23 o   91.170   0.4882   90.950   0.6950   91.380   0.6858 -0.4359000 0.9764000 
1 1 1   22   11   24 o   26.870   0.7692   27.970   1.0800   25.780   1.0960 2.188000 1.538000 
1 1 1   22   11   25 o   28.640   0.7296   30.170   1.0020   27.110   1.0600 3.060000 1.459000 
1 1 1   22   11   26 o   41.990   0.5463   41.820   0.8124   42.160   0.7308 -0.3386000 1.093000 
1 1 1   22   11   27 o   82.900   0.4788   82.770   0.6856   83.040   0.6687 -0.2617000 0.9577000 
1 1 1   22   11   28 o   44.240   0.7042   42.830   1.1270   45.640   0.8448 -2.811000 1.408000 
1 1 1   22   11   29 o   78.240   0.5094   77.970   0.6859   78.520   0.7534 -0.5562000 1.019000 
1 1 1   22   11   30 o   38.830   0.5895   39.320   0.8494   38.340   0.8176 0.9819000 1.179000 
1 1 1   22   11   31 o   60.690   0.4803   61.520   0.7030   59.850   0.6547 1.661000 0.9606000 
1 1 1   22   11   32 o   66.690   0.4790   67.250   0.6917   66.120   0.6629 1.129000 0.9581000 
1 1 1   22   11   33 o   70.550   0.4791   70.000   0.6975   71.090   0.6571 -1.091000 0.9583000 
1 1 1   22   11   34 o   21.200   1.0460   20.710   1.5820   21.700   1.3700 -0.9947000 2.093000 
1 1 1   22   11   35 o   26.030   0.8480   27.240   1.2130   24.810   1.1850 2.432000 1.696000 
1 1 1   22   11   36 o   46.340   0.6971   45.390   0.9237   47.290   1.0440 -1.901000 1.394000 
1 1 1   22   11   37 o   20.270   1.6580   25.960   1.4940   14.570   2.9600 11.39000 3.315000 
1 1 1   22   11   38 o   29.990   0.7604   29.300   1.1500   30.690   0.9955 -1.386000 1.521000 
1 1 1   22   11   39 o   31.120   0.8003   32.150   1.2170   30.090   1.0390 2.058000 1.601000 
1 1 1   22   11   40 f   16.410   1.5160   16.420   2.4030   16.410   1.8500 0.1561000E-01 3.033000 
1 1 1   22   11   41 o   49.660   0.6013   50.290   0.9356   49.030   0.7557 1.253000 1.203000 
1 1 1   22   11   42 o   26.510   0.8708   27.080   1.2080   25.940   1.2540 1.146000 1.742000 
1 1 1   22   11   43 o   30.560   0.7708   31.420   1.0820   29.710   1.0980 1.701000 1.542000 
1 1 1   22   11   44 o   29.260   0.7951   29.490   1.1210   29.040   1.1270 0.4542000 1.590000 
1 1 1   22   11   45 o   33.560   0.7033   33.900   0.9892   33.220   1.0000 0.6830000 1.407000 
1 1 1   22   11   46 o   20.910   1.0660   21.120   1.5250   20.700   1.4910 0.4219000 2.133000 
1 1 1   22   11   47 o   26.200   0.9124   26.850   1.3510   25.560   1.2270 1.281000 1.825000 
1 1 1   22   11   48 o   21.780   0.9789   20.080   1.4740   23.480   1.2890 -3.397000 1.958000 
1 1 1   22   11   49 o   14.000   1.5200   15.600   1.9680   12.400   2.3160 3.197000 3.039000 
1 1 1   22   11   50 o   15.460   1.5220   15.470   2.3400   15.450   1.9480 0.1561000E-01 3.045000 
1 1 1   22   11   51 o   35.010   0.6082   34.530   0.9254   35.490   0.7895 -0.9575000 1.216000 
1 1 1   22   11   52 o   35.680   0.5978   35.760   0.8515   35.600   0.8392 0.1674000 1.196000 
1 1 1   22   11   53 o   27.140   0.7470   26.960   1.0940   27.310   1.0170 -0.3480000 1.494000 
1 1 1   22   11   54 o   11.540   1.6560   13.050   2.1370   10.030   2.5310 3.017000 3.313000 
1 1 1   22   11   55 o   14.220   1.3830   15.720   1.7870   12.710   2.1100 3.011000 2.765000 
1 1 1   22   11   56 o   10.020   1.8210   9.6940   2.6770   10.350   2.4690 -0.6592000 3.642000 
1 1 1   22   11   57 o   19.230   0.9038   19.080   1.2850   19.380   1.2720 -0.3016000 1.808000 
1 1 1   22   11   58 f   8.4140   1.7760   8.7190   2.4890   8.1090   2.5340 0.6106000 3.552000 
1 1 1   22   11   59 o   6.8420   1.8400   7.0410   2.7420   6.6440   2.4560 0.3966000 3.681000 
1 1 1   22   12    0 o  105.800   0.7778  105.800   0.7778  105.800   0.7778 0.000000 0.000000 
1 1 1   22   12    1 o   83.340   0.4880   83.910   0.6902   82.770   0.6902 1.141000 0.9761000 
1 1 1   22   12    2 o   53.610   0.5113   53.840   0.7098   53.380   0.7360 0.4572000 1.023000 
1 1 1   22   12    3 o  102.700   0.5397  103.000   0.7702  102.400   0.7563 0.6244000 1.079000 
1 1 1   22   12    4 o  265.700   1.2010  266.900   1.7050  264.600   1.6910 2.310000 2.401000 
1 1 1   22   12    5 o   71.110   0.4785   70.040   0.6736   72.170   0.6797 -2.132000 0.9569000 
1 1 1   22   12    6 o  162.200   0.7580  162.100   1.0710  162.300   1.0730 -0.2142000 1.516000 
1 1 1   22   12    7 o   49.040   0.5411   48.090   0.7605   49.980   0.7701 -1.890000 1.082000 
1 1 1   22   12    8 o  119.500   0.5947  120.600   0.8466  118.500   0.8354 2.097000 1.189000 
1 1 1   22   12    9 o   37.440   0.7062   35.700   0.9486   39.170   1.0460 -3.467000 1.412000 
1 1 1   22   12   10 o  160.100   0.7490  159.100   1.0520  161.200   1.0660 -2.019000 1.498000 
1 1 1   22   12   11 f  181.300   0.8361  181.400   1.1840  181.200   1.1810 0.2001000 1.672000 
1 1 1   22   12   12 o  142.100   0.6768  142.500   0.9637  141.600   0.9504 0.9670000 1.354000 
1 1 1   22   12   13 f  153.800   0.7228  153.700   1.0220  153.900   1.0220 -0.1873000 1.446000 
1 1 1   22   12   14 o  107.900   0.5566  107.000   0.7876  108.700   0.7868 -1.685000 1.113000 
1 1 1   22   12   15 o   85.610   0.5329   87.380   0.7141   83.850   0.7912 3.525000 1.066000 
1 1 1   22   12   16 o  124.300   0.6092  124.700   0.8684  123.800   0.8547 0.9448000 1.218000 
1 1 1   22   12   17 o  105.000   0.5843  105.400   0.8854  104.700   0.7627 0.6824000 1.169000 
1 1 1   22   12   18 o  109.000   0.5535  108.900   0.7895  109.200   0.7759 -0.3444000 1.107000 
1 1 1   22   12   19 o   75.640   0.4726   75.910   0.6769   75.360   0.6598 0.5553000 0.9453000 
1 1 1   22   12   20 o   67.420   0.4576   68.650   0.6579   66.190   0.6361 2.456000 0.9151000 
1 1 1   22   12   21 o   59.860   0.4602   61.210   0.6619   58.520   0.6395 2.690000 0.9203000 
1 1 1   22   12   22 o   60.190   0.4578   60.410   0.6620   59.980   0.6325 0.4309000 0.9156000 
1 1 1   22   12   23 f   72.370   0.4998   73.550   0.7706   71.200   0.6367 2.346000 0.9996000 
1 1 1   22   12   24 o   19.830   1.0210   19.820   1.4820   19.840   1.4040 -0.1990000E-01 2.041000 
1 1 1   22   12   25 o   68.740   0.4580   68.450   0.6566   69.040   0.6387 -0.5879000 0.9161000 
1 1 1   22   12   26 o   33.690   0.6585   33.230   0.9862   34.160   0.8728 -0.9266000 1.317000 
1 1 1   22   12   27 o   39.860   0.6186   41.750   0.9495   37.970   0.7932 3.781000 1.237000 
1 1 1   22   12   28 o   5.8830   1.8380   4.5950   2.2340   7.1710   2.9200 -2.576000 3.676000 
1 1 1   22   12   29 o  118.300   0.5853  117.800   0.8294  118.800   0.8260 -1.061000 1.171000 
1 1 1   22   12   30 o   26.580   0.8213   26.650   1.2010   26.500   1.1200 0.1492000 1.643000 
1 1 1   22   12   31 o   33.890   0.6735   32.190   1.0180   35.600   0.8820 -3.417000 1.347000 
1 1 1   22   12   32 o   38.760   0.6006   38.550   0.8756   38.970   0.8223 -0.4197000 1.201000 
1 1 1   22   12   33 o   42.430   0.8263   37.610   1.2900   47.240   1.0330 -9.625000 1.653000 
1 1 1   22   12   34 o   31.010   0.7248   31.270   1.0680   30.750   0.9803 0.5218000 1.450000 
1 1 1   22   12   35 o   47.840   0.5364   47.670   0.7898   48.010   0.7262 -0.3442000 1.073000 
1 1 1   22   12   36 o   56.210   0.5506   56.540   0.8489   55.890   0.7016 0.6501000 1.101000 
1 1 1   22   12   37 o   34.220   0.7679   34.610   1.1790   33.820   0.9835 0.7977000 1.536000 
1 1 1   22   12   38 o   18.510   1.2970   19.070   1.9690   17.960   1.6870 1.114000 2.593000 
1 1 1   22   12   39 f   26.470   0.9334   28.000   1.3850   24.940   1.2520 3.059000 1.867000 
1 1 1   22   12   40 o   38.680   0.6230   38.980   0.8831   38.370   0.8791 0.6072000 1.246000 
1 1 1   22   12   41 o   66.890   0.4906   66.840   0.6997   66.940   0.6880 -0.1029000 0.9813000 
1 1 1   22   12   42 o   14.890   1.6240   17.310   1.8750   12.470   2.6520 4.838000 3.248000 
1 1 1   22   12   43 o   24.830   0.9273   25.850   1.2630   23.810   1.3580 2.038000 1.855000 
1 1 1   22   12   44 o   17.110   1.3550   15.400   2.0930   18.830   1.7220 -3.432000 2.710000 
1 1 1   22   12   45 o   37.150   0.6495   37.860   0.9060   36.450   0.9310 1.418000 1.299000 
1 1 1   22   12   46 o   26.060   0.8704   25.820   1.2580   26.300   1.2030 -0.4813000 1.741000 
1 1 1   22   12   47 f   45.610   0.5655   45.930   0.8060   45.300   0.7935 0.6372000 1.131000 
1 1 1   22   12   48 o   5.8760   1.7670   7.1280   2.7890   4.6230   2.1700 2.505000 3.534000 
1 1 1   22   12   49 o   29.720   0.6932   30.420   1.0200   29.020   0.9392 1.403000 1.386000 
1 1 1   22   12   50 o   13.370   1.6560   14.850   2.4020   11.880   2.2810 2.967000 3.312000 
1 1 1   22   12   51 o   17.230   1.1710   18.840   1.5820   15.610   1.7280 3.228000 2.343000 
1 1 1   22   12   52 o   18.720   1.2800   17.650   2.0910   19.790   1.4780 -2.141000 2.560000 
1 1 1   22   12   53 o   21.840   0.9180   21.970   1.3350   21.720   1.2610 0.2545000 1.836000 
1 1 1   22   12   54 o   19.260   1.0400   19.150   1.4600   19.370   1.4800 -0.2188000 2.079000 
1 1 1   22   12   55 o   18.490   1.1600   17.880   1.8160   19.110   1.4430 -1.225000 2.320000 
1 1 1   22   12   56 f   7.5730   1.8880   6.3330   2.6110   8.8140   2.7270 -2.482000 3.775000 
1 1 1   22   12   57 o   15.330   1.1520   15.520   1.6070   15.140   1.6500 0.3827000 2.304000 
1 1 1   22   12   58 f   9.4660   1.7350   9.0150   2.4920   9.9180   2.4150 -0.9027000 3.470000 
1 1 1   22   12   59 o   6.4420   1.9180   6.1710   2.7220   6.7140   2.7030 -0.5436000 3.836000 
1 1 1   22   13    0 o  132.000   0.9086  132.000   0.9086  132.000   0.9086 0.000000 0.000000 
1 1 1   22   13    1 o   57.190   0.5888   58.280   0.8239   56.100   0.8412 2.176000 1.178000 
1 1 1   22   13    2 o   83.600   0.5429   83.450   0.7008   83.750   0.8294 -0.3020000 1.086000 
1 1 1   22   13    3 o   97.460   0.5307   96.550   0.7485   98.370   0.7525 -1.817000 1.061000 
1 1 1   22   13    4 o  215.300   0.9832  215.300   1.3910  215.300   1.3900 -0.4829000E-01 1.966000 
1 1 1   22   13    5 o  136.000   0.6561  136.100   0.9300  135.900   0.9257 0.2059000 1.312000 
1 1 1   22   13    6 o  175.700   0.8154  175.700   1.1540  175.600   1.1530 0.1138000 1.631000 
1 1 1   22   13    7 o  104.400   0.6380  103.800   0.8942  104.900   0.9103 -1.160000 1.276000 
1 1 1   22   13    8 o   73.850   0.4944   74.520   0.7031   73.180   0.6952 1.348000 0.9888000 
1 1 1   22   13    9 o  128.000   0.6262  127.900   0.8861  128.100   0.8849 -0.2064000 1.252000 
1 1 1   22   13   10 o   17.570   1.3120   17.290   1.8520   17.860   1.8590 -0.5638000 2.624000 
1 1 1   22   13   11 o  130.900   0.6364  130.700   0.9004  131.100   0.8996 -0.3652000 1.273000 
1 1 1   22   13   12 o  137.500   0.6621  138.000   0.9438  137.100   0.9288 0.9285000 1.324000 
1 1 1   22   13   13 o   59.950   0.5937   58.140   0.8638   61.750   0.8148 -3.613000 1.187000 
1 1 1   22   13   14 o   67.070   0.4872   67.450   0.6952   66.690   0.6827 0.7617000 0.9744000 
1 1 1   22   13   15 o   23.840   0.9675   24.620   1.3750   23.060   1.3620 1.553000 1.935000 
1 1 1   22   13   16 o   80.790   0.5233   81.250   0.6991   80.330   0.7788 0.9254000 1.047000 
1 1 1   22   13   17 o   53.630   0.5197   54.710   0.7496   52.550   0.7202 2.155000 1.039000 
1 1 1   22   13   18 o  132.000   0.6347  132.600   0.9031  131.500   0.8921 1.186000 1.269000 
1 1 1   22   13   19 o   58.980   0.4803   58.280   0.6998   59.670   0.6581 -1.391000 0.9607000 
1 1 1   22   13   20 o   90.650   0.4990   92.140   0.7175   89.160   0.6938 2.980000 0.9981000 
1 1 1   22   13   21 o   28.290   0.7605   27.730   1.1480   28.850   0.9976 -1.118000 1.521000 
1 1 1   22   13   22 o   97.420   0.5130   97.810   0.7344   97.030   0.7164 0.7807000 1.026000 
1 1 1   22   13   23 o   95.540   0.5057   95.770   0.7227   95.310   0.7075 0.4587000 1.011000 
1 1 1   22   13   24 o   34.620   0.7196   34.870   1.0350   34.360   0.9999 0.5118000 1.439000 
1 1 1   22   13   25 o   59.600   0.4653   59.140   0.6717   60.060   0.6441 -0.9231000 0.9306000 
1 1 1   22   13   26 o   18.060   1.1470   18.390   1.6470   17.730   1.5970 0.6651000 2.294000 
1 1 1   22   13   27 o   16.480   1.7150   19.990   2.0960   12.970   2.7150 7.018000 3.430000 
1 1 1   22   13   28 o   29.820   0.8543   30.110   1.2080   29.530   1.2080 0.5793000 1.709000 
1 1 1   22   13   29 o   68.670   0.4671   68.750   0.6747   68.590   0.6461 0.1551000 0.9342000 
1 1 1   22   13   30 o   32.710   0.7059   32.970   1.0090   32.450   0.9873 0.5135000 1.412000 
1 1 1   22   13   31 o   16.540   1.2900   16.930   1.8420   16.140   1.8050 0.7857000 2.579000 
1 1 1   22   13   32 o   60.270   0.5341   59.280   0.7379   61.270   0.7725 -1.990000 1.068000 
1 1 1   22   13   33 o   16.060   1.7830   10.260   3.2170   21.860   1.5380 -11.60000 3.566000 
1 1 1   22   13   34 o   20.140   1.1140   19.850   1.6360   20.430   1.5130 -0.5786000 2.229000 
1 1 1   22   13   35 o   42.740   0.7245   41.090   1.2170   44.380   0.7867 -3.296000 1.449000 
1 1 1   22   13   36 o   36.550   0.7085   36.390   1.1010   36.710   0.8925 -0.3203000 1.417000 
1 1 1   22   13   37 o   56.020   0.5594   56.130   0.8581   55.920   0.7179 0.2044000 1.119000 
1 1 1   22   13   38 o   21.900   1.0160   21.480   1.4920   22.330   1.3790 -0.8501000 2.032000 
1 1 1   22   13   39 o   25.440   0.9033   26.960   1.2380   23.920   1.3150 3.039000 1.807000 
1 1 1   22   13   40 o   29.770   0.7882   30.650   1.0890   28.900   1.1400 1.748000 1.576000 
1 1 1   22   13   41 o   63.490   0.5040   63.560   0.7233   63.420   0.7019 0.1411000 1.008000 
1 1 1   22   13   42 o   8.9790   2.0580   7.1030   2.8980   10.850   2.9230 -3.751000 4.116000 
1 1 1   22   13   43 o   37.170   0.6674   36.850   0.9462   37.490   0.9415 -0.6390000 1.335000 
1 1 1   22   13   44 o   34.920   0.6914   35.990   0.9406   33.860   1.0140 2.131000 1.383000 
1 1 1   22   13   45 o   25.150   0.9243   26.080   1.2500   24.220   1.3620 1.858000 1.849000 
1 1 1   22   13   46 o   23.470   0.9044   24.160   1.3330   22.780   1.2220 1.380000 1.809000 
1 1 1   22   13   47 o   35.890   0.6259   35.900   0.9471   35.880   0.8184 0.1967000E-01 1.252000 
1 1 1   22   13   48 o   21.830   0.9237   21.450   1.4030   22.220   1.2020 -0.7711000 1.847000 
1 1 1   22   13   49 o   23.490   0.8681   22.600   1.3540   24.390   1.0870 -1.788000 1.736000 
1 1 1   22   13   50 o   4.1280   1.4280   3.7160   1.8640   4.5410   2.1650 -0.8243000 2.857000 
1 1 1   22   13   51 o   19.940   1.1470   16.590   1.8760   23.280   1.3190 -6.685000 2.293000 
1 1 1   22   13   52 o   5.8000   2.7300  ?   ?    5.8000   2.7300      ?      ? 
1 1 1   22   13   53 o   17.710   1.1500   16.960   1.7350   18.460   1.5100 -1.499000 2.301000 
1 1 1   22   13   54 o   17.530   1.2060   17.500   1.6520   17.560   1.7570 -0.6009000E-01 2.411000 
1 1 1   22   13   55 o   7.1750   2.0220   7.4140   2.9360   6.9360   2.7810 0.4780000 4.044000 
1 1 1   22   13   56 o   13.810   1.4250   13.820   1.9970   13.790   2.0350 0.3405000E-01 2.851000 
1 1 1   22   13   57 o   13.010   1.4080   12.490   2.0650   13.540   1.9150 -1.048000 2.816000 
1 1 1   22   13   58 o   13.050   1.3380   13.500   1.8370   12.600   1.9470 0.8983000 2.676000 
1 1 1   22   14    0 o   62.590   0.7235   62.590   0.7235   62.590   0.7235 0.000000 0.000000 
1 1 1   22   14    1 o  110.100   0.5645  109.900   0.7981  110.300   0.7985 -0.4250000 1.129000 
1 1 1   22   14    2 o   71.760   0.4944   71.710   0.6925   71.810   0.7057 -0.1058000 0.9887000 
1 1 1   22   14    3 o  103.600   0.6412  103.900   0.9076  103.200   0.9061 0.6665000 1.282000 
1 1 1   22   14    4 o  140.500   0.7283  141.700   0.9609  139.300   1.0950 2.392000 1.457000 
1 1 1   22   14    5 o  117.800   0.5912  117.300   0.8353  118.300   0.8370 -0.9877000 1.182000 
1 1 1   22   14    6 o   97.380   0.5303   97.630   0.7499   97.130   0.7501 0.5020000 1.061000 
1 1 1   22   14    7 o  132.500   0.8392  133.300   1.3050  131.700   1.0550 1.665000 1.678000 
1 1 1   22   14    8 o  148.000   0.7048  147.700   0.9962  148.200   0.9973 -0.4952000 1.410000 
1 1 1   22   14    9 o  121.700   0.6081  121.000   0.8567  122.400   0.8632 -1.438000 1.216000 
1 1 1   22   14   10 o   50.570   0.5510   49.870   0.7843   51.260   0.7742 -1.392000 1.102000 
1 1 1   22   14   11 o  135.800   0.6569  135.600   0.9292  136.000   0.9289 -0.4050000 1.314000 
1 1 1   22   14   12 o   38.860   0.7475   38.590   1.2140   39.120   0.8729 -0.5232000 1.495000 
1 1 1   22   14   13 o  132.100   0.6446  133.100   0.9214  131.200   0.9017 1.926000 1.289000 
1 1 1   22   14   14 o   64.490   0.4983   64.220   0.7066   64.760   0.7029 -0.5398000 0.9967000 
1 1 1   22   14   15 o   53.460   0.5599   54.830   0.8543   52.080   0.7239 2.744000 1.120000 
1 1 1   22   14   16 o   30.320   0.7780   30.330   1.1140   30.310   1.0870 0.1862000E-01 1.556000 
1 1 1   22   14   17 o   23.600   0.9438   23.740   1.3750   23.460   1.2930 0.2713000 1.888000 
1 1 1   22   14   18 o  139.300   0.6642  140.900   0.9508  137.700   0.9276 3.170000 1.328000 
1 1 1   22   14   19 o   41.330   0.5644   41.280   0.8336   41.380   0.7611 -0.1061000 1.129000 
1 1 1   22   14   20 o   54.190   0.4779   54.890   0.6869   53.500   0.6646 1.394000 0.9558000 
1 1 1   22   14   21 o   66.780   0.4634   67.880   0.6678   65.680   0.6425 2.201000 0.9267000 
1 1 1   22   14   22 o   50.210   0.5074   50.050   0.7329   50.370   0.7020 -0.3218000 1.015000 
1 1 1   22   14   23 f   72.810   0.4676   73.390   0.6680   72.230   0.6546 1.169000 0.9352000 
1 1 1   22   14   24 o   56.920   0.4793   56.250   0.6884   57.580   0.6672 -1.326000 0.9586000 
1 1 1   22   14   25 o   23.210   0.9259   23.250   1.3560   23.170   1.2610 0.7716000E-01 1.852000 
1 1 1   22   14   26 o   6.8240   1.8090   4.7020   2.2500   8.9460   2.8330 -4.244000 3.618000 
1 1 1   22   14   27 o   17.870   1.5560   16.890   2.5380   18.850   1.8020 -1.962000 3.112000 
1 1 1   22   14   28 o   63.620   0.4689   63.250   0.6673   63.980   0.6590 -0.7346000 0.9379000 
1 1 1   22   14   29 o   67.650   0.4713   67.360   0.6804   67.950   0.6523 -0.5826000 0.9426000 
1 1 1   22   14   30 o   25.520   0.8739   26.870   1.1790   24.170   1.2900 2.707000 1.748000 
1 1 1   22   14   31 o   67.690   0.4801   68.330   0.6841   67.050   0.6739 1.277000 0.9603000 
1 1 1   22   14   32 o   60.050   0.5920   59.130   0.9721   60.960   0.6761 -1.827000 1.184000 
1 1 1   22   14   33 o   55.310   0.5464   56.220   0.8345   54.400   0.7056 1.821000 1.093000 
1 1 1   22   14   34 o   40.740   0.6808   40.010   0.9850   41.470   0.9400 -1.460000 1.362000 
1 1 1   22   14   35 o   5.8580   1.8250   6.3700   2.7100   5.3470   2.4440 1.023000 3.649000 
1 1 1   22   14   36 f   13.820   1.6430   11.630   2.6490   16.020   1.9460 -4.393000 3.287000 
1 1 1   22   14   37 o   61.910   0.4910   61.840   0.6877   61.990   0.7008 -0.1483000 0.9819000 
1 1 1   22   14   38 o   26.760   0.8541   26.480   1.2200   27.040   1.1950 -0.5623000 1.708000 
1 1 1   22   14   39 o   15.750   1.5090   14.510   2.3280   16.990   1.9220 -2.483000 3.019000 
1 1 1   22   14   40 o   31.220   0.7712   30.760   1.1150   31.670   1.0650 -0.9070000 1.542000 
1 1 1   22   14   41 o   61.430   0.5077   61.760   0.7294   61.090   0.7064 0.6681000 1.015000 
1 1 1   22   14   42 o   42.090   0.6205   42.880   0.8738   41.310   0.8813 1.564000 1.241000 
1 1 1   22   14   43 o   23.470   1.0300   22.100   1.5230   24.850   1.3870 -2.747000 2.059000 
1 1 1   22   14   44 o   49.190   0.5254   48.930   0.7851   49.440   0.6985 -0.5125000 1.051000 
1 1 1   22   14   45 o   27.670   0.8233   26.990   1.2470   28.360   1.0760 -1.364000 1.647000 
1 1 1   22   14   46 o   24.670   1.0400   24.110   1.5930   25.230   1.3380 -1.122000 2.080000 
1 1 1   22   14   47 o   46.270   0.5295   45.740   0.7876   46.800   0.7080 -1.068000 1.059000 
1 1 1   22   14   48 o   15.620   1.3890   16.630   1.8770   14.620   2.0480 2.012000 2.778000 
1 1 1   22   14   49 o   11.080   1.8750   11.100   2.6520   11.050   2.6510 0.5147000E-01 3.750000 
1 1 1   22   14   50 o   9.2200   1.9680   10.340   2.7450   8.0980   2.8210 2.243000 3.936000 
1 1 1   22   14   51 o   12.700   1.8990   12.360   2.9760   13.030   2.3610 -0.6717000 3.799000 
1 1 1   22   14   53 f   8.6370   1.8890   6.8550   2.7800   10.420   2.5590 -3.564000 3.778000 
1 1 1   22   14   54 o   9.0840   2.2280   10.150   3.3360   8.0160   2.9550 2.136000 4.456000 
1 1 1   22   14   55 o   11.550   1.8840   8.2870   2.8480   14.820   2.4670 -6.529000 3.768000 
1 1 1   22   14   56 o   14.490   1.3460   15.230   1.8150   13.750   1.9880 1.476000 2.692000 
1 1 1   22   14   57 o   6.7100   1.7830   5.3350   2.3590   8.0840   2.6740 -2.748000 3.566000 
1 1 1   22   14   58 o   5.4560   1.6710   5.9460   2.4660   4.9660   2.2560 0.9805000 3.343000 
1 1 1   22   15    0 o   52.550   0.7398   52.550   0.7398   52.550   0.7398 0.000000 0.000000 
1 1 1   22   15    1 o  139.100   0.6728  138.200   0.9462  139.900   0.9566 -1.776000 1.346000 
1 1 1   22   15    2 o  101.900   0.5479  102.100   0.7817  101.600   0.7679 0.5631000 1.096000 
1 1 1   22   15    3 o  116.800   0.5924  116.500   0.8345  117.200   0.8410 -0.7658000 1.185000 
1 1 1   22   15    4 o  100.300   0.5464  100.600   0.7758  100.100   0.7697 0.5212000 1.093000 
1 1 1   22   15    5 o   82.300   0.5097   81.650   0.7217   82.950   0.7200 -1.307000 1.019000 
1 1 1   22   15    6 o   15.170   1.7780   11.040   2.9640   19.290   1.9630 -8.242000 3.555000 
1 1 1   22   15    7 o  125.400   0.6187  124.600   0.8719  126.100   0.8781 -1.499000 1.237000 
1 1 1   22   15    8 o  158.800   0.7485  158.600   1.0560  159.000   1.0610 -0.3339000 1.497000 
1 1 1   22   15    9 o  155.700   0.7364  155.000   1.0370  156.300   1.0460 -1.303000 1.473000 
1 1 1   22   15   10 f  106.700   0.5594  106.600   0.7929  106.700   0.7895 -0.2160000E-01 1.119000 
1 1 1   22   15   11 o   84.740   0.5129   83.890   0.7274   85.590   0.7234 -1.702000 1.026000 
1 1 1   22   15   12 o   86.060   0.5168   85.010   0.7409   87.110   0.7207 -2.107000 1.034000 
1 1 1   22   15   13 o   61.250   0.5481   61.070   0.8236   61.430   0.7235 -0.3655000 1.096000 
1 1 1   22   15   14 o   75.210   0.5319   75.210   0.7969   75.220   0.7047 -0.1283000E-01 1.064000 
1 1 1   22   15   15 o  190.900   0.8788  192.000   1.2510  189.800   1.2350 2.209000 1.758000 
1 1 1   22   15   16 o   73.820   0.5320   74.870   0.6995   72.780   0.8018 2.089000 1.064000 
1 1 1   22   15   17 f   29.780   0.7632   30.130   1.1020   29.430   1.0560 0.6932000 1.526000 
1 1 1   22   15   18 o  108.100   0.5533  108.700   0.7910  107.500   0.7738 1.211000 1.107000 
1 1 1   22   15   19 o   20.040   1.0940   19.640   1.6330   20.440   1.4570 -0.7964000 2.189000 
1 1 1   22   15   20 o   6.3840   1.8870   5.7940   2.6000   6.9730   2.7350 -1.180000 3.773000 
1 1 1   22   15   21 o   65.300   0.4708   66.060   0.6834   64.530   0.6476 1.531000 0.9415000 
1 1 1   22   15   22 o   50.510   0.5095   50.870   0.7285   50.160   0.7124 0.7095000 1.019000 
1 1 1   22   15   23 o   43.250   0.5409   43.450   0.7725   43.060   0.7573 0.3850000 1.082000 
1 1 1   22   15   24 f   77.070   0.4732   77.080   0.6754   77.070   0.6628 0.9972000E-02 0.9463000 
1 1 1   22   15   25 o   68.700   0.4678   69.250   0.6700   68.160   0.6531 1.086000 0.9356000 
1 1 1   22   15   26 o   22.180   1.0960   24.160   1.3360   20.200   1.7370 3.959000 2.192000 
1 1 1   22   15   27 o   56.360   0.5785   56.230   0.8359   56.480   0.7999 -0.2564000 1.157000 
1 1 1   22   15   28 o   27.320   0.8195   27.070   1.2140   27.570   1.1010 -0.4985000 1.639000 
1 1 1   22   15   29 o   33.630   0.6613   32.870   0.9577   34.380   0.9122 -1.512000 1.323000 
1 1 1   22   15   30 o   34.190   0.7164   35.410   1.0670   32.970   0.9568 2.438000 1.433000 
1 1 1   22   15   31 o   17.120   1.8600   12.680   3.4580   21.560   1.3700 -8.880000 3.719000 
1 1 1   22   15   32 o   32.810   0.7500   32.250   1.1420   33.360   0.9726 -1.110000 1.500000 
1 1 1   22   15   33 o   24.070   0.9001   26.150   1.1530   21.990   1.3820 4.165000 1.800000 
1 1 1   22   15   34 o   55.550   0.5014   54.600   0.7081   56.510   0.7102 -1.912000 1.003000 
1 1 1   22   15   35 o   24.900   1.0350   24.460   1.5220   25.330   1.4030 -0.8697000 2.070000 
1 1 1   22   15   36 o   30.280   0.7627   30.280   1.0980   30.290   1.0590 -0.8776000E-02 1.525000 
1 1 1   22   15   37 o   46.300   0.5578   46.280   0.7879   46.320   0.7898 -0.3473000E-01 1.116000 
1 1 1   22   15   38 o   20.280   1.1330   19.490   1.6480   21.060   1.5540 -1.577000 2.265000 
1 1 1   22   15   39 o   35.570   0.6936   35.470   0.9722   35.680   0.9895 -0.2096000 1.387000 
1 1 1   22   15   40 o   30.500   0.8193   30.680   1.1770   30.320   1.1400 0.3579000 1.639000 
1 1 1   22   15   41 o   28.070   0.8789   28.510   1.2510   27.640   1.2340 0.8724000 1.758000 
1 1 1   22   15   42 o   29.930   0.7792   30.380   1.1650   29.480   1.0350 0.9001000 1.558000 
1 1 1   22   15   43 o   17.280   1.3170   16.160   2.1120   18.400   1.5720 -2.236000 2.633000 
1 1 1   22   15   44 o   34.910   0.6668   33.690   1.0200   36.120   0.8591 -2.431000 1.334000 
1 1 1   22   15   45 o   11.420   1.8580   15.650   2.1350   7.1900   3.0420 8.461000 3.716000 
1 1 1   22   15   46 o   17.270   1.3280   15.920   2.0640   18.610   1.6730 -2.691000 2.657000 
1 1 1   22   15   47 o   17.340   1.2970   15.550   2.0470   19.130   1.5940 -3.579000 2.595000 
1 1 1   22   15   48 o   33.820   0.6838   32.980   0.9929   34.660   0.9403 -1.686000 1.368000 
1 1 1   22   15   49 o   8.2300   1.9540   10.400   2.7920   6.0600   2.7330 4.341000 3.908000 
1 1 1   22   15   50 o   8.4230   1.7350   11.900   2.5900   4.9490   2.3090 6.948000 3.470000 
1 1 1   22   15   51 o   19.500   1.5910   25.800   2.0520   13.210   2.4330 12.60000 3.183000 
1 1 1   22   15   52 o   5.2760   1.7110   4.6030   2.2110   5.9490   2.6120 -1.347000 3.422000 
1 1 1   22   15   53 o   6.9510   1.9380   8.0040   2.9600   5.8980   2.5040 2.107000 3.877000 
1 1 1   22   15   54 o   10.850   2.1620   13.490   3.2720   8.2090   2.8270 5.283000 4.324000 
1 1 1   22   15   55 o   11.850   1.7680   13.150   2.3380   10.550   2.6530 2.597000 3.536000 
1 1 1   22   15   56 o   11.340   1.6850   12.930   2.1690   9.7500   2.5790 3.181000 3.370000 
1 1 1   22   15   57 o   9.1970   1.7320   6.8890   2.6240   11.510   2.2600 -4.616000 3.463000 
1 1 1   22   15   58 o   8.6470   1.8410   9.7670   2.5580   7.5270   2.6500 2.240000 3.683000 
1 1 1   22   16    0 o   34.050   1.0540   34.050   1.0540   34.050   1.0540 0.000000 0.000000 
1 1 1   22   16    1 o  116.400   0.5928  117.100   0.8442  115.800   0.8325 1.234000 1.186000 
1 1 1   22   16    2 o   71.870   0.5103   70.930   0.7259   72.810   0.7175 -1.880000 1.021000 
1 1 1   22   16    3 o  134.800   0.6565  134.200   0.9264  135.400   0.9304 -1.217000 1.313000 
1 1 1   22   16    4 o   19.060   1.3020   19.100   1.8070   19.030   1.8740 0.7870000E-01 2.603000 
1 1 1   22   16    5 o  105.500   0.5572  105.500   0.7842  105.500   0.7917 0.1347000E-01 1.114000 
1 1 1   22   16    6 o  103.000   0.5495  102.600   0.7799  103.400   0.7744 -0.7964000 1.099000 
1 1 1   22   16    7 o   83.500   0.5938   83.540   0.8481   83.450   0.8312 0.8553000E-01 1.188000 
1 1 1   22   16    8 o   66.950   0.5059   66.410   0.7208   67.490   0.7102 -1.082000 1.012000 
1 1 1   22   16    9 o  155.300   0.7359  155.700   1.0450  154.900   1.0370 0.8553000 1.472000 
1 1 1   22   16   10 o   80.990   0.5041   81.160   0.7213   80.830   0.7045 0.3281000 1.008000 
1 1 1   22   16   11 o   89.000   0.5152   89.490   0.7401   88.520   0.7168 0.9697000 1.030000 
1 1 1   22   16   12 o  155.700   0.7942  156.400   1.0470  155.000   1.1950 1.420000 1.588000 
1 1 1   22   16   13 o   84.900   0.5104   84.320   0.7279   85.490   0.7157 -1.174000 1.021000 
1 1 1   22   16   14 o   67.270   0.4941   67.490   0.7115   67.040   0.6856 0.4479000 0.9881000 
1 1 1   22   16   15 o   63.950   0.4970   64.650   0.6967   63.250   0.7091 1.398000 0.9941000 
1 1 1   22   16   16 o   85.470   0.5479   84.610   0.8388   86.330   0.7052 -1.713000 1.096000 
1 1 1   22   16   17 o   63.610   0.5612   63.830   0.7878   63.390   0.7994 0.4324000 1.122000 
1 1 1   22   16   18 o   82.410   0.4933   83.150   0.7141   81.670   0.6807 1.476000 0.9865000 
1 1 1   22   16   19 o   38.620   0.6204   39.320   0.8779   37.930   0.8768 1.385000 1.241000 
1 1 1   22   16   20 o   40.790   0.5761   41.760   0.8422   39.820   0.7862 1.938000 1.152000 
1 1 1   22   16   21 o   81.700   0.4833   81.810   0.6914   81.590   0.6753 0.2229000 0.9665000 
1 1 1   22   16   22 o   49.820   0.5199   48.510   0.7435   51.130   0.7267 -2.619000 1.040000 
1 1 1   22   16   23 o   40.820   0.5788   41.070   0.8275   40.580   0.8094 0.4826000 1.158000 
1 1 1   22   16   24 o   58.530   0.4879   58.220   0.7024   58.850   0.6773 -0.6277000 0.9757000 
1 1 1   22   16   25 o  108.300   0.5554  109.100   0.7927  107.600   0.7781 1.499000 1.111000 
1 1 1   22   16   26 o   58.640   0.5626   59.390   0.7974   57.890   0.7938 1.505000 1.125000 
1 1 1   22   16   27 o   16.800   1.3160   14.460   2.1240   19.150   1.5540 -4.690000 2.632000 
1 1 1   22   16   28 o   11.100   2.0010   9.8560   3.1140   12.350   2.5140 -2.489000 4.003000 
1 1 1   22   16   29 f   33.780   0.7063   34.240   1.0460   33.320   0.9496 0.9200000 1.413000 
1 1 1   22   16   30 o   15.410   1.5320   14.900   2.4500   15.920   1.8420 -1.023000 3.065000 
1 1 1   22   16   31 o   54.020   0.5040   54.190   0.7080   53.860   0.7177 0.3335000 1.008000 
1 1 1   22   16   32 o   35.880   0.6219   36.030   0.8708   35.740   0.8882 0.2939000 1.244000 
1 1 1   22   16   33 o   35.750   0.7093   36.040   1.0550   35.460   0.9483 0.5735000 1.419000 
1 1 1   22   16   34 o   21.790   1.0280   21.990   1.3990   21.590   1.5060 0.4055000 2.055000 
1 1 1   22   16   35 o   19.510   1.2800   19.040   1.9390   19.970   1.6730 -0.9324000 2.561000 
1 1 1   22   16   36 o   27.920   0.8206   27.140   1.1850   28.700   1.1360 -1.553000 1.641000 
1 1 1   22   16   37 o   63.520   0.4974   62.860   0.7020   64.190   0.7049 -1.338000 0.9948000 
1 1 1   22   16   38 f   17.670   1.3350   19.100   1.6740   16.230   2.0810 2.872000 2.671000 
1 1 1   22   16   39 o   15.180   1.4510   14.420   2.2760   15.940   1.8010 -1.520000 2.902000 
1 1 1   22   16   40 o   56.210   0.4971   56.340   0.7366   56.090   0.6678 0.2446000 0.9942000 
1 1 1   22   16   41 o   21.210   1.0810   21.750   1.5880   20.660   1.4690 1.090000 2.163000 
1 1 1   22   16   42 o   19.850   1.2340   17.550   1.9900   22.150   1.4590 -4.594000 2.467000 
1 1 1   22   16   43 o   21.860   1.0990   19.490   1.7320   24.230   1.3540 -4.742000 2.198000 
1 1 1   22   16   44 o   40.980   0.6261   40.370   0.9013   41.590   0.8691 -1.216000 1.252000 
1 1 1   22   16   45 o   19.850   1.3000   21.490   1.8390   18.220   1.8370 3.276000 2.600000 
1 1 1   22   16   46 o   24.070   0.9477   24.050   1.3560   24.090   1.3240 -0.3291000E-01 1.895000 
1 1 1   22   16   47 o   34.330   0.6862   33.870   0.9910   34.790   0.9494 -0.9163000 1.372000 
1 1 1   22   16   48 o   13.970   1.7060   12.100   2.7260   15.840   2.0510 -3.734000 3.411000 
1 1 1   22   16   49 o   5.6270   1.7850   5.1780   2.4120   6.0770   2.6310 -0.8993000 3.569000 
1 1 1   22   16   50 o   8.4990   1.7410   4.9590   2.3350   12.040   2.5830 -7.079000 3.482000 
1 1 1   22   16   51 o   30.550   1.1820   31.920   1.7420   29.180   1.6000 2.742000 2.365000 
1 1 1   22   16   52 o   13.350   1.7290   15.640   2.0580   11.050   2.7790 4.592000 3.458000 
1 1 1   22   16   53 o   8.1910   2.0030   8.8100   2.9130   7.5710   2.7500 1.238000 4.006000 
1 1 1   22   16   54 o   19.970   0.9961   21.450   1.4400   18.490   1.3760 2.965000 1.992000 
1 1 1   22   16   55 o   6.4920   1.8780   7.0290   2.7890   5.9560   2.5150 1.073000 3.755000 
1 1 1   22   16   56 f   15.340   1.2810   17.510   1.5660   13.170   2.0280 4.342000 2.562000 
1 1 1   22   16   57 o   10.400   1.6630   7.5780   2.7150   13.230   1.9210 -5.652000 3.326000 
1 1 1   22   17    0 o   43.160   0.8949   43.160   0.8949   43.160   0.8949 0.000000 0.000000 
1 1 1   22   17    1 o  103.000   0.5565  103.500   0.7864  102.400   0.7876 1.103000 1.113000 
1 1 1   22   17    2 o  105.200   0.5652  105.000   0.7987  105.400   0.7999 -0.3571000 1.130000 
1 1 1   22   17    3 o  119.100   0.6048  119.700   0.8621  118.500   0.8484 1.224000 1.210000 
1 1 1   22   17    4 o   53.250   0.6106   53.190   0.7889   53.320   0.9323 -0.1327000 1.221000 
1 1 1   22   17    5 o  148.600   0.8191  149.300   1.1630  148.000   1.1540 1.311000 1.638000 
1 1 1   22   17    6 f  195.700   0.9018  195.900   1.2770  195.500   1.2740 0.3796000 1.804000 
1 1 1   22   17    7 f  131.300   0.6470  131.200   0.9176  131.500   0.9123 -0.3543000 1.294000 
1 1 1   22   17    8 o   45.230   0.6130   44.620   0.9083   45.840   0.8233 -1.220000 1.226000 
1 1 1   22   17    9 o  151.200   0.7205  151.400   1.0230  151.100   1.0150 0.3793000 1.441000 
1 1 1   22   17   10 o   27.670   1.1710   28.240   1.4700   27.090   1.8220 1.148000 2.341000 
1 1 1   22   17   11 o   28.450   0.8740   30.130   1.1550   26.770   1.3120 3.361000 1.748000 
1 1 1   22   17   12 o  190.200   0.8784  190.100   1.2420  190.300   1.2430 -0.2672000 1.757000 
1 1 1   22   17   13 o  132.300   0.6469  132.600   0.9202  132.000   0.9093 0.6108000 1.294000 
1 1 1   22   17   14 o  102.800   0.5470  104.000   0.7874  101.500   0.7596 2.446000 1.094000 
1 1 1   22   17   15 o  128.200   0.6281  128.800   0.8921  127.600   0.8845 1.270000 1.256000 
1 1 1   22   17   16 o   95.820   0.5277   96.040   0.7571   95.590   0.7353 0.4450000 1.055000 
1 1 1   22   17   17 o   30.110   0.7959   30.040   1.1720   30.190   1.0770 -0.1529000 1.592000 
1 1 1   22   17   18 o   84.300   0.4948   85.460   0.7096   83.150   0.6897 2.303000 0.9896000 
1 1 1   22   17   19 o   26.930   0.8480   27.590   1.2200   26.270   1.1780 1.322000 1.696000 
1 1 1   22   17   20 o   26.770   0.8435   26.340   1.2460   27.210   1.1380 -0.8758000 1.687000 
1 1 1   22   17   21 o  108.800   0.5553  109.100   0.7931  108.500   0.7775 0.5786000 1.111000 
1 1 1   22   17   22 o   21.000   1.0470   21.470   1.4890   20.530   1.4710 0.9363000 2.093000 
1 1 1   22   17   23 o   57.320   0.4887   57.410   0.6925   57.240   0.6896 0.1742000 0.9773000 
1 1 1   22   17   24 o   17.530   1.4090   14.020   2.2100   21.050   1.7490 -7.035000 2.818000 
1 1 1   22   17   25 o   70.410   0.5501   70.840   0.7767   69.990   0.7793 0.8545000 1.100000 
1 1 1   22   17   26 o   44.480   0.5880   44.640   0.8914   44.310   0.7670 0.3266000 1.176000 
1 1 1   22   17   27 o   60.440   0.5217   60.370   0.7776   60.520   0.6957 -0.1466000 1.043000 
1 1 1   22   17   28 o   36.030   0.6287   35.940   0.8647   36.130   0.9129 -0.1975000 1.257000 
1 1 1   22   17   29 o   19.970   1.0920   19.810   1.5630   20.130   1.5250 -0.3268000 2.183000 
1 1 1   22   17   30 o   31.180   0.7629   30.800   1.1520   31.570   1.0010 -0.7729000 1.526000 
1 1 1   22   17   31 o   45.510   0.5485   45.780   0.7700   45.240   0.7814 0.5440000 1.097000 
1 1 1   22   17   32 o   31.470   0.7648   31.500   1.0280   31.440   1.1330 0.5574000E-01 1.530000 
1 1 1   22   17   33 o   23.100   1.1510   21.610   1.7120   24.580   1.5380 -2.974000 2.302000 
1 1 1   22   17   34 o   17.180   1.4510   15.620   2.0710   18.740   2.0330 -3.124000 2.902000 
1 1 1   22   17   35 o  101.900   0.5472  102.800   0.7763  101.000   0.7714 1.811000 1.094000 
1 1 1   22   17   36 o   41.170   0.5940   40.540   0.8969   41.810   0.7789 -1.273000 1.188000 
1 1 1   22   17   37 o   20.430   1.0940   20.610   1.5980   20.250   1.4950 0.3646000 2.188000 
1 1 1   22   17   38 o   15.850   1.5540   15.140   2.5510   16.560   1.7740 -1.416000 3.107000 
1 1 1   22   17   39 f   17.760   1.2580   18.280   1.8490   17.230   1.7060 1.052000 2.516000 
1 1 1   22   17   40 o   56.740   0.5326   56.310   0.7710   57.160   0.7351 -0.8552000 1.065000 
1 1 1   22   17   41 o   23.800   1.0310   23.900   1.5110   23.700   1.4030 0.1991000 2.062000 
1 1 1   22   17   42 o   31.910   0.8573   29.520   1.3840   34.300   1.0120 -4.773000 1.715000 
1 1 1   22   17   43 o   18.430   1.2650   17.180   1.9220   19.670   1.6460 -2.489000 2.531000 
1 1 1   22   17   44 o   11.060   2.0450   10.140   3.0250   11.970   2.7510 -1.832000 4.089000 
1 1 1   22   17   45 o   26.620   0.9007   25.000   1.3500   28.230   1.1930 -3.237000 1.801000 
1 1 1   22   17   46 o   5.7770   1.8170   4.8630   2.3160   6.6920   2.8010 -1.829000 3.635000 
1 1 1   22   17   47 o   29.400   0.7891   28.500   1.1620   30.300   1.0680 -1.797000 1.578000 
1 1 1   22   17   48 o   16.540   1.9300   19.420   1.9250   13.660   3.3460 5.756000 3.860000 
1 1 1   22   17   49 o   17.740   1.2700   19.410   1.6200   16.070   1.9560 3.333000 2.539000 
1 1 1   22   17   50 o   28.110   0.8262   33.690   0.9816   22.530   1.3290 11.17000 1.652000 
1 1 1   22   17   51 o   28.610   0.7986   28.780   1.1500   28.450   1.1090 0.3322000 1.597000 
1 1 1   22   17   52 o   10.100   1.8960   6.8620   2.8040   13.340   2.5520 -6.477000 3.792000 
1 1 1   22   17   53 o   6.0260   1.8660   5.8790   2.6070   6.1740   2.6700 -0.2952000 3.732000 
1 1 1   22   17   54 o   13.360   1.5050   15.040   1.8460   11.680   2.3760 3.359000 3.010000 
1 1 1   22   17   55 o   8.7130   1.9640   9.8810   2.7970   7.5460   2.7580 2.334000 3.928000 
1 1 1   22   17   56 o   12.360   1.5700   11.460   2.4300   13.270   1.9870 -1.811000 3.139000 
1 1 1   22   17   57 o   9.4030   1.8160   8.1550   2.7250   10.650   2.4010 -2.495000 3.632000 
1 1 1   22   18    0 o  104.400   0.8038  104.400   0.8038  104.400   0.8038 0.000000 0.000000 
1 1 1   22   18    1 f  100.300   0.5525   99.870   0.7797  100.700   0.7831 -0.8624000 1.105000 
1 1 1   22   18    2 o   95.630   0.5495   94.810   0.7778   96.440   0.7764 -1.628000 1.099000 
1 1 1   22   18    3 o   36.030   0.7270   35.950   1.0100   36.110   1.0460 -0.1542000 1.454000 
1 1 1   22   18    4 o  119.300   0.6064  119.000   0.8594  119.500   0.8558 -0.4725000 1.213000 
1 1 1   22   18    5 o  160.900   0.7622  159.900   1.0720  161.800   1.0840 -1.936000 1.524000 
1 1 1   22   18    6 o  109.600   0.5780  109.300   0.8187  109.800   0.8163 -0.4999000 1.156000 
1 1 1   22   18    7 o   37.840   0.9988   36.710   1.4530   38.970   1.3710 -2.261000 1.998000 
1 1 1   22   18    8 o  142.200   0.6874  142.200   0.9723  142.100   0.9720 0.1414000 1.375000 
1 1 1   22   18    9 o   76.220   0.5576   77.010   0.7280   75.430   0.8447 1.588000 1.115000 
1 1 1   22   18   10 o   36.400   0.7190   35.020   1.0690   37.780   0.9618 -2.766000 1.438000 
1 1 1   22   18   11 o  122.700   0.6128  123.900   0.8737  121.600   0.8595 2.302000 1.226000 
1 1 1   22   18   12 o  164.600   0.7713  164.700   1.0920  164.600   1.0900 0.6006000E-01 1.543000 
1 1 1   22   18   13 o   42.360   0.6092   42.930   0.8809   41.800   0.8416 1.127000 1.218000 
1 1 1   22   18   14 o   19.260   1.2400   19.090   1.8100   19.430   1.6950 -0.3331000 2.480000 
1 1 1   22   18   15 o   89.050   0.5141   90.130   0.7365   87.980   0.7175 2.151000 1.028000 
1 1 1   22   18   16 o  117.400   0.5905  117.400   0.8412  117.500   0.8289 -0.1095000 1.181000 
1 1 1   22   18   17 o   31.680   0.7643   32.440   1.0810   30.920   1.0810 1.523000 1.529000 
1 1 1   22   18   18 o   54.210   0.5672   54.780   0.7778   53.630   0.8257 1.149000 1.134000 
1 1 1   22   18   19 o   49.340   0.5286   49.020   0.7537   49.670   0.7414 -0.6503000 1.057000 
1 1 1   22   18   20 o   90.470   0.5908   91.080   0.8515   89.870   0.8193 1.208000 1.182000 
1 1 1   22   18   21 o  100.700   0.5312  101.500   0.7602   99.800   0.7423 1.723000 1.062000 
1 1 1   22   18   22 o   46.360   0.5934   46.700   0.9012   46.020   0.7721 0.6817000 1.187000 
1 1 1   22   18   23 o   68.750   0.6991   64.520   0.9810   72.980   0.9962 -8.459000 1.398000 
1 1 1   22   18   24 o   53.480   0.6701   52.260   1.0540   54.700   0.8279 -2.440000 1.340000 
1 1 1   22   18   25 o   85.950   0.4969   86.560   0.7040   85.350   0.7014 1.214000 0.9938000 
1 1 1   22   18   26 o   13.980   1.6080   15.100   2.1130   12.870   2.4240 2.232000 3.216000 
1 1 1   22   18   27 o   45.570   0.5514   45.900   0.7736   45.250   0.7861 0.6567000 1.103000 
1 1 1   22   18   28 o   22.950   0.9466   23.190   1.3270   22.720   1.3500 0.4774000 1.893000 
1 1 1   22   18   29 o   10.120   1.9600   7.7580   3.0540   12.490   2.4570 -4.734000 3.920000 
1 1 1   22   18   30 o   21.710   1.0160   21.080   1.4680   22.330   1.4040 -1.257000 2.032000 
1 1 1   22   18   31 o   38.940   0.6323   38.610   0.8950   39.260   0.8935 -0.6470000 1.265000 
1 1 1   22   18   32 o   23.930   0.9985   23.760   1.3190   24.090   1.4990 -0.3217000 1.997000 
1 1 1   22   18   33 o   50.780   0.6649   47.280   0.8121   54.290   1.0530 -7.010000 1.330000 
1 1 1   22   18   34 o   45.050   0.5529   44.950   0.8191   45.150   0.7430 -0.2021000 1.106000 
1 1 1   22   18   35 o   23.850   0.9302   24.640   1.3650   23.050   1.2640 1.596000 1.860000 
1 1 1   22   18   36 o   13.740   1.6580   14.480   2.2660   13.000   2.4210 1.482000 3.316000 
1 1 1   22   18   37 o   11.680   2.0110   11.460   2.9050   11.900   2.7810 -0.4361000 4.022000 
1 1 1   22   18   38 o   6.7300   2.0120   6.4530   2.8040   7.0070   2.8860 -0.5544000 4.023000 
1 1 1   22   18   39 o   7.4490   2.0880   7.2890   2.9360   7.6100   2.9690 -0.3210000 4.176000 
1 1 1   22   18   40 o   38.940   0.6924   39.360   0.9637   38.520   0.9945 0.8396000 1.385000 
1 1 1   22   18   41 o   52.730   0.5730   51.600   0.8169   53.870   0.8038 -2.272000 1.146000 
1 1 1   22   18   42 o   35.780   0.7247   34.930   1.0460   36.630   1.0040 -1.702000 1.449000 
1 1 1   22   18   43 o   13.810   1.7200   14.420   2.2850   13.200   2.5720 1.224000 3.440000 
1 1 1   22   18   44 o   45.840   0.6779   43.460   0.9911   48.220   0.9251 -4.759000 1.356000 
1 1 1   22   18   45 o   47.740   0.5591   48.370   0.7964   47.120   0.7851 1.247000 1.118000 
1 1 1   22   18   46 o   12.060   1.8840   11.680   2.7230   12.430   2.6040 -0.7564000 3.768000 
1 1 1   22   18   47 o   17.640   1.4500   14.100   2.3120   21.180   1.7520 -7.082000 2.901000 
1 1 1   22   18   48 o   3.8690   1.9360   3.8690   1.9360  ?   ?       ?      ? 
1 1 1   22   18   49 o   9.1550   1.9130   6.6170   2.7600   11.690   2.6490 -5.076000 3.826000 
1 1 1   22   18   50 o   19.500   1.2140   20.500   1.5640   18.500   1.8580 1.996000 2.428000 
1 1 1   22   18   51 o   21.460   0.9894   21.010   1.4760   21.910   1.3180 -0.8978000 1.979000 
1 1 1   22   18   52 o   6.9580   2.0150   7.9930   3.0060   5.9230   2.6830 2.070000 4.029000 
1 1 1   22   18   53 o   15.690   1.6470   17.640   2.0840   13.730   2.5510 3.907000 3.294000 
1 1 1   22   18   54 f   9.6280   2.0810   9.9050   2.8960   9.3520   2.9880 0.5528000 4.162000 
1 1 1   22   18   55 f   7.8230   1.8560   10.100   2.7600   5.5450   2.4820 4.556000 3.712000 
1 1 1   22   18   56 o   10.110   1.8350   11.120   2.5040   9.0930   2.6850 2.030000 3.671000 
1 1 1   22   18   57 o   6.6750   1.8560   5.9830   2.5580   7.3680   2.6910 -1.385000 3.713000 
1 1 1   22   19    0 o  191.000   1.2530  191.000   1.2530  191.000   1.2530 0.000000 0.000000 
1 1 1   22   19    1 o  103.500   0.6677  101.300   0.9275  105.700   0.9606 -4.323000 1.335000 
1 1 1   22   19    2 o  162.200   0.8902  161.100   1.2560  163.300   1.2620 -2.183000 1.780000 
1 1 1   22   19    3 f  123.900   0.7768  120.100   0.8660  127.800   1.2900 -7.644000 1.554000 
1 1 1   22   19    4 o  180.200   0.8411  180.000   1.1870  180.400   1.1920 -0.4052000 1.682000 
1 1 1   22   19    5 o  109.300   0.6661  110.400   0.9512  108.200   0.9328 2.250000 1.332000 
1 1 1   22   19    6 f   80.040   0.5238   79.770   0.7465   80.310   0.7351 -0.5306000 1.048000 
1 1 1   22   19    7 f   49.130   0.6143   49.770   0.8996   48.480   0.8368 1.286000 1.229000 
1 1 1   22   19    8 o  133.000   0.6560  132.800   0.9322  133.200   0.9231 -0.3958000 1.312000 
1 1 1   22   19    9 o   73.480   0.5193   73.620   0.7427   73.340   0.7259 0.2792000 1.039000 
1 1 1   22   19   10 o   62.810   0.5725   61.910   0.7669   63.710   0.8502 -1.804000 1.145000 
1 1 1   22   19   11 o   31.430   0.8236   31.700   1.1930   31.170   1.1360 0.5208000 1.647000 
1 1 1   22   19   12 f  103.700   0.5593  104.400   0.8010  103.100   0.7809 1.370000 1.119000 
1 1 1   22   19   13 o   84.720   0.5640   85.610   0.7286   83.820   0.8612 1.787000 1.128000 
1 1 1   22   19   14 o   65.190   0.5078   65.220   0.7332   65.170   0.7027 0.4965000E-01 1.016000 
1 1 1   22   19   15 o   49.380   0.5700   50.530   0.7911   48.230   0.8210 2.292000 1.140000 
1 1 1   22   19   16 o  101.700   0.5449  101.900   0.7740  101.500   0.7671 0.3636000 1.090000 
1 1 1   22   19   17 o   73.340   0.4963   73.710   0.7172   72.980   0.6863 0.7258000 0.9927000 
1 1 1   22   19   18 o   42.800   0.6282   43.790   0.8564   41.810   0.9194 1.977000 1.256000 
1 1 1   22   19   19 o   8.2890   2.1050   7.0710   3.0250   9.5060   2.9270 -2.435000 4.209000 
1 1 1   22   19   20 o  108.300   0.6040  108.900   0.9213  107.700   0.7813 1.183000 1.208000 
1 1 1   22   19   21 o   67.350   0.4797   67.560   0.6691   67.130   0.6876 0.4356000 0.9595000 
1 1 1   22   19   22 o   41.090   0.6858   41.520   0.9493   40.660   0.9900 0.8582000 1.372000 
1 1 1   22   19   23 o   77.630   0.6223   77.510   0.7905   77.740   0.9614 -0.2359000 1.245000 
1 1 1   22   19   24 o   51.900   0.5256   51.900   0.7516   51.900   0.7349 0.1743000E-02 1.051000 
1 1 1   22   19   25 o   50.200   0.5249   50.700   0.7226   49.690   0.7615 1.011000 1.050000 
1 1 1   22   19   26 o   58.000   0.4956   56.990   0.6952   59.020   0.7065 -2.032000 0.9912000 
1 1 1   22   19   27 o   70.950   0.4829   71.190   0.6781   70.700   0.6877 0.4909000 0.9658000 
1 1 1   22   19   28 o   37.170   0.6419   37.780   0.8736   36.560   0.9407 1.213000 1.284000 
1 1 1   22   19   29 o   48.440   0.5414   48.180   0.7636   48.710   0.7677 -0.5247000 1.083000 
1 1 1   22   19   30 f   26.800   0.7896   26.510   1.1830   27.080   1.0470 -0.5717000 1.579000 
1 1 1   22   19   31 f   44.030   0.5744   44.050   0.7998   44.010   0.8247 0.3471000E-01 1.149000 
1 1 1   22   19   32 o   6.7530   1.9580   7.6300   2.9600   5.8760   2.5650 1.754000 3.916000 
1 1 1   22   19   33 o   42.320   0.6265   42.410   0.8594   42.220   0.9118 0.1921000 1.253000 
1 1 1   22   19   34 o   41.770   0.6128   42.250   0.8725   41.290   0.8609 0.9651000 1.226000 
1 1 1   22   19   35 o   45.930   0.5876   45.890   0.8218   45.960   0.8402 -0.7581000E-01 1.175000 
1 1 1   22   19   36 o   23.250   1.0380   24.170   1.4230   22.330   1.5130 1.840000 2.077000 
1 1 1   22   19   37 o   28.330   0.8904   29.620   1.2110   27.050   1.3050 2.574000 1.781000 
1 1 1   22   19   38 o   52.150   0.5619   51.540   0.7999   52.750   0.7894 -1.202000 1.124000 
1 1 1   22   19   39 o   21.100   1.1750   21.140   1.6390   21.060   1.6850 0.8148000E-01 2.351000 
1 1 1   22   19   40 o   30.830   0.8493   30.310   1.2000   31.340   1.2020 -1.024000 1.699000 
1 1 1   22   19   41 o   58.230   0.5475   58.810   0.7640   57.650   0.7845 1.164000 1.095000 
1 1 1   22   19   42 o   17.370   1.4310   16.300   2.1310   18.450   1.9120 -2.148000 2.863000 
1 1 1   22   19   43 f   10.990   2.1970   11.210   3.2300   10.770   2.9790 0.4305000 4.394000 
1 1 1   22   19   44 o   29.810   0.9034   29.170   1.3920   30.460   1.1510 -1.291000 1.807000 
1 1 1   22   19   45 o   39.970   0.6393   39.740   0.9066   40.190   0.9016 -0.4521000 1.279000 
1 1 1   22   19   46 o   21.270   1.0840   20.830   1.5850   21.700   1.4810 -0.8711000 2.169000 
1 1 1   22   19   47 o   24.330   0.9373   25.120   1.2890   23.550   1.3610 1.573000 1.875000 
1 1 1   22   19   48 o   25.320   0.9165   25.340   1.2890   25.310   1.3030 0.3121000E-01 1.833000 
1 1 1   22   19   49 o   11.000   2.0040   11.060   2.8580   10.950   2.8110 0.1087000 4.009000 
1 1 1   22   19   50 o   11.830   1.8820   10.010   2.8810   13.640   2.4220 -3.633000 3.764000 
1 1 1   22   19   51 o   6.1450   1.8710   6.4820   2.7340   5.8090   2.5550 0.6730000 3.742000 
1 1 1   22   19   52 o   9.5880   2.1290   11.490   2.9650   7.6860   3.0550 3.804000 4.257000 
1 1 1   22   19   53 o   16.190   1.6330   15.710   2.4040   16.670   2.2120 -0.9589000 3.267000 
1 1 1   22   19   54 o   15.300   1.6460   16.410   2.1380   14.190   2.5040 2.221000 3.293000 
1 1 1   22   19   55 o   13.290   1.6420   12.960   2.3740   13.610   2.2680 -0.6466000 3.284000 
1 1 1   22   19   56 o   11.530   1.7560   12.350   2.3650   10.710   2.5960 1.636000 3.512000 
1 1 1   22   20    0 o   42.590   0.9976   42.590   0.9976   42.590   0.9976 0.000000 0.000000 
1 1 1   22   20    1 f  238.400   1.0880  238.600   1.5410  238.300   1.5370 0.3028000 2.176000 
1 1 1   22   20    2 o  117.200   0.6059  116.900   0.8552  117.600   0.8586 -0.6559000 1.212000 
1 1 1   22   20    3 o   68.440   0.6336   68.730   0.9126   68.150   0.8793 0.5744000 1.267000 
1 1 1   22   20    4 o   94.120   0.5453   94.100   0.7692   94.150   0.7730 -0.4674000E-01 1.091000 
1 1 1   22   20    5 f  129.200   0.7010  127.100   0.9003  131.300   1.0750 -4.189000 1.402000 
1 1 1   22   20    6 o  107.000   0.5748  106.500   0.8151  107.500   0.8106 -0.9162000 1.150000 
1 1 1   22   20    7 o   7.6130   2.1050   6.4180   2.8250   8.8090   3.1210 -2.391000 4.209000 
1 1 1   22   20    8 f   90.500   0.5290   90.020   0.7418   90.980   0.7543 -0.9591000 1.058000 
1 1 1   22   20    9 o   60.140   0.5269   59.550   0.7454   60.730   0.7449 -1.182000 1.054000 
1 1 1   22   20   10 o   75.290   0.5070   76.140   0.7167   74.430   0.7173 1.701000 1.014000 
1 1 1   22   20   11 o   29.230   0.8438   28.540   1.2310   29.930   1.1550 -1.389000 1.688000 
1 1 1   22   20   12 o  111.900   0.5786  112.000   0.8225  111.900   0.8141 0.2641000E-01 1.157000 
1 1 1   22   20   13 o  103.600   0.5555  103.500   0.7903  103.800   0.7808 -0.3586000 1.111000 
1 1 1   22   20   14 o  104.900   0.5605  104.900   0.7916  104.800   0.7937 0.1640000 1.121000 
1 1 1   22   20   15 f   43.780   0.6431   43.330   0.9686   44.230   0.8464 -0.9050000 1.286000 
1 1 1   22   20   16 o   68.860   0.5409   69.300   0.8208   68.420   0.7046 0.8786000 1.082000 
1 1 1   22   20   17 o   62.010   0.6884   56.460   0.9303   67.570   1.0150 -11.11000 1.377000 
1 1 1   22   20   18 o   39.340   0.6247   39.740   0.8574   38.940   0.9087 0.7983000 1.249000 
1 1 1   22   20   19 o   32.110   0.7191   32.130   1.0360   32.090   0.9972 0.4056000E-01 1.438000 
1 1 1   22   20   20 o   31.640   0.8596   34.500   0.9893   28.780   1.4060 5.723000 1.719000 
1 1 1   22   20   21 o  118.200   0.6434  118.900   0.8433  117.500   0.9720 1.382000 1.287000 
1 1 1   22   20   22 o   41.770   1.1310   41.770   1.1310  ?   ?       ?      ? 
1 1 1   22   20   23 o   41.320   0.5835   41.280   0.8161   41.360   0.8341 -0.8289000E-01 1.167000 
1 1 1   22   20   24 o   47.970   0.5436   48.640   0.7474   47.300   0.7894 1.337000 1.087000 
1 1 1   22   20   25 o   42.040   0.5901   41.420   0.8327   42.660   0.8364 -1.235000 1.180000 
1 1 1   22   20   26 o   43.220   0.5409   43.370   0.7908   43.070   0.7383 0.3028000 1.082000 
1 1 1   22   20   27 o   37.610   0.7363   39.270   0.8761   35.960   1.1840 3.310000 1.473000 
1 1 1   22   20   28 o   58.390   0.4748   58.110   0.7074   58.670   0.6335 -0.5645000 0.9495000 
1 1 1   22   20   29 o   44.220   0.5449   43.480   0.8131   44.960   0.7255 -1.476000 1.090000 
1 1 1   22   20   30 o   26.250   0.8868   27.200   1.1980   25.310   1.3080 1.896000 1.774000 
1 1 1   22   20   31 o   28.900   0.8191   29.210   1.1410   28.590   1.1750 0.6129000 1.638000 
1 1 1   22   20   32 o   32.620   0.7665   32.260   1.0940   32.980   1.0740 -0.7209000 1.533000 
1 1 1   22   20   33 o   33.570   0.7342   33.610   1.0520   33.530   1.0240 0.8710000E-01 1.468000 
1 1 1   22   20   34 o   28.050   0.8405   27.050   1.2290   29.050   1.1470 -1.994000 1.681000 
1 1 1   22   20   35 o   33.300   0.7606   31.690   1.1290   34.920   1.0190 -3.236000 1.521000 
1 1 1   22   20   36 f   14.340   1.7990   14.510   2.6800   14.170   2.4010 0.3424000 3.598000 
1 1 1   22   20   37 o   11.160   2.0050   14.240   2.5640   8.0860   3.0820 6.151000 4.009000 
1 1 1   22   20   38 o   21.600   1.1980   21.230   1.7200   21.980   1.6690 -0.7512000 2.397000 
1 1 1   22   20   39 o   12.630   1.9740   11.120   3.0510   14.140   2.5080 -3.028000 3.949000 
1 1 1   22   20   40 o   47.640   0.7059   46.960   1.0250   48.320   0.9704 -1.364000 1.412000 
1 1 1   22   20   41 o   28.420   0.9119   27.670   1.3120   29.170   1.2670 -1.504000 1.824000 
1 1 1   22   20   42 o   5.7110   1.8550   5.8420   2.6570   5.5800   2.5890 0.2618000 3.710000 
1 1 1   22   20   43 o   50.160   0.6166   49.960   0.9190   50.350   0.8224 -0.3949000 1.233000 
1 1 1   22   20   44 o   37.330   0.6992   37.130   0.9945   37.530   0.9832 -0.4054000 1.398000 
1 1 1   22   20   45 o   18.930   1.2450   19.410   1.7400   18.440   1.7810 0.9663000 2.490000 
1 1 1   22   20   46 o   5.0590   1.7010   5.2070   2.4550   4.9100   2.3550 0.2970000 3.402000 
1 1 1   22   20   47 o   6.1940   1.8530   7.7260   2.9510   4.6620   2.2430 3.064000 3.706000 
1 1 1   22   20   48 o   6.7770   1.9790   6.8810   2.8210   6.6740   2.7760 0.2072000 3.958000 
1 1 1   22   20   49 o   24.050   1.2040   16.130   1.9370   31.970   1.4290 -15.84000 2.408000 
1 1 1   22   20   50 o   14.920   1.5450   16.520   1.9860   13.320   2.3660 3.198000 3.089000 
1 1 1   22   20   51 o   11.770   1.8590   12.550   2.4720   10.980   2.7770 1.572000 3.718000 
1 1 1   22   20   52 o   8.6140   2.0580   6.7770   2.8070   10.450   3.0100 -3.674000 4.115000 
1 1 1   22   20   53 o   18.000   1.3900   18.630   1.8730   17.370   2.0550 1.266000 2.781000 
1 1 1   22   20   54 o   7.9070   2.1240   7.9870   2.9780   7.8270   3.0280 0.1607000 4.247000 
1 1 1   22   20   55 f   7.8110   2.0290   7.3800   2.8430   8.2420   2.8950 -0.8624000 4.058000 
1 1 1   22   20   56 o   6.0320   1.7980   4.8310   2.2760   7.2330   2.7850 -2.403000 3.597000 
1 1 1   22   21    0 o   88.800   0.8834   88.800   0.8834   88.800   0.8834 0.000000 0.000000 
1 1 1   22   21    1 o  101.000   0.5675  100.900   0.8092  101.000   0.7959 -0.8489000E-01 1.135000 
1 1 1   22   21    2 o  117.300   0.6061  117.000   0.8534  117.600   0.8610 -0.6051000 1.212000 
1 1 1   22   21    3 o  214.800   1.1400  213.500   1.6030  216.200   1.6210 -2.724000 2.280000 
1 1 1   22   21    4 o   41.780   0.7483   40.540   1.1780   43.020   0.9229 -2.474000 1.497000 
1 1 1   22   21    5 o   43.070   0.6518   43.430   0.9287   42.720   0.9148 0.7049000 1.304000 
1 1 1   22   21    6 o   33.380   0.7912   33.010   1.1540   33.740   1.0830 -0.7263000 1.582000 
1 1 1   22   21    7 o   80.790   0.5225   80.530   0.7366   81.040   0.7414 -0.5106000 1.045000 
1 1 1   22   21    8 o   19.790   1.2970   18.720   1.9100   20.850   1.7540 -2.130000 2.593000 
1 1 1   22   21    9 o   64.490   0.5062   64.790   0.7098   64.200   0.7217 0.5865000 1.012000 
1 1 1   22   21   10 o   62.000   0.5510   61.610   0.8346   62.390   0.7195 -0.7750000 1.102000 
1 1 1   22   21   11 o   61.400   0.5612   60.570   0.8541   62.230   0.7283 -1.669000 1.122000 
1 1 1   22   21   12 o   69.990   0.5077   70.330   0.7061   69.650   0.7298 0.6826000 1.015000 
1 1 1   22   21   13 o   38.430   0.6575   40.840   0.8475   36.010   1.0050 4.830000 1.315000 
1 1 1   22   21   14 f   36.900   0.6887   36.280   0.9817   37.520   0.9661 -1.235000 1.377000 
1 1 1   22   21   15 o   90.060   0.5177   89.590   0.7277   90.530   0.7367 -0.9403000 1.035000 
1 1 1   22   21   16 o   87.380   0.5125   87.800   0.7254   86.970   0.7241 0.8322000 1.025000 
1 1 1   22   21   17 o   37.850   0.6420   38.430   0.8649   37.260   0.9489 1.170000 1.284000 
1 1 1   22   21   18 o   65.320   0.4913   65.390   0.6921   65.240   0.6975 0.1526000 0.9826000 
1 1 1   22   21   19 o   89.610   0.5107   89.060   0.7177   90.150   0.7266 -1.089000 1.021000 
1 1 1   22   21   20 o   60.160   0.5108   59.960   0.7223   60.360   0.7224 -0.4001000 1.022000 
1 1 1   22   21   21 o   24.460   0.9078   24.990   1.3090   23.930   1.2580 1.062000 1.816000 
1 1 1   22   21   22 o   59.550   0.4701   58.340   0.6959   60.760   0.6322 -2.427000 0.9402000 
1 1 1   22   21   23 f   44.230   0.5378   43.350   0.8004   45.110   0.7185 -1.758000 1.076000 
1 1 1   22   21   24 o   38.010   0.5966   38.500   0.8622   37.520   0.8248 0.9801000 1.193000 
1 1 1   22   21   25 o   14.670   1.5220   14.060   2.2200   15.280   2.0840 -1.219000 3.045000 
1 1 1   22   21   26 o   8.6560   2.2150   8.3630   3.0880   8.9490   3.1750 -0.5866000 4.429000 
1 1 1   22   21   27 o   66.350   0.5682   65.240   0.7912   67.460   0.8158 -2.219000 1.136000 
1 1 1   22   21   28 o   8.0280   2.0760   6.9400   2.8300   9.1160   3.0390 -2.176000 4.153000 
1 1 1   22   21   29 o   83.940   0.5037   84.490   0.7139   83.390   0.7108 1.098000 1.007000 
1 1 1   22   21   30 o   36.730   0.7778   33.540   1.1620   39.910   1.0340 -6.373000 1.556000 
1 1 1   22   21   31 o   27.570   0.8759   28.640   1.1690   26.510   1.3050 2.131000 1.752000 
1 1 1   22   21   32 o   22.880   1.0690   21.970   1.5710   23.790   1.4500 -1.825000 2.138000 
1 1 1   22   21   33 o   62.230   0.5156   62.370   0.7380   62.090   0.7203 0.2769000 1.031000 
1 1 1   22   21   34 o   30.000   0.8240   30.350   1.1310   29.640   1.1990 0.7092000 1.648000 
1 1 1   22   21   35 o   53.710   0.5544   53.410   0.7889   54.020   0.7792 -0.6155000 1.109000 
1 1 1   22   21   36 o   8.6740   2.1590   8.0130   3.0060   9.3350   3.1000 -1.322000 4.318000 
1 1 1   22   21   37 o   21.690   1.1770   22.740   1.5920   20.640   1.7350 2.102000 2.354000 
1 1 1   22   21   38 o   32.230   0.8181   32.500   1.1360   31.970   1.1770 0.5278000 1.636000 
1 1 1   22   21   39 o   33.840   0.9365   33.160   1.3470   34.530   1.3010 -1.370000 1.873000 
1 1 1   22   21   40 o   28.780   1.0400   27.650   1.5460   29.910   1.3910 -2.256000 2.080000 
1 1 1   22   21   41 o   30.480   0.8076   30.260   1.1450   30.700   1.1390 -0.4314000 1.615000 
1 1 1   22   21   42 o   17.480   1.4080   18.640   1.7800   16.310   2.1810 2.330000 2.815000 
1 1 1   22   21   43 o   8.2490   2.1460   8.4390   3.0080   8.0590   3.0630 0.3796000 4.293000 
1 1 1   22   21   44 o   18.190   1.3040   19.400   1.6820   16.980   1.9930 2.412000 2.608000 
1 1 1   22   21   45 o   7.8040   2.0650   8.7250   2.9800   6.8830   2.8610 1.842000 4.131000 
1 1 1   22   21   46 o   33.620   0.9920   23.860   1.6110   43.370   1.1580 -19.51000 1.984000 
1 1 1   22   21   47 o   23.310   0.9705   22.920   1.3850   23.690   1.3590 -0.7677000 1.941000 
1 1 1   22   21   48 o   25.860   0.9025   27.590   1.2020   24.120   1.3460 3.472000 1.805000 
1 1 1   22   21   49 o   23.280   0.9686   22.210   1.4370   24.360   1.2990 -2.148000 1.937000 
1 1 1   22   21   50 o   26.010   0.8952   24.780   1.3410   27.250   1.1860 -2.475000 1.790000 
1 1 1   22   21   51 o   16.370   1.4060   15.030   2.1230   17.720   1.8460 -2.696000 2.813000 
1 1 1   22   21   52 o   6.0030   1.8730   6.5520   2.7730   5.4540   2.5190 1.098000 3.746000 
1 1 1   22   21   53 o   13.540   1.8150   13.430   2.6130   13.640   2.5200 -0.2149000 3.630000 
1 1 1   22   21   54 o   7.3170   2.0290   7.3460   2.8630   7.2880   2.8760 0.5787000E-01 4.059000 
1 1 1   22   21   55 o   20.810   1.0670   21.450   1.4550   20.170   1.5620 1.276000 2.135000 
1 1 1   22   22    0 o   52.950   1.1980   52.950   1.1980   52.950   1.1980 0.000000 0.000000 
1 1 1   22   22    1 o   99.060   0.7899   99.060   0.7899   99.060   0.7899 0.000000 0.000000 
1 1 1   22   22    2 o  138.800   1.1160  138.800   1.1160  138.800   1.1160 0.000000 0.000000 
1 1 1   22   22    3 o   89.360   0.8854   89.360   0.8854   89.360   0.8854 0.000000 0.000000 
1 1 1   22   22    4 o   16.660   2.0110   16.660   2.0110   16.660   2.0110 0.000000 0.000000 
1 1 1   22   22    5 o   10.690   3.0820   10.690   3.0820   10.690   3.0820 0.000000 0.000000 
1 1 1   22   22    6 f   59.460   0.7657   59.460   0.7657   59.460   0.7657 0.000000 0.000000 
1 1 1   22   22    7 o   70.450   0.7220   70.450   0.7220   70.450   0.7220 0.000000 0.000000 
1 1 1   22   22    8 o   8.9550   3.1280   8.9550   3.1280   8.9550   3.1280 0.000000 0.000000 
1 1 1   22   22    9 o   35.170   1.2260   35.170   1.2260   35.170   1.2260 0.000000 0.000000 
1 1 1   22   22   10 o   14.540   2.3590   14.540   2.3590   14.540   2.3590 0.000000 0.000000 
1 1 1   22   22   11 f   11.900   2.9600   11.900   2.9600   11.900   2.9600 0.000000 0.000000 
1 1 1   22   22   12 o   19.910   1.5310   19.910   1.5310   19.910   1.5310 0.000000 0.000000 
1 1 1   22   22   13 o   22.260   1.3360   22.260   1.3360   22.260   1.3360 0.000000 0.000000 
1 1 1   22   22   14 o   17.310   1.6970   17.310   1.6970   17.310   1.6970 0.000000 0.000000 
1 1 1   22   22   15 o  124.000   0.7824  124.000   0.7824  124.000   0.7824 0.000000 0.000000 
1 1 1   22   22   16 o   28.100   1.0410   28.100   1.0410   28.100   1.0410 0.000000 0.000000 
1 1 1   22   22   17 o   33.020   1.4130   33.020   1.4130   33.020   1.4130 0.000000 0.000000 
1 1 1   22   22   18 o   10.010   3.2180   10.010   3.2180   10.010   3.2180 0.000000 0.000000 
1 1 1   22   22   19 o  139.500   1.0960  139.500   1.0960  139.500   1.0960 0.000000 0.000000 
1 1 1   22   22   20 o   72.050   0.8253   72.050   0.8253   72.050   0.8253 0.000000 0.000000 
1 1 1   22   22   21 o   10.640   2.9270   10.640   2.9270   10.640   2.9270 0.000000 0.000000 
1 1 1   22   22   22 o   51.550   0.7447   51.550   0.7447   51.550   0.7447 0.000000 0.000000 
1 1 1   22   22   23 o   19.700   1.6530   19.700   1.6530   19.700   1.6530 0.000000 0.000000 
1 1 1   22   22   24 o   43.350   0.8038   43.350   0.8038   43.350   0.8038 0.000000 0.000000 
1 1 1   22   22   25 o   75.550   0.6962   75.550   0.6962   75.550   0.6962 0.000000 0.000000 
1 1 1   22   22   26 o   7.8930   2.9690   7.8930   2.9690   7.8930   2.9690 0.000000 0.000000 
1 1 1   22   22   27 f   28.250   1.1710   28.250   1.1710   28.250   1.1710 0.000000 0.000000 
1 1 1   22   22   28 f   18.820   1.7650   18.820   1.7650   18.820   1.7650 0.000000 0.000000 
1 1 1   22   22   29 o   7.7110   3.0260   7.7110   3.0260   7.7110   3.0260 0.000000 0.000000 
1 1 1   22   22   30 o   13.060   3.0230   13.060   3.0230   13.060   3.0230 0.000000 0.000000 
1 1 1   22   22   31 o   13.600   2.6000   13.600   2.6000   13.600   2.6000 0.000000 0.000000 
1 1 1   22   22   32 o   5.9120   2.6380   5.9120   2.6380   5.9120   2.6380 0.000000 0.000000 
1 1 1   22   22   33 o   26.810   1.2870   26.810   1.2870   26.810   1.2870 0.000000 0.000000 
1 1 1   22   22   34 o   8.3270   3.0890   8.3270   3.0890   8.3270   3.0890 0.000000 0.000000 
1 1 1   22   22   35 o   5.9770   2.6970   5.9770   2.6970   5.9770   2.6970 0.000000 0.000000 
1 1 1   22   22   36 o   18.120   1.8810   18.120   1.8810   18.120   1.8810 0.000000 0.000000 
1 1 1   22   22   37 o   14.450   2.5390   14.450   2.5390   14.450   2.5390 0.000000 0.000000 
1 1 1   22   22   38 o   5.5400   2.5820   5.5400   2.5820   5.5400   2.5820 0.000000 0.000000 
1 1 1   22   22   39 o   21.580   1.9940   21.580   1.9940   21.580   1.9940 0.000000 0.000000 
1 1 1   22   22   40 o   8.2960   3.0760   8.2960   3.0760   8.2960   3.0760 0.000000 0.000000 
1 1 1   22   22   41 o   27.920   1.2570   27.920   1.2570   27.920   1.2570 0.000000 0.000000 
1 1 1   22   22   42 o   22.880   1.5250   22.880   1.5250   22.880   1.5250 0.000000 0.000000 
1 1 1   22   22   43 o   29.840   1.2420   29.840   1.2420   29.840   1.2420 0.000000 0.000000 
1 1 1   22   22   44 o   12.450   2.7250   12.450   2.7250   12.450   2.7250 0.000000 0.000000 
1 1 1   22   22   45 o   5.8500   2.7210   5.8500   2.7210   5.8500   2.7210 0.000000 0.000000 
1 1 1   22   22   46 o   5.1840   2.4170   5.1840   2.4170   5.1840   2.4170 0.000000 0.000000 
1 1 1   22   22   47 o   30.720   1.1010   30.720   1.1010   30.720   1.1010 0.000000 0.000000 
1 1 1   22   22   48 o   9.3420   3.0320   9.3420   3.0320   9.3420   3.0320 0.000000 0.000000 
1 1 1   22   22   49 o   26.920   1.2160   26.920   1.2160   26.920   1.2160 0.000000 0.000000 
1 1 1   22   22   50 o   21.520   1.5370   21.520   1.5370   21.520   1.5370 0.000000 0.000000 
1 1 1   22   22   51 o   17.800   1.7590   17.800   1.7590   17.800   1.7590 0.000000 0.000000 
1 1 1   22   22   52 o   7.6920   2.9290   7.6920   2.9290   7.6920   2.9290 0.000000 0.000000 
1 1 1   22   22   53 o   24.770   1.3570   24.770   1.3570   24.770   1.3570 0.000000 0.000000 
1 1 1   22   22   54 o   8.1330   2.9690   8.1330   2.9690   8.1330   2.9690 0.000000 0.000000 
1 1 1   22   22   55 o   7.1150   2.8550   7.1150   2.8550   7.1150   2.8550 0.000000 0.000000 
1 1 1   23    0    0 o  391.800   3.5100  391.800   3.5100  391.800   3.5100 0.000000 0.000000 
1 1 1   23    0    1 o  138.300   0.9232  138.300   0.9232  138.300   0.9232 0.000000 0.000000 
1 1 1   23    0    2 o   47.410   0.7443   47.410   0.7443   47.410   0.7443 0.000000 0.000000 
1 1 1   23    0    3 o  129.300   0.8733  129.300   0.8733  129.300   0.8733 0.000000 0.000000 
1 1 1   23    0    4 o   40.720   0.6607   40.720   0.6607   40.720   0.6607 0.000000 0.000000 
1 1 1   23    0    5 o  146.400   0.9676  146.400   0.9676  146.400   0.9676 0.000000 0.000000 
1 1 1   23    0    6 o   30.590   0.8638   30.590   0.8638   30.590   0.8638 0.000000 0.000000 
1 1 1   23    0    7 o   9.7170   2.5360   9.7170   2.5360   9.7170   2.5360 0.000000 0.000000 
1 1 1   23    0    8 o   62.210   0.6245   62.210   0.6245   62.210   0.6245 0.000000 0.000000 
1 1 1   23    0    9 o  274.400   1.7490  274.400   1.7490  274.400   1.7490 0.000000 0.000000 
1 1 1   23    0   10 o  128.600   0.8721  128.600   0.8721  128.600   0.8721 0.000000 0.000000 
1 1 1   23    0   11 f   11.070   2.2690   11.070   2.2690   11.070   2.2690 0.000000 0.000000 
1 1 1   23    0   12 o  135.700   0.9083  135.700   0.9083  135.700   0.9083 0.000000 0.000000 
1 1 1   23    0   13 o  117.000   0.8117  117.000   0.8117  117.000   0.8117 0.000000 0.000000 
1 1 1   23    0   14 o  190.400   1.2320  190.400   1.2320  190.400   1.2320 0.000000 0.000000 
1 1 1   23    0   15 o   44.690   0.7264   44.690   0.7264   44.690   0.7264 0.000000 0.000000 
1 1 1   23    0   16 o   9.9790   2.7050   9.9790   2.7050   9.9790   2.7050 0.000000 0.000000 
1 1 1   23    0   17 o   66.360   0.6377   66.360   0.6377   66.360   0.6377 0.000000 0.000000 
1 1 1   23    0   18 o   12.990   2.2080   12.990   2.2080   12.990   2.2080 0.000000 0.000000 
1 1 1   23    0   19 o   62.730   0.6306   62.730   0.6306   62.730   0.6306 0.000000 0.000000 
1 1 1   23    0   20 o   18.910   1.4310   18.910   1.4310   18.910   1.4310 0.000000 0.000000 
1 1 1   23    0   21 o   57.800   0.6289   57.800   0.6289   57.800   0.6289 0.000000 0.000000 
1 1 1   23    0   22 o   18.670   1.4110   18.670   1.4110   18.670   1.4110 0.000000 0.000000 
1 1 1   23    0   23 o   76.820   0.6400   76.820   0.6400   76.820   0.6400 0.000000 0.000000 
1 1 1   23    0   24 o   5.6970   2.4800   5.6970   2.4800   5.6970   2.4800 0.000000 0.000000 
1 1 1   23    0   25 o  117.500   0.8063  117.500   0.8063  117.500   0.8063 0.000000 0.000000 
1 1 1   23    0   26 o   79.640   0.6482   79.640   0.6482   79.640   0.6482 0.000000 0.000000 
1 1 1   23    0   27 o   98.460   0.7171   98.460   0.7171   98.460   0.7171 0.000000 0.000000 
1 1 1   23    0   28 o   4.7050   2.2130   4.7050   2.2130   4.7050   2.2130 0.000000 0.000000 
1 1 1   23    0   29 o  128.000   0.8678  128.000   0.8678  128.000   0.8678 0.000000 0.000000 
1 1 1   23    0   30 o   6.6290   2.6750   6.6290   2.6750   6.6290   2.6750 0.000000 0.000000 
1 1 1   23    0   31 o   56.210   0.6594   56.210   0.6594   56.210   0.6594 0.000000 0.000000 
1 1 1   23    0   32 o   43.630   0.7553   43.630   0.7553   43.630   0.7553 0.000000 0.000000 
1 1 1   23    0   33 o   13.250   2.1910   13.250   2.1910   13.250   2.1910 0.000000 0.000000 
1 1 1   23    0   34 o   4.0160   1.9680   4.0160   1.9680   4.0160   1.9680 0.000000 0.000000 
1 1 1   23    0   35 o   12.220   2.7440   12.220   2.7440   12.220   2.7440 0.000000 0.000000 
1 1 1   23    0   36 o   87.400   0.6932   87.400   0.6932   87.400   0.6932 0.000000 0.000000 
1 1 1   23    0   37 o   4.0170   1.9810   4.0170   1.9810   4.0170   1.9810 0.000000 0.000000 
1 1 1   23    0   38 o   68.590   0.6692   68.590   0.6692   68.590   0.6692 0.000000 0.000000 
1 1 1   23    0   39 o   30.170   1.0230   30.170   1.0230   30.170   1.0230 0.000000 0.000000 
1 1 1   23    0   40 o   29.000   1.0560   29.000   1.0560   29.000   1.0560 0.000000 0.000000 
1 1 1   23    0   41 o   12.400   2.4350   12.400   2.4350   12.400   2.4350 0.000000 0.000000 
1 1 1   23    0   42 o   36.720   0.8863   36.720   0.8863   36.720   0.8863 0.000000 0.000000 
1 1 1   23    0   43 o   46.140   0.7516   46.140   0.7516   46.140   0.7516 0.000000 0.000000 
1 1 1   23    0   44 o   8.0890   3.0240   8.0890   3.0240   8.0890   3.0240 0.000000 0.000000 
1 1 1   23    0   45 o   24.000   1.1550   24.000   1.1550   24.000   1.1550 0.000000 0.000000 
1 1 1   23    0   46 o   67.810   0.6013   67.810   0.6013   67.810   0.6013 0.000000 0.000000 
1 1 1   23    0   47 o   32.790   0.9638   32.790   0.9638   32.790   0.9638 0.000000 0.000000 
1 1 1   23    0   48 o   4.9960   2.3230   4.9960   2.3230   4.9960   2.3230 0.000000 0.000000 
1 1 1   23    0   49 f   8.2270   2.7700   8.2270   2.7700   8.2270   2.7700 0.000000 0.000000 
1 1 1   23    0   50 o   6.9900   2.6710   6.9900   2.6710   6.9900   2.6710 0.000000 0.000000 
1 1 1   23    0   51 o   5.9810   2.5270   5.9810   2.5270   5.9810   2.5270 0.000000 0.000000 
1 1 1   23    0   52 o   31.690   0.9133   31.690   0.9133   31.690   0.9133 0.000000 0.000000 
1 1 1   23    0   53 o   4.0850   2.0140   4.0850   2.0140   4.0850   2.0140 0.000000 0.000000 
1 1 1   23    0   54 o   4.2640   2.0200   4.2640   2.0200   4.2640   2.0200 0.000000 0.000000 
1 1 1   23    0   55 o   8.5240   2.9380   8.5240   2.9380   8.5240   2.9380 0.000000 0.000000 
1 1 1   23    0   56 o   14.260   2.2120   14.260   2.2120   14.260   2.2120 0.000000 0.000000 
1 1 1   23    0   57 o   4.2090   2.0660   4.2090   2.0660   4.2090   2.0660 0.000000 0.000000 
1 1 1   23    0   58 o   8.9490   2.8130   8.9490   2.8130   8.9490   2.8130 0.000000 0.000000 
1 1 1   23    0   59 o   5.4400   2.2090   5.4400   2.2090   5.4400   2.2090 0.000000 0.000000 
1 1 1   23    0   60 o   17.940   2.1610   17.940   2.1610   17.940   2.1610 0.000000 0.000000 
1 1 1   23    1    0 o  345.600   2.1930  345.600   2.1930  345.600   2.1930 0.000000 0.000000 
1 1 1   23    1    1 o  150.000   0.7018  150.300   0.9943  149.700   0.9906 0.5895000 1.404000 
1 1 1   23    1    2 o   75.270   0.4452   76.080   0.6346   74.450   0.6246 1.636000 0.8904000 
1 1 1   23    1    3 o   79.100   0.4474   78.960   0.6277   79.240   0.6379 -0.2809000 0.8949000 
1 1 1   23    1    4 o   59.590   0.4240   60.020   0.5945   59.170   0.6047 0.8469000 0.8481000 
1 1 1   23    1    5 o  115.400   0.5626  115.800   0.8001  115.100   0.7912 0.6816000 1.125000 
1 1 1   23    1    6 o   75.050   0.4406   75.340   0.6323   74.750   0.6138 0.5905000 0.8812000 
1 1 1   23    1    7 o  164.700   0.7611  166.000   1.0840  163.500   1.0690 2.511000 1.522000 
1 1 1   23    1    8 o   97.570   0.5049   98.140   0.7176   97.000   0.7103 1.144000 1.010000 
1 1 1   23    1    9 o   58.890   0.4457   57.790   0.6264   59.990   0.6341 -2.203000 0.8914000 
1 1 1   23    1   10 o  138.200   0.6541  139.000   0.9306  137.400   0.9194 1.575000 1.308000 
1 1 1   23    1   11 o   71.650   0.4446   72.150   0.6343   71.160   0.6231 0.9817000 0.8892000 
1 1 1   23    1   12 o  130.800   0.6228  129.700   0.8739  131.800   0.8877 -2.124000 1.246000 
1 1 1   23    1   13 o   96.390   0.5045   95.470   0.7085   97.310   0.7184 -1.842000 1.009000 
1 1 1   23    1   14 o  129.600   0.6191  129.900   0.8779  129.200   0.8732 0.7096000 1.238000 
1 1 1   23    1   15 o  128.300   0.6160  127.800   0.8675  128.800   0.8747 -0.9942000 1.232000 
1 1 1   23    1   16 o  133.500   0.6359  133.600   0.9002  133.400   0.8984 0.2426000 1.272000 
1 1 1   23    1   17 o  254.400   1.1480  254.400   1.6240  254.300   1.6230 0.8160000E-01 2.296000 
1 1 1   23    1   18 o   11.740   1.8450   11.180   2.4970   12.290   2.7160 -1.109000 3.690000 
1 1 1   23    1   19 o   47.390   0.4882   47.050   0.6913   47.720   0.6894 -0.6713000 0.9763000 
1 1 1   23    1   20 o   48.240   0.5215   46.960   0.6829   49.510   0.7883 -2.548000 1.043000 
1 1 1   23    1   21 o   81.220   0.4616   80.750   0.6451   81.690   0.6606 -0.9405000 0.9233000 
1 1 1   23    1   22 o   32.420   0.6217   32.190   0.8649   32.660   0.8934 -0.4671000 1.243000 
1 1 1   23    1   23 o   43.490   0.4960   43.240   0.6993   43.730   0.7036 -0.4893000 0.9920000 
1 1 1   23    1   24 o   39.610   0.5159   40.040   0.7204   39.170   0.7386 0.8662000 1.032000 
1 1 1   23    1   25 o   39.330   0.5297   39.230   0.7442   39.430   0.7539 -0.2024000 1.059000 
1 1 1   23    1   26 o   42.800   0.4980   42.480   0.6992   43.110   0.7094 -0.6318000 0.9961000 
1 1 1   23    1   27 o   46.360   0.4868   46.510   0.6904   46.210   0.6867 0.3059000 0.9737000 
1 1 1   23    1   28 o   40.520   0.5224   40.670   0.7331   40.360   0.7445 0.3143000 1.045000 
1 1 1   23    1   29 o   54.850   0.4539   55.050   0.6390   54.650   0.6449 0.4004000 0.9078000 
1 1 1   23    1   30 o   32.490   0.6310   32.990   0.8877   31.980   0.8970 1.016000 1.262000 
1 1 1   23    1   31 o   52.930   0.4669   53.280   0.6539   52.590   0.6668 0.6943000 0.9339000 
1 1 1   23    1   32 o   47.660   0.4961   48.400   0.7110   46.920   0.6920 1.479000 0.9922000 
1 1 1   23    1   33 o   67.440   0.4572   67.350   0.6511   67.520   0.6421 -0.1703000 0.9145000 
1 1 1   23    1   34 o   22.020   0.9214   23.700   1.1910   20.350   1.4060 3.346000 1.843000 
1 1 1   23    1   35 o   37.790   0.6538   37.560   0.9221   38.020   0.9271 -0.4599000 1.308000 
1 1 1   23    1   36 o   52.780   0.4815   52.540   0.6861   53.020   0.6758 -0.4795000 0.9631000 
1 1 1   23    1   37 o   58.560   0.4728   58.990   0.6581   58.120   0.6791 0.8762000 0.9456000 
1 1 1   23    1   38 o   39.500   0.5840   39.300   0.8288   39.690   0.8231 -0.3930000 1.168000 
1 1 1   23    1   39 o   40.060   0.5776   40.910   0.8081   39.220   0.8254 1.682000 1.155000 
1 1 1   23    1   40 o   32.410   0.6664   32.810   0.9360   32.020   0.9488 0.7870000 1.333000 
1 1 1   23    1   41 f   26.940   0.7840   27.310   1.1010   26.580   1.1160 0.7282000 1.568000 
1 1 1   23    1   42 o   31.040   0.6769   30.750   1.0060   31.330   0.9055 -0.5801000 1.354000 
1 1 1   23    1   43 o   31.570   0.6817   30.610   1.0240   32.530   0.9004 -1.922000 1.363000 
1 1 1   23    1   44 o   11.930   2.0080   12.750   3.0270   11.110   2.6390 1.641000 4.016000 
1 1 1   23    1   45 o   5.8130   1.7860   4.6320   2.2160   6.9940   2.8020 -2.362000 3.572000 
1 1 1   23    1   46 o   36.920   0.5821   36.320   0.7993   37.520   0.8466 -1.202000 1.164000 
1 1 1   23    1   47 o   40.510   0.5489   40.950   0.7282   40.070   0.8215 0.8715000 1.098000 
1 1 1   23    1   48 o   7.7510   1.7560   4.9810   2.2650   10.520   2.6840 -5.541000 3.512000 
1 1 1   23    1   49 o   9.2450   1.8570   7.5600   2.7340   10.930   2.5130 -3.370000 3.713000 
1 1 1   23    1   50 o   10.010   1.8330   11.570   2.4110   8.4470   2.7620 3.122000 3.666000 
1 1 1   23    1   51 o   18.360   1.1090   20.320   1.4850   16.410   1.6490 3.907000 2.219000 
1 1 1   23    1   52 o   23.770   0.8147   24.330   1.1340   23.220   1.1700 1.111000 1.629000 
1 1 1   23    1   53 o   6.7740   1.8850   8.3650   2.9840   5.1830   2.3050 3.182000 3.771000 
1 1 1   23    1   54 o   10.280   2.0310   11.020   3.2490   9.5400   2.4380 1.476000 4.062000 
1 1 1   23    1   55 o   15.440   1.4680  ?   ?    15.440   1.4680      ?      ? 
1 1 1   23    1   56 o   13.060   1.5400   11.420   2.6620   14.690   1.5490 -3.264000 3.080000 
1 1 1   23    1   57 o   5.2880   1.6720   4.5780   2.0900   5.9970   2.6090 -1.419000 3.343000 
1 1 1   23    1   58 o   7.5000   1.8680   6.1680   2.4400   8.8320   2.8290 -2.664000 3.736000 
1 1 1   23    1   59 o   5.7950   1.6270   6.6550   2.3070   4.9340   2.2950 1.721000 3.255000 
1 1 1   23    1   60 o   15.970   2.0270   17.170   2.2410   14.780   3.3790 2.392000 4.054000 
1 1 1   23    2    0 o  103.300   0.7384  103.300   0.7384  103.300   0.7384 0.000000 0.000000 
1 1 1   23    2    1 o  126.200   0.6058  125.700   0.8551  126.600   0.8582 -0.9204000 1.212000 
1 1 1   23    2    2 o  142.900   0.6718  144.200   0.9575  141.700   0.9426 2.490000 1.344000 
1 1 1   23    2    3 o   81.720   0.4528   81.430   0.6379   82.010   0.6427 -0.5877000 0.9056000 
1 1 1   23    2    4 o   44.080   0.4694   44.660   0.6584   43.500   0.6692 1.166000 0.9388000 
1 1 1   23    2    5 o  186.600   0.8541  185.600   1.2020  187.500   1.2140 -1.905000 1.708000 
1 1 1   23    2    6 o  106.000   0.5283  106.500   0.7518  105.600   0.7424 0.9547000 1.057000 
1 1 1   23    2    7 o   56.970   0.4296   57.310   0.6134   56.630   0.6015 0.6830000 0.8591000 
1 1 1   23    2    8 o   96.430   0.4980   96.940   0.7086   95.910   0.7000 1.023000 0.9960000 
1 1 1   23    2    9 o  154.200   0.7185  154.600   1.0200  153.700   1.0120 0.9040000 1.437000 
1 1 1   23    2   10 o  140.900   0.6657  141.200   0.9436  140.600   0.9393 0.6194000 1.331000 
1 1 1   23    2   11 o  115.000   0.5665  115.300   0.8027  114.800   0.7997 0.5118000 1.133000 
1 1 1   23    2   12 o   29.740   0.6546   28.430   0.9623   31.060   0.8876 -2.626000 1.309000 
1 1 1   23    2   13 o   57.320   0.4515   57.340   0.6299   57.290   0.6470 0.4965000E-01 0.9030000 
1 1 1   23    2   14 o  103.300   0.5250  103.800   0.7453  102.700   0.7395 1.069000 1.050000 
1 1 1   23    2   15 o   51.050   0.4807   51.360   0.6747   50.740   0.6849 0.6202000 0.9614000 
1 1 1   23    2   16 o  121.600   0.5898  122.000   0.8367  121.100   0.8314 0.9126000 1.180000 
1 1 1   23    2   17 o   99.320   0.5132   99.430   0.7270   99.200   0.7244 0.2282000 1.026000 
1 1 1   23    2   18 o   82.220   0.5070   82.060   0.6637   82.380   0.7666 -0.3216000 1.014000 
1 1 1   23    2   19 f  110.800   0.5501  111.100   0.7799  110.400   0.7759 0.7134000 1.100000 
1 1 1   23    2   20 o   57.730   0.4505   58.420   0.6428   57.050   0.6315 1.365000 0.9011000 
1 1 1   23    2   21 o   23.250   0.8337   24.740   1.1290   21.760   1.2270 2.982000 1.667000 
1 1 1   23    2   22 o   17.400   1.0860   16.750   1.6160   18.040   1.4500 -1.281000 2.171000 
1 1 1   23    2   23 o   33.920   0.5940   33.420   0.8558   34.410   0.8241 -0.9987000 1.188000 
1 1 1   23    2   24 o   8.1530   1.9100   8.9990   2.6800   7.3070   2.7230 1.692000 3.821000 
1 1 1   23    2   25 o   98.520   0.5055   98.420   0.7156   98.630   0.7142 -0.2104000 1.011000 
1 1 1   23    2   26 o   65.180   0.4404   65.500   0.6176   64.860   0.6280 0.6434000 0.8808000 
1 1 1   23    2   27 o  111.400   0.5510  111.000   0.7772  111.800   0.7812 -0.8420000 1.102000 
1 1 1   23    2   28 f   70.200   0.4434   69.870   0.6236   70.520   0.6307 -0.6526000 0.8869000 
1 1 1   23    2   29 o   28.180   0.7066   28.590   0.9748   27.760   1.0230 0.8291000 1.413000 
1 1 1   23    2   30 o   72.790   0.4587   72.400   0.6493   73.190   0.6481 -0.7865000 0.9174000 
1 1 1   23    2   31 o   65.030   0.4879   64.480   0.6387   65.580   0.7377 -1.097000 0.9758000 
1 1 1   23    2   32 o  123.900   0.6015  124.900   0.8569  122.900   0.8445 2.037000 1.203000 
1 1 1   23    2   33 o   26.800   0.7533   26.380   1.0760   27.220   1.0550 -0.8388000 1.507000 
1 1 1   23    2   34 o   10.860   1.7770   9.9040   2.6510   11.820   2.3690 -1.918000 3.555000 
1 1 1   23    2   35 o   17.390   1.2850   19.530   1.4630   15.250   2.1120 4.274000 2.569000 
1 1 1   23    2   36 o   34.010   0.6335   34.300   0.8794   33.710   0.9122 0.5875000 1.267000 
1 1 1   23    2   37 o   16.260   1.2690   15.710   1.8160   16.810   1.7720 -1.099000 2.537000 
1 1 1   23    2   38 o   73.220   0.4726   73.100   0.6692   73.340   0.6675 -0.2383000 0.9452000 
1 1 1   23    2   39 o   47.520   0.5215   48.290   0.7381   46.750   0.7370 1.541000 1.043000 
1 1 1   23    2   40 o   20.690   0.9657   22.000   1.3420   19.380   1.3890 2.619000 1.931000 
1 1 1   23    2   41 o   27.450   0.7497   28.470   1.0820   26.430   1.0380 2.038000 1.499000 
1 1 1   23    2   42 o   21.880   0.9309   22.800   1.3170   20.960   1.3160 1.841000 1.862000 
1 1 1   23    2   43 f   49.280   0.5201   49.500   0.7327   49.070   0.7382 0.4314000 1.040000 
1 1 1   23    2   44 o   20.260   1.2440   21.110   1.6810   19.410   1.8340 1.701000 2.488000 
1 1 1   23    2   45 o   21.370   0.9974   22.310   1.3440   20.430   1.4740 1.876000 1.995000 
1 1 1   23    2   46 o   5.4280   1.7380   5.5100   2.4760   5.3460   2.4400 0.1643000 3.476000 
1 1 1   23    2   47 o   15.490   1.3560   16.110   1.8130   14.860   2.0180 1.251000 2.713000 
1 1 1   23    2   48 o   14.130   1.4120   11.590   2.2410   16.670   1.7190 -5.076000 2.824000 
1 1 1   23    2   49 o   25.260   0.7398   24.730   1.0290   25.800   1.0630 -1.072000 1.480000 
1 1 1   23    2   50 o   9.7800   1.7760   7.2910   2.7250   12.270   2.2800 -4.978000 3.553000 
1 1 1   23    2   51 o   23.290   1.0540   21.130   1.6460   25.450   1.3160 -4.328000 2.107000 
1 1 1   23    2   52 o   24.820   0.9083   24.220   1.4690   25.420   1.0690 -1.198000 1.817000 
1 1 1   23    2   53 o   14.450   1.8390   13.460   3.1630   15.450   1.8780 -1.984000 3.679000 
1 1 1   23    2   54 o   8.8310   1.9530   7.3500   3.1000   10.310   2.3760 -2.962000 3.906000 
1 1 1   23    2   55 o   7.9570   1.8160   6.8820   2.7340   9.0320   2.3910 -2.150000 3.632000 
1 1 1   23    2   56 o   6.4080   1.7010   5.2030   2.2830   7.6120   2.5230 -2.409000 3.403000 
1 1 1   23    2   57 o   10.600   1.5270   9.1350   2.3800   12.070   1.9140 -2.935000 3.054000 
1 1 1   23    2   58 f   6.4550   1.7120   7.0640   2.4220   5.8470   2.4190 1.217000 3.424000 
1 1 1   23    2   59 o   6.0250   1.6970   4.0190   1.8760   8.0300   2.8280 -4.011000 3.394000 
1 1 1   23    2   60 o   18.550   1.7060   19.520   1.9160   17.580   2.8230 1.937000 3.412000 
1 1 1   23    3    0 o  134.100   0.9012  134.100   0.9012  134.100   0.9012 0.000000 0.000000 
1 1 1   23    3    1 o   94.540   0.4937   95.470   0.7022   93.610   0.6941 1.862000 0.9874000 
1 1 1   23    3    2 f  103.600   0.5221  104.400   0.7411  102.700   0.7356 1.712000 1.044000 
1 1 1   23    3    3 o   38.740   0.4975   39.320   0.6996   38.170   0.7076 1.147000 0.9951000 
1 1 1   23    3    4 o  100.800   0.5112  101.300   0.7277  100.300   0.7183 0.9403000 1.022000 
1 1 1   23    3    5 o   96.060   0.4971   96.530   0.7054   95.590   0.7005 0.9394000 0.9941000 
1 1 1   23    3    6 o  137.900   0.6508  138.300   0.9228  137.500   0.9181 0.8178000 1.302000 
1 1 1   23    3    7 o  125.800   0.6031  125.900   0.8539  125.700   0.8520 0.1765000 1.206000 
1 1 1   23    3    8 o   33.220   0.5679   32.950   0.8193   33.500   0.7866 -0.5472000 1.136000 
1 1 1   23    3    9 o  140.000   0.6616  140.300   0.9383  139.700   0.9330 0.5820000 1.323000 
1 1 1   23    3   10 o   83.540   0.4703   83.930   0.6686   83.140   0.6616 0.7862000 0.9406000 
1 1 1   23    3   11 o   88.360   0.4793   88.620   0.6784   88.090   0.6773 0.5267000 0.9586000 
1 1 1   23    3   12 o   61.580   0.4349   61.720   0.6090   61.450   0.6209 0.2668000 0.8697000 
1 1 1   23    3   13 o   30.710   0.6241   30.630   0.9072   30.790   0.8574 -0.1631000 1.248000 
1 1 1   23    3   14 o  147.400   0.6911  145.900   0.9670  149.000   0.9875 -3.126000 1.382000 
1 1 1   23    3   15 o   62.880   0.4514   63.090   0.6450   62.680   0.6316 0.4039000 0.9028000 
1 1 1   23    3   16 o   50.460   0.4793   49.920   0.6820   51.000   0.6735 -1.074000 0.9585000 
1 1 1   23    3   17 o  168.700   0.7783  168.600   1.1000  168.900   1.1010 -0.2958000 1.557000 
1 1 1   23    3   18 o   50.740   0.5182   51.320   0.6844   50.160   0.7783 1.155000 1.036000 
1 1 1   23    3   19 o  105.800   0.5331  105.900   0.7534  105.600   0.7546 0.2248000 1.066000 
1 1 1   23    3   20 o   72.580   0.4488   73.480   0.6338   71.670   0.6356 1.813000 0.8976000 
1 1 1   23    3   21 f   99.910   0.5081  100.500   0.7225   99.350   0.7146 1.127000 1.016000 
1 1 1   23    3   22 o   42.950   0.4900   42.810   0.6963   43.090   0.6898 -0.2811000 0.9801000 
1 1 1   23    3   23 o   25.360   0.7522   25.070   1.0870   25.650   1.0410 -0.5826000 1.504000 
1 1 1   23    3   24 o   57.400   0.4454   56.960   0.6260   57.850   0.6336 -0.8870000 0.8907000 
1 1 1   23    3   25 o   53.330   0.4582   53.090   0.6432   53.560   0.6527 -0.4694000 0.9164000 
1 1 1   23    3   26 o   82.040   0.4620   81.590   0.6486   82.480   0.6581 -0.8906000 0.9240000 
1 1 1   23    3   27 o   58.230   0.4520   58.740   0.6445   57.720   0.6339 1.011000 0.9040000 
1 1 1   23    3   28 o   57.750   0.4492   57.800   0.6368   57.700   0.6339 0.1080000 0.8985000 
1 1 1   23    3   29 o   35.690   0.5821   35.430   0.8171   35.950   0.8294 -0.5241000 1.164000 
1 1 1   23    3   30 o   67.730   0.4537   67.730   0.6423   67.730   0.6410 0.4715000E-02 0.9074000 
1 1 1   23    3   31 o   55.280   0.4625   54.940   0.6537   55.610   0.6544 -0.6697000 0.9250000 
1 1 1   23    3   32 o   74.820   0.4609   74.840   0.6543   74.800   0.6494 0.4250000E-01 0.9219000 
1 1 1   23    3   33 o   36.010   0.5960   35.950   0.8419   36.080   0.8437 -0.1333000 1.192000 
1 1 1   23    3   34 o   56.280   0.4670   56.170   0.6539   56.400   0.6670 -0.2299000 0.9341000 
1 1 1   23    3   35 o   25.200   0.9416   28.750   1.1210   21.640   1.5130 7.113000 1.883000 
1 1 1   23    3   36 o   42.770   0.5410   42.090   0.7744   43.450   0.7556 -1.362000 1.082000 
1 1 1   23    3   37 o   16.540   1.3590   17.750   1.6100   15.330   2.1900 2.418000 2.718000 
1 1 1   23    3   38 o   72.270   0.4720   71.280   0.6719   73.260   0.6631 -1.986000 0.9440000 
1 1 1   23    3   39 o   33.190   0.6392   33.420   0.9385   32.950   0.8682 0.4761000 1.278000 
1 1 1   23    3   40 o   15.940   1.3300   16.340   1.8240   15.540   1.9350 0.8005000 2.659000 
1 1 1   23    3   41 o   29.590   0.7440   28.940   1.0590   30.240   1.0450 -1.303000 1.488000 
1 1 1   23    3   42 o   44.950   0.5512   45.060   0.7609   44.840   0.7978 0.2218000 1.102000 
1 1 1   23    3   43 o   28.500   0.7719   29.330   1.0630   27.680   1.1200 1.645000 1.544000 
1 1 1   23    3   44 o   31.510   0.7285   33.310   0.9836   29.720   1.0750 3.591000 1.457000 
1 1 1   23    3   45 f   21.180   1.0240   19.740   1.5320   22.610   1.3610 -2.868000 2.049000 
1 1 1   23    3   46 o   8.7470   1.9990   9.9660   2.8160   7.5270   2.8370 2.439000 3.997000 
1 1 1   23    3   47 o   8.5120   1.6340   12.350   2.3830   4.6770   2.2350 7.671000 3.267000 
1 1 1   23    3   48 o   13.180   1.5470   12.130   2.2760   14.220   2.0960 -2.089000 3.094000 
1 1 1   23    3   49 o   23.820   0.8759   23.140   1.3350   24.510   1.1340 -1.365000 1.752000 
1 1 1   23    3   50 o   6.3390   1.8300   5.5200   2.5010   7.1570   2.6720 -1.637000 3.659000 
1 1 1   23    3   51 o   22.590   0.8881   23.230   1.2780   21.960   1.2330 1.275000 1.776000 
1 1 1   23    3   52 o   28.020   0.9637   26.900   1.6750   29.140   0.9531 -2.247000 1.927000 
1 1 1   23    3   53 o   13.690   1.8140   13.660   2.6120   13.730   2.5170 -0.7333000E-01 3.628000 
1 1 1   23    3   54 o   8.7130   1.8880   7.0100   2.9180   10.420   2.3950 -3.407000 3.775000 
1 1 1   23    3   55 o   6.5750   1.7490   5.9900   2.4650   7.1600   2.4830 -1.170000 3.499000 
1 1 1   23    3   56 o   12.150   1.4570   9.2850   2.5040   15.010   1.4900 -5.729000 2.913000 
1 1 1   23    3   57 o   4.1800   1.3940   3.8720   1.8660   4.4880   2.0720 -0.6153000 2.788000 
1 1 1   23    3   58 o   14.870   0.9981   15.250   1.3670   14.500   1.4550 0.7461000 1.996000 
1 1 1   23    3   59 o   4.9490   1.5210   3.9520   1.8490   5.9470   2.4150 -1.995000 3.041000 
1 1 1   23    3   60 o   23.050   1.6200   23.050   1.6200  ?   ?       ?      ? 
1 1 1   23    4    0 o  281.100   1.7900  281.100   1.7900  281.100   1.7900 0.000000 0.000000 
1 1 1   23    4    1 o  171.900   0.7931  172.100   1.1240  171.800   1.1200 0.3284000 1.586000 
1 1 1   23    4    2 o   96.130   0.4974   96.500   0.7033   95.760   0.7035 0.7447000 0.9948000 
1 1 1   23    4    3 o  103.600   0.5222  103.100   0.7338  104.100   0.7431 -1.060000 1.044000 
1 1 1   23    4    4 o  154.800   0.7203  154.700   1.0190  155.000   1.0180 -0.2220000 1.441000 
1 1 1   23    4    5 o  153.700   0.7154  154.100   1.0150  153.300   1.0090 0.8343000 1.431000 
1 1 1   23    4    6 f  152.300   0.7104  152.400   1.0050  152.300   1.0040 0.6306000E-01 1.421000 
1 1 1   23    4    7 o   62.800   0.4379   61.970   0.6219   63.630   0.6166 -1.665000 0.8758000 
1 1 1   23    4    8 o  108.600   0.5414  108.300   0.7656  108.900   0.7657 -0.6344000 1.083000 
1 1 1   23    4    9 o   49.000   0.4679   49.410   0.6703   48.590   0.6532 0.8201000 0.9359000 
1 1 1   23    4   10 o   59.700   0.4797   58.850   0.6294   60.550   0.7240 -1.696000 0.9593000 
1 1 1   23    4   11 o   65.330   0.4867   66.930   0.7425   63.720   0.6293 3.211000 0.9733000 
1 1 1   23    4   12 o  122.000   0.5903  121.600   0.8331  122.300   0.8365 -0.6568000 1.181000 
1 1 1   23    4   13 o  101.700   0.5194  102.500   0.7361  101.000   0.7330 1.484000 1.039000 
1 1 1   23    4   14 o  128.000   0.6143  127.900   0.8678  128.100   0.8698 -0.1143000 1.229000 
1 1 1   23    4   15 o   73.730   0.4564   72.880   0.6464   74.580   0.6445 -1.698000 0.9128000 
1 1 1   23    4   16 o   97.230   0.5066   96.700   0.7130   97.750   0.7200 -1.046000 1.013000 
1 1 1   23    4   17 o  149.400   0.6985  149.700   0.9897  149.100   0.9860 0.5818000 1.397000 
1 1 1   23    4   18 o  120.200   0.5851  119.400   0.8208  121.000   0.8340 -1.590000 1.170000 
1 1 1   23    4   19 o   97.190   0.5452   97.370   0.7113   97.000   0.8265 0.3678000 1.090000 
1 1 1   23    4   20 o   7.9270   2.9210   7.9270   2.9210  ?   ?       ?      ? 
1 1 1   23    4   21 o   59.750   0.4428   59.480   0.6155   60.010   0.6369 -0.5213000 0.8857000 
1 1 1   23    4   22 o   48.060   0.4661   48.380   0.6477   47.750   0.6704 0.6353000 0.9322000 
1 1 1   23    4   23 o   40.020   0.5199   40.000   0.7337   40.030   0.7369 -0.3328000E-01 1.040000 
1 1 1   23    4   24 o   66.720   0.4378   66.480   0.6187   66.970   0.6197 -0.4882000 0.8757000 
1 1 1   23    4   25 o   84.600   0.4684   84.870   0.6644   84.330   0.6605 0.5392000 0.9369000 
1 1 1   23    4   26 o   79.260   0.4578   80.160   0.6500   78.360   0.6449 1.802000 0.9156000 
1 1 1   23    4   27 o   98.620   0.5087   99.050   0.7234   98.180   0.7154 0.8720000 1.017000 
1 1 1   23    4   28 o   62.300   0.4390   61.540   0.6219   63.060   0.6196 -1.516000 0.8779000 
1 1 1   23    4   29 o   14.450   1.3930   15.150   1.8670   13.760   2.0690 1.384000 2.787000 
1 1 1   23    4   30 o   89.860   0.4883   90.370   0.6960   89.360   0.6851 1.009000 0.9766000 
1 1 1   23    4   31 o   59.750   0.4575   59.650   0.6473   59.840   0.6467 -0.1928000 0.9151000 
1 1 1   23    4   32 o   43.160   0.5237   43.720   0.7441   42.610   0.7372 1.112000 1.047000 
1 1 1   23    4   33 o   19.020   1.1460   20.350   1.4160   17.690   1.8030 2.657000 2.292000 
1 1 1   23    4   34 o   66.420   0.4627   66.790   0.6501   66.040   0.6586 0.7522000 0.9254000 
1 1 1   23    4   35 o   32.140   0.6682   32.120   0.9165   32.170   0.9726 -0.4794000E-01 1.336000 
1 1 1   23    4   36 o   31.140   0.6508   31.690   0.9510   30.580   0.8887 1.111000 1.302000 
1 1 1   23    4   37 o   49.290   0.4779   48.220   0.7177   50.350   0.6314 -2.134000 0.9559000 
1 1 1   23    4   38 o   27.640   0.7825   27.790   1.0840   27.490   1.1280 0.3026000 1.565000 
1 1 1   23    4   39 o   11.800   1.8020   11.540   2.5420   12.070   2.5560 -0.5315000 3.605000 
1 1 1   23    4   40 o   55.520   0.4900   55.720   0.6936   55.320   0.6924 0.4006000 0.9801000 
1 1 1   23    4   41 f   48.760   0.5183   48.820   0.7262   48.710   0.7398 0.1031000 1.037000 
1 1 1   23    4   42 o   18.450   1.1770   19.120   1.5890   17.790   1.7370 1.320000 2.354000 
1 1 1   23    4   43 o   8.8800   1.7980   5.7720   2.5730   11.990   2.5120 -6.217000 3.595000 
1 1 1   23    4   44 o   58.410   0.4975   59.310   0.6962   57.500   0.7108 1.812000 0.9949000 
1 1 1   23    4   45 o   17.980   1.1940   18.140   1.6650   17.820   1.7110 0.3216000 2.387000 
1 1 1   23    4   46 f   6.0290   1.8340   6.6480   2.7160   5.4100   2.4660 1.239000 3.669000 
1 1 1   23    4   47 o   19.030   1.2760   18.540   2.0490   19.520   1.5210 -0.9862000 2.552000 
1 1 1   23    4   48 o   12.440   1.9170   12.000   3.0510   12.890   2.3210 -0.8852000 3.833000 
1 1 1   23    4   49 o   10.340   2.0300   11.390   3.0360   9.2900   2.6960 2.104000 4.060000 
1 1 1   23    4   50 o   14.320   1.5490   15.530   2.2490   13.100   2.1320 2.427000 3.099000 
1 1 1   23    4   51 o   27.310   0.8107   26.540   1.1500   28.090   1.1430 -1.550000 1.621000 
1 1 1   23    4   52 o   24.040   0.8587   24.200   1.2780   23.880   1.1480 0.3272000 1.717000 
1 1 1   23    4   53 o   12.440   1.8310   9.0710   3.1190   15.810   1.9180 -6.739000 3.662000 
1 1 1   23    4   54 o   13.230   1.4280   12.430   2.2230   14.020   1.7930 -1.592000 2.856000 
1 1 1   23    4   55 o   8.0350   1.7700   8.7690   2.5220   7.3010   2.4840 1.468000 3.540000 
1 1 1   23    4   56 o   10.750   1.5500   6.9420   2.5390   14.550   1.7780 -7.607000 3.100000 
1 1 1   23    4   57 o   10.230   1.5500   9.8100   2.2700   10.650   2.1110 -0.8411000 3.100000 
1 1 1   23    4   58 o   12.120   1.2740   12.030   1.8010   12.210   1.8020 -0.1756000 2.548000 
1 1 1   23    4   59 o   8.8990   1.4870   7.1350   2.1980   10.660   2.0050 -3.529000 2.975000 
1 1 1   23    5    0 o  294.200   1.8720  294.200   1.8720  294.200   1.8720 0.000000 0.000000 
1 1 1   23    5    1 o  127.600   0.6122  127.400   0.8657  127.700   0.8658 -0.3624000 1.224000 
1 1 1   23    5    2 o   98.020   0.5055   98.190   0.7172   97.850   0.7125 0.3345000 1.011000 
1 1 1   23    5    3 o   56.090   0.4326   55.120   0.6088   57.070   0.6147 -1.946000 0.8652000 
1 1 1   23    5    4 o   92.530   0.4836   91.970   0.6791   93.090   0.6887 -1.117000 0.9672000 
1 1 1   23    5    5 o   83.340   0.4619   83.900   0.6571   82.780   0.6495 1.128000 0.9239000 
1 1 1   23    5    6 o   96.220   0.5000   97.080   0.7128   95.350   0.7014 1.729000 1.000000 
1 1 1   23    5    7 o   38.940   0.5271   39.660   0.7470   38.220   0.7438 1.433000 1.054000 
1 1 1   23    5    8 o  171.700   0.7921  171.900   1.1220  171.500   1.1190 0.3505000 1.584000 
1 1 1   23    5    9 o  134.100   0.6388  133.900   0.9019  134.300   0.9048 -0.3645000 1.278000 
1 1 1   23    5   10 o  101.600   0.5181  101.300   0.7294  102.000   0.7360 -0.6902000 1.036000 
1 1 1   23    5   11 o   89.240   0.4804   89.430   0.6788   89.050   0.6799 0.3845000 0.9608000 
1 1 1   23    5   12 o  121.900   0.5910  122.300   0.8387  121.500   0.8329 0.7773000 1.182000 
1 1 1   23    5   13 o   59.420   0.4506   59.370   0.6407   59.470   0.6339 -0.1004000 0.9013000 
1 1 1   23    5   14 o   74.420   0.4591   74.170   0.6489   74.660   0.6495 -0.4898000 0.9181000 
1 1 1   23    5   15 o   85.410   0.4790   86.290   0.6795   84.540   0.6752 1.751000 0.9579000 
1 1 1   23    5   16 o  109.300   0.5471  108.800   0.7707  109.800   0.7768 -0.9330000 1.094000 
1 1 1   23    5   17 o  117.800   0.5756  117.500   0.8126  118.000   0.8154 -0.4365000 1.151000 
1 1 1   23    5   18 f  116.700   0.5726  117.000   0.8090  116.400   0.8105 0.6215000 1.145000 
1 1 1   23    5   19 o   20.770   1.0990   21.020   1.5170   20.520   1.5900 0.4957000 2.198000 
1 1 1   23    5   20 o   84.770   0.5066   85.330   0.6714   84.220   0.7588 1.114000 1.013000 
1 1 1   23    5   21 o   69.340   0.4428   70.100   0.6255   68.580   0.6268 1.515000 0.8855000 
1 1 1   23    5   22 o   71.660   0.4436   71.280   0.6244   72.040   0.6303 -0.7688000 0.8872000 
1 1 1   23    5   23 o  108.900   0.5388  108.900   0.7625  108.900   0.7614 0.2975000E-03 1.078000 
1 1 1   23    5   24 o   84.090   0.4662   83.450   0.6596   84.730   0.6589 -1.277000 0.9323000 
1 1 1   23    5   25 o   87.750   0.4770   88.360   0.6837   87.150   0.6654 1.211000 0.9540000 
1 1 1   23    5   26 o  103.500   0.5210  104.200   0.7395  102.700   0.7340 1.541000 1.042000 
1 1 1   23    5   27 o  124.600   0.5983  124.400   0.8456  124.800   0.8467 -0.3964000 1.197000 
1 1 1   23    5   28 o   23.670   0.8257   23.490   1.2060   23.850   1.1280 -0.3635000 1.651000 
1 1 1   23    5   29 o   22.600   0.8718   23.010   1.2250   22.180   1.2400 0.8280000 1.744000 
1 1 1   23    5   30 o   97.420   0.6492   91.310   0.9727  103.500   0.8600 -12.21000 1.298000 
1 1 1   23    5   31 o   35.910   0.5814   36.710   0.7819   35.110   0.8607 1.600000 1.163000 
1 1 1   23    5   32 o   55.130   0.4698   55.230   0.6635   55.030   0.6653 0.1968000 0.9396000 
1 1 1   23    5   33 o   28.270   0.6987   27.990   1.0490   28.540   0.9229 -0.5503000 1.397000 
1 1 1   23    5   34 o   26.520   0.7559   27.100   1.0910   25.930   1.0460 1.168000 1.512000 
1 1 1   23    5   35 f   16.200   1.2430   16.730   1.6950   15.670   1.8200 1.056000 2.487000 
1 1 1   23    5   36 o   38.570   0.7019   36.790   1.0640   40.350   0.9154 -3.562000 1.404000 
1 1 1   23    5   37 o   43.240   0.5961   41.950   0.9020   44.520   0.7795 -2.569000 1.192000 
1 1 1   23    5   38 o   30.870   0.8323   26.210   1.3140   35.530   1.0220 -9.319000 1.665000 
1 1 1   23    5   39 o   51.520   0.5056   51.250   0.7261   51.800   0.7038 -0.5536000 1.011000 
1 1 1   23    5   40 o   13.690   1.5770   14.320   2.0910   13.060   2.3610 1.264000 3.154000 
1 1 1   23    5   41 o   60.730   0.4781   61.150   0.6725   60.300   0.6797 0.8535000 0.9562000 
1 1 1   23    5   42 o   25.700   0.8579   25.580   1.2190   25.820   1.2070 -0.2408000 1.716000 
1 1 1   23    5   43 o   31.630   0.7016   30.520   1.0100   32.750   0.9743 -2.228000 1.403000 
1 1 1   23    5   44 o   27.710   0.9399   27.740   1.4920   27.670   1.1430 0.7422000E-01 1.880000 
1 1 1   23    5   45 o   21.470   1.2180   22.140   1.8020   20.800   1.6390 1.346000 2.436000 
1 1 1   23    5   46 o   10.840   2.1220   11.240   3.2610   10.440   2.7180 0.7993000 4.245000 
1 1 1   23    5   47 o   17.340   1.4140   18.200   2.1950   16.480   1.7830 1.715000 2.828000 
1 1 1   23    5   48 o   37.030   0.6331   37.180   0.9352   36.890   0.8535 0.2918000 1.266000 
1 1 1   23    5   49 o   31.440   0.7734   30.480   1.2510   32.390   0.9090 -1.908000 1.547000 
1 1 1   23    5   50 o   7.2410   2.0380   7.2950   3.0160   7.1880   2.7420 0.1068000 4.076000 
1 1 1   23    5   51 o   13.540   1.7390   14.230   2.6920   12.840   2.2020 1.394000 3.478000 
1 1 1   23    5   52 o   16.630   1.1720   18.030   1.4800   15.220   1.8180 2.815000 2.345000 
1 1 1   23    5   53 o   9.5160   1.9630   10.100   2.6780   8.9350   2.8720 1.161000 3.927000 
1 1 1   23    5   54 o   23.010   0.7577   23.220   1.0500   22.790   1.0930 0.4237000 1.515000 
1 1 1   23    5   55 o   11.940   1.4090   13.020   1.8310   10.860   2.1410 2.153000 2.817000 
1 1 1   23    5   56 o   14.550   1.1330   14.290   1.6580   14.810   1.5460 -0.5211000 2.267000 
1 1 1   23    5   57 o   5.8970   1.7330   5.6490   2.3460   6.1440   2.5510 -0.4951000 3.466000 
1 1 1   23    5   58 o   15.500   0.9908   15.520   1.4010   15.480   1.4020 0.3911000E-01 1.982000 
1 1 1   23    5   59 o   11.110   1.4670   12.040   1.9770   10.170   2.1680 1.868000 2.935000 
1 1 1   23    6    0 o  191.800   1.2410  191.800   1.2410  191.800   1.2410 0.000000 0.000000 
1 1 1   23    6    1 o  125.900   0.6075  125.700   0.8578  126.100   0.8606 -0.3775000 1.215000 
1 1 1   23    6    2 o  216.100   0.9819  216.200   1.3900  215.900   1.3870 0.2980000 1.964000 
1 1 1   23    6    3 o   57.680   0.4429   57.630   0.6180   57.730   0.6347 -0.1021000 0.8858000 
1 1 1   23    6    4 o  101.000   0.5134  101.300   0.7278  100.700   0.7243 0.6732000 1.027000 
1 1 1   23    6    5 o   82.640   0.4601   83.290   0.6514   81.980   0.6499 1.311000 0.9202000 
1 1 1   23    6    6 o   87.630   0.4731   87.700   0.6684   87.560   0.6698 0.1392000 0.9463000 
1 1 1   23    6    7 f   91.930   0.4842   92.000   0.6839   91.870   0.6856 0.1334000 0.9683000 
1 1 1   23    6    8 o  197.700   0.9033  196.000   1.2660  199.400   1.2880 -3.305000 1.807000 
1 1 1   23    6    9 o   40.710   0.5180   40.360   0.7022   41.060   0.7616 -0.6983000 1.036000 
1 1 1   23    6   10 o   55.420   0.4560   55.230   0.6423   55.620   0.6474 -0.3987000 0.9120000 
1 1 1   23    6   11 o   39.990   0.5348   39.900   0.7558   40.090   0.7569 -0.1945000 1.070000 
1 1 1   23    6   12 o  118.200   0.5763  117.600   0.8131  118.800   0.8169 -1.156000 1.153000 
1 1 1   23    6   13 o   61.760   0.4469   61.820   0.6316   61.700   0.6324 0.1200000 0.8938000 
1 1 1   23    6   14 o   11.820   1.8780   10.890   2.9740   12.750   2.2940 -1.860000 3.756000 
1 1 1   23    6   15 o  140.000   0.6629  140.300   0.9383  139.700   0.9365 0.5826000 1.326000 
1 1 1   23    6   16 o   50.970   0.4868   50.640   0.6937   51.310   0.6832 -0.6685000 0.9736000 
1 1 1   23    6   17 o  143.000   0.7306  144.500   1.1130  141.600   0.9466 2.824000 1.461000 
1 1 1   23    6   18 o   50.070   0.4849   49.710   0.6749   50.430   0.6963 -0.7201000 0.9697000 
1 1 1   23    6   19 o  134.600   0.6911  133.800   1.0400  135.500   0.9108 -1.644000 1.382000 
1 1 1   23    6   20 o   68.200   0.4446   67.760   0.6280   68.630   0.6294 -0.8659000 0.8891000 
1 1 1   23    6   21 o   84.860   0.4684   84.910   0.6656   84.800   0.6592 0.1095000 0.9368000 
1 1 1   23    6   22 o   48.140   0.5059   48.990   0.6728   47.300   0.7556 1.696000 1.012000 
1 1 1   23    6   23 f   94.730   0.4954   95.120   0.7047   94.350   0.6965 0.7629000 0.9908000 
1 1 1   23    6   24 o   46.360   0.4813   46.010   0.6778   46.710   0.6834 -0.6982000 0.9626000 
1 1 1   23    6   25 o   92.870   0.4887   93.800   0.6952   91.930   0.6870 1.867000 0.9774000 
1 1 1   23    6   26 o   65.060   0.4407   65.080   0.6202   65.050   0.6263 0.2724000E-01 0.8814000 
1 1 1   23    6   27 o   69.120   0.4487   68.450   0.6330   69.790   0.6362 -1.343000 0.8974000 
1 1 1   23    6   28 o   45.270   0.4853   44.870   0.6850   45.670   0.6876 -0.7973000 0.9706000 
1 1 1   23    6   29 o   28.960   0.8079   29.080   1.0820   28.830   1.2000 0.2500000 1.616000 
1 1 1   23    6   30 o   32.610   0.6974   32.430   1.0460   32.800   0.9224 -0.3710000 1.395000 
1 1 1   23    6   31 o   74.010   0.4398   73.810   0.6535   74.200   0.5889 -0.3977000 0.8797000 
1 1 1   23    6   32 o   55.400   0.4446   55.340   0.6633   55.460   0.5922 -0.1209000 0.8893000 
1 1 1   23    6   33 o   56.780   0.4728   56.550   0.6704   57.000   0.6670 -0.4513000 0.9456000 
1 1 1   23    6   34 o   43.430   0.5647   42.880   0.7484   43.980   0.8460 -1.094000 1.129000 
1 1 1   23    6   35 o   50.250   0.4947   50.550   0.6873   49.950   0.7117 0.6029000 0.9894000 
1 1 1   23    6   36 o   56.880   0.4781   56.930   0.6728   56.820   0.6796 0.1091000 0.9563000 
1 1 1   23    6   37 o   45.340   0.5360   44.920   0.7507   45.770   0.7654 -0.8508000 1.072000 
1 1 1   23    6   38 o   21.510   1.0740   21.180   1.4290   21.840   1.6050 -0.6622000 2.149000 
1 1 1   23    6   39 o   6.2780   1.8550   5.1490   2.3670   7.4080   2.8570 -2.258000 3.710000 
1 1 1   23    6   40 o   39.040   0.5967   38.860   0.8442   39.220   0.8435 -0.3648000 1.193000 
1 1 1   23    6   41 o   11.070   2.1330   11.840   3.1900   10.310   2.8320 1.529000 4.266000 
1 1 1   23    6   42 o   52.260   0.5833   52.400   0.9075   52.120   0.7330 0.2821000 1.167000 
1 1 1   23    6   43 o   22.080   1.1440   22.830   1.7680   21.340   1.4530 1.486000 2.288000 
1 1 1   23    6   44 o   16.580   1.5990   15.960   2.6560   17.200   1.7800 -1.238000 3.197000 
1 1 1   23    6   45 o   27.730   0.9036   27.480   1.2590   27.970   1.2960 -0.4921000 1.807000 
1 1 1   23    6   46 o   7.4920   2.0690   8.1580   3.0840   6.8260   2.7570 1.332000 4.137000 
1 1 1   23    6   47 o   14.020   1.7730   11.910   2.8520   16.140   2.1070 -4.228000 3.546000 
1 1 1   23    6   48 o   49.600   0.5755   50.340   0.8862   48.850   0.7344 1.489000 1.151000 
1 1 1   23    6   49 o   37.540   0.6823   35.930   1.0990   39.150   0.8094 -3.219000 1.365000 
1 1 1   23    6   50 o   15.280   1.5980   14.270   2.6720   16.290   1.7530 -2.016000 3.196000 
1 1 1   23    6   51 o   20.500   1.1130   20.930   1.6480   20.070   1.4970 0.8570000 2.226000 
1 1 1   23    6   52 o   20.910   0.9503   22.040   1.2850   19.780   1.4000 2.256000 1.901000 
1 1 1   23    6   53 o   7.8600   1.9000   6.7580   2.7880   8.9620   2.5830 -2.204000 3.800000 
1 1 1   23    6   54 o   15.710   1.0900   15.660   1.5250   15.750   1.5580 -0.8745000E-01 2.180000 
1 1 1   23    6   55 o   15.570   1.0550   15.010   1.5080   16.130   1.4770 -1.122000 2.111000 
1 1 1   23    6   56 o   12.960   1.3370   15.400   1.4420   10.510   2.2530 4.891000 2.675000 
1 1 1   23    6   57 f   6.2120   1.7160   6.4660   2.4560   5.9580   2.3970 0.5077000 3.431000 
1 1 1   23    6   58 o   9.3650   1.6260   9.6310   2.2560   9.0990   2.3420 0.5320000 3.251000 
1 1 1   23    6   59 o   13.050   1.6390   14.580   2.6520   11.530   1.9250 3.047000 3.278000 
1 1 1   23    7    0 o   68.640   0.6221   68.640   0.6221   68.640   0.6221 0.000000 0.000000 
1 1 1   23    7    1 o  109.400   0.5475  109.800   0.7761  108.900   0.7726 0.8508000 1.095000 
1 1 1   23    7    2 o  244.200   1.1050  244.700   1.5650  243.800   1.5600 0.8654000 2.210000 
1 1 1   23    7    3 o  217.700   0.9887  216.700   1.3920  218.600   1.4040 -1.900000 1.977000 
1 1 1   23    7    4 o  204.700   0.9331  204.500   1.3180  204.800   1.3210 -0.3163000 1.866000 
1 1 1   23    7    5 o  148.900   0.6973  148.300   0.9823  149.400   0.9900 -1.111000 1.395000 
1 1 1   23    7    6 o  117.400   0.6195  117.700   0.8123  117.000   0.9356 0.6935000 1.239000 
1 1 1   23    7    7 o   78.790   0.4617   79.130   0.6524   78.450   0.6536 0.6823000 0.9235000 
1 1 1   23    7    8 o  177.000   0.8155  177.200   1.1530  176.900   1.1530 0.2864000 1.631000 
1 1 1   23    7    9 f  101.600   0.5245  102.000   0.7428  101.300   0.7408 0.7317000 1.049000 
1 1 1   23    7   10 o   88.140   0.4876   88.200   0.6865   88.080   0.6927 0.1232000 0.9752000 
1 1 1   23    7   11 o   17.090   1.1060   17.030   1.5360   17.150   1.5920 -0.1188000 2.212000 
1 1 1   23    7   12 o  108.900   0.5464  109.100   0.7776  108.700   0.7678 0.3956000 1.093000 
1 1 1   23    7   13 o   97.850   0.5116   97.630   0.7203   98.060   0.7267 -0.4289000 1.023000 
1 1 1   23    7   14 o   63.570   0.4691   63.660   0.6672   63.480   0.6595 0.1797000 0.9382000 
1 1 1   23    7   15 f  111.300   0.5567  111.500   0.7881  111.200   0.7866 0.3257000 1.113000 
1 1 1   23    7   16 o   14.050   1.5470   15.750   1.8840   12.350   2.4550 3.393000 3.094000 
1 1 1   23    7   17 o   99.370   0.5177   99.360   0.7323   99.380   0.7320 -0.2067000E-01 1.035000 
1 1 1   23    7   18 o   59.550   0.4641   59.120   0.6555   59.970   0.6571 -0.8498000 0.9282000 
1 1 1   23    7   19 o   33.000   0.6535   32.620   0.9091   33.380   0.9389 -0.7605000 1.307000 
1 1 1   23    7   20 o   25.910   0.7637   26.070   1.0850   25.750   1.0750 0.3162000 1.527000 
1 1 1   23    7   21 o   97.250   0.5006   97.510   0.7078   96.990   0.7081 0.5230000 1.001000 
1 1 1   23    7   22 f   27.110   0.7123   25.780   1.0280   28.430   0.9864 -2.649000 1.425000 
1 1 1   23    7   23 o   72.720   0.4443   72.930   0.6306   72.510   0.6262 0.4139000 0.8887000 
1 1 1   23    7   24 o   25.230   0.7838   25.310   1.0990   25.150   1.1180 0.1556000 1.568000 
1 1 1   23    7   25 o   90.760   0.4843   91.380   0.6883   90.150   0.6814 1.224000 0.9685000 
1 1 1   23    7   26 o   59.910   0.4452   59.650   0.6200   60.170   0.6390 -0.5207000 0.8903000 
1 1 1   23    7   27 o   59.170   0.4234   58.960   0.6267   59.380   0.5695 -0.4200000 0.8468000 
1 1 1   23    7   28 o   32.970   0.6320   34.450   0.8370   31.490   0.9472 2.963000 1.264000 
1 1 1   23    7   29 o   53.520   0.5041   52.230   0.7412   54.810   0.6833 -2.580000 1.008000 
1 1 1   23    7   30 o   18.740   1.0360   19.660   1.3780   17.820   1.5460 1.847000 2.071000 
1 1 1   23    7   31 o   67.770   0.4585   67.000   0.6414   68.540   0.6554 -1.547000 0.9171000 
1 1 1   23    7   32 o   13.370   1.5920   15.320   1.8880   11.430   2.5630 3.891000 3.183000 
1 1 1   23    7   33 o   67.000   0.4613   66.950   0.6457   67.050   0.6591 -0.1083000 0.9227000 
1 1 1   23    7   34 o   9.8930   2.1020   8.5680   2.9850   11.220   2.9610 -2.651000 4.204000 
1 1 1   23    7   35 f   68.570   0.4624   69.570   0.6587   67.570   0.6491 1.996000 0.9248000 
1 1 1   23    7   36 o   31.500   0.7277   31.360   0.9644   31.630   1.0900 -0.2705000 1.455000 
1 1 1   23    7   37 o   23.540   0.9228   26.290   1.1180   20.790   1.4680 5.496000 1.846000 
1 1 1   23    7   38 o   51.090   0.5635   50.910   0.8704   51.260   0.7160 -0.3560000 1.127000 
1 1 1   23    7   39 o   28.200   0.8954   28.640   1.3830   27.760   1.1380 0.8806000 1.791000 
1 1 1   23    7   40 o   23.520   1.0570   23.250   1.6710   23.790   1.2950 -0.5402000 2.114000 
1 1 1   23    7   41 o   19.390   1.3430   23.470   1.7130   15.310   2.0690 8.159000 2.686000 
1 1 1   23    7   42 o   47.310   0.5685   46.510   0.8495   48.100   0.7559 -1.587000 1.137000 
1 1 1   23    7   43 o   32.500   0.7702   33.390   1.1320   31.620   1.0440 1.767000 1.540000 
1 1 1   23    7   44 o   13.630   1.8410   14.040   2.7260   13.230   2.4760 0.8141000 3.682000 
1 1 1   23    7   45 o   13.000   1.8380   11.910   2.9490   14.100   2.1950 -2.187000 3.676000 
1 1 1   23    7   46 o   7.8290   2.1250   9.8220   3.3950   5.8370   2.5570 3.985000 4.250000 
1 1 1   23    7   47 o   16.860   1.6500   13.660   2.9510   20.060   1.4780 -6.409000 3.300000 
1 1 1   23    7   48 o   25.420   0.9690   25.830   1.4920   25.010   1.2360 0.8178000 1.938000 
1 1 1   23    7   49 o   25.740   0.9254   25.850   1.4560   25.620   1.1430 0.2266000 1.851000 
1 1 1   23    7   50 o   8.0950   2.0800   7.7770   3.0130   8.4120   2.8690 -0.6354000 4.161000 
1 1 1   23    7   51 o   25.340   0.8951   26.940   1.3340   23.740   1.1940 3.200000 1.790000 
1 1 1   23    7   52 o   28.050   0.7666   27.500   1.1800   28.600   0.9789 -1.104000 1.533000 
1 1 1   23    7   53 o   8.3940   2.0210   9.6190   2.7670   7.1700   2.9460 2.450000 4.041000 
1 1 1   23    7   54 o   16.490   1.1010   15.730   1.6870   17.240   1.4170 -1.505000 2.203000 
1 1 1   23    7   55 f   10.650   1.6560   12.540   2.1810   8.7670   2.4920 3.773000 3.312000 
1 1 1   23    7   56 o   4.6430   1.5130   4.5040   2.0910   4.7820   2.1870 -0.2780000 3.026000 
1 1 1   23    7   57 o   13.280   1.1900   14.210   1.4490   12.350   1.8890 1.858000 2.381000 
1 1 1   23    7   58 o   6.0320   1.6620   5.7680   2.3670   6.2970   2.3350 -0.5292000 3.325000 
1 1 1   23    7   59 o   11.770   1.7320   14.160   2.7210   9.3840   2.1450 4.773000 3.465000 
1 1 1   23    8    0 o   73.590   0.6408   73.590   0.6408   73.590   0.6408 0.000000 0.000000 
1 1 1   23    8    1 o   74.510   0.5016   73.440   0.7587   75.570   0.6563 -2.129000 1.003000 
1 1 1   23    8    2 o  231.600   1.0510  232.900   1.4940  230.300   1.4770 2.613000 2.101000 
1 1 1   23    8    3 o  128.000   0.6168  127.600   0.8699  128.300   0.8746 -0.6969000 1.234000 
1 1 1   23    8    4 o  118.600   0.5827  118.700   0.8262  118.500   0.8218 0.2952000 1.165000 
1 1 1   23    8    5 o  173.300   0.7999  174.400   1.1380  172.100   1.1240 2.304000 1.600000 
1 1 1   23    8    6 o   87.080   0.4817   86.870   0.6810   87.300   0.6814 -0.4264000 0.9633000 
1 1 1   23    8    7 o  128.100   0.6160  127.700   0.8689  128.400   0.8735 -0.6862000 1.232000 
1 1 1   23    8    8 o  150.000   0.7048  150.500   1.0010  149.400   0.9926 1.050000 1.410000 
1 1 1   23    8    9 o   81.200   0.4730   81.540   0.6745   80.870   0.6634 0.6661000 0.9461000 
1 1 1   23    8   10 o  149.800   0.7038  149.600   0.9944  150.100   0.9962 -0.4787000 1.408000 
1 1 1   23    8   11 o  127.800   0.6174  129.400   0.8835  126.100   0.8626 3.262000 1.235000 
1 1 1   23    8   12 o  120.100   0.5869  120.100   0.8309  120.000   0.8290 0.1386000 1.174000 
1 1 1   23    8   13 o   21.020   0.9743   19.950   1.4190   22.090   1.3350 -2.144000 1.949000 
1 1 1   23    8   14 o   95.410   0.5074   95.660   0.7196   95.160   0.7157 0.5021000 1.015000 
1 1 1   23    8   15 o   22.400   1.0220   22.520   1.5280   22.280   1.3590 0.2340000 2.045000 
1 1 1   23    8   16 o   71.050   0.8951  ?   ?    71.050   0.8951      ?      ? 
1 1 1   23    8   17 o   41.480   0.5587   41.380   0.7925   41.590   0.7878 -0.2142000 1.117000 
1 1 1   23    8   18 o   83.920   0.5196   84.130   0.6815   83.710   0.7846 0.4158000 1.039000 
1 1 1   23    8   19 o  120.300   0.6317  120.600   0.8286  120.000   0.9537 0.6171000 1.263000 
1 1 1   23    8   20 o   78.990   0.4595   78.910   0.6457   79.080   0.6540 -0.1698000 0.9190000 
1 1 1   23    8   21 o   84.950   0.5114   86.020   0.7758   83.880   0.6664 2.138000 1.023000 
1 1 1   23    8   22 o   38.880   0.5482   39.570   0.7499   38.180   0.7998 1.389000 1.096000 
1 1 1   23    8   23 o   51.250   0.4690   51.240   0.6683   51.250   0.6584 -0.1073000E-01 0.9381000 
1 1 1   23    8   24 o   67.130   0.4233   66.990   0.6306   67.270   0.5648 -0.2819000 0.8465000 
1 1 1   23    8   25 o   52.940   0.4321   52.760   0.6314   53.120   0.5900 -0.3552000 0.8642000 
1 1 1   23    8   26 o   34.460   0.5886   33.540   0.8333   35.380   0.8314 -1.837000 1.177000 
1 1 1   23    8   27 f   40.820   0.5256   40.060   0.7367   41.580   0.7500 -1.516000 1.051000 
1 1 1   23    8   28 o   35.790   0.6206   35.350   0.8252   36.230   0.9273 -0.8726000 1.241000 
1 1 1   23    8   29 o   48.020   0.5660   47.780   0.7489   48.250   0.8490 -0.4634000 1.132000 
1 1 1   23    8   30 o   14.380   1.3890   14.220   1.9250   14.540   2.0020 -0.3227000 2.778000 
1 1 1   23    8   31 o   71.050   0.4590   70.560   0.6510   71.530   0.6472 -0.9704000 0.9180000 
1 1 1   23    8   32 o   54.850   0.4784   55.070   0.6685   54.630   0.6846 0.4400000 0.9568000 
1 1 1   23    8   33 o   66.080   0.4962   66.670   0.7435   65.490   0.6573 1.187000 0.9924000 
1 1 1   23    8   34 o   29.910   0.8201   30.710   1.0430   29.120   1.2660 1.596000 1.640000 
1 1 1   23    8   35 o   62.410   0.5172   62.700   0.8014   62.110   0.6540 0.5870000 1.034000 
1 1 1   23    8   36 o   18.000   1.3540   18.190   2.1450   17.820   1.6530 0.3727000 2.708000 
1 1 1   23    8   37 o   73.010   0.6414   73.460   1.0120   72.570   0.7890 0.8962000 1.283000 
1 1 1   23    8   38 o   28.790   0.9021   28.740   1.4190   28.830   1.1140 -0.8757000E-01 1.804000 
1 1 1   23    8   39 o   35.290   0.6898   35.190   1.0140   35.380   0.9354 -0.1942000 1.380000 
1 1 1   23    8   40 o   20.960   1.1320   20.420   1.7530   21.500   1.4320 -1.073000 2.263000 
1 1 1   23    8   41 o   36.260   0.7025   36.650   1.0350   35.870   0.9498 0.7770000 1.405000 
1 1 1   23    8   42 o   37.620   0.6915   37.140   1.0330   38.100   0.9199 -0.9580000 1.383000 
1 1 1   23    8   43 o   36.770   0.6990   37.670   1.0260   35.870   0.9500 1.799000 1.398000 
1 1 1   23    8   44 o   11.270   2.0770   12.570   2.9660   9.9570   2.9070 2.617000 4.153000 
1 1 1   23    8   45 o   22.610   1.2170   19.960   1.9700   25.270   1.4300 -5.312000 2.434000 
1 1 1   23    8   46 o   36.390   0.7560   35.490   1.2300   37.280   0.8789 -1.790000 1.512000 
1 1 1   23    8   47 o   24.070   1.3760   26.360   1.8430   21.780   2.0440 4.587000 2.752000 
1 1 1   23    8   48 o   43.360   0.5613   42.920   0.7989   43.810   0.7888 -0.8874000 1.123000 
1 1 1   23    8   49 o   36.490   0.6203   35.810   0.9027   37.180   0.8509 -1.371000 1.241000 
1 1 1   23    8   50 o   22.080   1.1200   22.610   1.5570   21.540   1.6090 1.074000 2.239000 
1 1 1   23    8   51 o   14.680   1.5270   15.540   2.2220   13.820   2.0960 1.719000 3.055000 
1 1 1   23    8   52 o   13.640   1.5470   13.510   2.3150   13.770   2.0510 -0.2580000 3.093000 
1 1 1   23    8   53 o   7.1100   1.9890   8.1330   2.9670   6.0860   2.6480 2.048000 3.977000 
1 1 1   23    8   54 o   19.610   0.9369   20.230   1.3360   18.980   1.3140 1.248000 1.874000 
1 1 1   23    8   55 f   4.4240   1.4760   5.3500   2.3860   3.4970   1.7400 1.853000 2.953000 
1 1 1   23    8   56 o   9.8570   1.6640   7.2140   2.6860   12.500   1.9650 -5.285000 3.328000 
1 1 1   23    8   57 o   7.9890   1.6920   7.3620   2.4030   8.6160   2.3830 -1.254000 3.384000 
1 1 1   23    8   58 o   13.640   1.1580   10.960   1.9240   16.310   1.2880 -5.351000 2.316000 
1 1 1   23    8   59 f   6.8720   1.7910   7.0670   2.7070   6.6780   2.3470 0.3889000 3.583000 
1 1 1   23    9    0 o   82.580   0.6800   82.580   0.6800   82.580   0.6800 0.000000 0.000000 
1 1 1   23    9    1 o  163.300   0.7606  163.700   1.0780  163.000   1.0730 0.7533000 1.521000 
1 1 1   23    9    2 o  227.700   1.0340  227.800   1.4640  227.500   1.4610 0.2614000 2.069000 
1 1 1   23    9    3 o  132.700   0.6373  133.400   0.9075  132.000   0.8950 1.432000 1.275000 
1 1 1   23    9    4 o   72.560   0.4661   71.720   0.6554   73.400   0.6630 -1.680000 0.9323000 
1 1 1   23    9    5 o  254.600   1.1510  254.300   1.6260  254.800   1.6290 -0.4448000 2.302000 
1 1 1   23    9    6 o  103.000   0.5307  103.700   0.7527  102.400   0.7484 1.335000 1.061000 
1 1 1   23    9    7 o  161.500   0.7520  162.100   1.0670  161.000   1.0600 1.109000 1.504000 
1 1 1   23    9    8 o   72.690   0.4632   73.280   0.6543   72.110   0.6558 1.170000 0.9264000 
1 1 1   23    9    9 o   56.490   0.4683   56.510   0.6644   56.470   0.6602 0.3442000E-01 0.9366000 
1 1 1   23    9   10 o  138.800   0.6618  138.600   0.9361  139.000   0.9358 -0.3747000 1.324000 
1 1 1   23    9   11 o  119.400   0.5890  120.000   0.8374  118.800   0.8285 1.166000 1.178000 
1 1 1   23    9   12 o  134.000   0.6424  133.800   0.9081  134.200   0.9089 -0.4420000 1.285000 
1 1 1   23    9   13 o   91.320   0.4987   91.190   0.7014   91.450   0.7093 -0.2626000 0.9975000 
1 1 1   23    9   14 o   75.000   0.4765   74.690   0.6745   75.310   0.6732 -0.6165000 0.9529000 
1 1 1   23    9   15 o   92.690   0.5809   93.010   0.8155   92.380   0.8276 0.6294000 1.162000 
1 1 1   23    9   16 o  134.900   0.6458  135.100   0.9146  134.700   0.9120 0.3289000 1.292000 
1 1 1   23    9   17 o  171.700   0.7944  171.000   1.1190  172.400   1.1280 -1.333000 1.589000 
1 1 1   23    9   18 o   72.060   0.4739   72.360   0.6703   71.750   0.6700 0.6091000 0.9477000 
1 1 1   23    9   19 o   77.370   0.4640   78.090   0.6575   76.650   0.6548 1.446000 0.9280000 
1 1 1   23    9   20 o   42.220   0.4971   42.370   0.7335   42.070   0.6710 0.2989000 0.9942000 
1 1 1   23    9   21 o   23.140   0.8050   24.090   1.1390   22.190   1.1380 1.906000 1.610000 
1 1 1   23    9   22 f   97.450   0.5051   99.250   0.7201   95.640   0.7086 3.614000 1.010000 
1 1 1   23    9   23 o   46.840   0.4910   47.840   0.6708   45.850   0.7173 1.990000 0.9820000 
1 1 1   23    9   24 o   58.040   0.4517   58.580   0.6219   57.500   0.6551 1.082000 0.9033000 
1 1 1   23    9   25 o   72.330   0.4503   72.470   0.6299   72.190   0.6436 0.2786000 0.9006000 
1 1 1   23    9   26 o   34.710   0.5801   35.240   0.7910   34.180   0.8487 1.056000 1.160000 
1 1 1   23    9   27 o   78.260   0.4616   77.830   0.6522   78.700   0.6534 -0.8757000 0.9232000 
1 1 1   23    9   28 o   22.720   1.0490   20.440   1.5690   25.000   1.3940 -4.558000 2.098000 
1 1 1   23    9   29 o   7.5340   1.8450   9.9300   2.7520   5.1380   2.4570 4.792000 3.689000 
1 1 1   23    9   30 o   38.140   0.5620   38.240   0.7882   38.040   0.8014 0.2066000 1.124000 
1 1 1   23    9   31 o   95.110   0.5540   94.660   0.8380   95.560   0.7247 -0.8991000 1.108000 
1 1 1   23    9   32 o   42.250   0.6110   41.910   0.9491   42.590   0.7697 -0.6888000 1.222000 
1 1 1   23    9   33 o   76.680   0.5246   75.630   0.8031   77.730   0.6751 -2.106000 1.049000 
1 1 1   23    9   34 o   26.440   0.9111   26.390   1.4420   26.500   1.1140 -0.1160000 1.822000 
1 1 1   23    9   35 o   75.850   0.4809   75.350   0.6943   76.360   0.6655 -1.009000 0.9617000 
1 1 1   23    9   36 o   18.410   1.5950   24.370   1.6090   12.450   2.7540 11.92000 3.190000 
1 1 1   23    9   37 o   38.890   0.7390   38.700   1.0480   39.080   1.0420 -0.3844000 1.478000 
1 1 1   23    9   38 o   67.600   0.4934   66.360   0.7219   68.840   0.6728 -2.481000 0.9868000 
1 1 1   23    9   39 o   69.180   0.5030   69.200   0.7383   69.170   0.6832 0.3541000E-01 1.006000 
1 1 1   23    9   40 o   28.140   0.8778   28.730   1.3200   27.560   1.1570 1.168000 1.756000 
1 1 1   23    9   41 o   86.070   0.5216   85.350   0.7556   86.790   0.7193 -1.445000 1.043000 
1 1 1   23    9   42 o   80.570   0.5105   79.450   0.7368   81.690   0.7069 -2.237000 1.021000 
1 1 1   23    9   43 o   30.000   1.1450   29.160   1.6950   30.840   1.5400 -1.674000 2.290000 
1 1 1   23    9   44 o   35.610   0.7740   34.880   1.2170   36.350   0.9565 -1.472000 1.548000 
1 1 1   23    9   45 o   22.790   1.1410   22.750   1.8230   22.820   1.3740 -0.6898000E-01 2.282000 
1 1 1   23    9   46 o   34.270   0.6766   34.190   0.9768   34.350   0.9364 -0.1586000 1.353000 
1 1 1   23    9   47 o   39.190   0.6582   39.460   0.9973   38.920   0.8593 0.5410000 1.316000 
1 1 1   23    9   48 o   29.920   0.7415   28.640   1.0990   31.200   0.9958 -2.566000 1.483000 
1 1 1   23    9   49 o   15.150   1.4130   15.650   1.9510   14.650   2.0450 1.009000 2.826000 
1 1 1   23    9   50 o   35.650   0.7112   35.920   0.9357   35.390   1.0710 0.5303000 1.422000 
1 1 1   23    9   51 o   13.430   1.6330   11.850   2.5880   15.010   1.9930 -3.152000 3.267000 
1 1 1   23    9   52 o   12.030   1.6570   12.190   2.3200   11.870   2.3660 0.3187000 3.314000 
1 1 1   23    9   53 o   7.8600   1.9540   8.7150   2.8260   7.0060   2.7000 1.709000 3.909000 
1 1 1   23    9   54 o   8.2140   1.9210   8.4550   2.7720   7.9720   2.6600 0.4827000 3.842000 
1 1 1   23    9   55 o   9.7290   1.7050   8.3250   2.7330   11.130   2.0400 -2.807000 3.410000 
1 1 1   23    9   56 o   6.2130   1.7630   5.2290   2.3360   7.1970   2.6410 -1.968000 3.526000 
1 1 1   23    9   57 o   9.5040   1.6510   8.6770   2.5260   10.330   2.1280 -1.655000 3.302000 
1 1 1   23    9   58 o   5.1800   1.5870   4.8730   2.1390   5.4870   2.3450 -0.6137000 3.173000 
1 1 1   23    9   59 o   5.3540   1.6550   4.9310   2.2970   5.7770   2.3830 -0.8454000 3.310000 
1 1 1   23   10    0 o  180.200   1.1760  180.200   1.1760  180.200   1.1760 0.000000 0.000000 
1 1 1   23   10    1 f  122.100   0.5981  121.800   0.8448  122.500   0.8470 -0.6316000 1.196000 
1 1 1   23   10    2 o  124.300   0.6075  124.000   0.8564  124.700   0.8619 -0.7778000 1.215000 
1 1 1   23   10    3 o   83.350   0.4852   83.320   0.6910   83.380   0.6813 -0.5315000E-01 0.9704000 
1 1 1   23   10    4 o   48.470   0.5204   47.330   0.7485   49.610   0.7233 -2.280000 1.041000 
1 1 1   23   10    5 f  185.700   0.8554  186.200   1.2130  185.200   1.2060 1.017000 1.711000 
1 1 1   23   10    6 o  199.700   0.9144  200.300   1.2970  199.100   1.2900 1.206000 1.829000 
1 1 1   23   10    7 o  241.300   1.0940  241.200   1.5460  241.400   1.5470 -0.1498000 2.187000 
1 1 1   23   10    8 o   45.930   0.5373   46.050   0.7655   45.810   0.7542 0.2456000 1.075000 
1 1 1   23   10    9 o  124.000   0.6060  124.500   0.8597  123.400   0.8544 1.155000 1.212000 
1 1 1   23   10   10 o  165.600   0.7704  166.300   1.0940  164.900   1.0850 1.368000 1.541000 
1 1 1   23   10   11 o  105.300   0.5411  105.700   0.7662  104.900   0.7643 0.7586000 1.082000 
1 1 1   23   10   12 o  155.600   0.7285  154.000   1.0210  157.300   1.0390 -3.254000 1.457000 
1 1 1   23   10   13 o  142.400   0.6766  141.900   0.9524  143.000   0.9614 -1.083000 1.353000 
1 1 1   23   10   14 o  125.900   0.6619  126.500   0.8657  125.400   1.0020 1.058000 1.324000 
1 1 1   23   10   15 o   40.130   0.5886   40.550   0.8182   39.700   0.8463 0.8516000 1.177000 
1 1 1   23   10   16 o  164.700   0.7272  163.600   1.0780  165.900   0.9768 -2.283000 1.454000 
1 1 1   23   10   17 o  169.600   0.7459  169.700   1.1130  169.400   0.9934 0.3403000 1.492000 
1 1 1   23   10   18 o  173.700   0.8022  175.000   1.1420  172.500   1.1270 2.485000 1.604000 
1 1 1   23   10   19 o   59.530   0.4599   59.830   0.6415   59.230   0.6592 0.6004000 0.9198000 
1 1 1   23   10   20 o   83.720   0.5159   83.110   0.7853   84.330   0.6691 -1.221000 1.032000 
1 1 1   23   10   21 o   77.660   0.4572   78.370   0.6423   76.950   0.6509 1.421000 0.9145000 
1 1 1   23   10   22 o   49.510   0.4881   50.140   0.6630   48.890   0.7165 1.248000 0.9762000 
1 1 1   23   10   23 o   27.410   0.7458   26.880   1.0470   27.930   1.0620 -1.049000 1.492000 
1 1 1   23   10   24 o   26.360   0.7576   26.880   1.0240   25.840   1.1170 1.033000 1.515000 
1 1 1   23   10   25 o   30.020   0.6541   30.440   0.8935   29.610   0.9556 0.8333000 1.308000 
1 1 1   23   10   26 o   39.960   0.5995   41.120   0.9225   38.790   0.7658 2.327000 1.199000 
1 1 1   23   10   27 o   48.520   0.5456   48.240   0.8414   48.790   0.6948 -0.5407000 1.091000 
1 1 1   23   10   28 o   78.210   0.6150   77.160   0.9529   79.250   0.7777 -2.099000 1.230000 
1 1 1   23   10   29 o   55.320   0.5261   54.120   0.8111   56.530   0.6703 -2.410000 1.052000 
1 1 1   23   10   30 o   38.340   0.6658   38.010   1.0560   38.660   0.8116 -0.6549000 1.332000 
1 1 1   23   10   31 o   20.360   1.0530   21.690   1.4210   19.040   1.5550 2.655000 2.106000 
1 1 1   23   10   32 o   32.900   0.7134   32.340   1.0740   33.450   0.9393 -1.112000 1.427000 
1 1 1   23   10   33 o   72.120   0.5215   72.150   0.8056   72.100   0.6627 0.4097000E-01 1.043000 
1 1 1   23   10   34 o   51.530   0.5126   51.650   0.7357   51.420   0.7139 0.2276000 1.025000 
1 1 1   23   10   35 o   9.2930   2.1080   9.8840   3.0550   8.7010   2.9040 1.184000 4.215000 
1 1 1   23   10   36 o   23.470   1.0380   25.620   1.5160   21.320   1.4180 4.302000 2.076000 
1 1 1   23   10   37 o   50.380   0.5474   50.280   0.8073   50.490   0.7396 -0.2107000 1.095000 
1 1 1   23   10   38 o   34.250   0.7191   33.480   1.0780   35.010   0.9521 -1.532000 1.438000 
1 1 1   23   10   39 o   22.140   1.0900   21.530   1.6950   22.750   1.3720 -1.216000 2.181000 
1 1 1   23   10   40 o   53.020   0.5418   52.950   0.8011   53.090   0.7296 -0.1341000 1.084000 
1 1 1   23   10   41 o   55.910   0.5293   55.130   0.7743   56.690   0.7220 -1.552000 1.059000 
1 1 1   23   10   42 o   58.040   0.5709   58.310   0.8745   57.770   0.7340 0.5432000 1.142000 
1 1 1   23   10   43 o   7.4040   2.1430   7.8120   3.1930   6.9970   2.8610 0.8151000 4.287000 
1 1 1   23   10   44 o   10.990   2.3280   10.870   3.3520   11.110   3.2320 -0.2328000 4.656000 
1 1 1   23   10   45 f   56.340   0.5089   55.790   0.7288   56.890   0.7106 -1.098000 1.018000 
1 1 1   23   10   46 o   6.4440   1.9700   6.8440   2.9290   6.0430   2.6360 0.8007000 3.941000 
1 1 1   23   10   47 o   17.520   1.3730   17.780   2.0720   17.250   1.8040 0.5354000 2.747000 
1 1 1   23   10   48 o   24.880   0.8783   24.660   1.2780   25.100   1.2060 -0.4385000 1.757000 
1 1 1   23   10   49 o   43.710   0.5518   43.860   0.8061   43.560   0.7538 0.2971000 1.104000 
1 1 1   23   10   50 f   36.250   0.7290   36.860   1.0080   35.640   1.0530 1.215000 1.458000 
1 1 1   23   10   51 o   13.270   1.6650   12.810   2.4430   13.740   2.2620 -0.9364000 3.329000 
1 1 1   23   10   52 o   5.8400   1.8310   6.5190   2.7580   5.1610   2.4090 1.358000 3.662000 
1 1 1   23   10   53 o   9.9290   1.8120   11.280   2.5630   8.5800   2.5630 2.698000 3.625000 
1 1 1   23   10   54 o   7.1430   1.8750   8.0560   2.7900   6.2300   2.5070 1.826000 3.750000 
1 1 1   23   10   55 o   12.770   1.4200   13.100   2.0620   12.430   1.9530 0.6644000 2.840000 
1 1 1   23   10   56 o   11.910   1.4980   13.540   1.9580   10.270   2.2670 3.272000 2.996000 
1 1 1   23   10   57 o   13.820   1.2660   13.680   1.8120   13.960   1.7680 -0.2823000 2.532000 
1 1 1   23   10   58 o   5.6050   1.6510   4.6520   2.1400   6.5580   2.5140 -1.906000 3.302000 
1 1 1   23   10   59 o   8.9930   1.8100   11.430   2.5560   6.5610   2.5640 4.865000 3.620000 
1 1 1   23   11    0 o  186.300   1.2120  186.300   1.2120  186.300   1.2120 0.000000 0.000000 
1 1 1   23   11    1 o   54.330   0.4991   55.340   0.6924   53.330   0.7190 2.011000 0.9982000 
1 1 1   23   11    2 o   93.180   0.5048   93.520   0.7173   92.850   0.7105 0.6691000 1.010000 
1 1 1   23   11    3 o   89.250   0.5006   88.930   0.7037   89.570   0.7121 -0.6344000 1.001000 
1 1 1   23   11    4 o   41.330   0.5842   42.240   0.8156   40.420   0.8368 1.816000 1.168000 
1 1 1   23   11    5 o  114.200   0.5735  114.900   0.8184  113.600   0.8035 1.274000 1.147000 
1 1 1   23   11    6 o  156.500   0.7352  157.400   1.0450  155.600   1.0340 1.850000 1.470000 
1 1 1   23   11    7 o   54.300   0.4934   53.880   0.6910   54.720   0.7043 -0.8433000 0.9867000 
1 1 1   23   11    8 o   36.120   0.6281   36.400   0.8800   35.830   0.8964 0.5689000 1.256000 
1 1 1   23   11    9 o   34.240   0.6583   33.970   0.9540   34.510   0.9073 -0.5377000 1.317000 
1 1 1   23   11   10 o  135.300   0.6180  136.100   0.9270  134.500   0.8176 1.598000 1.236000 
1 1 1   23   11   11 o   39.420   0.5680   39.200   0.8716   39.640   0.7285 -0.4379000 1.136000 
1 1 1   23   11   12 o   94.870   0.5143   94.430   0.7222   95.300   0.7325 -0.8681000 1.029000 
1 1 1   23   11   13 o  150.200   0.7096  148.500   0.9923  151.900   1.0150 -3.434000 1.419000 
1 1 1   23   11   14 o  141.000   0.6729  141.600   0.9552  140.300   0.9479 1.341000 1.346000 
1 1 1   23   11   15 o  105.100   0.5464  105.100   0.7678  105.100   0.7775 0.6014000E-01 1.093000 
1 1 1   23   11   16 o  154.800   0.8387  153.200   1.1760  156.300   1.1970 -3.017000 1.677000 
1 1 1   23   11   17 o   66.730   0.5112   66.350   0.7565   67.100   0.6878 -0.7513000 1.022000 
1 1 1   23   11   18 o  151.600   0.7107  152.900   1.0130  150.200   0.9968 2.704000 1.421000 
1 1 1   23   11   19 o   30.620   0.6879   30.190   0.9749   31.050   0.9708 -0.8602000 1.376000 
1 1 1   23   11   20 o   46.170   0.5507   45.660   0.8321   46.670   0.7215 -1.013000 1.101000 
1 1 1   23   11   21 o   79.030   0.5045   80.030   0.7693   78.040   0.6529 1.987000 1.009000 
1 1 1   23   11   22 o   14.300   1.6220   12.370   2.7290   16.240   1.7520 -3.877000 3.243000 
1 1 1   23   11   23 o   14.310   1.6120   12.870   2.6590   15.760   1.8250 -2.891000 3.225000 
1 1 1   23   11   24 o   38.610   0.6166   38.800   0.9393   38.420   0.7990 0.3817000 1.233000 
1 1 1   23   11   25 o   74.640   0.4602   75.130   0.6555   74.150   0.6461 0.9793000 0.9203000 
1 1 1   23   11   26 o   24.310   0.8611   22.830   1.3340   25.800   1.0900 -2.962000 1.722000 
1 1 1   23   11   27 o   30.020   0.8235   28.790   1.3090   31.260   0.9993 -2.467000 1.647000 
1 1 1   23   11   28 o   74.310   0.5579   73.800   0.7967   74.820   0.7812 -1.020000 1.116000 
1 1 1   23   11   29 o   84.240   0.4854   84.220   0.6974   84.260   0.6754 -0.3446000E-01 0.9708000 
1 1 1   23   11   30 o   64.360   0.4868   64.450   0.7021   64.270   0.6746 0.1852000 0.9736000 
1 1 1   23   11   31 o   14.870   1.4790   15.800   2.0300   13.940   2.1520 1.855000 2.959000 
1 1 1   23   11   32 o   63.960   0.4920   63.730   0.7086   64.180   0.6829 -0.4521000 0.9841000 
1 1 1   23   11   33 o   66.990   0.4827   66.770   0.7032   67.200   0.6614 -0.4314000 0.9653000 
1 1 1   23   11   34 o   55.810   0.5052   56.300   0.7294   55.320   0.6992 0.9758000 1.010000 
1 1 1   23   11   35 o   47.590   0.5961   47.360   0.9328   47.810   0.7424 -0.4483000 1.192000 
1 1 1   23   11   36 o   9.7290   2.1090   7.3470   3.0830   12.110   2.8770 -4.765000 4.217000 
1 1 1   23   11   37 o   33.210   0.7359   33.660   1.0740   32.750   1.0060 0.9109000 1.472000 
1 1 1   23   11   38 o   10.800   2.0290   9.7630   3.1160   11.840   2.6010 -2.078000 4.059000 
1 1 1   23   11   39 o   22.800   1.0360   23.890   1.4780   21.720   1.4520 2.170000 2.072000 
1 1 1   23   11   40 o   25.940   1.0050   25.780   1.5710   26.100   1.2550 -0.3231000 2.011000 
1 1 1   23   11   41 o   34.320   0.7873   33.730   1.2350   34.900   0.9770 -1.173000 1.575000 
1 1 1   23   11   42 o   11.180   2.1620   9.8550   3.3800   12.500   2.6960 -2.648000 4.323000 
1 1 1   23   11   43 o   42.540   0.6010   41.870   0.8595   43.220   0.8403 -1.354000 1.202000 
1 1 1   23   11   44 o   27.250   0.8716   27.910   1.1990   26.590   1.2650 1.318000 1.743000 
1 1 1   23   11   45 o   16.570   1.3880   15.750   2.0950   17.380   1.8230 -1.620000 2.777000 
1 1 1   23   11   46 o   14.430   1.7410   13.480   2.7870   15.380   2.0880 -1.895000 3.483000 
1 1 1   23   11   47 o   7.7930   2.0520   7.5790   2.8820   8.0060   2.9210 -0.4268000 4.104000 
1 1 1   23   11   48 o   33.300   0.6840   32.020   0.9893   34.580   0.9448 -2.557000 1.368000 
1 1 1   23   11   49 o   33.490   0.6755   33.400   0.9885   33.590   0.9209 -0.1859000 1.351000 
1 1 1   23   11   50 o   28.140   0.8529   28.450   1.1450   27.820   1.2650 0.6241000 1.706000 
1 1 1   23   11   51 o   6.9240   1.9680   6.4610   2.7330   7.3870   2.8330 -0.9257000 3.936000 
1 1 1   23   11   52 o   25.070   0.9335   26.920   1.1470   23.220   1.4730 3.703000 1.867000 
1 1 1   23   11   53 o   14.080   1.3610   14.080   2.0980   14.070   1.7330 0.8531000E-02 2.721000 
1 1 1   23   11   54 o   9.3010   1.8910   9.8600   2.6690   8.7410   2.6800 1.119000 3.782000 
1 1 1   23   11   55 o   6.2200   1.8600   4.5310   2.1500   7.9090   3.0340 -3.379000 3.719000 
1 1 1   23   11   56 o   8.8220   1.8520   10.560   2.5050   7.0870   2.7290 3.470000 3.704000 
1 1 1   23   11   57 f   19.310   0.9090   19.480   1.2860   19.130   1.2850 0.3522000 1.818000 
1 1 1   23   11   58 o   9.1760   1.7290   10.280   2.3040   8.0740   2.5790 2.205000 3.458000 
1 1 1   23   12    0 o  163.500   1.2460  163.500   1.2460  163.500   1.2460 0.000000 0.000000 
1 1 1   23   12    1 o   52.580   0.5289   52.990   0.7318   52.170   0.7637 0.8232000 1.058000 
1 1 1   23   12    2 o  109.900   0.5604  110.200   0.7918  109.600   0.7932 0.5936000 1.121000 
1 1 1   23   12    3 o  123.500   0.6117  124.600   0.8648  122.400   0.8654 2.240000 1.223000 
1 1 1   23   12    4 o   28.270   0.8098   28.320   1.1080   28.220   1.1810 0.1004000 1.620000 
1 1 1   23   12    5 o  251.400   1.1390  251.900   1.6140  250.800   1.6080 1.149000 2.278000 
1 1 1   23   12    6 o  171.700   0.7981  171.400   1.1260  172.000   1.1310 -0.6627000 1.596000 
1 1 1   23   12    7 o   96.770   0.6803   97.330   0.8546   96.210   1.0590 1.121000 1.361000 
1 1 1   23   12    8 o   98.020   0.5679   97.670   0.8493   98.360   0.7541 -0.6845000 1.136000 
1 1 1   23   12    9 o  105.200   0.5900  104.500   0.8833  106.000   0.7823 -1.537000 1.180000 
1 1 1   23   12   10 o   56.910   0.5574   56.810   0.8422   57.010   0.7303 -0.2033000 1.115000 
1 1 1   23   12   11 o   20.810   1.2020   21.970   1.7940   19.650   1.6000 2.319000 2.404000 
1 1 1   23   12   12 o  107.400   0.5999  107.200   0.9113  107.700   0.7805 -0.4439000 1.200000 
1 1 1   23   12   13 o   18.050   1.4990   15.450   2.5150   20.640   1.6320 -5.193000 2.998000 
1 1 1   23   12   14 o   66.060   0.5274   65.860   0.7940   66.260   0.6942 -0.3998000 1.055000 
1 1 1   23   12   15 o  160.100   0.9673  160.300   1.5010  160.000   1.2200 0.3671000 1.935000 
1 1 1   23   12   16 o  154.000   0.7256  153.900   1.0260  154.100   1.0260 -0.2617000 1.451000 
1 1 1   23   12   17 o   29.160   0.7784   29.430   1.1320   28.890   1.0690 0.5413000 1.557000 
1 1 1   23   12   18 o  115.800   0.5775  117.200   0.8284  114.400   0.8050 2.843000 1.155000 
1 1 1   23   12   19 o  119.300   0.5879  119.600   0.8373  119.000   0.8255 0.5905000 1.176000 
1 1 1   23   12   20 o   48.890   0.5110   48.430   0.7445   49.340   0.7001 -0.9083000 1.022000 
1 1 1   23   12   21 o   94.480   0.5063   95.520   0.7258   93.440   0.7062 2.083000 1.013000 
1 1 1   23   12   22 o   12.320   1.7560   13.380   2.4100   11.260   2.5540 2.121000 3.512000 
1 1 1   23   12   23 o   55.320   0.4856   55.520   0.7095   55.120   0.6634 0.4019000 0.9713000 
1 1 1   23   12   24 o   83.600   0.4859   83.550   0.6939   83.660   0.6804 -0.1028000 0.9718000 
1 1 1   23   12   25 o   98.590   0.5209   99.770   0.7478   97.410   0.7253 2.355000 1.042000 
1 1 1   23   12   26 o   6.6740   1.9810   7.6650   3.0640   5.6840   2.5120 1.981000 3.962000 
1 1 1   23   12   27 o  107.900   0.5529  107.900   0.7879  107.900   0.7759 0.6020000E-02 1.106000 
1 1 1   23   12   28 o   57.560   0.4881   57.630   0.7074   57.500   0.6728 0.1248000 0.9763000 
1 1 1   23   12   29 o   73.270   0.4786   73.420   0.6880   73.120   0.6655 0.2991000 0.9572000 
1 1 1   23   12   30 o   27.350   0.8113   27.480   1.1840   27.220   1.1090 0.2583000 1.623000 
1 1 1   23   12   31 o   36.410   0.6587   35.300   0.9814   37.510   0.8790 -2.209000 1.317000 
1 1 1   23   12   32 f   36.520   0.7422   39.320   1.0370   33.720   1.0620 5.602000 1.484000 
1 1 1   23   12   33 o   37.180   0.6511   37.120   0.9673   37.240   0.8717 -0.1236000 1.302000 
1 1 1   23   12   34 o   55.210   0.5076   55.680   0.7341   54.740   0.7013 0.9421000 1.015000 
1 1 1   23   12   35 o   44.770   0.5795   44.020   0.8537   45.530   0.7839 -1.511000 1.159000 
1 1 1   23   12   36 o   16.810   1.8930   20.810   1.8320   12.800   3.3120 8.007000 3.785000 
1 1 1   23   12   37 o   38.740   0.6509   38.240   0.9445   39.250   0.8958 -1.006000 1.302000 
1 1 1   23   12   38 o   31.370   0.8207   32.020   1.2650   30.720   1.0460 1.302000 1.641000 
1 1 1   23   12   39 o   42.590   0.6702   42.640   1.0470   42.530   0.8368 0.1134000 1.340000 
1 1 1   23   12   40 f   15.110   1.7610   17.150   2.4020   13.080   2.5760 4.075000 3.522000 
1 1 1   23   12   41 o   13.080   1.7720   13.050   2.5500   13.120   2.4610 -0.7036000E-01 3.543000 
1 1 1   23   12   42 o   10.950   2.0130   8.9350   3.0390   12.970   2.6400 -4.033000 4.026000 
1 1 1   23   12   43 o   12.600   1.8840   12.930   2.6120   12.270   2.7140 0.6595000 3.767000 
1 1 1   23   12   44 o   17.940   1.2920   17.890   1.7910   17.990   1.8630 -0.9904000E-01 2.584000 
1 1 1   23   12   45 o   12.780   1.8350   12.220   2.7100   13.340   2.4750 -1.118000 3.670000 
1 1 1   23   12   46 o   42.210   0.7401   42.140   0.8158   42.280   1.2350 -0.1438000 1.480000 
1 1 1   23   12   47 o   16.100   1.4380   14.330   2.2600   17.870   1.7780 -3.540000 2.875000 
1 1 1   23   12   48 o   29.160   0.7674   30.020   1.0590   28.300   1.1110 1.724000 1.535000 
1 1 1   23   12   49 o   22.160   0.9825   23.530   1.3160   20.790   1.4590 2.739000 1.965000 
1 1 1   23   12   50 o   7.9800   1.9610   8.0400   2.8840   7.9200   2.6580 0.1193000 3.922000 
1 1 1   23   12   51 o   8.5420   2.2470   8.3690   3.3910   8.7160   2.9480 -0.3468000 4.493000 
1 1 1   23   12   52 o   5.0620   1.6990   6.1450   2.7670   3.9790   1.9730 2.166000 3.398000 
1 1 1   23   12   53 f   10.900   1.8510   10.120   2.8450   11.680   2.3680 -1.556000 3.701000 
1 1 1   23   12   54 o   12.830   1.7530   14.490   2.1440   11.180   2.7750 3.313000 3.507000 
1 1 1   23   12   55 o   6.6440   1.9130   5.9870   2.5680   7.3010   2.8360 -1.314000 3.826000 
1 1 1   23   12   56 o   8.0520   1.9060   9.1870   2.6970   6.9180   2.6930 2.269000 3.812000 
1 1 1   23   12   57 o   8.8320   1.8490   8.5400   2.6170   9.1230   2.6140 -0.5829000 3.699000 
1 1 1   23   12   58 o   10.510   1.6500   11.180   2.2270   9.8400   2.4370 1.342000 3.301000 
1 1 1   23   13    0 o   27.200   1.2200   27.200   1.2200   27.200   1.2200 0.000000 0.000000 
1 1 1   23   13    1 f   56.430   0.5883   55.730   0.9065   57.130   0.7500 -1.399000 1.177000 
1 1 1   23   13    2 o  198.100   0.9109  198.900   1.2940  197.400   1.2830 1.504000 1.822000 
1 1 1   23   13    3 o  229.900   1.0470  229.900   1.4800  230.000   1.4830 -0.1319000 2.095000 
1 1 1   23   13    4 o   92.510   0.5281   92.050   0.7485   92.980   0.7453 -0.9245000 1.056000 
1 1 1   23   13    5 o   87.610   0.6664   87.940   0.8261   87.280   1.0460 0.6586000 1.333000 
1 1 1   23   13    6 o  102.200   0.5438  102.000   0.7675  102.500   0.7705 -0.5013000 1.088000 
1 1 1   23   13    7 o   94.450   0.6101   95.040   0.8598   93.860   0.8657 1.178000 1.220000 
1 1 1   23   13    8 o   72.680   0.4942   71.670   0.6968   73.690   0.7010 -2.017000 0.9884000 
1 1 1   23   13    9 o   81.570   0.5041   80.650   0.7059   82.500   0.7200 -1.843000 1.008000 
1 1 1   23   13   10 o   60.030   0.5164   59.980   0.7337   60.080   0.7268 -0.9887000E-01 1.033000 
1 1 1   23   13   11 o   90.300   0.6507   89.750   0.8274   90.850   1.0050 -1.107000 1.301000 
1 1 1   23   13   12 o  109.400   0.5685  109.700   0.8089  109.100   0.7990 0.6242000 1.137000 
1 1 1   23   13   13 o   54.850   0.5322   53.880   0.7871   55.830   0.7166 -1.950000 1.064000 
1 1 1   23   13   14 o   30.570   0.9824   35.060   1.3180   26.080   1.4580 8.985000 1.965000 
1 1 1   23   13   15 o  118.100   0.5932  118.600   0.8448  117.500   0.8330 1.125000 1.186000 
1 1 1   23   13   16 o  109.700   0.5617  109.200   0.7968  110.100   0.7920 -0.8960000 1.123000 
1 1 1   23   13   17 o   88.270   0.5031   89.060   0.7216   87.480   0.7012 1.579000 1.006000 
1 1 1   23   13   18 o  120.100   0.5929  121.000   0.8490  119.100   0.8280 1.843000 1.186000 
1 1 1   23   13   19 o   48.700   0.5138   49.470   0.7403   47.940   0.7125 1.532000 1.028000 
1 1 1   23   13   20 o   33.860   0.6771   33.000   1.0050   34.720   0.9075 -1.718000 1.354000 
1 1 1   23   13   21 o   76.150   0.4729   76.610   0.6868   75.690   0.6501 0.9118000 0.9457000 
1 1 1   23   13   22 o   38.770   0.5847   38.750   0.8567   38.790   0.7960 -0.3711000E-01 1.169000 
1 1 1   23   13   23 o   37.390   0.6583   37.250   1.0200   37.530   0.8331 -0.2820000 1.317000 
1 1 1   23   13   24 o   89.140   0.4950   89.250   0.7032   89.030   0.6969 0.2159000 0.9900000 
1 1 1   23   13   25 o   96.270   0.5135   96.830   0.7323   95.710   0.7199 1.115000 1.027000 
1 1 1   23   13   26 o   47.340   0.6691   47.890   1.0320   46.790   0.8523 1.105000 1.338000 
1 1 1   23   13   27 o   73.880   0.4804   74.360   0.6944   73.390   0.6640 0.9727000 0.9608000 
1 1 1   23   13   28 o   65.500   0.4774   65.510   0.6870   65.490   0.6629 0.1265000E-01 0.9547000 
1 1 1   23   13   29 o   30.520   0.7293   30.370   1.0680   30.670   0.9939 -0.2977000 1.459000 
1 1 1   23   13   30 o   9.8240   2.0300   9.8240   2.9180   9.8240   2.8240 0.5121000E-03 4.061000 
1 1 1   23   13   31 o   66.490   0.4874   65.390   0.7067   67.590   0.6713 -2.206000 0.9747000 
1 1 1   23   13   32 o   5.5090   1.7570   4.6690   2.2540   6.3490   2.6970 -1.681000 3.515000 
1 1 1   23   13   33 o   9.4800   2.0420   8.1050   3.0090   10.850   2.7620 -2.750000 4.085000 
1 1 1   23   13   34 o   52.080   0.5386   52.100   0.7939   52.050   0.7282 0.4985000E-01 1.077000 
1 1 1   23   13   35 o   34.990   0.8982   37.600   1.3670   32.380   1.1650 5.224000 1.796000 
1 1 1   23   13   36 o   14.830   1.7550   14.820   2.7710   14.850   2.1550 -0.2711000E-01 3.510000 
1 1 1   23   13   37 o   31.900   0.8158   31.690   1.2580   32.110   1.0390 -0.4139000 1.632000 
1 1 1   23   13   38 o   7.8420   2.1100   9.7010   3.2750   5.9830   2.6600 3.719000 4.220000 
1 1 1   23   13   39 o   25.050   0.9151   23.830   1.3310   26.270   1.2560 -2.435000 1.830000 
1 1 1   23   13   40 o   21.710   1.0800   19.960   1.6660   23.450   1.3740 -3.487000 2.160000 
1 1 1   23   13   41 o   33.280   0.7396   33.220   1.0710   33.330   1.0200 -0.1115000 1.479000 
1 1 1   23   13   42 o   10.390   2.0660   7.8950   2.9960   12.890   2.8470 -4.999000 4.133000 
1 1 1   23   13   43 o   16.310   1.4760   14.910   2.2640   17.710   1.8930 -2.803000 2.951000 
1 1 1   23   13   44 o   28.390   0.8386   27.850   1.1840   28.930   1.1870 -1.081000 1.677000 
1 1 1   23   13   45 o   21.880   1.0780   21.230   1.6000   22.540   1.4440 -1.318000 2.155000 
1 1 1   23   13   46 o   34.780   0.6990   35.150   0.9734   34.400   1.0030 0.7479000 1.398000 
1 1 1   23   13   47 o   10.140   2.0190   11.560   2.7270   8.7210   2.9780 2.834000 4.038000 
1 1 1   23   13   48 o   41.130   0.5657   41.290   0.8496   40.980   0.7471 0.3166000 1.131000 
1 1 1   23   13   49 o   31.420   0.7682   32.730   0.9812   30.110   1.1820 2.612000 1.536000 
1 1 1   23   13   50 o   7.6260   1.9110   6.2370   2.6380   9.0150   2.7660 -2.778000 3.822000 
1 1 1   23   13   51 o   25.450   0.9627   26.930   1.4070   23.970   1.3140 2.962000 1.925000 
1 1 1   23   13   52 o   10.470   1.9350   12.220   2.4770   8.7270   2.9740 3.491000 3.870000 
1 1 1   23   13   53 o   19.740   1.0690   20.030   1.6410   19.450   1.3720 0.5826000 2.139000 
1 1 1   23   13   54 o   19.550   1.1880   18.200   1.8910   20.900   1.4390 -2.700000 2.376000 
1 1 1   23   13   55 o   27.060   0.7908   27.010   1.1510   27.100   1.0850 -0.8789000E-01 1.582000 
1 1 1   23   13   56 o   8.3360   1.9030   7.4510   2.7320   9.2220   2.6500 -1.771000 3.806000 
1 1 1   23   13   57 o   6.4020   1.8150   6.6820   2.6040   6.1220   2.5280 0.5601000 3.629000 
1 1 1   23   13   58 o   12.370   1.5100   10.150   2.4790   14.590   1.7250 -4.437000 3.020000 
1 1 1   23   14    0 o  197.500   1.2870  197.500   1.2870  197.500   1.2870 0.000000 0.000000 
1 1 1   23   14    1 o   51.600   0.5929   53.370   0.7582   49.830   0.9117 3.544000 1.186000 
1 1 1   23   14    2 o  187.800   0.8686  188.200   1.2300  187.500   1.2260 0.7098000 1.737000 
1 1 1   23   14    3 o  127.600   0.6333  127.500   0.8972  127.700   0.8940 -0.2104000 1.267000 
1 1 1   23   14    4 o  172.500   0.8042  172.600   1.1390  172.300   1.1360 0.2933000 1.608000 
1 1 1   23   14    5 o  115.000   0.6372  114.700   0.9641  115.300   0.8334 -0.5551000 1.274000 
1 1 1   23   14    6 o   67.270   0.5515   68.390   0.7271   66.140   0.8295 2.252000 1.103000 
1 1 1   23   14    7 o   52.720   0.5499   51.850   0.7926   53.580   0.7625 -1.731000 1.100000 
1 1 1   23   14    8 o  142.300   0.6847  143.800   0.9790  140.700   0.9576 3.127000 1.369000 
1 1 1   23   14    9 o   73.210   0.5365   73.810   0.7235   72.610   0.7923 1.195000 1.073000 
1 1 1   23   14   10 o  105.300   0.6007  104.600   0.9085  105.900   0.7861 -1.296000 1.201000 
1 1 1   23   14   11 o  114.100   0.5867  113.600   0.8289  114.500   0.8306 -0.9175000 1.173000 
1 1 1   23   14   12 o  128.600   0.6344  128.800   0.9010  128.400   0.8933 0.3165000 1.269000 
1 1 1   23   14   13 o  145.400   0.7481  146.700   0.9927  144.200   1.1190 2.415000 1.496000 
1 1 1   23   14   14 o   66.500   0.4956   66.590   0.7135   66.400   0.6880 0.1924000 0.9911000 
1 1 1   23   14   15 o   63.220   0.5047   63.830   0.7226   62.620   0.7048 1.210000 1.009000 
1 1 1   23   14   16 o   52.950   0.5193   53.400   0.7467   52.490   0.7220 0.9165000 1.039000 
1 1 1   23   14   17 o   80.150   0.4922   80.510   0.7053   79.790   0.6868 0.7292000 0.9844000 
1 1 1   23   14   18 o   69.850   0.4732   70.200   0.6805   69.490   0.6578 0.7143000 0.9465000 
1 1 1   23   14   19 f   75.640   0.4804   76.690   0.6941   74.590   0.6643 2.099000 0.9608000 
1 1 1   23   14   20 o   25.710   0.8571   26.170   1.2340   25.260   1.1900 0.9084000 1.714000 
1 1 1   23   14   21 o   37.370   0.5978   37.500   0.8791   37.250   0.8104 0.2508000 1.196000 
1 1 1   23   14   22 o   11.480   1.8020   13.430   2.2600   9.5310   2.8070 3.898000 3.604000 
1 1 1   23   14   23 o   72.660   0.4704   73.470   0.6703   71.850   0.6601 1.621000 0.9408000 
1 1 1   23   14   24 o   80.390   0.4806   79.300   0.6787   81.480   0.6807 -2.182000 0.9612000 
1 1 1   23   14   25 o   23.070   0.9465   22.210   1.4000   23.930   1.2740 -1.719000 1.893000 
1 1 1   23   14   26 o   52.030   0.5813   51.950   0.8185   52.120   0.8255 -0.1638000 1.163000 
1 1 1   23   14   27 o   57.950   0.4857   57.850   0.6903   58.050   0.6834 -0.1990000 0.9713000 
1 1 1   23   14   28 o   71.710   0.4782   71.860   0.6841   71.570   0.6683 0.2881000 0.9564000 
1 1 1   23   14   29 o   51.890   0.5137   51.600   0.7446   52.190   0.7078 -0.5902000 1.027000 
1 1 1   23   14   30 o   24.060   0.9227   24.400   1.3190   23.720   1.2900 0.6765000 1.845000 
1 1 1   23   14   31 o   81.610   0.5387   81.140   0.8229   82.080   0.6955 -0.9441000 1.077000 
1 1 1   23   14   32 o   18.030   1.2680   18.670   1.7770   17.400   1.8080 1.267000 2.535000 
1 1 1   23   14   33 o   16.260   1.3690   16.970   1.9720   15.550   1.9000 1.425000 2.738000 
1 1 1   23   14   34 o   30.360   1.0130   33.020   1.4770   27.700   1.3870 5.320000 2.026000 
1 1 1   23   14   35 o   72.700   0.5729   71.630   0.8251   73.770   0.7951 -2.140000 1.146000 
1 1 1   23   14   36 o   51.340   0.5965   52.100   0.9270   50.580   0.7508 1.522000 1.193000 
1 1 1   23   14   37 o   21.170   1.0930   22.640   1.4210   19.690   1.6600 2.952000 2.185000 
1 1 1   23   14   38 o   40.620   0.6195   40.710   0.8613   40.530   0.8907 0.1790000 1.239000 
1 1 1   23   14   39 o   9.7000   2.1110   10.330   2.9410   9.0650   3.0300 1.270000 4.222000 
1 1 1   23   14   40 o   35.720   0.7110   35.390   1.0170   36.050   0.9942 -0.6575000 1.422000 
1 1 1   23   14   41 o   30.490   0.8250   30.940   1.1670   30.030   1.1670 0.9172000 1.650000 
1 1 1   23   14   42 o   36.180   0.6873   36.570   0.9639   35.790   0.9801 0.7803000 1.375000 
1 1 1   23   14   43 o   5.8540   1.8590   5.7000   2.5870   6.0080   2.6710 -0.3081000 3.719000 
1 1 1   23   14   44 o   25.260   0.9306   25.780   1.2980   24.730   1.3340 1.053000 1.861000 
1 1 1   23   14   45 o   9.6200   2.0010   6.3010   2.7500   12.940   2.9080 -6.638000 4.002000 
1 1 1   23   14   46 o   15.540   1.4170   17.280   1.9130   13.790   2.0920 3.488000 2.834000 
1 1 1   23   14   47 o   34.510   0.6644   34.700   0.9931   34.320   0.8830 0.3829000 1.329000 
1 1 1   23   14   48 o   8.5440   2.0370   9.6820   2.9880   7.4060   2.7700 2.276000 4.074000 
1 1 1   23   14   49 o   5.6490   1.7890   5.7390   2.5540   5.5600   2.5060 0.1789000 3.578000 
1 1 1   23   14   50 o   21.280   1.0090   20.290   1.5250   22.280   1.3210 -1.990000 2.017000 
1 1 1   23   14   51 f   24.250   1.0820   22.790   1.7890   25.700   1.2180 -2.908000 2.164000 
1 1 1   23   14   52 o   15.130   1.4610   14.650   2.1050   15.610   2.0250 -0.9629000 2.921000 
1 1 1   23   14   53 o   23.000   0.9507   22.330   1.5120   23.670   1.1530 -1.346000 1.901000 
1 1 1   23   14   54 o   12.080   2.0440   10.930   3.5680   13.230   1.9970 -2.307000 4.089000 
1 1 1   23   14   55 o   15.810   1.3110   17.490   1.8050   14.140   1.9000 3.351000 2.621000 
1 1 1   23   14   56 o   6.8180   1.8820   7.0020   2.7220   6.6340   2.5990 0.3679000 3.764000 
1 1 1   23   14   57 o   6.3980   1.7450   5.0310   2.2880   7.7650   2.6350 -2.734000 3.490000 
1 1 1   23   14   58 o   9.0670   3.7450   9.0670   3.7450  ?   ?       ?      ? 
1 1 1   23   15    0 o  229.900   1.4810  229.900   1.4810  229.900   1.4810 0.000000 0.000000 
1 1 1   23   15    1 o  166.600   0.7835  166.200   1.1070  166.900   1.1090 -0.6491000 1.567000 
1 1 1   23   15    2 o  200.000   0.9940  198.900   1.4970  201.000   1.3080 -2.119000 1.988000 
1 1 1   23   15    3 o   79.130   0.6075   79.100   0.8567   79.170   0.8615 -0.6758000E-01 1.215000 
1 1 1   23   15    4 f  160.900   0.7599  160.400   1.0730  161.400   1.0760 -0.9900000 1.520000 
1 1 1   23   15    5 o   47.660   0.6069   47.290   0.9042   48.020   0.8098 -0.7282000 1.214000 
1 1 1   23   15    6 o  111.600   0.5775  111.400   0.8125  111.800   0.8208 -0.3916000 1.155000 
1 1 1   23   15    7 o   30.610   1.1170   30.380   1.5920   30.830   1.5670 -0.4506000 2.234000 
1 1 1   23   15    8 f  135.300   0.6608  134.500   0.9292  136.200   0.9399 -1.715000 1.322000 
1 1 1   23   15    9 o   88.320   0.5280   89.230   0.7477   87.410   0.7458 1.821000 1.056000 
1 1 1   23   15   10 o  121.100   0.6106  121.000   0.8653  121.300   0.8618 -0.2771000 1.221000 
1 1 1   23   15   11 o   51.850   0.5860   53.290   0.7703   50.410   0.8833 2.875000 1.172000 
1 1 1   23   15   12 o   93.510   0.5261   94.330   0.7479   92.690   0.7401 1.641000 1.052000 
1 1 1   23   15   13 o  158.500   0.7466  158.600   1.0590  158.300   1.0530 0.2791000 1.493000 
1 1 1   23   15   14 o   99.960   0.5434  100.000   0.7724   99.920   0.7645 0.8672000E-01 1.087000 
1 1 1   23   15   15 o  118.400   0.5945  119.100   0.8488  117.700   0.8327 1.442000 1.189000 
1 1 1   23   15   16 o   59.880   0.4932   59.910   0.7150   59.860   0.6795 0.5412000E-01 0.9864000 
1 1 1   23   15   17 o   93.130   0.5171   94.190   0.7446   92.060   0.7178 2.126000 1.034000 
1 1 1   23   15   18 o   43.790   0.5585   43.410   0.8190   44.170   0.7596 -0.7597000 1.117000 
1 1 1   23   15   19 o   82.910   0.4892   83.950   0.7023   81.880   0.6813 2.069000 0.9785000 
1 1 1   23   15   20 o   63.580   0.4807   64.370   0.6868   62.800   0.6727 1.568000 0.9614000 
1 1 1   23   15   21 o   77.170   0.4783   77.400   0.6835   76.940   0.6692 0.4674000 0.9566000 
1 1 1   23   15   22 o   13.950   1.5590   13.490   2.3350   14.410   2.0650 -0.9161000 3.117000 
1 1 1   23   15   23 o   67.280   0.4730   68.560   0.6764   65.990   0.6615 2.574000 0.9461000 
1 1 1   23   15   24 f   54.500   0.4982   53.940   0.7155   55.070   0.6933 -1.129000 0.9963000 
1 1 1   23   15   25 o   54.360   0.5088   53.180   0.7447   55.540   0.6936 -2.359000 1.018000 
1 1 1   23   15   26 o   58.560   0.5423   59.000   0.7154   58.120   0.8152 0.8803000 1.085000 
1 1 1   23   15   27 f   58.920   0.4888   59.310   0.7059   58.540   0.6764 0.7682000 0.9776000 
1 1 1   23   15   28 o   62.800   0.4868   63.060   0.6947   62.530   0.6821 0.5287000 0.9736000 
1 1 1   23   15   29 o   25.130   0.8820   25.360   1.2770   24.900   1.2180 0.4656000 1.764000 
1 1 1   23   15   30 o   18.110   1.2550   19.870   1.6600   16.340   1.8840 3.534000 2.511000 
1 1 1   23   15   31 o   35.960   0.6638   36.270   0.9150   35.660   0.9619 0.6164000 1.328000 
1 1 1   23   15   32 o   15.260   1.5900   15.140   2.4740   15.370   1.9970 -0.2266000 3.180000 
1 1 1   23   15   33 o   26.360   0.9468   26.700   1.4400   26.020   1.2300 0.6832000 1.894000 
1 1 1   23   15   34 f   49.620   0.7090   55.390   1.0560   43.840   0.9464 11.55000 1.418000 
1 1 1   23   15   35 o   62.160   0.5037   62.110   0.7080   62.200   0.7168 -0.8462000E-01 1.007000 
1 1 1   23   15   36 o   49.670   0.5535   48.890   0.7975   50.450   0.7679 -1.558000 1.107000 
1 1 1   23   15   37 o   75.900   0.4960   76.690   0.7034   75.110   0.6995 1.579000 0.9920000 
1 1 1   23   15   38 o   19.310   1.2370   18.030   1.8460   20.590   1.6490 -2.555000 2.475000 
1 1 1   23   15   39 o   39.670   0.6538   40.080   0.9066   39.260   0.9422 0.8213000 1.308000 
1 1 1   23   15   40 f   29.260   0.8565   29.280   1.1930   29.250   1.2290 0.2364000E-01 1.713000 
1 1 1   23   15   41 o   21.130   1.1800   20.500   1.7090   21.770   1.6290 -1.269000 2.361000 
1 1 1   23   15   42 o   20.750   1.1630   21.740   1.5680   19.760   1.7180 1.986000 2.326000 
1 1 1   23   15   43 o   23.030   1.0650   25.160   1.3430   20.900   1.6520 4.260000 2.129000 
1 1 1   23   15   44 o   36.890   0.6406   37.610   0.9509   36.160   0.8587 1.446000 1.281000 
1 1 1   23   15   45 o   23.520   0.9518   22.260   1.4990   24.780   1.1740 -2.525000 1.904000 
1 1 1   23   15   46 o   9.4440   2.0070   8.6350   2.9890   10.250   2.6800 -1.617000 4.015000 
1 1 1   23   15   47 o   8.6690   2.0260   7.1700   2.8770   10.170   2.8540 -2.998000 4.052000 
1 1 1   23   15   48 f   21.840   1.0440   20.610   1.5580   23.080   1.3900 -2.470000 2.088000 
1 1 1   23   15   49 o   6.1500   1.8740   5.6970   2.5660   6.6020   2.7330 -0.9054000 3.749000 
1 1 1   23   15   50 o   5.2030   1.7300   6.2990   2.8090   4.1070   2.0190 2.192000 3.459000 
1 1 1   23   15   51 o   6.4510   1.8650   4.8990   2.3940   8.0020   2.8590 -3.103000 3.729000 
1 1 1   23   15   52 o   19.960   1.1000   20.420   1.5800   19.500   1.5310 0.9188000 2.200000 
1 1 1   23   15   53 o   17.180   1.2280   18.060   1.7690   16.310   1.7040 1.754000 2.456000 
1 1 1   23   15   54 o   8.5600   1.8980   10.020   2.7330   7.1050   2.6350 2.912000 3.796000 
1 1 1   23   15   55 o   24.510   0.8296   24.930   1.2200   24.100   1.1250 0.8254000 1.659000 
1 1 1   23   15   56 o   7.0250   1.8760   7.7250   2.7300   6.3260   2.5730 1.399000 3.751000 
1 1 1   23   15   57 o   6.9210   1.6950   4.7300   2.2020   9.1120   2.5780 -4.382000 3.391000 
1 1 1   23   16    0 o  235.000   1.5130  235.000   1.5130  235.000   1.5130 0.000000 0.000000 
1 1 1   23   16    1 o   77.560   0.5245   77.930   0.7418   77.200   0.7419 0.7327000 1.049000 
1 1 1   23   16    2 o   80.640   0.5609   79.860   0.8477   81.420   0.7348 -1.557000 1.122000 
1 1 1   23   16    3 o  119.400   0.6564  119.800   0.8601  119.100   0.9919 0.7560000 1.313000 
1 1 1   23   16    4 o  136.300   0.8181  134.000   0.9250  138.600   1.3500 -4.600000 1.636000 
1 1 1   23   16    5 o   26.600   0.9952   26.480   1.5060   26.720   1.3020 -0.2387000 1.990000 
1 1 1   23   16    6 o   46.120   0.6562   44.970   0.8913   47.260   0.9634 -2.291000 1.312000 
1 1 1   23   16    7 o  108.300   0.5746  108.600   0.8168  108.000   0.8082 0.6191000 1.149000 
1 1 1   23   16    8 o   21.120   1.2480   18.650   1.9800   23.600   1.5190 -4.952000 2.496000 
1 1 1   23   16    9 o   28.810   0.9666   27.960   1.5160   29.650   1.1990 -1.690000 1.933000 
1 1 1   23   16   10 o   93.460   0.6170   93.880   0.8870   93.030   0.8580 0.8511000 1.234000 
1 1 1   23   16   11 o   78.550   0.5101   78.720   0.7268   78.390   0.7159 0.3289000 1.020000 
1 1 1   23   16   12 o  110.200   0.5704  109.600   0.8080  110.700   0.8053 -1.074000 1.141000 
1 1 1   23   16   13 o   40.710   0.6358   41.260   0.8833   40.150   0.9147 1.109000 1.272000 
1 1 1   23   16   14 o   78.420   0.4984   78.220   0.7089   78.630   0.7007 -0.4063000 0.9967000 
1 1 1   23   16   15 f   8.8860   2.1570   8.2660   3.0970   9.5060   3.0030 -1.240000 4.314000 
1 1 1   23   16   16 o   13.690   1.6870   13.750   2.4330   13.630   2.3370 0.1210000 3.373000 
1 1 1   23   16   17 o   73.780   0.5352   75.170   0.8299   72.390   0.6761 2.788000 1.070000 
1 1 1   23   16   18 o   17.620   1.3310   17.670   1.9730   17.580   1.7870 0.8816000E-01 2.662000 
1 1 1   23   16   19 o   65.060   0.4792   65.100   0.6912   65.020   0.6639 0.7690000E-01 0.9584000 
1 1 1   23   16   20 o   78.180   0.4806   78.830   0.6850   77.520   0.6744 1.313000 0.9613000 
1 1 1   23   16   21 o   75.930   0.4847   77.050   0.6988   74.820   0.6718 2.231000 0.9693000 
1 1 1   23   16   22 o   26.920   0.8325   26.690   1.2070   27.150   1.1470 -0.4597000 1.665000 
1 1 1   23   16   23 o   28.740   0.7888   29.810   1.1310   27.660   1.1000 2.150000 1.578000 
1 1 1   23   16   24 o   23.390   0.9907   24.270   1.4140   22.510   1.3880 1.753000 1.981000 
1 1 1   23   16   25 o   71.550   0.4890   71.920   0.7059   71.180   0.6769 0.7394000 0.9780000 
1 1 1   23   16   26 o   65.000   0.4860   65.270   0.7059   64.730   0.6682 0.5387000 0.9720000 
1 1 1   23   16   27 o   24.410   0.9386   23.130   1.4430   25.690   1.2010 -2.561000 1.877000 
1 1 1   23   16   28 o   74.370   0.4887   74.540   0.7079   74.200   0.6738 0.3363000 0.9774000 
1 1 1   23   16   29 o   27.550   0.8872   29.160   1.3020   25.940   1.2050 3.221000 1.774000 
1 1 1   23   16   30 o   20.790   1.3600   21.450   2.0680   20.140   1.7670 1.311000 2.719000 
1 1 1   23   16   31 o   44.940   0.6150   45.300   0.9503   44.570   0.7808 0.7300000 1.230000 
1 1 1   23   16   32 o   7.1400   2.0360   6.1950   2.7830   8.0860   2.9730 -1.891000 4.073000 
1 1 1   23   16   33 o   37.200   0.6521   36.800   0.9266   37.610   0.9177 -0.8122000 1.304000 
1 1 1   23   16   34 o   41.740   0.6463   41.240   0.8617   42.240   0.9636 -0.9970000 1.293000 
1 1 1   23   16   35 o   85.910   0.5145   85.580   0.7264   86.240   0.7287 -0.6597000 1.029000 
1 1 1   23   16   36 o   51.120   0.5509   51.040   0.7661   51.190   0.7919 -0.1463000 1.102000 
1 1 1   23   16   37 o   17.800   1.3310   18.330   1.8450   17.280   1.9200 1.052000 2.663000 
1 1 1   23   16   38 o   6.6500   2.0180   6.8900   2.9140   6.4110   2.7920 0.4794000 4.035000 
1 1 1   23   16   39 o   29.020   0.8668   29.250   1.2130   28.790   1.2380 0.4583000 1.734000 
1 1 1   23   16   40 o   37.740   0.6961   36.820   1.0020   38.670   0.9668 -1.843000 1.392000 
1 1 1   23   16   41 o   23.140   1.0250   22.930   1.5950   23.350   1.2890 -0.4191000 2.050000 
1 1 1   23   16   42 o   26.160   0.9040   25.720   1.3810   26.590   1.1670 -0.8725000 1.808000 
1 1 1   23   16   43 o   25.620   0.9009   26.580   1.3250   24.660   1.2210 1.918000 1.802000 
1 1 1   23   16   44 o   49.220   0.5381   48.980   0.8045   49.470   0.7148 -0.4946000 1.076000 
1 1 1   23   16   45 f   7.9490   2.1180   9.6900   3.2560   6.2080   2.7090 3.482000 4.236000 
1 1 1   23   16   46 o   14.350   1.6070   14.350   2.2540   14.350   2.2920 -0.3347000E-03 3.215000 
1 1 1   23   16   47 o   16.370   1.3820   16.210   1.9940   16.540   1.9140 -0.3371000 2.764000 
1 1 1   23   16   48 o   18.010   1.2510   17.770   1.7830   18.250   1.7540 -0.4772000 2.501000 
1 1 1   23   16   49 o   19.120   1.1280   18.700   1.6610   19.540   1.5280 -0.8435000 2.257000 
1 1 1   23   16   50 o   18.410   1.5660   23.930   1.5220   12.890   2.7370 11.05000 3.132000 
1 1 1   23   16   51 o   18.750   1.1650   20.730   1.5520   16.760   1.7390 3.969000 2.330000 
1 1 1   23   16   52 o   15.680   1.4990   16.040   1.9940   15.330   2.2400 0.7089000 2.999000 
1 1 1   23   16   53 f   6.6250   1.9680   6.0770   2.6980   7.1730   2.8670 -1.096000 3.936000 
1 1 1   23   16   54 o   11.690   1.8580   13.480   2.0790   9.9010   3.0810 3.579000 3.717000 
1 1 1   23   16   55 o   8.6220   1.9860   8.1540   2.8620   9.0910   2.7520 -0.9375000 3.971000 
1 1 1   23   16   56 o   7.0560   1.8400   5.8210   2.5050   8.2910   2.6960 -2.470000 3.680000 
1 1 1   23   16   57 o   12.790   1.5580   16.600   1.6630   8.9890   2.6360 7.607000 3.116000 
1 1 1   23   17    0 o  159.600   1.0690  159.600   1.0690  159.600   1.0690 0.000000 0.000000 
1 1 1   23   17    1 o   25.980   1.1760   28.960   1.3510   22.990   1.9260 5.969000 2.353000 
1 1 1   23   17    2 o   51.860   0.5904   52.590   0.8523   51.120   0.8174 1.472000 1.181000 
1 1 1   23   17    3 o   42.190   0.7057   42.030   0.9446   42.360   1.0490 -0.3345000 1.411000 
1 1 1   23   17    4 o   59.140   0.5874   59.110   0.7513   59.170   0.9032 -0.5708000E-01 1.175000 
1 1 1   23   17    5 o   66.300   0.5302   66.250   0.7538   66.350   0.7458 -0.9852000E-01 1.060000 
1 1 1   23   17    6 f   60.410   0.7042   61.160   0.8877   59.660   1.0930 1.500000 1.408000 
1 1 1   23   17    7 o  166.700   0.7849  166.800   1.1130  166.600   1.1070 0.2832000 1.570000 
1 1 1   23   17    8 o  114.100   0.5925  114.700   0.8454  113.500   0.8304 1.210000 1.185000 
1 1 1   23   17    9 o   85.470   0.5706   85.820   0.8781   85.110   0.7287 0.7132000 1.141000 
1 1 1   23   17   10 o   90.240   0.5734   91.160   0.8767   89.320   0.7392 1.840000 1.147000 
1 1 1   23   17   11 o   75.980   0.5085   75.400   0.7254   76.560   0.7128 -1.156000 1.017000 
1 1 1   23   17   12 o  135.000   0.6579  134.600   0.9296  135.500   0.9314 -0.9427000 1.316000 
1 1 1   23   17   13 o   76.470   0.4989   76.480   0.7052   76.460   0.7060 0.2296000E-01 0.9978000 
1 1 1   23   17   14 f   23.590   1.0060   24.320   1.3940   22.870   1.4500 1.444000 2.012000 
1 1 1   23   17   15 o   89.620   0.5184   90.230   0.7419   89.000   0.7243 1.234000 1.037000 
1 1 1   23   17   16 o   53.990   0.5663   54.620   0.7800   53.370   0.8211 1.253000 1.133000 
1 1 1   23   17   17 o   70.680   0.5676   71.140   0.7990   70.210   0.8065 0.9310000 1.135000 
1 1 1   23   17   18 o   36.300   0.6891   36.870   1.0130   35.730   0.9341 1.147000 1.378000 
1 1 1   23   17   19 o   70.830   0.4902   72.070   0.6996   69.590   0.6869 2.481000 0.9805000 
1 1 1   23   17   20 f   10.320   2.0350   11.280   2.8650   9.3580   2.8910 1.924000 4.070000 
1 1 1   23   17   21 o   75.060   0.4824   74.400   0.6791   75.710   0.6854 -1.314000 0.9649000 
1 1 1   23   17   22 o   64.430   0.4962   64.620   0.7107   64.250   0.6926 0.3702000 0.9924000 
1 1 1   23   17   23 o   6.6370   1.9390   8.0900   3.0070   5.1850   2.4480 2.905000 3.877000 
1 1 1   23   17   24 o   49.990   0.5705   50.340   0.7760   49.640   0.8364 0.6979000 1.141000 
1 1 1   23   17   25 f   35.170   0.6732   34.820   0.9969   35.520   0.9050 -0.7020000 1.346000 
1 1 1   23   17   26 o   44.090   0.5750   43.900   0.8342   44.290   0.7916 -0.3854000 1.150000 
1 1 1   23   17   27 o  103.700   0.5877  103.800   0.8911  103.500   0.7664 0.3574000 1.175000 
1 1 1   23   17   28 o   29.940   0.8196   30.910   1.1850   28.970   1.1330 1.937000 1.639000 
1 1 1   23   17   29 o   22.380   1.4360   20.470   2.1550   24.280   1.8980 -3.803000 2.871000 
1 1 1   23   17   30 o   23.800   0.9193   24.170   1.2850   23.440   1.3150 0.7257000 1.839000 
1 1 1   23   17   31 o   40.780   0.6659   38.410   1.0480   43.160   0.8218 -4.749000 1.332000 
1 1 1   23   17   32 f   11.880   1.8710   8.4060   3.0730   15.350   2.1370 -6.942000 3.743000 
1 1 1   23   17   33 o   42.110   0.6738   41.020   1.0430   43.200   0.8531 -2.185000 1.348000 
1 1 1   23   17   34 f   70.530   0.4980   70.300   0.7027   70.750   0.7058 -0.4523000 0.9960000 
1 1 1   23   17   35 o   6.4450   1.9370   7.6620   2.9870   5.2290   2.4670 2.433000 3.874000 
1 1 1   23   17   36 o   23.520   1.0020   23.460   1.4080   23.590   1.4250 -0.1268000 2.003000 
1 1 1   23   17   37 o   34.040   0.7434   35.690   1.0030   32.400   1.0980 3.289000 1.487000 
1 1 1   23   17   38 o   14.480   1.7240   14.410   2.4170   14.550   2.4580 -0.1382000 3.447000 
1 1 1   23   17   39 f   7.4690   2.0680   8.0250   3.0670   6.9130   2.7760 1.112000 4.137000 
1 1 1   23   17   40 o   30.870   0.7744   30.520   1.1630   31.210   1.0230 -0.6936000 1.549000 
1 1 1   23   17   41 f   28.660   0.8361   27.240   1.3040   30.080   1.0470 -2.848000 1.672000 
1 1 1   23   17   42 o   19.580   1.2330   20.750   1.7060   18.410   1.7810 2.334000 2.466000 
1 1 1   23   17   43 o   30.070   0.8247   30.880   1.1590   29.260   1.1730 1.627000 1.649000 
1 1 1   23   17   44 o   21.990   1.1230   25.400   1.3530   18.590   1.7940 6.815000 2.247000 
1 1 1   23   17   45 o   39.180   0.6536   39.020   0.9167   39.340   0.9318 -0.3197000 1.307000 
1 1 1   23   17   46 o   7.8800   2.0920   7.1930   2.9180   8.5670   2.9990 -1.374000 4.184000 
1 1 1   23   17   47 o   24.720   0.9225   23.450   1.3820   26.000   1.2230 -2.550000 1.845000 
1 1 1   23   17   48 o   10.460   2.0010   8.7220   2.9760   12.200   2.6740 -3.483000 4.001000 
1 1 1   23   17   49 o   17.500   1.5540   14.090   2.7350   20.900   1.4770 -6.814000 3.109000 
1 1 1   23   17   50 o   21.110   1.2110   19.410   1.9670   22.820   1.4120 -3.406000 2.422000 
1 1 1   23   17   51 o   16.460   1.3150   17.210   1.8570   15.720   1.8640 1.493000 2.631000 
1 1 1   23   17   52 o   8.2340   1.9080   11.250   2.9210   5.2180   2.4570 6.033000 3.817000 
1 1 1   23   17   53 o   10.810   2.0870   14.250   2.6970   7.3620   3.1850 6.888000 4.173000 
1 1 1   23   17   54 o   8.2810   2.0580   6.7990   2.8490   9.7640   2.9710 -2.965000 4.116000 
1 1 1   23   17   55 o   7.9780   1.9970   7.5280   2.8280   8.4290   2.8210 -0.9008000 3.995000 
1 1 1   23   17   56 o   6.4680   1.7830   4.8960   2.2800   8.0400   2.7420 -3.144000 3.566000 
1 1 1   23   18    0 o  228.000   1.4740  228.000   1.4740  228.000   1.4740 0.000000 0.000000 
1 1 1   23   18    1 o  132.600   0.6584  131.900   0.9278  133.300   0.9344 -1.371000 1.317000 
1 1 1   23   18    2 o  103.600   0.5686  102.000   0.8021  105.100   0.8062 -3.036000 1.137000 
1 1 1   23   18    3 o  129.200   0.6453  129.900   0.9139  128.600   0.9114 1.302000 1.291000 
1 1 1   23   18    4 o   81.480   0.5250   81.680   0.7571   81.270   0.7275 0.4120000 1.050000 
1 1 1   23   18    5 o   10.590   1.8380   5.8020   2.7020   15.370   2.4920 -9.571000 3.676000 
1 1 1   23   18    6 o   24.810   1.0560   23.880   1.5850   25.730   1.3950 -1.850000 2.111000 
1 1 1   23   18    7 o   36.760   0.7668   38.200   1.0400   35.320   1.1270 2.883000 1.534000 
1 1 1   23   18    8 o  189.600   0.8788  189.800   1.2440  189.400   1.2420 0.4285000 1.758000 
1 1 1   23   18    9 o   97.180   0.5478   97.420   0.7802   96.930   0.7692 0.4906000 1.096000 
1 1 1   23   18   10 f   65.190   0.5253   65.640   0.7548   64.750   0.7306 0.8839000 1.051000 
1 1 1   23   18   11 o  121.600   0.6164  121.800   0.8782  121.400   0.8652 0.4137000 1.233000 
1 1 1   23   18   12 o  122.700   0.6168  123.100   0.8776  122.200   0.8669 0.8853000 1.234000 
1 1 1   23   18   13 f  105.000   0.5568  105.200   0.7882  104.800   0.7867 0.4115000 1.114000 
1 1 1   23   18   14 o   9.3520   2.1690   8.4460   3.1120   10.260   3.0220 -1.812000 4.338000 
1 1 1   23   18   15 o   53.380   0.5297   53.820   0.7664   52.930   0.7314 0.8914000 1.059000 
1 1 1   23   18   16 o  100.000   0.5390  100.100   0.7685   99.870   0.7561 0.2570000 1.078000 
1 1 1   23   18   17 o   77.670   0.5043   78.590   0.7254   76.760   0.7007 1.827000 1.009000 
1 1 1   23   18   18 o   56.480   0.5133   55.620   0.7352   57.330   0.7165 -1.711000 1.027000 
1 1 1   23   18   19 f  112.500   0.5735  113.500   0.8201  111.600   0.8018 1.917000 1.147000 
1 1 1   23   18   20 o   65.010   0.4955   65.260   0.7223   64.760   0.6786 0.5012000 0.9911000 
1 1 1   23   18   21 o   62.710   0.4913   63.350   0.7073   62.070   0.6820 1.273000 0.9826000 
1 1 1   23   18   22 o   75.800   0.5311   75.300   0.7048   76.290   0.7947 -0.9893000 1.062000 
1 1 1   23   18   23 f   29.040   1.0170   29.070   1.3120   29.010   1.5530 0.6273000E-01 2.033000 
1 1 1   23   18   24 o   44.270   0.6205   44.600   0.9293   43.950   0.8224 0.6463000 1.241000 
1 1 1   23   18   25 o   74.110   0.5218   74.620   0.7940   73.590   0.6772 1.034000 1.044000 
1 1 1   23   18   26 o   24.600   0.9803   24.390   1.5110   24.810   1.2500 -0.4223000 1.961000 
1 1 1   23   18   27 o   46.200   0.5346   46.840   0.7389   45.570   0.7729 1.274000 1.069000 
1 1 1   23   18   28 o   12.080   1.9310   13.810   2.5910   10.350   2.8640 3.459000 3.863000 
1 1 1   23   18   29 o   17.070   1.4080   18.490   1.9360   15.650   2.0440 2.843000 2.816000 
1 1 1   23   18   30 o   23.370   0.9747   24.780   1.2780   21.960   1.4720 2.822000 1.949000 
1 1 1   23   18   31 o   24.950   0.9226   23.840   1.3480   26.060   1.2600 -2.213000 1.845000 
1 1 1   23   18   32 o   33.570   0.8443   33.530   1.2030   33.600   1.1850 -0.7175000E-01 1.689000 
1 1 1   23   18   33 f   38.510   0.6559   39.400   0.9147   37.620   0.9404 1.787000 1.312000 
1 1 1   23   18   34 o   40.730   0.6387   39.940   0.9056   41.520   0.9009 -1.582000 1.277000 
1 1 1   23   18   35 o   45.130   0.6031   45.470   0.8464   44.780   0.8592 0.6960000 1.206000 
1 1 1   23   18   36 o   17.220   1.3150   18.780   1.7750   15.650   1.9410 3.131000 2.630000 
1 1 1   23   18   37 o   8.7920   2.1330   8.8300   3.0700   8.7540   2.9620 0.7507000E-01 4.266000 
1 1 1   23   18   38 o   13.970   1.7270   15.480   2.2910   12.470   2.5860 3.003000 3.455000 
1 1 1   23   18   39 o   34.410   0.7368   35.220   1.0210   33.610   1.0630 1.608000 1.474000 
1 1 1   23   18   40 o   33.140   0.7665   32.890   1.0910   33.380   1.0770 -0.4897000 1.533000 
1 1 1   23   18   41 o   23.300   1.1000   24.450   1.4800   22.160   1.6260 2.283000 2.199000 
1 1 1   23   18   42 o   35.060   0.7495   33.860   1.0920   36.260   1.0270 -2.399000 1.499000 
1 1 1   23   18   43 o   17.810   1.4490   15.980   2.2890   19.640   1.7790 -3.659000 2.899000 
1 1 1   23   18   44 o   38.240   0.6862   38.320   0.9783   38.160   0.9625 0.1540000 1.372000 
1 1 1   23   18   45 o   7.7870   2.0900   8.3980   3.0120   7.1750   2.8970 1.224000 4.179000 
1 1 1   23   18   46 o   13.470   1.7460   14.690   2.3060   12.240   2.6230 2.458000 3.493000 
1 1 1   23   18   47 o   16.080   1.5120   16.460   2.2390   15.690   2.0330 0.7673000 3.025000 
1 1 1   23   18   48 o   10.160   1.9940   8.8650   2.9110   11.450   2.7260 -2.581000 3.988000 
1 1 1   23   18   49 o   10.790   2.0310   13.060   2.8350   8.5310   2.9080 4.528000 4.061000 
1 1 1   23   18   50 o   4.7110   1.5980   4.3950   2.1460   5.0270   2.3670 -0.6317000 3.195000 
1 1 1   23   18   51 o   12.240   1.7620   13.370   2.2920   11.110   2.6780 2.254000 3.525000 
1 1 1   23   18   52 o   11.960   2.0370   11.380   2.8900   12.540   2.8720 -1.161000 4.075000 
1 1 1   23   18   53 o   12.140   2.1110   15.130   2.5040   9.1440   3.3980 5.984000 4.221000 
1 1 1   23   18   54 o   7.6710   2.1080   8.0660   3.0580   7.2760   2.9030 0.7894000 4.217000 
1 1 1   23   18   55 o   6.2810   1.8760   6.0240   2.6140   6.5390   2.6920 -0.5153000 3.752000 
1 1 1   23   18   56 o   7.5870   1.9570   7.2240   2.7750   7.9500   2.7590 -0.7261000 3.913000 
1 1 1   23   19    0 o  190.800   1.2510  190.800   1.2510  190.800   1.2510 0.000000 0.000000 
1 1 1   23   19    1 o  139.700   0.7432  139.300   1.1270  140.200   0.9690 -0.9298000 1.486000 
1 1 1   23   19    2 o   90.850   0.5404   90.420   0.7682   91.270   0.7603 -0.8493000 1.081000 
1 1 1   23   19    3 o  157.100   0.7490  158.000   1.0670  156.300   1.0510 1.676000 1.498000 
1 1 1   23   19    4 o  148.600   0.7155  148.900   1.0140  148.200   1.0100 0.7630000 1.431000 
1 1 1   23   19    5 o   55.870   0.6287   56.340   0.7835   55.390   0.9834 0.9581000 1.257000 
1 1 1   23   19    6 o   68.250   0.5334   68.710   0.7508   67.800   0.7578 0.9096000 1.067000 
1 1 1   23   19    7 o   36.300   0.7251   36.560   1.0280   36.030   1.0230 0.5388000 1.450000 
1 1 1   23   19    8 o  162.700   0.7667  162.600   1.0850  162.800   1.0840 -0.2204000 1.533000 
1 1 1   23   19    9 o   71.450   0.5883   71.400   0.8222   71.500   0.8418 -0.9972000E-01 1.177000 
1 1 1   23   19   10 f   36.320   0.7020   35.340   0.9982   37.290   0.9874 -1.949000 1.404000 
1 1 1   23   19   11 o  143.200   0.6880  143.400   0.9748  143.100   0.9712 0.3458000 1.376000 
1 1 1   23   19   12 o   44.500   0.6197   45.750   0.8961   43.260   0.8562 2.482000 1.239000 
1 1 1   23   19   13 o  123.100   0.6157  124.400   0.8796  121.900   0.8616 2.439000 1.231000 
1 1 1   23   19   14 o   79.450   0.5059   80.480   0.7209   78.420   0.7101 2.066000 1.012000 
1 1 1   23   19   15 o   39.220   0.7259   38.700   0.9199   39.740   1.1230 -1.043000 1.452000 
1 1 1   23   19   16 o   96.570   0.5362   97.100   0.7621   96.040   0.7543 1.059000 1.072000 
1 1 1   23   19   17 o  103.600   0.5916  104.800   0.7869  102.400   0.8835 2.415000 1.183000 
1 1 1   23   19   18 o   34.160   0.7346   35.140   1.0250   33.190   1.0530 1.950000 1.469000 
1 1 1   23   19   19 o  141.400   0.6790  142.500   0.9701  140.300   0.9504 2.251000 1.358000 
1 1 1   23   19   20 o   71.740   0.4924   72.310   0.6924   71.160   0.7003 1.147000 0.9848000 
1 1 1   23   19   21 o   65.110   0.5778   67.460   0.8081   62.750   0.8262 4.702000 1.156000 
1 1 1   23   19   22 o   29.840   1.0200   29.750   1.3570   29.930   1.5240 -0.1727000 2.041000 
1 1 1   23   19   23 o   85.820   0.5452   86.120   0.8300   85.510   0.7073 0.6170000 1.090000 
1 1 1   23   19   24 o   59.800   0.4950   59.460   0.6893   60.140   0.7107 -0.6803000 0.9901000 
1 1 1   23   19   25 o   98.540   0.5321   98.690   0.7512   98.400   0.7539 0.2889000 1.064000 
1 1 1   23   19   26 o   20.240   1.1180   20.170   1.5810   20.320   1.5810 -0.1507000 2.235000 
1 1 1   23   19   27 f   22.650   1.0310   22.820   1.4510   22.470   1.4660 0.3552000 2.063000 
1 1 1   23   19   28 o   32.820   0.7427   33.470   1.0420   32.160   1.0590 1.310000 1.485000 
1 1 1   23   19   29 o   31.620   0.7602   31.470   1.0810   31.770   1.0690 -0.3019000 1.520000 
1 1 1   23   19   30 o   17.730   1.5270   19.620   1.9650   15.840   2.3370 3.777000 3.053000 
1 1 1   23   19   31 f   6.0210   1.8750   7.0080   2.8680   5.0340   2.4170 1.974000 3.751000 
1 1 1   23   19   32 o   39.170   0.7808   39.340   1.0910   38.990   1.1170 0.3533000 1.562000 
1 1 1   23   19   33 o   16.000   1.4510   14.710   2.2870   17.290   1.7860 -2.577000 2.902000 
1 1 1   23   19   34 o   65.800   0.4846   66.710   0.7213   64.890   0.6474 1.822000 0.9693000 
1 1 1   23   19   35 o   35.900   0.7111   36.050   0.9958   35.740   1.0150 0.3087000 1.422000 
1 1 1   23   19   36 o   30.660   0.8113   31.370   1.1310   29.940   1.1630 1.426000 1.623000 
1 1 1   23   19   37 o   37.880   0.6929   39.190   0.9577   36.570   1.0020 2.622000 1.386000 
1 1 1   23   19   38 o   55.590   0.5534   55.780   0.7790   55.400   0.7862 0.3820000 1.107000 
1 1 1   23   19   39 o   33.580   0.7935   34.290   1.0940   32.880   1.1500 1.411000 1.587000 
1 1 1   23   19   40 o   30.770   0.9823   28.760   1.4600   32.790   1.3140 -4.033000 1.965000 
1 1 1   23   19   41 o   15.440   1.6280   15.040   2.3470   15.840   2.2570 -0.7957000 3.256000 
1 1 1   23   19   42 o   9.4860   2.0320   6.9750   2.8960   12.000   2.8520 -5.022000 4.065000 
1 1 1   23   19   43 o   29.980   0.8481   33.280   1.0790   26.690   1.3090 6.584000 1.696000 
1 1 1   23   19   44 o   21.790   1.1140   21.760   1.5830   21.820   1.5690 -0.5932000E-01 2.229000 
1 1 1   23   19   45 o   11.370   2.0020   12.060   2.7550   10.670   2.9070 1.394000 4.005000 
1 1 1   23   19   46 o   11.360   2.0500   12.170   2.8310   10.560   2.9650 1.620000 4.100000 
1 1 1   23   19   47 o   25.370   0.9176   25.700   1.2970   25.040   1.2980 0.6609000 1.835000 
1 1 1   23   19   48 o   27.290   0.8492   27.530   1.1680   27.050   1.2330 0.4849000 1.698000 
1 1 1   23   19   49 f   8.3880   1.7560   4.7090   2.2590   12.070   2.6890 -7.358000 3.512000 
1 1 1   23   19   50 o   16.820   1.3490   16.280   2.0430   17.360   1.7620 -1.081000 2.698000 
1 1 1   23   19   51 o   15.290   1.4590   15.110   2.1390   15.470   1.9840 -0.3629000 2.917000 
1 1 1   23   19   52 o   13.860   1.7400   14.120   2.3080   13.590   2.6060 0.5314000 3.481000 
1 1 1   23   19   53 o   6.5430   1.9780   7.2500   2.9190   5.8360   2.6710 1.413000 3.957000 
1 1 1   23   19   54 o   8.4800   2.0270   6.4560   2.7600   10.500   2.9700 -4.048000 4.054000 
1 1 1   23   19   55 o   8.7610   1.6730   12.760   2.4650   4.7620   2.2610 7.998000 3.345000 
1 1 1   23   19   56 o   15.240   1.3960   13.570   2.2120   16.910   1.7020 -3.342000 2.791000 
1 1 1   23   20    0 o   15.790   2.5430   15.790   2.5430   15.790   2.5430 0.000000 0.000000 
1 1 1   23   20    1 o  131.900   0.6572  131.200   0.9247  132.600   0.9340 -1.342000 1.314000 
1 1 1   23   20    2 o   90.980   0.5454   91.230   0.7845   90.730   0.7578 0.5036000 1.091000 
1 1 1   23   20    3 o  125.500   0.6353  123.800   0.8874  127.100   0.9094 -3.287000 1.271000 
1 1 1   23   20    4 o   80.250   0.5284   80.090   0.7460   80.410   0.7486 -0.3127000 1.057000 
1 1 1   23   20    5 o  110.400   0.5816  109.300   0.8202  111.500   0.8248 -2.150000 1.163000 
1 1 1   23   20    6 o   94.490   0.5411   93.580   0.7714   95.400   0.7590 -1.820000 1.082000 
1 1 1   23   20    7 o   40.270   0.6816   41.060   0.9732   39.490   0.9546 1.575000 1.363000 
1 1 1   23   20    8 o  111.800   0.5846  112.200   0.8311  111.400   0.8223 0.8585000 1.169000 
1 1 1   23   20    9 o   28.730   0.8831   28.920   1.2740   28.550   1.2230 0.3610000 1.766000 
1 1 1   23   20   10 o   37.090   0.7025   37.390   1.0120   36.790   0.9748 0.6069000 1.405000 
1 1 1   23   20   11 o  163.600   0.7711  163.900   1.0930  163.400   1.0880 0.4616000 1.542000 
1 1 1   23   20   12 o   13.660   1.8790   12.870   2.7510   14.460   2.5620 -1.588000 3.759000 
1 1 1   23   20   13 o  134.700   0.7145  133.900   0.9228  135.400   1.0910 -1.452000 1.429000 
1 1 1   23   20   14 o   89.150   0.5220   88.660   0.7337   89.650   0.7428 -0.9864000 1.044000 
1 1 1   23   20   15 o   21.590   1.1480   19.540   1.7890   23.640   1.4400 -4.096000 2.297000 
1 1 1   23   20   16 o   60.720   0.5215   61.380   0.7518   60.050   0.7228 1.332000 1.043000 
1 1 1   23   20   17 o   54.250   0.5170   54.450   0.7229   54.060   0.7392 0.3955000 1.034000 
1 1 1   23   20   18 o   15.490   1.7760   14.300   2.9160   16.680   2.0270 -2.379000 3.551000 
1 1 1   23   20   19 f  122.800   0.6631  122.800   1.0040  122.800   0.8662 0.3644000E-01 1.326000 
1 1 1   23   20   20 o   12.480   1.9130   16.910   2.1410   8.0470   3.1710 8.867000 3.826000 
1 1 1   23   20   21 o   83.940   0.5460   84.950   0.7147   82.920   0.8256 2.035000 1.092000 
1 1 1   23   20   22 o   30.180   0.7739   29.480   1.1050   30.890   1.0840 -1.403000 1.548000 
1 1 1   23   20   23 o   11.210   1.9130   8.2660   3.0050   14.150   2.3690 -5.888000 3.827000 
1 1 1   23   20   24 o   53.240   0.5261   52.790   0.7330   53.690   0.7548 -0.9001000 1.052000 
1 1 1   23   20   25 o   85.830   0.5044   86.320   0.7108   85.340   0.7158 0.9745000 1.009000 
1 1 1   23   20   26 o   23.160   1.0020   23.630   1.3730   22.700   1.4600 0.9315000 2.004000 
1 1 1   23   20   27 o   4.6050   2.2250   4.6050   2.2250  ?   ?       ?      ? 
1 1 1   23   20   28 o   5.8300   1.8450   5.4740   2.5110   6.1860   2.7050 -0.7119000 3.690000 
1 1 1   23   20   29 o   43.050   0.5734   43.260   0.8513   42.840   0.7685 0.4239000 1.147000 
1 1 1   23   20   30 o   9.1440   2.1050   11.590   3.1570   6.6990   2.7850 4.888000 4.210000 
1 1 1   23   20   31 o   48.920   0.5860   49.020   0.9253   48.830   0.7192 0.1906000 1.172000 
1 1 1   23   20   32 o   8.8200   2.0510   10.800   3.0300   6.8370   2.7650 3.968000 4.102000 
1 1 1   23   20   33 o   75.270   0.5097   75.410   0.7164   75.130   0.7251 0.2741000 1.019000 
1 1 1   23   20   34 o   34.400   0.7464   34.810   1.0430   33.980   1.0680 0.8262000 1.493000 
1 1 1   23   20   35 o   9.9150   2.1300   11.710   2.9820   8.1230   3.0430 3.583000 4.261000 
1 1 1   23   20   36 o   24.550   1.0060   25.460   1.3760   23.640   1.4680 1.818000 2.012000 
1 1 1   23   20   37 o   45.350   0.6259   44.780   0.9118   45.920   0.8578 -1.137000 1.252000 
1 1 1   23   20   38 o   9.5210   2.1800   10.970   3.0720   8.0690   3.0940 2.905000 4.360000 
1 1 1   23   20   39 o   33.880   0.8967   33.630   1.2850   34.130   1.2510 -0.5008000 1.793000 
1 1 1   23   20   40 o   55.680   0.5936   54.080   0.8253   57.280   0.8534 -3.193000 1.187000 
1 1 1   23   20   41 o   20.390   1.2650   21.830   1.6500   18.940   1.9170 2.892000 2.530000 
1 1 1   23   20   42 o   25.820   1.0280   26.450   1.4820   25.190   1.4250 1.256000 2.056000 
1 1 1   23   20   43 o   26.100   0.9684   25.790   1.3780   26.400   1.3610 -0.6102000 1.937000 
1 1 1   23   20   44 f   31.550   0.8066   30.970   1.1600   32.130   1.1210 -1.162000 1.613000 
1 1 1   23   20   45 o   23.990   1.0030   23.930   1.4270   24.050   1.4110 -0.1118000 2.006000 
1 1 1   23   20   46 o   13.150   2.0620   8.5010   2.9910   17.810   2.8390 -9.304000 4.124000 
1 1 1   23   20   47 f   23.250   0.9873   22.990   1.4340   23.510   1.3580 -0.5261000 1.975000 
1 1 1   23   20   48 o   19.920   1.2940   21.710   1.8620   18.130   1.7970 3.585000 2.588000 
1 1 1   23   20   49 o   6.3890   1.9230   5.6070   2.5480   7.1710   2.8800 -1.564000 3.846000 
1 1 1   23   20   50 o   7.3540   1.9490   5.4800   2.5250   9.2280   2.9700 -3.747000 3.898000 
1 1 1   23   20   51 o   19.840   1.1170   18.970   1.6320   20.710   1.5260 -1.740000 2.234000 
1 1 1   23   20   52 o   12.870   1.8240   11.160   2.8290   14.570   2.3030 -3.407000 3.648000 
1 1 1   23   20   53 o   11.350   1.9750   9.2370   3.0530   13.460   2.5050 -4.218000 3.950000 
1 1 1   23   20   54 o   6.2220   1.8990   6.0750   2.6660   6.3700   2.7060 -0.2947000 3.799000 
1 1 1   23   20   55 o   7.5240   2.0390   7.5310   2.8880   7.5170   2.8790 0.1372000E-01 4.077000 
1 1 1   23   21    0 o   7.3390   3.0330   7.3390   3.0330   7.3390   3.0330 0.000000 0.000000 
1 1 1   23   21    1 o   47.260   0.7590   47.530   1.0410   46.980   1.1050 0.5518000 1.518000 
1 1 1   23   21    2 o   79.000   0.5307   78.550   0.7528   79.450   0.7483 -0.9089000 1.061000 
1 1 1   23   21    3 o   58.240   0.5684   57.500   0.8183   58.990   0.7890 -1.495000 1.137000 
1 1 1   23   21    4 o   28.100   0.9499   27.450   1.3350   28.740   1.3520 -1.288000 1.900000 
1 1 1   23   21    5 o   60.620   0.5553   60.410   0.7914   60.830   0.7792 -0.4203000 1.111000 
1 1 1   23   21    6 o   45.200   0.6292   45.220   0.8932   45.180   0.8864 0.3522000E-01 1.258000 
1 1 1   23   21    7 o   88.040   0.5702   88.620   0.7439   87.470   0.8644 1.147000 1.140000 
1 1 1   23   21    8 o   35.780   0.7412   35.820   1.0690   35.740   1.0270 0.8313000E-01 1.482000 
1 1 1   23   21    9 o   52.700   0.6857   53.550   0.9587   51.850   0.9806 1.705000 1.371000 
1 1 1   23   21   10 o   47.060   0.5965   46.720   0.8456   47.400   0.8415 -0.6802000 1.193000 
1 1 1   23   21   11 f  157.000   0.7456  156.500   1.0510  157.500   1.0580 -1.000000 1.491000 
1 1 1   23   21   12 o   42.320   0.6495   42.070   0.9179   42.580   0.9192 -0.5153000 1.299000 
1 1 1   23   21   13 o   35.080   0.7366   34.760   1.0550   35.410   1.0280 -0.6423000 1.473000 
1 1 1   23   21   14 o   29.310   0.9261   29.170   1.4140   29.460   1.1960 -0.2963000 1.852000 
1 1 1   23   21   15 o   56.270   0.5586   56.560   0.8310   55.970   0.7468 0.5951000 1.117000 
1 1 1   23   21   16 o   51.580   0.5346   50.610   0.7522   52.550   0.7598 -1.938000 1.069000 
1 1 1   23   21   17 o   56.020   0.5603   56.360   0.7212   55.670   0.8576 0.6928000 1.121000 
1 1 1   23   21   18 o   28.210   0.9243   30.250   1.3120   26.170   1.3020 4.079000 1.849000 
1 1 1   23   21   19 o   69.320   0.5641   67.080   0.7948   71.550   0.8007 -4.478000 1.128000 
1 1 1   23   21   20 o   77.930   0.5799   79.170   0.8000   76.700   0.8397 2.465000 1.160000 
1 1 1   23   21   21 o   23.410   1.0050   24.310   1.3150   22.500   1.5190 1.812000 2.010000 
1 1 1   23   21   22 o   41.650   0.6524   40.400   0.8553   42.890   0.9853 -2.488000 1.305000 
1 1 1   23   21   23 o   29.210   0.8166   28.940   1.1570   29.480   1.1520 -0.5443000 1.633000 
1 1 1   23   21   24 o   35.370   0.7011   35.250   0.9667   35.480   1.0160 -0.2308000 1.402000 
1 1 1   23   21   25 o   31.220   0.7187   31.770   1.0450   30.670   0.9868 1.103000 1.437000 
1 1 1   23   21   26 o   4.4660   1.5300   4.8030   2.2960   4.1290   2.0220 0.6745000 3.059000 
1 1 1   23   21   27 o   42.790   0.5501   43.020   0.8260   42.560   0.7269 0.4534000 1.100000 
1 1 1   23   21   28 o   63.740   0.4747   64.400   0.7033   63.090   0.6378 1.312000 0.9494000 
1 1 1   23   21   29 o   35.260   0.7788   34.210   1.2200   36.300   0.9686 -2.085000 1.558000 
1 1 1   23   21   30 o   27.790   0.9912   29.680   1.3030   25.890   1.4940 3.795000 1.982000 
1 1 1   23   21   31 o   32.100   0.7805   32.880   1.1080   31.310   1.0990 1.569000 1.561000 
1 1 1   23   21   32 o   29.750   0.8330   30.880   1.1740   28.620   1.1820 2.256000 1.666000 
1 1 1   23   21   33 f   52.640   0.5721   52.750   0.8151   52.530   0.8030 0.2220000 1.144000 
1 1 1   23   21   34 o   19.770   1.2690   20.460   1.6530   19.070   1.9250 1.396000 2.537000 
1 1 1   23   21   35 o   31.190   0.8145   31.570   1.1680   30.820   1.1360 0.7509000 1.629000 
1 1 1   23   21   36 o   17.140   1.4950   17.130   2.0560   17.150   2.1710 -0.2588000E-01 2.990000 
1 1 1   23   21   37 o   30.670   0.8648   30.180   1.2750   31.170   1.1690 -0.9931000 1.730000 
1 1 1   23   21   38 o   14.870   1.7570   15.090   2.4390   14.640   2.5310 0.4498000 3.515000 
1 1 1   23   21   39 o   46.720   0.6766   46.030   1.0160   47.420   0.8933 -1.390000 1.353000 
1 1 1   23   21   40 f   32.310   0.8353   31.870   1.2070   32.750   1.1550 -0.8811000 1.671000 
1 1 1   23   21   41 o   20.680   1.2160   17.650   1.9580   23.700   1.4440 -6.049000 2.433000 
1 1 1   23   21   42 o   8.3780   2.1690   7.4070   3.0860   9.3480   3.0480 -1.941000 4.338000 
1 1 1   23   21   43 f   26.720   0.9360   26.230   1.3590   27.220   1.2880 -0.9893000 1.872000 
1 1 1   23   21   44 o   19.990   1.2070   20.600   1.6650   19.390   1.7470 1.208000 2.413000 
1 1 1   23   21   45 o   28.250   0.8493   27.610   1.2370   28.890   1.1640 -1.275000 1.699000 
1 1 1   23   21   46 o   25.290   0.9246   25.920   1.2600   24.650   1.3540 1.278000 1.849000 
1 1 1   23   21   47 f   8.1020   1.9060   5.3670   2.4980   10.840   2.8800 -5.468000 3.813000 
1 1 1   23   21   48 o   39.430   0.6630   39.730   0.9393   39.140   0.9359 0.5953000 1.326000 
1 1 1   23   21   49 o   5.8560   1.8480   6.4190   2.7510   5.2930   2.4690 1.126000 3.697000 
1 1 1   23   21   50 o   14.920   1.5710   15.610   2.1930   14.230   2.2500 1.384000 3.142000 
1 1 1   23   21   51 o   9.1850   2.0690   9.6020   2.9200   8.7690   2.9310 0.8330000 4.138000 
1 1 1   23   21   52 o   6.5090   1.9650   6.1410   2.6810   6.8780   2.8740 -0.7363000 3.930000 
1 1 1   23   21   53 o   5.9290   1.8320   4.7150   2.2670   7.1430   2.8790 -2.428000 3.665000 
1 1 1   23   21   54 o   8.0290   2.0740   7.1680   2.8930   8.8910   2.9710 -1.723000 4.147000 
1 1 1   23   21   55 o   19.590   1.1640   18.740   1.7330   20.430   1.5550 -1.691000 2.328000 
1 1 1   23   22    0 o  106.800   0.8194  106.800   0.8194  106.800   0.8194 0.000000 0.000000 
1 1 1   23   22    1 o   42.920   0.6883   43.140   0.9532   42.700   0.9932 0.4458000 1.377000 
1 1 1   23   22    2 o   93.270   0.5502   93.210   0.7788   93.330   0.7773 -0.1137000 1.100000 
1 1 1   23   22    3 o  100.900   0.6558  101.300   0.9366  100.600   0.9182 0.7141000 1.312000 
1 1 1   23   22    4 o   50.310   0.5962   50.360   0.8518   50.270   0.8345 0.9427000E-01 1.192000 
1 1 1   23   22    5 o  134.100   0.6648  133.600   0.9376  134.700   0.9428 -1.113000 1.330000 
1 1 1   23   22    6 o   61.270   0.5514   61.820   0.7808   60.710   0.7789 1.116000 1.103000 
1 1 1   23   22    7 o   57.070   0.6506   56.540   0.8918   57.600   0.9475 -1.059000 1.301000 
1 1 1   23   22    8 o   20.910   1.3210   22.290   1.7870   19.530   1.9460 2.763000 2.642000 
1 1 1   23   22    9 o   41.970   0.6979   41.060   1.0540   42.890   0.9151 -1.826000 1.396000 
1 1 1   23   22   10 o   13.660   1.7800   14.940   2.1220   12.370   2.8570 2.576000 3.559000 
1 1 1   23   22   11 o   61.530   0.5258   61.320   0.7235   61.750   0.7631 -0.4229000 1.052000 
1 1 1   23   22   12 o   71.250   0.5092   71.960   0.7117   70.540   0.7284 1.418000 1.018000 
1 1 1   23   22   13 o   93.230   0.5284   93.570   0.7439   92.880   0.7505 0.6896000 1.057000 
1 1 1   23   22   14 o   9.1080   2.1380   7.7430   2.9890   10.470   3.0570 -2.729000 4.276000 
1 1 1   23   22   15 o   58.050   0.6022   54.630   0.8244   61.470   0.8782 -6.836000 1.204000 
1 1 1   23   22   16 o   18.960   1.2840   19.790   1.7130   18.120   1.9140 1.661000 2.569000 
1 1 1   23   22   17 o   28.480   1.0110   29.500   1.5750   27.450   1.2670 2.047000 2.022000 
1 1 1   23   22   18 o   46.260   0.5697   46.060   0.7788   46.460   0.8317 -0.4059000 1.139000 
1 1 1   23   22   19 o   31.830   0.6871   32.660   1.0090   31.010   0.9325 1.648000 1.374000 
1 1 1   23   22   20 o   74.370   0.4722   74.360   0.7051   74.390   0.6281 -0.3117000E-01 0.9443000 
1 1 1   23   22   21 o   17.470   1.2360   17.350   1.8420   17.590   1.6480 -0.2416000 2.472000 
1 1 1   23   22   22 o   20.960   1.0390   23.550   1.3510   18.370   1.5770 5.183000 2.077000 
1 1 1   23   22   23 o   26.520   0.8860   26.060   1.2960   26.970   1.2080 -0.9041000 1.772000 
1 1 1   23   22   24 o   6.7880   2.0160   6.5590   2.7970   7.0180   2.9050 -0.4582000 4.033000 
1 1 1   23   22   25 o   36.320   0.7269   35.550   0.9637   37.090   1.0880 -1.533000 1.454000 
1 1 1   23   22   26 o   22.720   1.0240   22.120   1.4640   23.310   1.4320 -1.191000 2.048000 
1 1 1   23   22   27 o   7.7110   2.1270   7.6820   2.9830   7.7400   3.0320 -0.5877000E-01 4.253000 
1 1 1   23   22   28 o   46.080   0.6933   45.330   1.0090   46.830   0.9510 -1.496000 1.387000 
1 1 1   23   22   29 o   71.360   0.5030   70.800   0.7045   71.930   0.7180 -1.131000 1.006000 
1 1 1   23   22   30 o   18.850   1.2580   18.830   1.7710   18.860   1.7870 -0.3872000E-01 2.516000 
1 1 1   23   22   31 o   9.4990   2.1270   8.1670   3.0110   10.830   3.0050 -2.664000 4.254000 
1 1 1   23   22   32 o   15.760   1.5890   15.540   2.3010   15.980   2.1930 -0.4338000 3.179000 
1 1 1   23   22   33 o   23.240   1.1050   23.280   1.5660   23.210   1.5590 0.7708000E-01 2.210000 
1 1 1   23   22   34 o   35.830   0.7532   35.540   1.0800   36.120   1.0510 -0.5807000 1.506000 
1 1 1   23   22   35 o   23.230   1.0920   23.910   1.5130   22.540   1.5750 1.365000 2.183000 
1 1 1   23   22   36 o   15.710   1.6260   15.080   2.3690   16.330   2.2270 -1.246000 3.251000 
1 1 1   23   22   37 o   17.890   1.4970   16.570   2.2980   19.220   1.9200 -2.647000 2.995000 
1 1 1   23   22   38 o   21.100   1.5250   19.990   2.0550   22.210   2.2540 -2.219000 3.050000 
1 1 1   23   22   39 o   17.230   1.6970   19.370   2.2320   15.080   2.5570 4.285000 3.394000 
1 1 1   23   22   40 o   13.240   1.9510   14.950   2.4240   11.530   3.0570 3.421000 3.901000 
1 1 1   23   22   41 o   32.300   0.9967   32.640   1.5640   31.950   1.2360 0.6908000 1.993000 
1 1 1   23   22   42 o   10.480   2.0650   12.710   2.7960   8.2630   3.0390 4.443000 4.129000 
1 1 1   23   22   43 o   26.300   0.9634   26.430   1.3280   26.180   1.3960 0.2459000 1.927000 
1 1 1   23   22   44 o   9.7860   2.1740   10.710   3.0140   8.8650   3.1340 1.842000 4.348000 
1 1 1   23   22   45 o   12.860   1.9290   13.410   2.6460   12.310   2.8090 1.104000 3.859000 
1 1 1   23   22   46 o   20.730   1.1470   20.660   1.6330   20.810   1.6120 -0.1480000 2.295000 
1 1 1   23   22   47 o   15.230   1.6180   16.990   1.9630   13.470   2.5730 3.518000 3.236000 
1 1 1   23   22   48 o   18.000   1.3510   19.550   1.7500   16.450   2.0590 3.100000 2.702000 
1 1 1   23   22   49 o   6.9950   2.0400   6.9990   2.8940   6.9900   2.8760 0.9356000E-02 4.080000 
1 1 1   23   22   50 o   7.7190   2.0800   6.5930   2.8270   8.8460   3.0520 -2.252000 4.160000 
1 1 1   23   22   51 o   10.870   2.0500   11.730   2.7920   10.020   3.0030 1.714000 4.101000 
1 1 1   23   22   52 o   11.250   1.9550   8.5320   3.0420   13.970   2.4560 -5.441000 3.910000 
1 1 1   23   22   53 o   5.7360   1.8310   5.5750   2.5450   5.8980   2.6340 -0.3223000 3.662000 
1 1 1   23   22   54 o   13.960   1.7050   14.290   2.3910   13.640   2.4320 0.6466000 3.410000 
1 1 1   23   23    0 o  263.200   2.3900  263.200   2.3900  263.200   2.3900 0.000000 0.000000 
1 1 1   23   23    1 o  106.000   0.8063  106.000   0.8063  106.000   0.8063 0.000000 0.000000 
1 1 1   23   23    2 o  143.400   0.9841  143.400   0.9841  143.400   0.9841 0.000000 0.000000 
1 1 1   23   23    3 o   26.800   1.1900   26.800   1.1900   26.800   1.1900 0.000000 0.000000 
1 1 1   23   23    4 o  118.600   0.7702  118.600   0.7702  118.600   0.7702 0.000000 0.000000 
1 1 1   23   23    5 o   16.580   1.9060   16.580   1.9060   16.580   1.9060 0.000000 0.000000 
1 1 1   23   23    6 o   30.370   1.0800   30.370   1.0800   30.370   1.0800 0.000000 0.000000 
1 1 1   23   23    7 o  167.600   0.9989  167.600   0.9989  167.600   0.9989 0.000000 0.000000 
1 1 1   23   23    8 o   18.550   1.7600   18.550   1.7600   18.550   1.7600 0.000000 0.000000 
1 1 1   23   23    9 o   16.240   1.9190   16.240   1.9190   16.240   1.9190 0.000000 0.000000 
1 1 1   23   23   10 o   16.560   1.8060   16.560   1.8060   16.560   1.8060 0.000000 0.000000 
1 1 1   23   23   11 o   53.940   0.6778   53.940   0.6778   53.940   0.6778 0.000000 0.000000 
1 1 1   23   23   12 o   89.890   0.6646   89.890   0.6646   89.890   0.6646 0.000000 0.000000 
1 1 1   23   23   13 o   88.280   0.7335   88.280   0.7335   88.280   0.7335 0.000000 0.000000 
1 1 1   23   23   14 o   21.330   1.6130   21.330   1.6130   21.330   1.6130 0.000000 0.000000 
1 1 1   23   23   15 o   48.830   0.9752   48.830   0.9752   48.830   0.9752 0.000000 0.000000 
1 1 1   23   23   16 o   55.600   0.9961   55.600   0.9961   55.600   0.9961 0.000000 0.000000 
1 1 1   23   23   17 f   21.730   1.4960   21.730   1.4960   21.730   1.4960 0.000000 0.000000 
1 1 1   23   23   18 o   15.190   2.2060   15.190   2.2060   15.190   2.2060 0.000000 0.000000 
1 1 1   23   23   19 o   5.8900   2.6030   5.8900   2.6030   5.8900   2.6030 0.000000 0.000000 
1 1 1   23   23   20 o   46.650   0.7971   46.650   0.7971   46.650   0.7971 0.000000 0.000000 
1 1 1   23   23   21 o   38.980   0.9167   38.980   0.9167   38.980   0.9167 0.000000 0.000000 
1 1 1   23   23   22 o   65.130   0.7008   65.130   0.7008   65.130   0.7008 0.000000 0.000000 
1 1 1   23   23   23 o   41.490   0.8617   41.490   0.8617   41.490   0.8617 0.000000 0.000000 
1 1 1   23   23   24 o   5.1410   2.4100   5.1410   2.4100   5.1410   2.4100 0.000000 0.000000 
1 1 1   23   23   25 o   9.9770   2.9010   9.9770   2.9010   9.9770   2.9010 0.000000 0.000000 
1 1 1   23   23   26 o   4.5340   2.2130   4.5340   2.2130   4.5340   2.2130 0.000000 0.000000 
1 1 1   23   23   27 o   52.670   0.7651   52.670   0.7651   52.670   0.7651 0.000000 0.000000 
1 1 1   23   23   28 o   44.040   0.8759   44.040   0.8759   44.040   0.8759 0.000000 0.000000 
1 1 1   23   23   29 o   54.120   0.7884   54.120   0.7884   54.120   0.7884 0.000000 0.000000 
1 1 1   23   23   30 o   25.960   1.3730   25.960   1.3730   25.960   1.3730 0.000000 0.000000 
1 1 1   23   23   31 o   7.8650   3.0890   7.8650   3.0890   7.8650   3.0890 0.000000 0.000000 
1 1 1   23   23   32 o   7.3430   3.0220   7.3430   3.0220   7.3430   3.0220 0.000000 0.000000 
1 1 1   23   23   33 o   61.230   0.7731   61.230   0.7731   61.230   0.7731 0.000000 0.000000 
1 1 1   23   23   34 o   39.880   0.9640   39.880   0.9640   39.880   0.9640 0.000000 0.000000 
1 1 1   23   23   35 o   8.4610   3.1160   8.4610   3.1160   8.4610   3.1160 0.000000 0.000000 
1 1 1   23   23   36 o   17.740   2.1550   17.740   2.1550   17.740   2.1550 0.000000 0.000000 
1 1 1   23   23   37 o   10.550   3.2450   10.550   3.2450   10.550   3.2450 0.000000 0.000000 
1 1 1   23   23   38 o   7.9180   3.2210   7.9180   3.2210   7.9180   3.2210 0.000000 0.000000 
1 1 1   23   23   39 o   8.2070   3.1060   8.2070   3.1060   8.2070   3.1060 0.000000 0.000000 
1 1 1   23   23   40 o   8.9320   3.2340   8.9320   3.2340   8.9320   3.2340 0.000000 0.000000 
1 1 1   23   23   41 o   5.9770   2.6880   5.9770   2.6880   5.9770   2.6880 0.000000 0.000000 
1 1 1   23   23   42 o   13.900   2.5430   13.900   2.5430   13.900   2.5430 0.000000 0.000000 
1 1 1   23   23   43 o   36.200   1.0650   36.200   1.0650   36.200   1.0650 0.000000 0.000000 
1 1 1   23   23   44 o   13.420   2.7260   13.420   2.7260   13.420   2.7260 0.000000 0.000000 
1 1 1   23   23   45 o   32.910   1.0770   32.910   1.0770   32.910   1.0770 0.000000 0.000000 
1 1 1   23   23   46 o   9.6670   3.0480   9.6670   3.0480   9.6670   3.0480 0.000000 0.000000 
1 1 1   23   23   47 o   9.7610   3.0980   9.7610   3.0980   9.7610   3.0980 0.000000 0.000000 
1 1 1   23   23   48 o   8.8240   3.0260   8.8240   3.0260   8.8240   3.0260 0.000000 0.000000 
1 1 1   23   23   49 o   14.540   2.4670   14.540   2.4670   14.540   2.4670 0.000000 0.000000 
1 1 1   23   23   50 o   11.580   3.2670   11.580   3.2670   11.580   3.2670 0.000000 0.000000 
1 1 1   23   23   51 o   5.7290   2.6130   5.7290   2.6130   5.7290   2.6130 0.000000 0.000000 
1 1 1   23   23   52 o   6.0740   2.6690   6.0740   2.6690   6.0740   2.6690 0.000000 0.000000 
1 1 1   23   23   53 o   16.590   1.9940   16.590   1.9940   16.590   1.9940 0.000000 0.000000 
1 1 1   23   23   54 o   23.600   1.4100   23.600   1.4100   23.600   1.4100 0.000000 0.000000 
1 1 1   24    0    0 o  161.300   1.5030  161.300   1.5030  161.300   1.5030 0.000000 0.000000 
1 1 1   24    0    1 o  126.700   0.8642  126.700   0.8642  126.700   0.8642 0.000000 0.000000 
1 1 1   24    0    2 o   37.320   0.7555   37.320   0.7555   37.320   0.7555 0.000000 0.000000 
1 1 1   24    0    3 o  106.800   0.7626  106.800   0.7626  106.800   0.7626 0.000000 0.000000 
1 1 1   24    0    4 o   88.340   0.6762   88.340   0.6762   88.340   0.6762 0.000000 0.000000 
1 1 1   24    0    5 o  119.900   0.8259  119.900   0.8259  119.900   0.8259 0.000000 0.000000 
1 1 1   24    0    6 o  177.900   1.1580  177.900   1.1580  177.900   1.1580 0.000000 0.000000 
1 1 1   24    0    7 o   99.110   0.7279   99.110   0.7279   99.110   0.7279 0.000000 0.000000 
1 1 1   24    0    8 o   24.800   1.1390   24.800   1.1390   24.800   1.1390 0.000000 0.000000 
1 1 1   24    0    9 o  246.800   1.5800  246.800   1.5800  246.800   1.5800 0.000000 0.000000 
1 1 1   24    0   10 o   82.690   0.6785   82.690   0.6785   82.690   0.6785 0.000000 0.000000 
1 1 1   24    0   11 o   80.270   0.6672   80.270   0.6672   80.270   0.6672 0.000000 0.000000 
1 1 1   24    0   12 o  184.000   1.1950  184.000   1.1950  184.000   1.1950 0.000000 0.000000 
1 1 1   24    0   13 o   83.100   0.6675   83.100   0.6675   83.100   0.6675 0.000000 0.000000 
1 1 1   24    0   14 o   46.200   0.7395   46.200   0.7395   46.200   0.7395 0.000000 0.000000 
1 1 1   24    0   15 o   68.950   0.6650   68.950   0.6650   68.950   0.6650 0.000000 0.000000 
1 1 1   24    0   16 o  187.500   1.2160  187.500   1.2160  187.500   1.2160 0.000000 0.000000 
1 1 1   24    0   17 o   99.200   0.7349   99.200   0.7349   99.200   0.7349 0.000000 0.000000 
1 1 1   24    0   18 o   70.620   0.6480   70.620   0.6480   70.620   0.6480 0.000000 0.000000 
1 1 1   24    0   19 o  134.900   0.9085  134.900   0.9085  134.900   0.9085 0.000000 0.000000 
1 1 1   24    0   20 o  173.100   1.1250  173.100   1.1250  173.100   1.1250 0.000000 0.000000 
1 1 1   24    0   21 o   28.110   0.9836   28.110   0.9836   28.110   0.9836 0.000000 0.000000 
1 1 1   24    0   22 o   69.890   0.6197   69.890   0.6197   69.890   0.6197 0.000000 0.000000 
1 1 1   24    0   23 o   7.1450   2.6710   7.1450   2.6710   7.1450   2.6710 0.000000 0.000000 
1 1 1   24    0   24 o   15.900   1.7050   15.900   1.7050   15.900   1.7050 0.000000 0.000000 
1 1 1   24    0   25 f   5.6600   2.4920   5.6600   2.4920   5.6600   2.4920 0.000000 0.000000 
1 1 1   24    0   26 o   19.560   1.3370   19.560   1.3370   19.560   1.3370 0.000000 0.000000 
1 1 1   24    0   27 o   47.970   0.6816   47.970   0.6816   47.970   0.6816 0.000000 0.000000 
1 1 1   24    0   28 o   4.4410   2.1270   4.4410   2.1270   4.4410   2.1270 0.000000 0.000000 
1 1 1   24    0   29 o   64.730   0.6486   64.730   0.6486   64.730   0.6486 0.000000 0.000000 
1 1 1   24    0   30 o   45.610   0.7033   45.610   0.7033   45.610   0.7033 0.000000 0.000000 
1 1 1   24    0   31 o   41.330   0.7649   41.330   0.7649   41.330   0.7649 0.000000 0.000000 
1 1 1   24    0   32 o   73.630   0.6568   73.630   0.6568   73.630   0.6568 0.000000 0.000000 
1 1 1   24    0   33 o   85.390   0.6864   85.390   0.6864   85.390   0.6864 0.000000 0.000000 
1 1 1   24    0   34 o   78.490   0.6750   78.490   0.6750   78.490   0.6750 0.000000 0.000000 
1 1 1   24    0   35 o   14.400   2.0290   14.400   2.0290   14.400   2.0290 0.000000 0.000000 
1 1 1   24    0   36 o   5.4710   2.4650   5.4710   2.4650   5.4710   2.4650 0.000000 0.000000 
1 1 1   24    0   37 o   20.680   1.4260   20.680   1.4260   20.680   1.4260 0.000000 0.000000 
1 1 1   24    0   38 o   5.1520   2.4000   5.1520   2.4000   5.1520   2.4000 0.000000 0.000000 
1 1 1   24    0   39 o   59.090   0.6858   59.090   0.6858   59.090   0.6858 0.000000 0.000000 
1 1 1   24    0   40 o   20.720   1.4390   20.720   1.4390   20.720   1.4390 0.000000 0.000000 
1 1 1   24    0   41 o   24.090   1.2820   24.090   1.2820   24.090   1.2820 0.000000 0.000000 
1 1 1   24    0   42 o   45.150   0.7900   45.150   0.7900   45.150   0.7900 0.000000 0.000000 
1 1 1   24    0   43 o   68.650   0.7941   68.650   0.7941   68.650   0.7941 0.000000 0.000000 
1 1 1   24    0   44 o   5.4550   2.5400   5.4550   2.5400   5.4550   2.5400 0.000000 0.000000 
1 1 1   24    0   45 o   25.370   1.1090   25.370   1.1090   25.370   1.1090 0.000000 0.000000 
1 1 1   24    0   46 o   59.640   0.6183   59.640   0.6183   59.640   0.6183 0.000000 0.000000 
1 1 1   24    0   47 o   11.580   2.3770   11.580   2.3770   11.580   2.3770 0.000000 0.000000 
1 1 1   24    0   48 o   17.980   1.6070   17.980   1.6070   17.980   1.6070 0.000000 0.000000 
1 1 1   24    0   49 o   14.910   1.8830   14.910   1.8830   14.910   1.8830 0.000000 0.000000 
1 1 1   24    0   50 o   4.3680   2.1070   4.3680   2.1070   4.3680   2.1070 0.000000 0.000000 
1 1 1   24    0   51 o   36.740   0.9633   36.740   0.9633   36.740   0.9633 0.000000 0.000000 
1 1 1   24    0   52 o   12.730   2.2210   12.730   2.2210   12.730   2.2210 0.000000 0.000000 
1 1 1   24    0   53 f   14.840   2.1350   14.840   2.1350   14.840   2.1350 0.000000 0.000000 
1 1 1   24    0   54 o   6.4220   2.5180   6.4220   2.5180   6.4220   2.5180 0.000000 0.000000 
1 1 1   24    0   55 o   6.0440   2.4260   6.0440   2.4260   6.0440   2.4260 0.000000 0.000000 
1 1 1   24    0   56 o   11.630   2.4060   11.630   2.4060   11.630   2.4060 0.000000 0.000000 
1 1 1   24    0   57 o   4.7270   2.2590   4.7270   2.2590   4.7270   2.2590 0.000000 0.000000 
1 1 1   24    0   58 o   6.4060   2.7240   6.4060   2.7240   6.4060   2.7240 0.000000 0.000000 
1 1 1   24    0   59 o   4.8790   2.2740   4.8790   2.2740   4.8790   2.2740 0.000000 0.000000 
1 1 1   24    1    0 f  200.900   1.2980  200.900   1.2980  200.900   1.2980 0.000000 0.000000 
1 1 1   24    1    1 o  139.100   0.6594  139.100   0.9330  139.100   0.9321 -0.3714000E-01 1.319000 
1 1 1   24    1    2 o  164.000   0.7608  164.300   1.0770  163.600   1.0750 0.6544000 1.522000 
1 1 1   24    1    3 o   91.230   0.4932   91.350   0.6996   91.100   0.6952 0.2535000 0.9863000 
1 1 1   24    1    4 o  108.700   0.5434  108.600   0.7682  108.700   0.7689 -0.5845000E-01 1.087000 
1 1 1   24    1    5 o   23.280   0.7765   23.490   1.0600   23.070   1.1350 0.4258000 1.553000 
1 1 1   24    1    6 o  164.300   0.7614  163.800   1.0740  164.800   1.0800 -0.9660000 1.523000 
1 1 1   24    1    7 o  221.300   1.0050  222.100   1.4260  220.400   1.4160 1.615000 2.010000 
1 1 1   24    1    8 o   44.610   0.5062   44.450   0.7075   44.780   0.7241 -0.3291000 1.012000 
1 1 1   24    1    9 o   80.910   0.4734   81.970   0.6742   79.840   0.6648 2.126000 0.9468000 
1 1 1   24    1   10 o   92.630   0.5009   92.430   0.7087   92.820   0.7080 -0.3847000 1.002000 
1 1 1   24    1   11 o   69.880   0.4615   69.100   0.6488   70.660   0.6564 -1.563000 0.9229000 
1 1 1   24    1   12 o  164.300   0.7621  164.100   1.0770  164.500   1.0790 -0.3411000 1.524000 
1 1 1   24    1   13 o  130.900   0.6286  130.700   0.8875  131.100   0.8904 -0.4402000 1.257000 
1 1 1   24    1   14 o   93.970   0.5061   93.870   0.7154   94.070   0.7159 -0.1991000 1.012000 
1 1 1   24    1   15 o  156.900   0.7330  157.100   1.0370  156.700   1.0370 0.3308000 1.466000 
1 1 1   24    1   16 o  230.100   1.0430  229.800   1.4740  230.300   1.4770 -0.5020000 2.087000 
1 1 1   24    1   17 o  109.000   0.5506  109.500   0.7796  108.500   0.7778 1.008000 1.101000 
1 1 1   24    1   18 o  126.900   0.6129  127.200   0.8683  126.700   0.8652 0.5040000 1.226000 
1 1 1   24    1   19 o   24.450   0.9540   26.170   1.2500   22.730   1.4410 3.441000 1.908000 
1 1 1   24    1   20 o  142.700   0.6702  142.300   0.9454  143.100   0.9501 -0.8323000 1.340000 
1 1 1   24    1   21 o   42.750   0.5049   42.970   0.7157   42.530   0.7124 0.4444000 1.010000 
1 1 1   24    1   22 o   33.560   0.5854   34.040   0.8265   33.080   0.8294 0.9617000 1.171000 
1 1 1   24    1   23 o   75.210   0.4482   74.710   0.6378   75.710   0.6300 -1.009000 0.8965000 
1 1 1   24    1   24 o   48.740   0.4683   48.680   0.6685   48.800   0.6560 -0.1187000 0.9366000 
1 1 1   24    1   25 o  102.100   0.5195  101.900   0.7327  102.300   0.7367 -0.3427000 1.039000 
1 1 1   24    1   26 o   52.530   0.4558   52.790   0.6365   52.270   0.6526 0.5283000 0.9116000 
1 1 1   24    1   27 o   28.540   0.6847   27.910   0.9773   29.170   0.9591 -1.260000 1.369000 
1 1 1   24    1   28 f   25.570   0.7692   26.100   1.0660   25.050   1.1090 1.046000 1.538000 
1 1 1   24    1   29 o   51.920   0.4739   52.600   0.6637   51.240   0.6768 1.360000 0.9479000 
1 1 1   24    1   30 o   11.480   1.7120   9.5790   2.6850   13.380   2.1260 -3.801000 3.425000 
1 1 1   24    1   31 o  127.600   0.6174  128.000   0.8752  127.200   0.8711 0.7669000 1.235000 
1 1 1   24    1   32 o   65.320   0.4594   65.640   0.6519   65.000   0.6475 0.6477000 0.9188000 
1 1 1   24    1   33 o   36.020   0.6029   36.280   0.8481   35.760   0.8572 0.5125000 1.206000 
1 1 1   24    1   34 o   58.460   0.4994   59.030   0.6598   57.900   0.7498 1.130000 0.9988000 
1 1 1   24    1   35 o   31.900   0.6523   33.010   0.9043   30.790   0.9402 2.226000 1.305000 
1 1 1   24    1   36 o   18.770   1.1080   19.420   1.5320   18.120   1.6010 1.305000 2.216000 
1 1 1   24    1   37 o   42.530   0.6010   43.470   0.8984   41.590   0.7985 1.876000 1.202000 
1 1 1   24    1   38 o   38.770   0.6006   38.430   0.8478   39.100   0.8511 -0.6640000 1.201000 
1 1 1   24    1   39 o   40.220   0.5840   40.950   0.8310   39.490   0.8206 1.459000 1.168000 
1 1 1   24    1   40 o   18.340   1.1790   18.530   1.6630   18.160   1.6710 0.3754000 2.358000 
1 1 1   24    1   41 o   45.630   0.5469   44.980   0.7701   46.280   0.7767 -1.296000 1.094000 
1 1 1   24    1   42 o   29.510   0.7714   28.680   1.0960   30.350   1.0860 -1.667000 1.543000 
1 1 1   24    1   43 o   41.520   0.6079   41.360   0.8588   41.680   0.8606 -0.3194000 1.216000 
1 1 1   24    1   44 o   8.3120   2.0430   8.9410   2.9710   7.6840   2.8070 1.257000 4.087000 
1 1 1   24    1   45 o   12.400   1.6910   14.250   2.1920   10.550   2.5760 3.701000 3.383000 
1 1 1   24    1   46 o   37.890   0.6118   37.470   0.8582   38.300   0.8722 -0.8367000 1.224000 
1 1 1   24    1   47 o   5.5430   1.7350   6.1100   2.5690   4.9760   2.3330 1.134000 3.470000 
1 1 1   24    1   48 o   11.070   1.7750   10.420   2.4970   11.720   2.5240 -1.303000 3.551000 
1 1 1   24    1   49 o   6.3830   1.8590   5.8990   2.5450   6.8670   2.7120 -0.9679000 3.719000 
1 1 1   24    1   50 o   10.110   1.8480   11.300   2.4630   8.9130   2.7550 2.388000 3.696000 
1 1 1   24    1   51 o   25.220   0.7860   25.200   1.1140   25.230   1.1090 -0.2630000E-01 1.572000 
1 1 1   24    1   52 o   3.8880   1.9220   3.8880   1.9220  ?   ?       ?      ? 
1 1 1   24    1   53 o   6.4240   1.8320   8.0530   2.8660   4.7940   2.2830 3.258000 3.664000 
1 1 1   24    1   54 o   15.160   1.2920   17.080   1.8590   13.250   1.7950 3.827000 2.584000 
1 1 1   24    1   55 o   7.8470   1.8500   6.6380   2.7980   9.0570   2.4210 -2.419000 3.700000 
1 1 1   24    1   56 o   9.2670   1.8570   11.610   2.7330   6.9240   2.5140 4.687000 3.713000 
1 1 1   24    1   57 o   7.3040   1.7100   10.550   2.8170   4.0620   1.9370 6.483000 3.419000 
1 1 1   24    1   58 o   11.530   1.7940   12.850   2.1090   10.220   2.9030 2.634000 3.588000 
1 1 1   24    1   59 o   8.0960   1.5930   4.2680   2.0360   11.920   2.4490 -7.656000 3.185000 
1 1 1   24    2    0 o   77.930   0.6554   77.930   0.6554   77.930   0.6554 0.000000 0.000000 
1 1 1   24    2    1 o  122.700   0.5954  122.000   0.8382  123.300   0.8457 -1.334000 1.191000 
1 1 1   24    2    2 o  185.100   0.8497  184.700   1.1990  185.500   1.2050 -0.8560000 1.699000 
1 1 1   24    2    3 o  103.000   0.5279  103.200   0.7499  102.700   0.7431 0.5339000 1.056000 
1 1 1   24    2    4 o   79.470   0.4652   79.620   0.6571   79.310   0.6588 0.3158000 0.9304000 
1 1 1   24    2    5 f  133.900   0.6385  133.100   0.8971  134.700   0.9087 -1.596000 1.277000 
1 1 1   24    2    6 o  110.000   0.5474  108.700   0.7641  111.300   0.7840 -2.662000 1.095000 
1 1 1   24    2    7 o   74.690   0.4519   75.080   0.6344   74.300   0.6438 0.7821000 0.9039000 
1 1 1   24    2    8 o  172.700   0.7974  171.800   1.1220  173.600   1.1340 -1.822000 1.595000 
1 1 1   24    2    9 o   98.050   0.5153   98.030   0.7287   98.060   0.7288 -0.3069000E-01 1.031000 
1 1 1   24    2   10 o   93.770   0.5024   93.550   0.7093   93.980   0.7118 -0.4348000 1.005000 
1 1 1   24    2   11 o  194.100   0.8889  195.000   1.2620  193.300   1.2520 1.679000 1.778000 
1 1 1   24    2   12 o  188.300   0.8633  188.600   1.2220  188.100   1.2190 0.5199000 1.727000 
1 1 1   24    2   13 o  113.300   0.6099  113.700   0.9233  113.000   0.7970 0.7067000 1.220000 
1 1 1   24    2   14 o   56.180   0.5224   57.260   0.6730   55.100   0.7993 2.158000 1.045000 
1 1 1   24    2   15 o   91.400   0.5000   91.900   0.7123   90.900   0.7020 0.9947000 1.000000 
1 1 1   24    2   16 o  231.100   1.0480  231.000   1.4810  231.300   1.4830 -0.2618000 2.096000 
1 1 1   24    2   17 o  194.400   0.8890  195.000   1.2620  193.800   1.2530 1.275000 1.778000 
1 1 1   24    2   18 o  118.800   0.5842  118.500   0.8257  119.100   0.8267 -0.5669000 1.168000 
1 1 1   24    2   19 o   86.740   0.4840   86.530   0.6843   86.940   0.6847 -0.4119000 0.9680000 
1 1 1   24    2   20 o   74.190   0.4936   75.510   0.7528   72.860   0.6387 2.654000 0.9872000 
1 1 1   24    2   21 o   74.770   0.4539   74.960   0.6393   74.580   0.6447 0.3896000 0.9079000 
1 1 1   24    2   22 o   18.250   1.0830   17.430   1.5660   19.080   1.4960 -1.651000 2.166000 
1 1 1   24    2   23 o   31.150   0.6428   29.670   0.9457   32.630   0.8708 -2.958000 1.286000 
1 1 1   24    2   24 o   6.9140   1.8860   6.9240   2.6550   6.9050   2.6800 0.1851000E-01 3.772000 
1 1 1   24    2   25 o   34.610   0.5776   34.630   0.8057   34.590   0.8278 0.4384000E-01 1.155000 
1 1 1   24    2   26 o   46.340   0.4944   46.520   0.7026   46.160   0.6957 0.3600000 0.9887000 
1 1 1   24    2   27 o   67.600   0.4469   67.840   0.6281   67.360   0.6360 0.4842000 0.8939000 
1 1 1   24    2   28 o   57.420   0.4507   57.350   0.6409   57.500   0.6339 -0.1497000 0.9014000 
1 1 1   24    2   29 o   19.160   1.0170   18.970   1.4350   19.350   1.4420 -0.3860000 2.035000 
1 1 1   24    2   30 o   20.160   0.9917   19.110   1.4810   21.200   1.3190 -2.090000 1.983000 
1 1 1   24    2   31 o   55.590   0.4632   54.410   0.6567   56.770   0.6533 -2.361000 0.9263000 
1 1 1   24    2   32 o   70.140   0.4618   70.640   0.6530   69.640   0.6532 0.9995000 0.9237000 
1 1 1   24    2   33 o   47.740   0.4973   47.820   0.6968   47.660   0.7098 0.1540000 0.9947000 
1 1 1   24    2   34 o   52.170   0.4837   51.520   0.6825   52.810   0.6856 -1.285000 0.9674000 
1 1 1   24    2   35 o   36.970   0.5874   38.570   0.8046   35.360   0.8561 3.204000 1.175000 
1 1 1   24    2   36 o   18.310   1.1330   19.090   1.5150   17.530   1.6850 1.554000 2.266000 
1 1 1   24    2   37 o   32.060   0.6790   32.650   0.9587   31.480   0.9619 1.175000 1.358000 
1 1 1   24    2   38 o   44.400   0.5424   44.220   0.7668   44.580   0.7672 -0.3622000 1.085000 
1 1 1   24    2   39 o   53.670   0.4991   53.340   0.7092   53.990   0.7024 -0.6493000 0.9981000 
1 1 1   24    2   40 o   58.430   0.4847   58.900   0.6854   57.960   0.6856 0.9432000 0.9694000 
1 1 1   24    2   41 o   54.100   0.5264   53.000   0.8285   55.190   0.6496 -2.197000 1.053000 
1 1 1   24    2   42 o   35.980   0.6310   35.440   0.9291   36.520   0.8540 -1.084000 1.262000 
1 1 1   24    2   43 o   35.200   0.6893   35.630   0.9383   34.770   1.0100 0.8638000 1.379000 
1 1 1   24    2   44 o   21.530   1.0290   20.610   1.4820   22.450   1.4270 -1.832000 2.057000 
1 1 1   24    2   45 o   11.930   1.8330   13.450   2.3240   10.420   2.8350 3.028000 3.666000 
1 1 1   24    2   46 o   18.050   1.1770   16.410   1.7950   19.700   1.5230 -3.289000 2.354000 
1 1 1   24    2   47 o   25.990   0.8180   25.550   1.1680   26.430   1.1450 -0.8781000 1.636000 
1 1 1   24    2   48 o   5.0760   1.6460   5.1410   2.3180   5.0100   2.3380 0.1313000 3.292000 
1 1 1   24    2   49 o   18.750   1.0140   17.660   1.4490   19.840   1.4180 -2.185000 2.027000 
1 1 1   24    2   50 o   24.940   0.7615   25.090   1.0210   24.800   1.1300 0.2846000 1.523000 
1 1 1   24    2   51 f   20.500   0.9386   21.060   1.2660   19.940   1.3860 1.119000 1.877000 
1 1 1   24    2   52 o   4.8930   1.6960   6.0920   2.8500   3.6940   1.8400 2.398000 3.393000 
1 1 1   24    2   53 o   6.1390   1.9860   7.0460   3.0900   5.2330   2.4950 1.813000 3.972000 
1 1 1   24    2   54 o   12.130   1.8530   10.880   3.2630   13.380   1.7590 -2.498000 3.707000 
1 1 1   24    2   55 o   10.390   1.9020   10.170   3.0030   10.620   2.3360 -0.4571000 3.804000 
1 1 1   24    2   56 o   18.290   0.9837   19.560   1.4570   17.020   1.3220 2.543000 1.967000 
1 1 1   24    2   57 o   9.0200   1.6930   8.1800   2.4480   9.8610   2.3380 -1.681000 3.385000 
1 1 1   24    2   58 o   12.540   1.2960   14.930   1.4630   10.140   2.1390 4.795000 2.591000 
1 1 1   24    2   59 o   5.0480   1.7060   5.5680   2.6290   4.5290   2.1730 1.039000 3.411000 
1 1 1   24    3    0 o   22.090   1.2410   22.090   1.2410   22.090   1.2410 0.000000 0.000000 
1 1 1   24    3    1 o  145.100   0.6854  145.200   0.9700  144.900   0.9688 0.3308000 1.371000 
1 1 1   24    3    2 o  170.300   0.7884  169.500   1.1090  171.100   1.1200 -1.631000 1.577000 
1 1 1   24    3    3 o  233.600   1.0590  233.500   1.4970  233.800   1.4990 -0.2717000 2.119000 
1 1 1   24    3    4 o   48.510   0.4930   48.170   0.7060   48.840   0.6885 -0.6660000 0.9861000 
1 1 1   24    3    5 o  121.400   0.5919  121.300   0.8352  121.400   0.8388 -0.1165000 1.184000 
1 1 1   24    3    6 o  110.900   0.5512  110.500   0.7755  111.200   0.7835 -0.7116000 1.102000 
1 1 1   24    3    7 o  100.300   0.5164  100.100   0.7272  100.500   0.7334 -0.3448000 1.033000 
1 1 1   24    3    8 o  202.700   0.9250  202.100   1.3040  203.200   1.3120 -1.107000 1.850000 
1 1 1   24    3    9 o   58.790   0.4645   58.600   0.6604   58.980   0.6535 -0.3798000 0.9291000 
1 1 1   24    3   10 o   77.590   0.4687   77.830   0.6608   77.350   0.6650 0.4780000 0.9375000 
1 1 1   24    3   11 o   41.830   0.5442   42.410   0.7644   41.240   0.7748 1.173000 1.088000 
1 1 1   24    3   12 o  177.800   0.8190  176.900   1.1530  178.800   1.1640 -1.843000 1.638000 
1 1 1   24    3   13 o   62.300   0.5500   62.090   0.7849   62.500   0.7705 -0.4057000 1.100000 
1 1 1   24    3   14 o   59.230   0.4692   59.480   0.6607   58.980   0.6665 0.4997000 0.9384000 
1 1 1   24    3   15 o   42.550   0.5519   42.960   0.7960   42.140   0.7646 0.8218000 1.104000 
1 1 1   24    3   16 o  127.300   0.6158  126.400   0.8658  128.100   0.8758 -1.668000 1.232000 
1 1 1   24    3   17 o  298.200   1.3420  297.900   1.8960  298.500   1.8990 -0.5628000 2.683000 
1 1 1   24    3   18 o  163.900   0.7616  163.700   1.0760  164.200   1.0790 -0.5345000 1.523000 
1 1 1   24    3   19 o  154.700   0.7226  153.800   1.0160  155.600   1.0280 -1.807000 1.445000 
1 1 1   24    3   20 o   96.790   0.5818   97.700   0.8364   95.870   0.8090 1.833000 1.164000 
1 1 1   24    3   21 o   85.010   0.4705   84.360   0.6620   85.660   0.6689 -1.302000 0.9411000 
1 1 1   24    3   22 o   45.470   0.4952   44.980   0.7090   45.960   0.6916 -0.9777000 0.9904000 
1 1 1   24    3   23 o   47.300   0.4871   47.310   0.6963   47.290   0.6814 0.1624000E-01 0.9742000 
1 1 1   24    3   24 o   54.290   0.4571   53.430   0.6463   55.150   0.6464 -1.713000 0.9141000 
1 1 1   24    3   25 o   54.070   0.4608   53.830   0.6523   54.310   0.6510 -0.4851000 0.9216000 
1 1 1   24    3   26 o   90.600   0.4861   90.060   0.6866   91.140   0.6882 -1.079000 0.9721000 
1 1 1   24    3   27 o   74.620   0.4514   74.000   0.6321   75.230   0.6447 -1.223000 0.9028000 
1 1 1   24    3   28 o   41.650   0.5702   40.400   0.8712   42.900   0.7360 -2.497000 1.140000 
1 1 1   24    3   29 o   15.210   1.4520   16.330   1.7390   14.100   2.3260 2.232000 2.904000 
1 1 1   24    3   30 o   40.810   0.5361   40.840   0.7463   40.780   0.7698 0.6434000E-01 1.072000 
1 1 1   24    3   31 o   28.960   0.7121   28.730   1.0210   29.200   0.9932 -0.4673000 1.424000 
1 1 1   24    3   32 o   68.690   0.4612   68.830   0.6475   68.550   0.6570 0.2767000 0.9225000 
1 1 1   24    3   33 f   14.330   1.4590   14.490   2.0600   14.180   2.0650 0.3020000 2.917000 
1 1 1   24    3   34 o   12.090   1.7460   14.170   2.0750  10.0000   2.8100 4.167000 3.493000 
1 1 1   24    3   35 o   37.940   0.5811   37.830   0.8186   38.040   0.8250 -0.2098000 1.162000 
1 1 1   24    3   36 o   14.650   1.4170   13.640   2.1190   15.650   1.8830 -2.008000 2.834000 
1 1 1   24    3   37 o   26.900   0.7998   27.030   1.1310   26.760   1.1310 0.2722000 1.600000 
1 1 1   24    3   38 o   23.470   0.9059   23.790   1.2700   23.140   1.2930 0.6524000 1.812000 
1 1 1   24    3   39 o   45.720   0.5193   46.240   0.7692   45.190   0.6979 1.052000 1.039000 
1 1 1   24    3   40 o   42.780   0.5393   42.860   0.7904   42.690   0.7340 0.1714000 1.079000 
1 1 1   24    3   41 o   58.170   0.5004   57.690   0.7124   58.640   0.7028 -0.9524000 1.001000 
1 1 1   24    3   42 o   45.990   0.5595   46.530   0.7727   45.450   0.8094 1.077000 1.119000 
1 1 1   24    3   43 o   28.890   0.8087   29.980   1.0830   27.810   1.2010 2.171000 1.617000 
1 1 1   24    3   44 f   26.090   0.8758   25.090   1.2670   27.080   1.2090 -1.987000 1.752000 
1 1 1   24    3   45 o   28.040   0.7990   29.110   1.0580   26.970   1.1980 2.145000 1.598000 
1 1 1   24    3   46 o   14.800   1.4640   14.510   2.0990   15.080   2.0430 -0.5694000 2.929000 
1 1 1   24    3   47 o   45.540   0.5386   45.810   0.7494   45.280   0.7737 0.5374000 1.077000 
1 1 1   24    3   48 o   33.500   0.6564   34.130   0.8931   32.880   0.9622 1.246000 1.313000 
1 1 1   24    3   49 o   22.810   0.8554   21.940   1.2140   23.680   1.2050 -1.732000 1.711000 
1 1 1   24    3   50 o   18.520   1.2130   19.800   1.8320   17.230   1.5890 2.571000 2.425000 
1 1 1   24    3   51 o   20.380   0.9953   20.100   1.4800   20.650   1.3310 -0.5540000 1.991000 
1 1 1   24    3   52 o   7.9390   3.0420   7.9390   3.0420  ?   ?       ?      ? 
1 1 1   24    3   53 o   7.9530   2.0090   11.410   3.3770   4.4980   2.1790 6.909000 4.018000 
1 1 1   24    3   54 o   7.0240   1.9120   7.1560   2.8590   6.8930   2.5400 0.2637000 3.824000 
1 1 1   24    3   55 o   13.120   1.4130   13.850   2.1580   12.380   1.8250 1.474000 2.826000 
1 1 1   24    3   56 o   12.150   1.5070   12.870   1.9620   11.420   2.2870 1.449000 3.013000 
1 1 1   24    3   57 o   6.4000   1.7300   5.8780   2.3990   6.9210   2.4930 -1.043000 3.460000 
1 1 1   24    3   58 o   6.3520   1.6240   8.0000   2.4560   4.7050   2.1250 3.295000 3.248000 
1 1 1   24    3   59 o   8.1120   2.0290   9.1520   3.2690   7.0720   2.4050 2.081000 4.058000 
1 1 1   24    4    0 o   65.150   0.6564   65.150   0.6564   65.150   0.6564 0.000000 0.000000 
1 1 1   24    4    1 o   95.150   0.5013   95.310   0.7094   94.990   0.7085 0.3133000 1.003000 
1 1 1   24    4    2 o  167.800   0.7791  167.900   1.1030  167.700   1.1010 0.2203000 1.558000 
1 1 1   24    4    3 o  155.100   0.7255  156.100   1.0330  154.200   1.0190 1.918000 1.451000 
1 1 1   24    4    4 o   57.830   0.4468   58.390   0.6312   57.280   0.6325 1.108000 0.8936000 
1 1 1   24    4    5 o  114.000   0.5648  113.800   0.7971  114.100   0.8003 -0.3285000 1.130000 
1 1 1   24    4    6 o  137.500   0.6540  137.200   0.9213  137.900   0.9284 -0.7210000 1.308000 
1 1 1   24    4    7 o   62.120   0.4568   61.720   0.6328   62.510   0.6589 -0.7841000 0.9135000 
1 1 1   24    4    8 o  168.900   0.7832  168.900   1.1060  169.000   1.1090 -0.4724000E-01 1.566000 
1 1 1   24    4    9 o  209.200   0.9546  209.500   1.3510  208.900   1.3490 0.6202000 1.909000 
1 1 1   24    4   10 o  174.300   0.8063  174.500   1.1410  174.200   1.1400 0.2260000 1.613000 
1 1 1   24    4   11 o   79.670   0.4733   80.210   0.6716   79.130   0.6670 1.083000 0.9466000 
1 1 1   24    4   12 o   70.200   0.4611   69.970   0.6538   70.420   0.6505 -0.4460000 0.9223000 
1 1 1   24    4   13 o  155.200   0.7257  156.200   1.0320  154.300   1.0200 1.883000 1.451000 
1 1 1   24    4   14 o  108.900   0.5973  109.500   0.7842  108.400   0.9012 1.083000 1.195000 
1 1 1   24    4   15 o   81.170   0.4802   82.060   0.6822   80.290   0.6759 1.768000 0.9603000 
1 1 1   24    4   16 o   72.760   0.5411   73.210   0.7780   72.320   0.7523 0.8969000 1.082000 
1 1 1   24    4   17 o   83.950   0.5154   83.390   0.7730   84.500   0.6820 -1.113000 1.031000 
1 1 1   24    4   18 o   84.950   0.5589   87.170   0.8030   82.730   0.7777 4.435000 1.118000 
1 1 1   24    4   19 f   71.390   0.4930   71.080   0.6493   71.690   0.7421 -0.6039000 0.9861000 
1 1 1   24    4   20 o  139.100   0.6553  139.000   0.9263  139.200   0.9271 -0.2511000 1.311000 
1 1 1   24    4   21 o   54.830   0.4539   54.030   0.6403   55.620   0.6436 -1.585000 0.9079000 
1 1 1   24    4   22 o   47.280   0.4768   46.810   0.6698   47.750   0.6788 -0.9377000 0.9537000 
1 1 1   24    4   23 o  139.500   0.6568  139.100   0.9278  139.800   0.9297 -0.6254000 1.314000 
1 1 1   24    4   24 o   69.000   0.4453   68.580   0.6356   69.430   0.6240 -0.8474000 0.8907000 
1 1 1   24    4   25 o   24.930   0.7677   25.090   1.0680   24.770   1.1030 0.3206000 1.535000 
1 1 1   24    4   26 o   40.850   0.5166   41.050   0.7300   40.640   0.7313 0.4138000 1.033000 
1 1 1   24    4   27 o   56.310   0.4601   56.520   0.6603   56.100   0.6411 0.4210000 0.9203000 
1 1 1   24    4   28 o   5.2890   1.6860   4.8540   2.2560   5.7250   2.5070 -0.8708000 3.372000 
1 1 1   24    4   29 o   48.830   0.6438   49.540   0.7704   48.110   1.0320 1.425000 1.288000 
1 1 1   24    4   30 o   49.520   0.4891   49.440   0.6947   49.600   0.6887 -0.1512000 0.9782000 
1 1 1   24    4   31 o   38.300   0.5658   38.340   0.7748   38.260   0.8249 0.7448000E-01 1.132000 
1 1 1   24    4   32 o   55.630   0.4746   55.610   0.6684   55.640   0.6739 -0.2118000E-01 0.9492000 
1 1 1   24    4   33 o   62.590   0.5622   64.160   0.9068   61.020   0.6649 3.136000 1.124000 
1 1 1   24    4   34 o   31.800   0.9174   28.480   1.6110   35.120   0.8790 -6.637000 1.835000 
1 1 1   24    4   35 o   39.410   0.5653   39.030   0.8181   39.780   0.7803 -0.7475000 1.131000 
1 1 1   24    4   36 o   9.3500   1.9750   10.130   2.7240   8.5700   2.8600 1.561000 3.949000 
1 1 1   24    4   37 o   37.960   0.5685   37.420   0.8407   38.500   0.7656 -1.079000 1.137000 
1 1 1   24    4   38 o   63.910   0.4575   64.400   0.6775   63.410   0.6150 0.9877000 0.9150000 
1 1 1   24    4   39 o   11.600   1.8600   13.300   2.2690   9.9040   2.9490 3.393000 3.721000 
1 1 1   24    4   40 o   22.280   0.9956   22.520   1.3870   22.040   1.4290 0.4824000 1.991000 
1 1 1   24    4   41 o   58.670   0.4963   58.170   0.6865   59.180   0.7169 -1.007000 0.9926000 
1 1 1   24    4   42 o   50.430   0.5257   50.950   0.7340   49.920   0.7528 1.026000 1.051000 
1 1 1   24    4   43 o   45.570   0.5656   46.010   0.7934   45.130   0.8062 0.8825000 1.131000 
1 1 1   24    4   44 o   18.350   1.9870   25.160   1.2350   11.540   3.7760 13.61000 3.973000 
1 1 1   24    4   45 o   26.740   0.8352   27.760   1.1320   25.730   1.2280 2.033000 1.670000 
1 1 1   24    4   46 o   17.250   1.2290   16.160   1.8350   18.350   1.6350 -2.186000 2.458000 
1 1 1   24    4   47 o   24.830   1.1450   25.480   1.9080   24.170   1.2680 1.310000 2.291000 
1 1 1   24    4   48 o   29.950   0.8372   29.710   1.3010   30.180   1.0540 -0.4728000 1.674000 
1 1 1   24    4   49 o   19.770   1.2030   19.450   1.9330   20.080   1.4330 -0.6316000 2.406000 
1 1 1   24    4   50 o   19.860   1.1700   20.790   1.8080   18.930   1.4850 1.860000 2.340000 
1 1 1   24    4   51 o   17.440   1.2350   17.810   1.9020   17.080   1.5750 0.7372000 2.469000 
1 1 1   24    4   52 o   14.470   1.5960   15.100   2.4640   13.840   2.0310 1.258000 3.193000 
1 1 1   24    4   53 o   5.7160   2.6000   5.7160   2.6000  ?   ?       ?      ? 
1 1 1   24    4   54 o   10.250   1.7300   7.3130   2.8930   13.180   1.8990 -5.868000 3.460000 
1 1 1   24    4   55 f   6.4540   1.7950   6.5300   2.5330   6.3780   2.5440 0.1522000 3.590000 
1 1 1   24    4   56 o   7.0530   1.7980   7.7600   2.6260   6.3470   2.4570 1.412000 3.596000 
1 1 1   24    4   57 o   6.4990   1.6870   5.3810   2.2980   7.6170   2.4700 -2.236000 3.373000 
1 1 1   24    4   58 f   7.1910   1.6960   8.6170   2.4380   5.7650   2.3570 2.852000 3.391000 
1 1 1   24    4   59 o   8.6720   1.8860   7.3810   3.0940   9.9640   2.1580 -2.582000 3.773000 
1 1 1   24    5    0 o   47.220   0.7890   47.220   0.7890   47.220   0.7890 0.000000 0.000000 
1 1 1   24    5    1 o  117.800   0.5815  117.400   0.8218  118.100   0.8228 -0.6377000 1.163000 
1 1 1   24    5    2 o  109.500   0.5518  109.800   0.7823  109.100   0.7784 0.6560000 1.104000 
1 1 1   24    5    3 o  182.700   0.8411  183.200   1.1930  182.300   1.1860 0.9190000 1.682000 
1 1 1   24    5    4 o  145.900   0.6896  146.500   0.9786  145.400   0.9718 1.124000 1.379000 
1 1 1   24    5    5 o   20.630   0.9652   20.570   1.3580   20.700   1.3720 -0.1334000 1.930000 
1 1 1   24    5    6 o  125.900   0.6089  126.400   0.8649  125.300   0.8572 1.065000 1.218000 
1 1 1   24    5    7 o   93.940   0.5017   94.670   0.7171   93.210   0.7018 1.465000 1.003000 
1 1 1   24    5    8 o  102.600   0.5296  103.300   0.7533  101.900   0.7446 1.425000 1.059000 
1 1 1   24    5    9 o  204.900   0.9359  204.700   1.3230  205.100   1.3250 -0.3930000 1.872000 
1 1 1   24    5   10 o  202.900   0.9273  203.300   1.3140  202.500   1.3090 0.8074000 1.855000 
1 1 1   24    5   11 o   71.720   0.4736   71.630   0.6687   71.810   0.6708 -0.1750000 0.9471000 
1 1 1   24    5   12 o   43.390   0.5924   44.540   0.7365   42.240   0.9280 2.298000 1.185000 
1 1 1   24    5   13 o   52.030   0.4802   51.780   0.6792   52.280   0.6791 -0.4979000 0.9605000 
1 1 1   24    5   14 o  138.400   0.6598  138.600   0.9341  138.200   0.9322 0.3695000 1.320000 
1 1 1   24    5   15 o  120.900   0.5936  121.400   0.8404  120.300   0.8386 1.128000 1.187000 
1 1 1   24    5   16 o  119.300   0.5881  117.900   0.8256  120.600   0.8376 -2.761000 1.176000 
1 1 1   24    5   17 o   12.260   1.9700   13.050   2.6100   11.470   2.9530 1.584000 3.941000 
1 1 1   24    5   18 o   40.080   0.7316   37.340   0.9180   42.820   1.1390 -5.476000 1.463000 
1 1 1   24    5   19 o   36.660   0.5869   36.660   0.8244   36.660   0.8356 -0.1034000E-02 1.174000 
1 1 1   24    5   20 o  127.400   0.6110  126.700   0.8596  128.100   0.8686 -1.438000 1.222000 
1 1 1   24    5   21 o   46.240   0.4863   46.350   0.6872   46.140   0.6883 0.2019000 0.9726000 
1 1 1   24    5   22 o   72.600   0.4472   72.300   0.6324   72.900   0.6325 -0.5983000 0.8945000 
1 1 1   24    5   23 o  105.500   0.5298  105.200   0.7486  105.800   0.7499 -0.5787000 1.060000 
1 1 1   24    5   24 o   73.390   0.4483   72.560   0.6324   74.220   0.6355 -1.655000 0.8965000 
1 1 1   24    5   25 o   47.220   0.4858   47.550   0.6830   46.880   0.6911 0.6716000 0.9716000 
1 1 1   24    5   26 o   31.370   0.6413   30.460   0.9165   32.290   0.8973 -1.830000 1.283000 
1 1 1   24    5   27 o   36.840   0.5549   37.010   0.7716   36.670   0.7977 0.3433000 1.110000 
1 1 1   24    5   28 o   13.440   1.5030   12.610   2.2690   14.260   1.9710 -1.649000 3.005000 
1 1 1   24    5   29 o   27.700   0.7944   28.770   0.9923   26.640   1.2410 2.136000 1.589000 
1 1 1   24    5   30 o   39.270   0.5497   38.870   0.7862   39.680   0.7686 -0.8092000 1.099000 
1 1 1   24    5   31 o   46.140   0.5150   46.700   0.7281   45.570   0.7285 1.136000 1.030000 
1 1 1   24    5   32 o   45.530   0.5154   44.670   0.7235   46.390   0.7342 -1.722000 1.031000 
1 1 1   24    5   33 o   47.030   0.5168   47.790   0.7287   46.280   0.7330 1.510000 1.034000 
1 1 1   24    5   34 o   20.150   1.0260   18.110   1.5960   22.190   1.2890 -4.076000 2.051000 
1 1 1   24    5   35 o   44.090   0.5072   43.920   0.7523   44.260   0.6805 -0.3348000 1.014000 
1 1 1   24    5   36 o   36.820   0.6865   34.030   0.9169   39.610   1.0220 -5.586000 1.373000 
1 1 1   24    5   37 o   15.320   1.5520   13.210   2.5570   17.440   1.7590 -4.230000 3.104000 
1 1 1   24    5   38 o   43.350   0.5591   43.440   0.7878   43.250   0.7936 0.1945000 1.118000 
1 1 1   24    5   39 o   62.260   0.4868   61.980   0.6792   62.540   0.6975 -0.5634000 0.9736000 
1 1 1   24    5   40 o   27.310   0.8220   27.700   1.1300   26.930   1.1940 0.7699000 1.644000 
1 1 1   24    5   41 o   25.160   0.8887   26.420   1.1860   23.900   1.3240 2.523000 1.777000 
1 1 1   24    5   42 o   57.490   0.5068   57.600   0.7098   57.380   0.7237 0.2131000 1.014000 
1 1 1   24    5   43 o   49.270   0.5750   49.430   0.7608   49.110   0.8622 0.3256000 1.150000 
1 1 1   24    5   44 o   5.4060   1.7460   5.9090   2.5990   4.9030   2.3330 1.006000 3.492000 
1 1 1   24    5   45 o   30.110   0.8719   31.180   1.3230   29.040   1.1360 2.135000 1.744000 
1 1 1   24    5   46 o   21.490   1.1490   22.620   1.7530   20.350   1.4850 2.267000 2.297000 
1 1 1   24    5   47 o   28.740   0.8904   30.000   1.3670   27.490   1.1410 2.502000 1.781000 
1 1 1   24    5   48 o   8.4870   2.1410   7.9430   3.1530   9.0310   2.8960 -1.088000 4.281000 
1 1 1   24    5   49 o   19.160   1.1670   17.640   1.8890   20.690   1.3710 -3.058000 2.334000 
1 1 1   24    5   50 o   30.400   0.8243   29.690   1.3360   31.100   0.9661 -1.408000 1.649000 
1 1 1   24    5   51 f   26.540   0.9087   25.050   1.5090   28.040   1.0130 -2.982000 1.817000 
1 1 1   24    5   52 o   17.890   1.4720   18.570   2.4490   17.200   1.6350 1.370000 2.945000 
1 1 1   24    5   53 f   22.990   0.9674   24.000   1.4180   21.980   1.3160 2.018000 1.935000 
1 1 1   24    5   54 o   9.6890   1.7540   9.4220   2.4520   9.9550   2.5080 -0.5321000 3.508000 
1 1 1   24    5   55 o   5.4980   1.6650   6.3580   2.5130   4.6380   2.1840 1.720000 3.329000 
1 1 1   24    5   56 o   8.2280   1.8690   8.9860   2.5740   7.4690   2.7100 1.516000 3.738000 
1 1 1   24    5   57 o   6.1440   1.7140   6.2670   2.4460   6.0210   2.4020 0.2460000 3.428000 
1 1 1   24    5   58 o   9.5910   1.4900   13.150   1.7670   6.0360   2.4010 7.109000 2.981000 
1 1 1   24    5   59 o   6.0940   1.8720   6.7740   2.9710   5.4150   2.2770 1.359000 3.743000 
1 1 1   24    6    0 o   84.810   0.7021   84.810   0.7021   84.810   0.7021 0.000000 0.000000 
1 1 1   24    6    1 o  181.200   0.8353  181.400   1.1830  181.100   1.1800 0.3115000 1.671000 
1 1 1   24    6    2 o   62.430   0.4695   62.940   0.6602   61.910   0.6678 1.032000 0.9390000 
1 1 1   24    6    3 o  201.500   0.9219  201.600   1.3050  201.400   1.3030 0.2009000 1.844000 
1 1 1   24    6    4 o  239.200   1.0850  239.500   1.5350  239.000   1.5320 0.4736000 2.169000 
1 1 1   24    6    5 o   95.430   0.5544   96.820   0.8454   94.050   0.7173 2.776000 1.109000 
1 1 1   24    6    6 o  132.900   0.6390  133.600   0.9073  132.100   0.9002 1.473000 1.278000 
1 1 1   24    6    7 f   95.690   0.5137   96.180   0.7252   95.190   0.7276 0.9838000 1.027000 
1 1 1   24    6    8 o   95.320   0.5134   96.160   0.7275   94.490   0.7245 1.674000 1.027000 
1 1 1   24    6    9 o  115.600   0.5780  115.600   0.8176  115.600   0.8172 -0.3710000E-01 1.156000 
1 1 1   24    6   10 o  125.400   0.6625  125.900   1.0050  124.800   0.8632 1.133000 1.325000 
1 1 1   24    6   11 o   15.300   1.3500   16.180   1.7470   14.420   2.0600 1.761000 2.701000 
1 1 1   24    6   12 o   43.600   0.5473   44.710   0.7660   42.490   0.7818 2.219000 1.095000 
1 1 1   24    6   13 o   80.120   0.5165   80.280   0.6762   79.960   0.7810 0.3188000 1.033000 
1 1 1   24    6   14 o  126.800   0.6159  126.100   0.8655  127.600   0.8764 -1.520000 1.232000 
1 1 1   24    6   15 o  151.200   0.7115  151.000   1.0030  151.400   1.0090 -0.4763000 1.423000 
1 1 1   24    6   16 o  103.900   0.5380  102.900   0.7569  104.900   0.7650 -2.029000 1.076000 
1 1 1   24    6   17 o   90.530   0.5000   90.050   0.7041   91.020   0.7102 -0.9722000 1.000000 
1 1 1   24    6   18 o   93.360   0.5030   93.830   0.7125   92.900   0.7102 0.9367000 1.006000 
1 1 1   24    6   19 o  104.700   0.5342  104.600   0.7513  104.800   0.7597 -0.1971000 1.068000 
1 1 1   24    6   20 o   47.220   0.4990   47.160   0.7081   47.280   0.7031 -0.1218000 0.9979000 
1 1 1   24    6   21 o   81.490   0.4632   81.750   0.6552   81.240   0.6550 0.5196000 0.9265000 
1 1 1   24    6   22 o   80.790   0.4659   81.040   0.6661   80.530   0.6515 0.5160000 0.9317000 
1 1 1   24    6   23 o  123.900   0.5980  123.500   0.8458  124.400   0.8455 -0.8917000 1.196000 
1 1 1   24    6   24 o   6.2850   1.8040   7.8040   2.8210   4.7660   2.2500 3.038000 3.609000 
1 1 1   24    6   25 o   43.320   0.5181   43.640   0.7217   43.010   0.7434 0.6255000 1.036000 
1 1 1   24    6   26 o   39.660   0.5289   40.480   0.7385   38.850   0.7573 1.631000 1.058000 
1 1 1   24    6   27 o   40.880   0.5218   39.830   0.7491   41.930   0.7265 -2.099000 1.044000 
1 1 1   24    6   28 o   50.220   0.5132   50.900   0.7562   49.540   0.6942 1.361000 1.026000 
1 1 1   24    6   29 o   25.900   0.7853   25.690   1.1200   26.120   1.1010 -0.4329000 1.571000 
1 1 1   24    6   30 o   5.8820   1.7910   5.6450   2.4630   6.1180   2.6000 -0.4737000 3.581000 
1 1 1   24    6   31 o   27.800   0.7132   28.750   1.0370   26.840   0.9796 1.909000 1.426000 
1 1 1   24    6   32 o   34.030   0.6090   34.090   0.8973   33.960   0.8237 0.1265000 1.218000 
1 1 1   24    6   33 o   65.870   0.4648   65.470   0.6656   66.280   0.6488 -0.8098000 0.9295000 
1 1 1   24    6   34 o   22.490   0.9311   23.330   1.2610   21.660   1.3700 1.673000 1.862000 
1 1 1   24    6   35 o   63.430   0.5061   63.940   0.6674   62.920   0.7610 1.017000 1.012000 
1 1 1   24    6   36 o   46.970   0.5904   44.510   0.8569   49.440   0.8125 -4.930000 1.181000 
1 1 1   24    6   37 o   35.960   0.7497   38.720   1.1260   33.200   0.9899 5.522000 1.499000 
1 1 1   24    6   38 o   32.830   0.6908   33.390   0.9409   32.280   1.0120 1.115000 1.382000 
1 1 1   24    6   39 o   14.080   1.6490   15.810   1.9290   12.360   2.6750 3.456000 3.298000 
1 1 1   24    6   40 o   62.410   0.4900   61.170   0.6894   63.650   0.6964 -2.481000 0.9800000 
1 1 1   24    6   41 o   52.020   0.5199   51.400   0.7446   52.650   0.7257 -1.252000 1.040000 
1 1 1   24    6   42 o   44.730   0.6505   45.710   1.0080   43.760   0.8221 1.955000 1.301000 
1 1 1   24    6   43 o   32.740   0.8715   34.080   1.2340   31.390   1.2310 2.691000 1.743000 
1 1 1   24    6   44 o   35.420   0.7827   34.690   1.2490   36.150   0.9433 -1.455000 1.565000 
1 1 1   24    6   45 o   45.670   0.6283   46.370   0.9827   44.980   0.7832 1.390000 1.257000 
1 1 1   24    6   46 o   14.040   1.6860   14.300   2.4870   13.780   2.2760 0.5164000 3.371000 
1 1 1   24    6   47 o   18.730   1.2460   19.620   1.7860   17.840   1.7380 1.779000 2.492000 
1 1 1   24    6   48 o   28.360   0.8189   27.880   1.2410   28.840   1.0690 -0.9635000 1.638000 
1 1 1   24    6   49 o   19.100   1.2560   19.770   1.9660   18.430   1.5630 1.346000 2.512000 
1 1 1   24    6   50 o   20.120   1.4850   19.160   2.4760   21.070   1.6420 -1.910000 2.971000 
1 1 1   24    6   51 o   8.1360   1.9610   6.3270   2.8320   9.9440   2.7140 -3.617000 3.923000 
1 1 1   24    6   52 o   19.160   1.0210   18.650   1.4260   19.670   1.4620 -1.027000 2.042000 
1 1 1   24    6   53 f   23.980   0.8860   24.530   1.3200   23.420   1.1830 1.110000 1.772000 
1 1 1   24    6   54 o   6.9180   1.8530   7.5300   2.7000   6.3070   2.5390 1.222000 3.706000 
1 1 1   24    6   55 f   6.0580   1.6900   7.2160   2.4930   4.9000   2.2830 2.315000 3.380000 
1 1 1   24    6   56 o   5.0800   1.5730   5.8400   2.3950   4.3190   2.0410 1.521000 3.147000 
1 1 1   24    6   57 o   8.4390   1.6710   9.6160   2.1650   7.2620   2.5450 2.355000 3.341000 
1 1 1   24    6   58 o   6.2700   1.6980   5.1760   2.2770   7.3640   2.5190 -2.187000 3.395000 
1 1 1   24    6   59 o   6.7250   1.8950   9.6340   3.3160   3.8170   1.8370 5.817000 3.791000 
1 1 1   24    7    0 o  333.500   2.1190  333.500   2.1190  333.500   2.1190 0.000000 0.000000 
1 1 1   24    7    1 o  189.100   0.8688  189.200   1.2290  189.000   1.2280 0.2629000 1.738000 
1 1 1   24    7    2 o  170.100   0.7899  169.700   1.1140  170.500   1.1200 -0.7733000 1.580000 
1 1 1   24    7    3 o  134.300   0.6462  134.300   0.9141  134.300   0.9136 -0.3735000E-01 1.292000 
1 1 1   24    7    4 o  271.200   1.2240  270.900   1.7300  271.500   1.7330 -0.5575000 2.448000 
1 1 1   24    7    5 o  114.800   0.5771  113.800   0.8108  115.900   0.8213 -2.097000 1.154000 
1 1 1   24    7    6 o  158.900   0.7438  159.700   1.0560  158.100   1.0480 1.658000 1.488000 
1 1 1   24    7    7 o   72.170   0.4723   72.070   0.6617   72.260   0.6742 -0.1921000 0.9447000 
1 1 1   24    7    8 o  158.100   0.7399  158.200   1.0470  158.000   1.0460 0.2315000 1.480000 
1 1 1   24    7    9 o   93.260   0.5108   92.940   0.7231   93.590   0.7216 -0.6520000 1.022000 
1 1 1   24    7   10 o   54.260   0.5048   54.080   0.7243   54.430   0.7034 -0.3427000 1.010000 
1 1 1   24    7   11 o   69.340   0.4747   69.030   0.6736   69.650   0.6690 -0.6167000 0.9494000 
1 1 1   24    7   12 o   35.430   0.6344   35.430   0.8929   35.440   0.9014 -0.6805000E-02 1.269000 
1 1 1   24    7   13 o  103.200   0.5367  103.600   0.7567  102.900   0.7612 0.7225000 1.073000 
1 1 1   24    7   14 o  100.900   0.5318  100.300   0.7486  101.500   0.7555 -1.130000 1.064000 
1 1 1   24    7   15 o  150.200   0.7084  150.100   1.0010  150.400   1.0020 -0.3103000 1.417000 
1 1 1   24    7   16 o   86.520   0.4974   87.130   0.7050   85.910   0.7019 1.218000 0.9948000 
1 1 1   24    7   17 o   95.670   0.5563   94.370   0.8368   96.970   0.7332 -2.599000 1.113000 
1 1 1   24    7   18 o   86.220   0.4876   86.450   0.6886   85.990   0.6905 0.4634000 0.9752000 
1 1 1   24    7   19 o   55.010   0.4729   55.410   0.6624   54.600   0.6749 0.8162000 0.9457000 
1 1 1   24    7   20 o   47.580   0.5294   49.590   0.6840   45.560   0.8081 4.030000 1.059000 
1 1 1   24    7   21 o  156.300   0.7272  156.300   1.0280  156.300   1.0290 0.8038000E-01 1.454000 
1 1 1   24    7   22 o   80.350   0.4663   80.340   0.6583   80.370   0.6607 -0.3456000E-01 0.9326000 
1 1 1   24    7   23 o   86.470   0.4759   85.840   0.6697   87.090   0.6762 -1.248000 0.9517000 
1 1 1   24    7   24 o   12.620   1.6020   13.680   2.0430   11.550   2.4690 2.129000 3.205000 
1 1 1   24    7   25 o   33.630   0.6001   34.020   0.8400   33.230   0.8573 0.7880000 1.200000 
1 1 1   24    7   26 o   35.940   0.5658   35.520   0.7947   36.370   0.8057 -0.8470000 1.132000 
1 1 1   24    7   27 o   39.750   0.5417   39.390   0.7746   40.110   0.7576 -0.7195000 1.083000 
1 1 1   24    7   28 o   26.470   0.7291   26.240   1.0770   26.690   0.9831 -0.4497000 1.458000 
1 1 1   24    7   29 o   44.480   0.4964   44.280   0.7319   44.690   0.6708 -0.4131000 0.9928000 
1 1 1   24    7   30 o   13.580   1.4060   14.190   1.9840   12.970   1.9920 1.217000 2.812000 
1 1 1   24    7   31 o   97.280   0.5187   97.160   0.7295   97.400   0.7375 -0.2483000 1.037000 
1 1 1   24    7   32 o   37.440   0.5965   37.600   0.8390   37.280   0.8482 0.3140000 1.193000 
1 1 1   24    7   33 o   27.540   0.9042   23.240   1.4460   31.850   1.0860 -8.618000 1.808000 
1 1 1   24    7   34 o   14.340   1.4710   15.490   1.8580   13.190   2.2820 2.306000 2.943000 
1 1 1   24    7   35 o   69.970   0.4728   70.390   0.6695   69.560   0.6676 0.8370000 0.9455000 
1 1 1   24    7   36 o   31.670   0.7045   31.770   0.9757   31.560   1.0170 0.2124000 1.409000 
1 1 1   24    7   37 o   29.260   0.8213   30.170   1.1650   28.350   1.1580 1.815000 1.643000 
1 1 1   24    7   38 o   43.710   0.5587   43.310   0.7837   44.120   0.7965 -0.8087000 1.117000 
1 1 1   24    7   39 o   10.400   2.2540   11.780   3.3720   9.0160   2.9910 2.764000 4.508000 
1 1 1   24    7   40 o   25.630   1.0490   24.590   1.7310   26.670   1.1860 -2.082000 2.098000 
1 1 1   24    7   41 o   61.880   0.5546   62.300   0.8638   61.460   0.6958 0.8419000 1.109000 
1 1 1   24    7   42 o   67.530   0.5533   66.990   0.8566   68.070   0.7007 -1.074000 1.107000 
1 1 1   24    7   43 o   19.420   1.2600   19.870   1.8220   18.970   1.7400 0.8949000 2.519000 
1 1 1   24    7   44 o   27.810   0.9456   29.240   1.2700   26.370   1.4020 2.862000 1.891000 
1 1 1   24    7   45 f   34.250   0.7344   34.030   1.1040   34.470   0.9685 -0.4427000 1.469000 
1 1 1   24    7   46 o   14.340   1.8180   13.270   2.7490   15.410   2.3790 -2.138000 3.636000 
1 1 1   24    7   47 o   27.720   0.9770   27.770   1.4530   27.670   1.3070 0.9836000E-01 1.954000 
1 1 1   24    7   48 o   19.770   1.2520   19.290   2.0120   20.250   1.4910 -0.9612000 2.504000 
1 1 1   24    7   49 o   29.800   0.8327   29.460   1.3300   30.150   1.0020 -0.6990000 1.665000 
1 1 1   24    7   50 o   34.100   0.9161   33.940   1.4730   34.270   1.0900 -0.3321000 1.832000 
1 1 1   24    7   51 o   15.680   1.3730   15.280   2.0070   16.090   1.8740 -0.8081000 2.746000 
1 1 1   24    7   52 o   12.530   1.7010   7.6980   2.8860   17.360   1.8020 -9.664000 3.402000 
1 1 1   24    7   53 o   11.780   1.6820   10.220   2.6690   13.330   2.0480 -3.108000 3.364000 
1 1 1   24    7   54 o   8.6680   1.8490   7.5700   2.7350   9.7670   2.4880 -2.198000 3.698000 
1 1 1   24    7   55 o   15.920   1.5250   11.060   2.7170   20.790   1.3850 -9.726000 3.049000 
1 1 1   24    7   56 o   5.8580   1.6870   5.0200   2.2250   6.6960   2.5360 -1.676000 3.374000 
1 1 1   24    7   57 o   13.300   1.2410   13.800   1.5850   12.800   1.9100 0.9999000 2.482000 
1 1 1   24    7   58 o   10.680   1.5040   9.6740   2.1640   11.680   2.0900 -2.002000 3.008000 
1 1 1   24    7   59 o   11.030   1.8810   13.460   3.0060   8.5980   2.2640 4.863000 3.763000 
1 1 1   24    8    0 o  361.300   2.2930  361.300   2.2930  361.300   2.2930 0.000000 0.000000 
1 1 1   24    8    1 o  167.000   0.7771  167.500   1.1020  166.600   1.0960 0.8556000 1.554000 
1 1 1   24    8    2 o  240.400   1.0900  240.500   1.5420  240.200   1.5400 0.3476000 2.180000 
1 1 1   24    8    3 o  152.500   0.7191  153.100   1.0210  151.800   1.0130 1.258000 1.438000 
1 1 1   24    8    4 f  175.500   0.8127  175.500   1.1500  175.400   1.1490 0.7053000E-01 1.625000 
1 1 1   24    8    5 o   53.190   0.5077   53.300   0.7134   53.070   0.7225 0.2372000 1.015000 
1 1 1   24    8    6 o  220.900   1.0060  221.100   1.4240  220.800   1.4220 0.2916000 2.012000 
1 1 1   24    8    7 o  152.800   0.7203  152.600   1.0160  152.900   1.0210 -0.3364000 1.441000 
1 1 1   24    8    8 f  202.600   0.9270  202.500   1.3100  202.700   1.3120 -0.1985000 1.854000 
1 1 1   24    8    9 o   92.220   0.5096   92.320   0.7225   92.130   0.7188 0.1929000 1.019000 
1 1 1   24    8   10 o   69.570   0.5150   68.030   0.6787   71.110   0.7747 -3.080000 1.030000 
1 1 1   24    8   11 o  142.300   0.6771  142.700   0.9606  141.800   0.9545 0.8981000 1.354000 
1 1 1   24    8   12 o  106.000   0.5440  106.000   0.7686  105.900   0.7700 0.1159000 1.088000 
1 1 1   24    8   13 o  129.300   0.6287  129.200   0.8887  129.300   0.8894 -0.4387000E-01 1.257000 
1 1 1   24    8   14 o   98.230   0.7457   92.940   1.0380  103.500   1.0710 -10.58000 1.491000 
1 1 1   24    8   15 o   65.220   0.5155   66.460   0.6890   63.970   0.7670 2.488000 1.031000 
1 1 1   24    8   16 o  126.500   0.6174  126.500   0.8721  126.600   0.8742 -0.1208000 1.235000 
1 1 1   24    8   17 o  169.200   0.7846  169.900   1.1140  168.400   1.1050 1.513000 1.569000 
1 1 1   24    8   18 o   98.780   0.5196   99.320   0.7374   98.250   0.7323 1.062000 1.039000 
1 1 1   24    8   19 o   35.280   0.6255   34.330   0.8897   36.240   0.8795 -1.914000 1.251000 
1 1 1   24    8   20 o   10.380   1.8380   8.4860   2.8070   12.280   2.3720 -3.790000 3.675000 
1 1 1   24    8   21 o  119.700   0.5834  118.900   0.8208  120.500   0.8292 -1.571000 1.167000 
1 1 1   24    8   22 o   68.530   0.4456   68.770   0.6302   68.290   0.6300 0.4837000 0.8911000 
1 1 1   24    8   23 o   41.960   0.5125   41.880   0.7234   42.040   0.7261 -0.1556000 1.025000 
1 1 1   24    8   24 o   34.470   0.5847   34.150   0.8156   34.790   0.8380 -0.6380000 1.169000 
1 1 1   24    8   25 o   37.020   0.5374   36.910   0.7790   37.130   0.7405 -0.2204000 1.075000 
1 1 1   24    8   26 o   55.260   0.4418   55.570   0.6452   54.960   0.6038 0.6148000 0.8837000 
1 1 1   24    8   27 f   25.550   0.7548   25.630   1.1100   25.470   1.0230 0.1572000 1.510000 
1 1 1   24    8   28 o   41.310   0.7254   36.690   0.9415   45.930   1.1040 -9.241000 1.451000 
1 1 1   24    8   29 f   36.880   0.5806   35.720   0.8292   38.030   0.8130 -2.313000 1.161000 
1 1 1   24    8   30 o   50.100   0.5057   50.520   0.7029   49.670   0.7273 0.8578000 1.011000 
1 1 1   24    8   31 o   94.960   0.5126   94.980   0.7221   94.950   0.7277 0.3030000E-01 1.025000 
1 1 1   24    8   32 o   35.510   0.6580   34.710   0.8524   36.300   1.0030 -1.585000 1.316000 
1 1 1   24    8   33 o   33.940   0.6398   35.070   0.8646   32.810   0.9434 2.259000 1.280000 
1 1 1   24    8   34 o   31.500   0.6874   30.720   0.9854   32.290   0.9587 -1.576000 1.375000 
1 1 1   24    8   35 o   55.690   0.4837   55.590   0.6827   55.800   0.6855 -0.2126000 0.9675000 
1 1 1   24    8   36 o   32.650   0.9029   34.950   1.3950   30.360   1.1470 4.582000 1.806000 
1 1 1   24    8   37 o   48.250   0.6102   47.680   0.9551   48.830   0.7598 -1.152000 1.220000 
1 1 1   24    8   38 o   33.240   0.7838   34.190   1.2060   32.290   1.0010 1.902000 1.568000 
1 1 1   24    8   39 o   10.660   2.1660   9.8220   3.3560   11.500   2.7390 -1.679000 4.332000 
1 1 1   24    8   40 o   21.860   1.0810   22.310   1.5790   21.420   1.4760 0.8869000 2.161000 
1 1 1   24    8   41 o   48.660   0.5855   48.950   0.8642   48.370   0.7903 0.5879000 1.171000 
1 1 1   24    8   42 o   68.400   0.5610   67.380   0.8615   69.410   0.7188 -2.029000 1.122000 
1 1 1   24    8   43 o   29.870   0.8532   29.670   1.2790   30.060   1.1290 -0.3975000 1.706000 
1 1 1   24    8   44 o   22.420   1.1320   21.090   1.7890   23.750   1.3890 -2.659000 2.265000 
1 1 1   24    8   45 o   20.500   1.1760   20.140   1.7950   20.870   1.5190 -0.7371000 2.352000 
1 1 1   24    8   46 f   8.9650   2.1610   8.0160   3.2010   9.9130   2.9040 -1.897000 4.322000 
1 1 1   24    8   47 o   14.090   1.7960   16.760   2.3920   11.410   2.6780 5.356000 3.591000 
1 1 1   24    8   48 o   21.720   1.1360   20.630   1.8690   22.800   1.2930 -2.170000 2.273000 
1 1 1   24    8   49 o   23.440   0.8832   22.710   1.2890   24.160   1.2070 -1.447000 1.766000 
1 1 1   24    8   50 o   15.730   1.5720   17.520   1.7580   13.940   2.6070 3.580000 3.144000 
1 1 1   24    8   51 o   6.2590   1.8880   6.9050   2.8080   5.6120   2.5240 1.293000 3.775000 
1 1 1   24    8   52 o   10.160   2.0640   9.4070   2.9900   10.900   2.8470 -1.497000 4.128000 
1 1 1   24    8   53 o   5.0350   1.6330   4.7370   2.2320   5.3340   2.3850 -0.5979000 3.267000 
1 1 1   24    8   54 o   8.9870   1.8690   10.460   2.6410   7.5170   2.6460 2.940000 3.739000 
1 1 1   24    8   55 o   24.320   0.8605   25.440   1.0760   23.190   1.3430 2.255000 1.721000 
1 1 1   24    8   56 o   5.3650   1.6640   6.4270   2.5900   4.3030   2.0890 2.123000 3.327000 
1 1 1   24    8   57 o   11.370   1.5500   11.690   2.1450   11.050   2.2380 0.6355000 3.100000 
1 1 1   24    8   58 o   12.430   1.2460   11.890   1.8030   12.970   1.7210 -1.075000 2.493000 
1 1 1   24    9    0 o  240.600   1.5430  240.600   1.5430  240.600   1.5430 0.000000 0.000000 
1 1 1   24    9    1 o   31.920   0.7288   31.550   1.0370   32.280   1.0250 -0.7269000 1.458000 
1 1 1   24    9    2 o  130.800   0.6328  131.000   0.8974  130.500   0.8924 0.4700000 1.266000 
1 1 1   24    9    3 o  159.600   0.7488  159.600   1.0580  159.600   1.0590 -0.6882000E-01 1.498000 
1 1 1   24    9    4 o  149.300   0.7074  150.000   1.0060  148.700   0.9947 1.278000 1.415000 
1 1 1   24    9    5 o  127.800   0.6253  127.700   0.8842  127.900   0.8845 -0.1834000 1.251000 
1 1 1   24    9    6 o  180.300   0.8335  179.900   1.1770  180.700   1.1810 -0.7694000 1.667000 
1 1 1   24    9    7 o   34.840   0.6752   35.140   0.9332   34.540   0.9760 0.5940000 1.350000 
1 1 1   24    9    8 o  192.600   0.8855  191.200   1.2430  194.100   1.2620 -2.892000 1.771000 
1 1 1   24    9    9 o   56.040   0.5416   56.670   0.6943   55.420   0.8316 1.246000 1.083000 
1 1 1   24    9   10 o   46.510   0.5330   46.940   0.7397   46.090   0.7676 0.8483000 1.066000 
1 1 1   24    9   11 o   96.780   0.5175   96.360   0.7302   97.210   0.7334 -0.8460000 1.035000 
1 1 1   24    9   12 o  143.700   0.6838  144.500   0.9746  143.000   0.9593 1.482000 1.368000 
1 1 1   24    9   13 o  113.600   0.6611  114.200   0.9372  113.000   0.9326 1.194000 1.322000 
1 1 1   24    9   14 o   69.080   0.5197   67.710   0.6754   70.450   0.7900 -2.746000 1.039000 
1 1 1   24    9   15 o   55.990   0.5567   57.020   0.8464   54.950   0.7233 2.067000 1.113000 
1 1 1   24    9   16 o  112.300   0.6557  113.600   0.9319  111.100   0.9226 2.589000 1.311000 
1 1 1   24    9   17 o  138.200   0.6598  138.900   0.9379  137.400   0.9281 1.553000 1.320000 
1 1 1   24    9   18 o   80.270   0.4782   79.680   0.6748   80.870   0.6779 -1.187000 0.9565000 
1 1 1   24    9   19 o   85.530   0.5143   86.430   0.6746   84.620   0.7765 1.810000 1.029000 
1 1 1   24    9   20 o   58.330   0.4603   58.000   0.6448   58.650   0.6570 -0.6498000 0.9206000 
1 1 1   24    9   21 o   23.360   0.8291   22.570   1.2690   24.160   1.0680 -1.587000 1.658000 
1 1 1   24    9   22 o   76.930   0.4377   76.470   0.6443   77.380   0.5925 -0.9060000 0.8754000 
1 1 1   24    9   23 o   56.700   0.4329   57.000   0.6387   56.400   0.5847 0.6015000 0.8659000 
1 1 1   24    9   24 o   26.190   0.7666   25.310   1.0860   27.080   1.0820 -1.767000 1.533000 
1 1 1   24    9   25 o   67.210   0.4479   67.290   0.6237   67.140   0.6431 0.1486000 0.8958000 
1 1 1   24    9   26 o   66.400   0.4564   66.750   0.6480   66.060   0.6428 0.6979000 0.9127000 
1 1 1   24    9   27 o   64.850   0.4993   65.540   0.6545   64.160   0.7541 1.382000 0.9985000 
1 1 1   24    9   28 o   5.8140   1.8670   5.7210   2.5800   5.9080   2.6980 -0.1868000 3.733000 
1 1 1   24    9   29 o   83.930   0.4796   83.870   0.6745   84.000   0.6821 -0.1318000 0.9593000 
1 1 1   24    9   30 o   78.000   0.4774   78.370   0.6726   77.630   0.6777 0.7389000 0.9548000 
1 1 1   24    9   31 o  107.000   0.5490  107.400   0.7764  106.600   0.7763 0.7746000 1.098000 
1 1 1   24    9   32 o   22.920   1.0790   22.400   1.6940   23.450   1.3380 -1.047000 2.159000 
1 1 1   24    9   33 o   10.270   2.0050   8.1690   3.2000   12.380   2.4160 -4.207000 4.010000 
1 1 1   24    9   34 o   13.150   1.8580   15.350   2.5700   10.950   2.6840 4.400000 3.716000 
1 1 1   24    9   35 o   53.450   0.5622   51.840   0.8715   55.050   0.7104 -3.211000 1.124000 
1 1 1   24    9   36 o   52.170   0.5797   52.380   0.9046   51.960   0.7251 0.4217000 1.159000 
1 1 1   24    9   37 o   53.730   0.5297   53.830   0.7721   53.640   0.7255 0.1847000 1.059000 
1 1 1   24    9   38 o   37.560   0.6825   37.730   0.9971   37.390   0.9323 0.3333000 1.365000 
1 1 1   24    9   39 o   68.570   0.5091   68.600   0.7452   68.530   0.6940 0.6528000E-01 1.018000 
1 1 1   24    9   40 o   20.830   1.1980   21.500   1.7460   20.160   1.6420 1.344000 2.396000 
1 1 1   24    9   41 o   77.530   0.5156   77.870   0.7547   77.190   0.7026 0.6809000 1.031000 
1 1 1   24    9   42 o   31.460   0.9842   36.240   1.2660   26.680   1.5070 9.556000 1.968000 
1 1 1   24    9   43 o   28.130   0.8954   28.300   1.3140   27.960   1.2170 0.3394000 1.791000 
1 1 1   24    9   44 o   41.630   0.6465   41.710   0.9367   41.550   0.8912 0.1628000 1.293000 
1 1 1   24    9   45 o   17.520   1.5260   17.900   2.4120   17.140   1.8680 0.7609000 3.051000 
1 1 1   24    9   46 f   20.510   1.2910   22.000   1.7880   19.030   1.8620 2.964000 2.581000 
1 1 1   24    9   47 o   16.590   1.5930   14.950   2.6710   18.240   1.7380 -3.284000 3.187000 
1 1 1   24    9   48 o   13.660   1.6100   13.220   2.3920   14.110   2.1570 -0.8883000 3.221000 
1 1 1   24    9   49 o   12.940   1.6730   13.480   2.3050   12.400   2.4270 1.073000 3.347000 
1 1 1   24    9   50 o   7.5500   1.9740   8.6620   2.9040   6.4380   2.6730 2.225000 3.947000 
1 1 1   24    9   51 o   24.440   1.0010   26.530   1.4350   22.350   1.3970 4.182000 2.003000 
1 1 1   24    9   52 o   15.940   1.8930   21.400   1.9440   10.470   3.2480 10.93000 3.786000 
1 1 1   24    9   53 o   18.550   1.0700   19.000   1.5690   18.100   1.4550 0.8932000 2.140000 
1 1 1   24    9   54 f   9.9400   1.8550   12.610   2.3550   7.2680   2.8680 5.344000 3.711000 
1 1 1   24    9   55 o   6.9940   2.7020   6.9940   2.7020  ?   ?       ?      ? 
1 1 1   24    9   56 o   8.9970   1.7160   11.360   2.3330   6.6330   2.5180 4.729000 3.433000 
1 1 1   24    9   57 o   12.820   1.3730   10.530   2.3230   15.110   1.4640 -4.585000 2.746000 
1 1 1   24    9   58 o   4.8020   1.5380   4.8470   2.2030   4.7570   2.1450 0.9002000E-01 3.075000 
1 1 1   24   10    0 o  108.000   0.9140  108.000   0.9140  108.000   0.9140 0.000000 0.000000 
1 1 1   24   10    1 o   41.900   0.5702   42.270   0.7994   41.520   0.8132 0.7516000 1.140000 
1 1 1   24   10    2 o   97.820   0.5279   98.140   0.7465   97.500   0.7467 0.6363000 1.056000 
1 1 1   24   10    3 o   78.640   0.4860   78.770   0.6879   78.510   0.6866 0.2646000 0.9719000 
1 1 1   24   10    4 o  115.600   0.5856  115.300   0.8271  115.800   0.8293 -0.5477000 1.171000 
1 1 1   24   10    5 o   77.180   0.4924   77.960   0.6940   76.400   0.6986 1.560000 0.9847000 
1 1 1   24   10    6 o   60.370   0.4939   60.070   0.7008   60.670   0.6961 -0.5960000 0.9877000 
1 1 1   24   10    7 o  152.100   0.7182  151.900   1.0130  152.200   1.0180 -0.3000000 1.436000 
1 1 1   24   10    8 o  140.900   0.6743  140.600   0.9525  141.300   0.9546 -0.7611000 1.349000 
1 1 1   24   10    9 o  173.900   0.8071  174.000   1.1420  173.900   1.1410 0.1022000 1.614000 
1 1 1   24   10   10 o   37.350   0.6443   37.030   0.9323   37.660   0.8896 -0.6250000 1.289000 
1 1 1   24   10   11 o   35.160   0.7372   34.300   1.0250   36.030   1.0600 -1.726000 1.474000 
1 1 1   24   10   12 o   99.680   0.6098  100.100   0.8627   99.300   0.8622 0.7677000 1.220000 
1 1 1   24   10   13 o   85.960   0.5453   88.180   0.7165   83.740   0.8223 4.441000 1.091000 
1 1 1   24   10   14 o   9.5600   1.9270   12.080   2.5620   7.0410   2.8780 5.039000 3.853000 
1 1 1   24   10   15 o  180.400   0.8335  180.800   1.1810  180.100   1.1770 0.6277000 1.667000 
1 1 1   24   10   16 o   86.590   0.4965   86.700   0.7011   86.490   0.7032 0.2154000 0.9930000 
1 1 1   24   10   17 o   77.930   0.4542   78.310   0.6776   77.550   0.6050 0.7590000 0.9084000 
1 1 1   24   10   18 o   25.690   0.7843   27.050   1.1320   24.330   1.0860 2.719000 1.569000 
1 1 1   24   10   19 o   34.740   0.5935   35.190   0.8672   34.290   0.8106 0.8976000 1.187000 
1 1 1   24   10   20 o   81.070   0.4708   81.790   0.6671   80.340   0.6645 1.451000 0.9416000 
1 1 1   24   10   21 o   78.220   0.4664   78.970   0.6551   77.470   0.6642 1.495000 0.9329000 
1 1 1   24   10   22 f   28.080   0.7405   27.230   1.0280   28.930   1.0660 -1.706000 1.481000 
1 1 1   24   10   23 o  108.100   0.5455  108.100   0.7658  108.200   0.7769 -0.1157000 1.091000 
1 1 1   24   10   24 o   6.2810   1.9120   6.5390   2.6720   6.0230   2.7360 0.5167000 3.825000 
1 1 1   24   10   25 o   57.900   0.4661   57.500   0.6423   58.300   0.6756 -0.7966000 0.9322000 
1 1 1   24   10   26 f   82.610   0.4753   82.270   0.6667   82.960   0.6775 -0.6890000 0.9505000 
1 1 1   24   10   27 o   24.610   0.8815   21.860   1.3720   27.360   1.1080 -5.504000 1.763000 
1 1 1   24   10   28 o   39.280   0.6429   39.510   0.9795   39.050   0.8328 0.4581000 1.286000 
1 1 1   24   10   29 o   40.450   0.6411   40.490   1.0070   40.400   0.7940 0.8869000E-01 1.282000 
1 1 1   24   10   30 o   71.600   0.5169   71.660   0.7845   71.540   0.6733 0.1126000 1.034000 
1 1 1   24   10   31 o   69.040   0.5242   67.690   0.8037   70.390   0.6733 -2.698000 1.048000 
1 1 1   24   10   32 o   38.210   0.6277   38.920   0.8999   37.490   0.8752 1.433000 1.255000 
1 1 1   24   10   33 o   19.550   1.1390   18.500   1.7780   20.600   1.4240 -2.107000 2.278000 
1 1 1   24   10   34 o   29.700   0.7727   31.500   1.0810   27.900   1.1040 3.601000 1.545000 
1 1 1   24   10   35 o   6.1600   1.8650   4.8200   2.3330   7.5000   2.9100 -2.681000 3.730000 
1 1 1   24   10   36 o   64.190   0.5079   63.820   0.7451   64.560   0.6904 -0.7325000 1.016000 
1 1 1   24   10   37 o   31.870   0.7662   32.020   1.1230   31.710   1.0420 0.3082000 1.532000 
1 1 1   24   10   38 o   21.300   1.1170   21.260   1.6750   21.330   1.4770 -0.6419000E-01 2.233000 
1 1 1   24   10   39 o   9.1420   2.1770   10.190   3.1800   8.0970   2.9730 2.090000 4.353000 
1 1 1   24   10   40 o   22.650   1.1320   21.010   1.8000   24.290   1.3750 -3.284000 2.265000 
1 1 1   24   10   41 o   69.810   0.5177   70.360   0.7559   69.250   0.7077 1.108000 1.035000 
1 1 1   24   10   42 o   23.740   1.0990   22.740   1.6920   24.750   1.4020 -2.008000 2.197000 
1 1 1   24   10   43 o   35.780   0.7961   35.430   1.2540   36.130   0.9810 -0.7030000 1.592000 
1 1 1   24   10   44 o   22.610   1.1920   22.400   1.9050   22.830   1.4320 -0.4344000 2.383000 
1 1 1   24   10   45 o   14.200   1.8840   12.350   3.1510   16.060   2.0650 -3.712000 3.767000 
1 1 1   24   10   46 o   30.810   0.8241   30.020   1.0870   31.590   1.2390 -1.576000 1.648000 
1 1 1   24   10   47 o   37.890   0.6449   37.730   0.9318   38.050   0.8918 -0.3260000 1.290000 
1 1 1   24   10   48 o   20.460   1.1010   18.570   1.7020   22.340   1.3970 -3.773000 2.202000 
1 1 1   24   10   49 o   44.570   0.5588   44.440   0.7942   44.690   0.7861 -0.2528000 1.118000 
1 1 1   24   10   50 o   7.4270   1.9950   7.2640   2.8580   7.5910   2.7850 -0.3264000 3.991000 
1 1 1   24   10   51 o   10.040   2.2280   10.920   3.1290   9.1680   3.1720 1.749000 4.455000 
1 1 1   24   10   52 o   10.830   2.1410   10.170   3.1480   11.500   2.9020 -1.327000 4.282000 
1 1 1   24   10   53 o   12.230   1.6990   11.750   2.6760   12.710   2.0950 -0.9612000 3.398000 
1 1 1   24   10   54 o   6.7280   1.9140   7.7060   2.9180   5.7500   2.4780 1.955000 3.828000 
1 1 1   24   10   55 o   15.310   1.3870   14.820   1.9530   15.810   1.9720 -0.9947000 2.775000 
1 1 1   24   10   56 o   16.190   1.1330   17.410   1.5560   14.970   1.6470 2.438000 2.266000 
1 1 1   24   10   57 f   11.400   1.4950   12.540   2.0150   10.260   2.2090 2.271000 2.990000 
1 1 1   24   10   58 o   8.4860   1.8080   8.9260   2.5420   8.0470   2.5700 0.8792000 3.615000 
1 1 1   24   11    0 o   9.0180   2.9460   9.0180   2.9460   9.0180   2.9460 0.000000 0.000000 
1 1 1   24   11    1 o   73.520   0.4959   73.630   0.7023   73.410   0.7003 0.2174000 0.9918000 
1 1 1   24   11    2 o   88.100   0.5058   88.250   0.7198   87.950   0.7108 0.3000000 1.012000 
1 1 1   24   11    3 o  145.500   0.6939  145.800   0.9826  145.200   0.9800 0.6090000 1.388000 
1 1 1   24   11    4 o   39.240   0.6442   38.880   0.9123   39.600   0.9098 -0.7217000 1.288000 
1 1 1   24   11    5 o  117.400   0.6381  118.500   0.8383  116.300   0.9624 2.243000 1.276000 
1 1 1   24   11    6 o  107.600   0.5566  107.300   0.7848  107.800   0.7894 -0.4872000 1.113000 
1 1 1   24   11    7 o  182.600   0.8439  181.800   1.1880  183.400   1.1990 -1.560000 1.688000 
1 1 1   24   11    8 o   96.130   0.5230   95.450   0.7327   96.800   0.7466 -1.352000 1.046000 
1 1 1   24   11    9 o   92.910   0.5132   92.230   0.7203   93.600   0.7312 -1.367000 1.026000 
1 1 1   24   11   10 o   24.560   0.9872   23.720   1.3730   25.410   1.4190 -1.693000 1.974000 
1 1 1   24   11   11 o   79.240   0.6402   82.270   1.0110   76.210   0.7857 6.058000 1.280000 
1 1 1   24   11   12 o  121.400   0.5731  121.200   0.8522  121.500   0.7665 -0.3525000 1.146000 
1 1 1   24   11   13 o  163.600   0.7275  164.400   1.0880  162.900   0.9665 1.484000 1.455000 
1 1 1   24   11   14 o   13.590   2.0870   9.8280   3.1490   17.350   2.7390 -7.518000 4.174000 
1 1 1   24   11   15 o   89.010   0.5093   90.080   0.7208   87.950   0.7198 2.132000 1.019000 
1 1 1   24   11   16 o   51.610   0.5211   52.340   0.7376   50.880   0.7362 1.459000 1.042000 
1 1 1   24   11   17 o  142.700   0.6782  143.300   0.9621  142.000   0.9560 1.393000 1.356000 
1 1 1   24   11   18 o   52.020   0.4852   51.620   0.6797   52.410   0.6926 -0.7893000 0.9704000 
1 1 1   24   11   19 o   56.800   0.4768   57.020   0.6560   56.580   0.6922 0.4397000 0.9537000 
1 1 1   24   11   20 o   18.320   1.1020   19.020   1.4550   17.620   1.6570 1.396000 2.205000 
1 1 1   24   11   21 o   35.320   0.5917   34.140   0.8436   36.500   0.8298 -2.363000 1.183000 
1 1 1   24   11   22 o   10.400   1.8520   8.9890   2.7300   11.800   2.5040 -2.814000 3.704000 
1 1 1   24   11   23 o  111.900   0.6060  111.900   0.9171  111.900   0.7925 -0.4555000E-02 1.212000 
1 1 1   24   11   24 o   14.580   1.6020   13.750   2.5630   15.420   1.9230 -1.674000 3.204000 
1 1 1   24   11   25 o   41.590   0.6809   44.330   1.0680   38.840   0.8451 5.487000 1.362000 
1 1 1   24   11   26 o   86.750   0.5334   86.150   0.8087   87.340   0.6957 -1.192000 1.067000 
1 1 1   24   11   27 o   47.510   0.5663   47.310   0.8703   47.720   0.7248 -0.4072000 1.133000 
1 1 1   24   11   28 o   34.430   0.6701   35.210   0.9543   33.650   0.9409 1.562000 1.340000 
1 1 1   24   11   29 o   34.610   0.6669   34.680   0.9665   34.550   0.9191 0.1337000 1.334000 
1 1 1   24   11   30 o   55.180   0.4999   55.220   0.7246   55.150   0.6888 0.6882000E-01 0.9998000 
1 1 1   24   11   31 o   73.490   0.4905   72.290   0.7007   74.700   0.6866 -2.405000 0.9810000 
1 1 1   24   11   32 o   31.590   0.7366   31.480   1.1080   31.690   0.9711 -0.2086000 1.473000 
1 1 1   24   11   33 o   68.680   0.4926   67.910   0.7088   69.450   0.6843 -1.538000 0.9852000 
1 1 1   24   11   34 o   39.060   0.6489   38.400   0.9796   39.720   0.8513 -1.316000 1.298000 
1 1 1   24   11   35 o   6.0180   1.9040   5.1950   2.5630   6.8410   2.8160 -1.646000 3.808000 
1 1 1   24   11   36 o   16.800   1.3890   17.950   1.9290   15.640   1.9990 2.310000 2.778000 
1 1 1   24   11   37 o   30.520   0.8116   30.300   1.2120   30.730   1.0800 -0.4239000 1.623000 
1 1 1   24   11   38 o   21.680   1.1270   21.210   1.7160   22.150   1.4610 -0.9398000 2.254000 
1 1 1   24   11   39 o   47.980   0.5850   47.160   0.8582   48.790   0.7952 -1.628000 1.170000 
1 1 1   24   11   40 o   34.410   0.7486   33.880   1.1120   34.940   1.0020 -1.065000 1.497000 
1 1 1   24   11   41 o   62.820   0.5599   61.690   0.8672   63.940   0.7085 -2.256000 1.120000 
1 1 1   24   11   42 o   20.070   1.3070   21.050   1.9520   19.090   1.7370 1.966000 2.613000 
1 1 1   24   11   43 f   25.510   1.0970   27.230   1.5000   23.800   1.6010 3.429000 2.194000 
1 1 1   24   11   44 o   45.030   0.5949   44.680   0.8481   45.390   0.8346 -0.7094000 1.190000 
1 1 1   24   11   45 o   18.930   1.2680   18.530   1.8540   19.330   1.7320 -0.7972000 2.537000 
1 1 1   24   11   46 o   6.2640   1.9300   7.1380   2.8950   5.3900   2.5540 1.748000 3.861000 
1 1 1   24   11   47 o   31.660   0.7424   32.150   1.0330   31.160   1.0660 0.9869000 1.485000 
1 1 1   24   11   48 o   19.000   1.1980   17.460   1.8340   20.550   1.5420 -3.091000 2.396000 
1 1 1   24   11   49 o   33.320   0.9585   30.880   1.3460   35.760   1.3650 -4.880000 1.917000 
1 1 1   24   11   50 o   18.210   1.2450   19.940   1.5720   16.490   1.9300 3.450000 2.489000 
1 1 1   24   11   51 o   12.810   1.8720   16.940   2.2930   8.6790   2.9600 8.256000 3.744000 
1 1 1   24   11   52 o   8.4740   2.0400   8.1560   2.8840   8.7920   2.8860 -0.6364000 4.080000 
1 1 1   24   11   53 o   8.7530   1.9710   9.0710   3.0050   8.4350   2.5510 0.6359000 3.942000 
1 1 1   24   11   54 f   17.280   1.2470   17.380   2.0320   17.180   1.4450 0.2057000 2.494000 
1 1 1   24   11   55 o   15.020   1.3670   13.890   2.2370   16.150   1.5710 -2.257000 2.734000 
1 1 1   24   11   56 o   15.090   1.2680   14.950   1.8190   15.220   1.7670 -0.2726000 2.536000 
1 1 1   24   11   57 o   8.2220   1.8440   9.0050   2.5950   7.4380   2.6220 1.568000 3.689000 
1 1 1   24   11   58 f   9.7800   1.7160   8.1850   2.6280   11.370   2.2070 -3.190000 3.432000 
1 1 1   24   12    0 f   23.850   1.3460   23.850   1.3460   23.850   1.3460 0.000000 0.000000 
1 1 1   24   12    1 o  150.100   0.7135  149.500   1.0050  150.600   1.0130 -1.126000 1.427000 
1 1 1   24   12    2 o  110.700   0.6136  109.500   0.8013  112.000   0.9295 -2.485000 1.227000 
1 1 1   24   12    3 o  131.300   0.6400  131.200   0.9048  131.300   0.9053 -0.1405000 1.280000 
1 1 1   24   12    4 o   18.330   1.3320   17.240   1.8830   19.420   1.8840 -2.179000 2.664000 
1 1 1   24   12    5 o   54.160   0.5550   54.750   0.8192   53.580   0.7489 1.168000 1.110000 
1 1 1   24   12    6 o  103.500   0.5496  103.100   0.7713  103.800   0.7833 -0.6938000 1.099000 
1 1 1   24   12    7 o  157.400   0.7426  159.000   1.0580  155.900   1.0430 3.060000 1.485000 
1 1 1   24   12    8 o   97.460   0.5715   97.200   0.7454   97.720   0.8665 -0.5264000 1.143000 
1 1 1   24   12    9 o  119.900   0.6003  119.400   0.8439  120.300   0.8539 -0.9020000 1.201000 
1 1 1   24   12   10 o  129.800   0.6839  130.300   0.8998  129.300   1.0300 1.054000 1.368000 
1 1 1   24   12   11 o   26.040   1.0390   24.740   1.5860   27.350   1.3450 -2.603000 2.079000 
1 1 1   24   12   12 f  141.100   0.6779  141.800   0.9604  140.500   0.9570 1.327000 1.356000 
1 1 1   24   12   13 o  140.500   0.6750  140.900   0.9553  140.000   0.9540 0.8862000 1.350000 
1 1 1   24   12   14 o   69.590   0.5312   70.750   0.7988   68.420   0.7005 2.334000 1.062000 
1 1 1   24   12   15 o   55.820   0.5576   56.360   0.8370   55.280   0.7370 1.083000 1.115000 
1 1 1   24   12   16 o   47.180   0.5873   47.600   0.8746   46.760   0.7840 0.8369000 1.175000 
1 1 1   24   12   17 f  135.400   0.7051  137.300   1.0760  133.600   0.9114 3.668000 1.410000 
1 1 1   24   12   18 o   7.2390   1.9550   9.6090   3.1570   4.8700   2.3080 4.739000 3.910000 
1 1 1   24   12   19 o   32.490   0.7511   32.200   1.1440   32.790   0.9733 -0.5898000 1.502000 
1 1 1   24   12   20 o   42.810   0.5499   42.480   0.8080   43.150   0.7463 -0.6664000 1.100000 
1 1 1   24   12   21 o   33.820   0.6564   33.530   0.9545   34.120   0.9012 -0.5876000 1.313000 
1 1 1   24   12   22 o   14.780   1.4470   15.500   1.9630   14.050   2.1270 1.452000 2.894000 
1 1 1   24   12   23 o  116.500   0.5786  116.800   0.8228  116.300   0.8137 0.5737000 1.157000 
1 1 1   24   12   24 o   67.190   0.4726   67.320   0.6791   67.070   0.6574 0.2468000 0.9452000 
1 1 1   24   12   25 o   54.760   0.4963   54.210   0.7228   55.310   0.6802 -1.110000 0.9925000 
1 1 1   24   12   26 o   86.270   0.6988   83.830   0.9884   88.700   0.9881 -4.866000 1.398000 
1 1 1   24   12   27 o   59.730   0.4909   59.950   0.7170   59.520   0.6706 0.4216000 0.9818000 
1 1 1   24   12   28 o   30.580   0.7447   30.440   1.0940   30.710   1.0110 -0.2677000 1.489000 
1 1 1   24   12   29 o   39.270   0.6100   38.660   0.8925   39.890   0.8318 -1.231000 1.220000 
1 1 1   24   12   30 o   18.490   1.2160   19.930   1.6270   17.050   1.8070 2.887000 2.431000 
1 1 1   24   12   31 o   84.800   0.5034   85.600   0.7232   84.010   0.7006 1.591000 1.007000 
1 1 1   24   12   32 o   6.9010   2.0010   7.7670   3.0030   6.0360   2.6450 1.731000 4.002000 
1 1 1   24   12   33 o   25.250   0.9112   25.290   1.3590   25.210   1.2140 0.8190000E-01 1.822000 
1 1 1   24   12   34 o   18.560   1.5250   21.980   1.5940   15.130   2.5990 6.845000 3.049000 
1 1 1   24   12   35 o   87.080   0.5200   86.690   0.7489   87.470   0.7217 -0.7879000 1.040000 
1 1 1   24   12   36 o   10.290   2.1240   10.860   3.0420   9.7310   2.9640 1.127000 4.248000 
1 1 1   24   12   37 o   12.140   1.9320   13.720   2.5730   10.560   2.8840 3.154000 3.864000 
1 1 1   24   12   38 o   26.770   0.9318   26.100   1.4310   27.440   1.1940 -1.338000 1.864000 
1 1 1   24   12   39 o   45.280   0.6075   44.940   0.8976   45.610   0.8188 -0.6652000 1.215000 
1 1 1   24   12   40 o   51.880   0.6159   52.010   0.9597   51.740   0.7720 0.2696000 1.232000 
1 1 1   24   12   41 o   41.850   0.7165   42.690   1.1270   41.010   0.8848 1.683000 1.433000 
1 1 1   24   12   42 o   36.130   0.8006   36.270   1.2700   35.990   0.9753 0.2782000 1.601000 
1 1 1   24   12   43 o   46.370   0.5748   45.050   0.8304   47.690   0.7950 -2.639000 1.150000 
1 1 1   24   12   44 o   34.700   0.7162   34.190   1.0190   35.220   1.0070 -1.033000 1.432000 
1 1 1   24   12   45 o   25.390   0.9408   23.190   1.4500   27.600   1.1990 -4.403000 1.882000 
1 1 1   24   12   46 o   26.050   0.8935   26.970   1.2230   25.130   1.3030 1.847000 1.787000 
1 1 1   24   12   47 o   18.370   1.2490   16.770   1.9450   19.960   1.5670 -3.199000 2.497000 
1 1 1   24   12   48 o   28.950   0.8041   30.140   1.0840   27.750   1.1880 2.392000 1.608000 
1 1 1   24   12   49 o   7.3530   1.9050   9.5490   2.9450   5.1570   2.4160 4.392000 3.810000 
1 1 1   24   12   50 o   27.220   0.8060   27.110   1.1670   27.320   1.1120 -0.2094000 1.612000 
1 1 1   24   12   51 o   25.990   0.9599   27.480   1.4950   24.490   1.2040 2.987000 1.920000 
1 1 1   24   12   52 o   9.4620   1.9720   9.9660   2.8480   8.9570   2.7270 1.008000 3.943000 
1 1 1   24   12   53 o   6.4800   1.7130   4.7500   2.2790   8.2100   2.5580 -3.460000 3.426000 
1 1 1   24   12   54 o   11.520   1.8570   8.6990   3.1290   14.350   2.0000 -5.650000 3.713000 
1 1 1   24   12   55 o   7.5690   1.9400   9.0650   2.9650   6.0730   2.5020 2.992000 3.879000 
1 1 1   24   12   56 o   11.070   1.7110   12.240   2.3050   9.9110   2.5300 2.327000 3.422000 
1 1 1   24   12   57 o   14.520   1.2660   15.850   1.6430   13.190   1.9250 2.665000 2.531000 
1 1 1   24   12   58 o   13.980   1.5110   16.710   1.5330   11.250   2.6050 5.461000 3.022000 
1 1 1   24   13    0 o   65.350   0.7277   65.350   0.7277   65.350   0.7277 0.000000 0.000000 
1 1 1   24   13    1 o  147.500   0.7068  147.100   0.9976  147.900   1.0020 -0.8323000 1.414000 
1 1 1   24   13    2 o  133.600   0.6544  133.500   0.9273  133.700   0.9235 -0.2088000 1.309000 
1 1 1   24   13    3 o   83.260   0.5150   82.910   0.7264   83.600   0.7303 -0.6947000 1.030000 
1 1 1   24   13    4 o   47.280   0.5934   47.090   0.8597   47.460   0.8182 -0.3638000 1.187000 
1 1 1   24   13    5 o   81.820   0.5139   82.290   0.7323   81.360   0.7213 0.9343000 1.028000 
1 1 1   24   13    6 o  130.800   0.6440  130.700   0.9093  130.900   0.9121 -0.2422000 1.288000 
1 1 1   24   13    7 o   34.140   0.8312   32.900   1.1400   35.380   1.2100 -2.480000 1.662000 
1 1 1   24   13    8 o   60.060   0.6691   59.110   0.8773   61.020   1.0100 -1.908000 1.338000 
1 1 1   24   13    9 o  126.600   0.6297  126.500   0.8898  126.700   0.8913 -0.1859000 1.259000 
1 1 1   24   13   10 o   95.490   0.5343   95.740   0.7522   95.240   0.7589 0.4943000 1.069000 
1 1 1   24   13   11 o   64.280   0.5127   64.000   0.7242   64.550   0.7258 -0.5482000 1.025000 
1 1 1   24   13   12 o   63.570   0.6281   64.250   1.0370   62.890   0.7095 1.364000 1.256000 
1 1 1   24   13   13 o   77.020   0.5427   76.600   0.7383   77.450   0.7957 -0.8503000 1.085000 
1 1 1   24   13   14 o  114.100   0.5803  114.000   0.8198  114.300   0.8214 -0.3337000 1.161000 
1 1 1   24   13   15 o  105.700   0.5551  105.000   0.7874  106.400   0.7827 -1.390000 1.110000 
1 1 1   24   13   16 o   77.130   0.4949   78.120   0.7070   76.130   0.6927 1.981000 0.9898000 
1 1 1   24   13   17 o  102.000   0.5382  103.000   0.7674  101.000   0.7547 1.963000 1.076000 
1 1 1   24   13   18 o   39.770   0.6114   39.330   0.8947   40.210   0.8335 -0.8812000 1.223000 
1 1 1   24   13   19 o   89.470   0.5015   90.120   0.7185   88.810   0.6999 1.313000 1.003000 
1 1 1   24   13   20 o   37.620   0.6092   37.460   0.8698   37.780   0.8533 -0.3233000 1.218000 
1 1 1   24   13   21 o   27.500   0.8728   26.680   1.1990   28.320   1.2690 -1.647000 1.746000 
1 1 1   24   13   22 o   35.130   0.6720   34.720   0.9769   35.540   0.9231 -0.8169000 1.344000 
1 1 1   24   13   23 o  131.500   0.6358  132.200   0.9073  130.700   0.8909 1.430000 1.272000 
1 1 1   24   13   24 o   79.980   0.4910   80.210   0.7124   79.750   0.6760 0.4651000 0.9821000 
1 1 1   24   13   25 o   40.980   0.8512   39.060   1.2530   42.900   1.1520 -3.839000 1.702000 
1 1 1   24   13   26 o   36.430   0.7629   35.100   1.1560   37.760   0.9959 -2.663000 1.526000 
1 1 1   24   13   27 o   43.000   0.5799   43.200   0.8576   42.800   0.7808 0.4049000 1.160000 
1 1 1   24   13   28 o   29.980   0.7766   30.150   1.1640   29.810   1.0290 0.3438000 1.553000 
1 1 1   24   13   29 o   67.490   0.4876   66.940   0.7062   68.030   0.6727 -1.088000 0.9753000 
1 1 1   24   13   30 o   17.560   1.3160   16.000   2.0690   19.120   1.6270 -3.118000 2.632000 
1 1 1   24   13   31 o   88.240   0.5124   88.000   0.7346   88.490   0.7145 -0.4837000 1.025000 
1 1 1   24   13   32 o   7.5330   2.0020   6.0470   2.6870   9.0200   2.9670 -2.973000 4.003000 
1 1 1   24   13   33 o   6.9330   2.0740   7.3510   3.0990   6.5150   2.7580 0.8351000 4.148000 
1 1 1   24   13   34 f   12.420   2.5000   11.200   3.7960   13.650   3.2540 -2.448000 5.000000 
1 1 1   24   13   35 o   83.910   0.5142   84.100   0.7404   83.710   0.7137 0.3937000 1.028000 
1 1 1   24   13   36 o   10.360   2.0970   12.080   2.9210   8.6300   3.0080 3.451000 4.193000 
1 1 1   24   13   37 f   9.6240   2.1540   10.210   3.0920   9.0380   2.9990 1.171000 4.308000 
1 1 1   24   13   38 o   30.880   0.9072   28.840   1.4760   32.920   1.0550 -4.083000 1.814000 
1 1 1   24   13   39 o   27.170   0.9982   26.610   1.5750   27.740   1.2270 -1.125000 1.996000 
1 1 1   24   13   40 o   33.560   0.8386   33.970   1.2840   33.150   1.0790 0.8156000 1.677000 
1 1 1   24   13   41 o   34.210   0.7509   35.630   1.0160   32.800   1.1060 2.827000 1.502000 
1 1 1   24   13   42 o   14.300   1.7520   12.530   2.7660   16.080   2.1500 -3.551000 3.503000 
1 1 1   24   13   43 o   51.640   0.5537   50.980   0.7936   52.310   0.7723 -1.337000 1.107000 
1 1 1   24   13   44 o   22.490   1.0350   21.940   1.5320   23.040   1.3930 -1.098000 2.070000 
1 1 1   24   13   45 o   38.850   0.8168   38.980   1.2510   38.710   1.0510 0.2652000 1.634000 
1 1 1   24   13   46 o   39.760   0.6273   39.360   0.8838   40.160   0.8906 -0.7939000 1.255000 
1 1 1   24   13   47 o   10.860   1.9960   9.3520   3.0530   12.370   2.5730 -3.016000 3.993000 
1 1 1   24   13   48 o   39.850   0.6316   41.060   0.8556   38.640   0.9293 2.417000 1.263000 
1 1 1   24   13   49 o   18.520   1.1180   20.100   1.5570   16.940   1.6050 3.159000 2.236000 
1 1 1   24   13   50 o   10.550   2.1010   11.680   3.0810   9.4270   2.8590 2.255000 4.203000 
1 1 1   24   13   51 o   5.7790   1.8760   6.5230   2.9210   5.0360   2.3540 1.487000 3.752000 
1 1 1   24   13   52 o   12.620   1.5940   13.230   2.3280   12.000   2.1790 1.233000 3.188000 
1 1 1   24   13   53 o   9.5240   1.8420   12.310   2.5410   6.7430   2.6680 5.562000 3.684000 
1 1 1   24   13   54 o   6.6890   1.8620   7.9740   2.8690   5.4040   2.3760 2.570000 3.725000 
1 1 1   24   13   55 o   21.990   0.8953   23.270   1.3270   20.720   1.2020 2.545000 1.791000 
1 1 1   24   13   56 o   13.590   1.4190   14.900   1.8210   12.280   2.1760 2.618000 2.837000 
1 1 1   24   13   57 o   8.0590   1.8490   6.9570   2.6670   9.1620   2.5610 -2.205000 3.698000 
1 1 1   24   14    0 o  144.000   0.9805  144.000   0.9805  144.000   0.9805 0.000000 0.000000 
1 1 1   24   14    1 o  162.000   0.7651  162.900   1.0890  161.000   1.0750 1.842000 1.530000 
1 1 1   24   14    2 o   87.860   0.5245   87.150   0.7384   88.570   0.7452 -1.419000 1.049000 
1 1 1   24   14    3 f   78.180   0.6012   77.100   0.8615   79.270   0.8387 -2.174000 1.202000 
1 1 1   24   14    4 o   72.210   0.5515   72.540   0.7288   71.890   0.8280 0.6542000 1.103000 
1 1 1   24   14    5 o   36.510   0.7868   36.720   1.0950   36.290   1.1300 0.4324000 1.574000 
1 1 1   24   14    6 o  150.600   0.7737  151.300   1.0210  150.000   1.1630 1.313000 1.547000 
1 1 1   24   14    7 o  159.000   0.7528  158.900   1.0640  159.000   1.0650 -0.6187000E-01 1.506000 
1 1 1   24   14    8 f   96.400   0.5434   96.420   0.7661   96.370   0.7709 0.4604000E-01 1.087000 
1 1 1   24   14    9 o   68.710   0.5216   67.700   0.7441   69.730   0.7310 -2.025000 1.043000 
1 1 1   24   14   10 o   75.860   0.6455   77.920   0.8572   73.810   0.9653 4.115000 1.291000 
1 1 1   24   14   11 o  111.600   0.5799  113.000   0.8350  110.100   0.8049 2.918000 1.160000 
1 1 1   24   14   12 o  100.600   0.5455  101.600   0.7809   99.560   0.7618 2.040000 1.091000 
1 1 1   24   14   13 o  112.900   0.5813  112.700   0.8249  113.100   0.8192 -0.3724000 1.163000 
1 1 1   24   14   14 o  177.800   0.8250  177.400   1.1650  178.200   1.1680 -0.8420000 1.650000 
1 1 1   24   14   15 o  103.000   0.5921  103.400   0.9064  102.500   0.7620 0.9519000 1.184000 
1 1 1   24   14   16 o   63.520   0.4950   64.160   0.7152   62.880   0.6844 1.284000 0.9899000 
1 1 1   24   14   17 f   61.900   0.4986   62.740   0.7274   61.060   0.6820 1.680000 0.9972000 
1 1 1   24   14   18 o   6.2770   1.8890   5.4630   2.5110   7.0900   2.8230 -1.627000 3.779000 
1 1 1   24   14   19 o   73.030   0.4841   73.660   0.6986   72.410   0.6704 1.245000 0.9682000 
1 1 1   24   14   20 o   40.580   0.5950   41.650   0.8458   39.500   0.8370 2.147000 1.190000 
1 1 1   24   14   21 o  137.600   0.6587  138.700   0.9398  136.500   0.9233 2.194000 1.317000 
1 1 1   24   14   22 o   14.410   1.5770   13.990   2.3250   14.820   2.1320 -0.8251000 3.154000 
1 1 1   24   14   23 o   94.580   0.5164   94.510   0.7311   94.660   0.7294 -0.1490000 1.033000 
1 1 1   24   14   24 o   68.860   0.4805   69.040   0.6914   68.670   0.6673 0.3742000 0.9609000 
1 1 1   24   14   25 o   64.770   0.5681   64.750   0.8124   64.790   0.7943 -0.3819000E-01 1.136000 
1 1 1   24   14   26 o   74.780   0.4871   74.770   0.6974   74.800   0.6804 -0.3332000E-01 0.9743000 
1 1 1   24   14   27 o   51.120   0.5259   50.940   0.7594   51.290   0.7278 -0.3518000 1.052000 
1 1 1   24   14   28 o   35.300   0.6777   34.840   0.9894   35.750   0.9265 -0.9100000 1.355000 
1 1 1   24   14   29 o   70.940   0.4853   70.860   0.6952   71.020   0.6773 -0.1622000 0.9706000 
1 1 1   24   14   30 o   28.840   0.9413   29.970   1.3680   27.710   1.2930 2.257000 1.883000 
1 1 1   24   14   31 o   35.800   0.6725   36.720   0.9649   34.890   0.9371 1.825000 1.345000 
1 1 1   24   14   32 o   29.560   0.9189   28.190   1.4090   30.940   1.1800 -2.750000 1.838000 
1 1 1   24   14   33 o   24.170   1.0750   24.250   1.6930   24.090   1.3250 0.1568000 2.150000 
1 1 1   24   14   34 o   14.860   1.8170   15.700   2.2650   14.020   2.8410 1.680000 3.633000 
1 1 1   24   14   35 o   22.150   1.1030   20.900   1.7440   23.410   1.3490 -2.510000 2.205000 
1 1 1   24   14   36 o   60.550   0.5647   60.550   0.8654   60.550   0.7256 -0.6638000E-03 1.129000 
1 1 1   24   14   37 o   17.030   1.5690   16.140   2.5130   17.920   1.8780 -1.783000 3.137000 
1 1 1   24   14   38 o   68.000   0.5631   68.110   0.8736   67.890   0.7108 0.2219000 1.126000 
1 1 1   24   14   39 o   6.4760   1.9530   5.6450   2.6020   7.3070   2.9150 -1.662000 3.907000 
1 1 1   24   14   40 o   32.730   0.7748   32.340   1.0960   33.130   1.0950 -0.7804000 1.550000 
1 1 1   24   14   41 o   28.850   0.8780   28.090   1.2850   29.610   1.1970 -1.524000 1.756000 
1 1 1   24   14   42 o   26.450   0.9311   25.090   1.4000   27.800   1.2280 -2.711000 1.862000 
1 1 1   24   14   43 o   50.020   0.5606   49.110   0.7856   50.940   0.7999 -1.829000 1.121000 
1 1 1   24   14   44 o   38.730   0.6577   38.100   0.9329   39.360   0.9274 -1.255000 1.315000 
1 1 1   24   14   45 o   8.6550   2.1360   8.7500   3.0510   8.5610   2.9920 0.1885000 4.273000 
1 1 1   24   14   46 o   23.740   0.9924   22.540   1.4920   24.950   1.3080 -2.409000 1.985000 
1 1 1   24   14   47 o   15.700   1.3720   16.690   1.9510   14.710   1.9290 1.985000 2.744000 
1 1 1   24   14   48 o   22.540   1.0030   21.800   1.4280   23.280   1.4090 -1.482000 2.006000 
1 1 1   24   14   49 o   12.340   1.7650   11.590   2.6660   13.100   2.3140 -1.509000 3.530000 
1 1 1   24   14   50 o   34.570   0.6744   35.900   0.9487   33.240   0.9587 2.655000 1.349000 
1 1 1   24   14   51 o   7.7350   1.8770   5.6700   2.5570   9.7990   2.7500 -4.129000 3.755000 
1 1 1   24   14   52 o   10.690   1.9980   10.440   2.8450   10.950   2.8070 -0.5073000 3.997000 
1 1 1   24   14   53 o   8.8150   2.0540   10.070   2.9750   7.5560   2.8320 2.518000 4.107000 
1 1 1   24   14   54 o   6.5620   1.8030   8.1060   2.7600   5.0180   2.3210 3.088000 3.606000 
1 1 1   24   14   55 o   13.080   1.5680   14.100   2.1950   12.060   2.2400 2.040000 3.136000 
1 1 1   24   14   56 o   9.6490   1.8880   9.6220   2.7290   9.6770   2.6100 -0.5574000E-01 3.776000 
1 1 1   24   14   57 o   6.9420   1.7120   4.6980   2.2080   9.1860   2.6170 -4.488000 3.424000 
1 1 1   24   15    0 o   36.510   1.1360   36.510   1.1360   36.510   1.1360 0.000000 0.000000 
1 1 1   24   15    1 o   32.100   0.8791   31.230   1.3440   32.980   1.1330 -1.752000 1.758000 
1 1 1   24   15    2 o   64.120   0.5795   64.210   0.7704   64.030   0.8660 0.1767000 1.159000 
1 1 1   24   15    3 o  109.200   0.5753  109.200   0.8131  109.100   0.8140 0.8861000E-01 1.151000 
1 1 1   24   15    4 o   36.640   0.7722   36.240   1.0620   37.040   1.1220 -0.8032000 1.544000 
1 1 1   24   15    5 o  142.900   0.6925  143.700   0.9878  142.100   0.9707 1.638000 1.385000 
1 1 1   24   15    6 o  142.200   0.6922  142.600   0.9829  141.800   0.9749 0.8538000 1.384000 
1 1 1   24   15    7 o  118.700   0.6098  119.300   0.8658  118.100   0.8590 1.200000 1.220000 
1 1 1   24   15    8 o  110.800   0.5834  111.200   0.8263  110.500   0.8239 0.7179000 1.167000 
1 1 1   24   15    9 o   53.820   0.5701   53.980   0.7863   53.670   0.8259 0.3092000 1.140000 
1 1 1   24   15   10 o  121.300   0.6130  120.000   0.8589  122.600   0.8748 -2.669000 1.226000 
1 1 1   24   15   11 o   39.790   0.6775   39.170   0.9661   40.400   0.9501 -1.227000 1.355000 
1 1 1   24   15   12 o   87.330   0.5192   87.980   0.7454   86.670   0.7230 1.305000 1.038000 
1 1 1   24   15   13 o  166.300   0.8426  167.100   1.2800  165.600   1.0950 1.534000 1.685000 
1 1 1   24   15   14 o  213.700   0.9775  214.100   1.3860  213.300   1.3790 0.7908000 1.955000 
1 1 1   24   15   15 o   76.630   0.5427   76.670   0.7057   76.600   0.8247 0.7255000E-01 1.085000 
1 1 1   24   15   16 o   55.390   0.5280   55.680   0.7633   55.090   0.7297 0.5883000 1.056000 
1 1 1   24   15   17 o   35.970   0.7344   36.960   0.9651   34.980   1.1070 1.979000 1.469000 
1 1 1   24   15   18 o   5.9600   1.8490   7.4930   3.0130   4.4270   2.1440 3.066000 3.698000 
1 1 1   24   15   19 o   39.500   0.6188   39.610   0.9074   39.390   0.8415 0.2150000 1.238000 
1 1 1   24   15   20 o   36.390   0.6689   37.300   0.9407   35.480   0.9513 1.824000 1.338000 
1 1 1   24   15   21 o  139.500   0.6667  140.000   0.9483  139.000   0.9374 1.003000 1.333000 
1 1 1   24   15   22 o   9.8230   1.9870   11.820   2.7470   7.8290   2.8720 3.988000 3.974000 
1 1 1   24   15   23 o   39.360   0.6183   39.040   0.9014   39.680   0.8465 -0.6463000 1.237000 
1 1 1   24   15   24 o   42.730   0.6782   42.280   1.0080   43.180   0.9074 -0.8906000 1.356000 
1 1 1   24   15   25 o   60.220   0.4962   60.710   0.7186   59.720   0.6844 0.9845000 0.9923000 
1 1 1   24   15   26 o   80.580   0.4930   80.430   0.7107   80.730   0.6835 -0.3066000 0.9860000 
1 1 1   24   15   27 o   62.810   0.4926   62.930   0.7154   62.680   0.6774 0.2536000 0.9852000 
1 1 1   24   15   28 o   5.7380   1.8250   5.8700   2.6310   5.6050   2.5300 0.2652000 3.651000 
1 1 1   24   15   29 o   46.730   0.5525   46.910   0.7887   46.560   0.7739 0.3486000 1.105000 
1 1 1   24   15   30 o   34.230   0.6909   34.240   1.0080   34.220   0.9454 0.2332000E-01 1.382000 
1 1 1   24   15   31 o   5.2700   1.7440   5.0580   2.4110   5.4820   2.5220 -0.4236000 3.489000 
1 1 1   24   15   32 o   23.210   1.0880   23.610   1.4760   22.800   1.5970 0.8084000 2.175000 
1 1 1   24   15   33 o   18.340   1.3250   18.780   1.8290   17.890   1.9170 0.8924000 2.650000 
1 1 1   24   15   34 o   28.200   0.9557   28.310   1.4820   28.090   1.2070 0.2208000 1.911000 
1 1 1   24   15   35 o   33.220   0.8315   32.850   1.2900   33.580   1.0500 -0.7236000 1.663000 
1 1 1   24   15   36 o   40.950   0.6971   40.060   1.0700   41.850   0.8941 -1.785000 1.394000 
1 1 1   24   15   37 f   45.460   0.6061   44.690   0.8670   46.240   0.8473 -1.542000 1.212000 
1 1 1   24   15   38 o   18.650   1.3400   20.150   1.7860   17.160   1.9990 2.990000 2.680000 
1 1 1   24   15   39 o   40.760   0.6499   40.150   0.9218   41.370   0.9165 -1.227000 1.300000 
1 1 1   24   15   40 o   34.190   0.7562   33.860   1.0570   34.520   1.0820 -0.6602000 1.512000 
1 1 1   24   15   41 o   35.340   0.7419   34.580   1.0590   36.090   1.0390 -1.508000 1.484000 
1 1 1   24   15   42 o   8.4320   2.1780   8.0890   3.0770   8.7750   3.0820 -0.6859000 4.355000 
1 1 1   24   15   43 o   8.3800   2.1160   7.1920   2.9590   9.5680   3.0270 -2.376000 4.233000 
1 1 1   24   15   44 o   18.610   1.5650   16.880   2.4230   20.340   1.9800 -3.465000 3.129000 
1 1 1   24   15   45 o   18.300   1.2100   17.570   1.9200   19.040   1.4720 -1.468000 2.420000 
1 1 1   24   15   46 o   16.400   1.3230   17.600   1.8180   15.190   1.9220 2.408000 2.646000 
1 1 1   24   15   47 o   11.300   1.8030   8.0790   2.9900   14.520   2.0150 -6.445000 3.605000 
1 1 1   24   15   48 o   7.2250   1.9580   8.2160   2.9000   6.2350   2.6320 1.980000 3.916000 
1 1 1   24   15   49 o   5.5080   1.7240   4.2280   2.0780   6.7890   2.7520 -2.561000 3.448000 
1 1 1   24   15   50 o   28.860   0.9252   33.910   1.3520   23.810   1.2640 10.10000 1.850000 
1 1 1   24   15   51 o   6.0880   1.8120   7.5600   2.8870   4.6170   2.1910 2.943000 3.624000 
1 1 1   24   15   52 o   17.090   1.3750   16.450   1.9860   17.730   1.9030 -1.280000 2.750000 
1 1 1   24   15   53 o   15.330   1.7740   14.370   2.8790   16.290   2.0720 -1.924000 3.547000 
1 1 1   24   15   54 o   9.0610   1.9880   10.410   2.7440   7.7140   2.8780 2.692000 3.977000 
1 1 1   24   15   55 o   16.140   1.2920   16.500   1.8450   15.770   1.8080 0.7268000 2.583000 
1 1 1   24   15   56 f   8.6560   1.9420   9.0940   2.7820   8.2170   2.7120 0.8775000 3.885000 
1 1 1   24   15   57 o   7.1040   1.8830   8.0650   2.7810   6.1430   2.5410 1.921000 3.767000 
1 1 1   24   16    0 o   8.6290   3.2590   8.6290   3.2590   8.6290   3.2590 0.000000 0.000000 
1 1 1   24   16    1 o  194.100   0.8978  194.000   1.2690  194.200   1.2700 -0.2589000 1.796000 
1 1 1   24   16    2 o   83.410   0.5847   82.920   0.9002   83.910   0.7464 -0.9937000 1.169000 
1 1 1   24   16    3 o   52.590   0.7561   50.340   1.1970   54.840   0.9238 -4.506000 1.512000 
1 1 1   24   16    4 o   74.650   0.6040   72.800   0.8548   76.500   0.8535 -3.708000 1.208000 
1 1 1   24   16    5 o  103.500   0.6110  103.300   0.9273  103.800   0.7959 -0.5185000 1.222000 
1 1 1   24   16    6 o  127.000   0.6864  126.900   0.9008  127.100   1.0360 -0.1534000 1.373000 
1 1 1   24   16    7 o  106.200   0.5732  106.300   0.8128  106.100   0.8085 0.2540000 1.146000 
1 1 1   24   16    8 o   60.330   0.5430   59.630   0.7548   61.030   0.7807 -1.401000 1.086000 
1 1 1   24   16    9 o   59.630   0.5404   58.690   0.7554   60.580   0.7731 -1.890000 1.081000 
1 1 1   24   16   10 o  102.600   0.5564  101.600   0.7808  103.600   0.7928 -1.938000 1.113000 
1 1 1   24   16   11 o  119.300   0.6041  118.700   0.8504  119.900   0.8582 -1.229000 1.208000 
1 1 1   24   16   12 o   72.050   0.5056   72.730   0.7146   71.380   0.7156 1.350000 1.011000 
1 1 1   24   16   13 o   62.100   0.5498   63.640   0.8206   60.550   0.7319 3.090000 1.100000 
1 1 1   24   16   14 o  180.000   0.8362  180.100   1.1840  180.000   1.1810 0.4353000E-01 1.672000 
1 1 1   24   16   15 o  154.500   0.7318  154.700   1.0370  154.300   1.0320 0.4337000 1.464000 
1 1 1   24   16   16 o   57.280   0.5226   57.560   0.7566   57.000   0.7212 0.5646000 1.045000 
1 1 1   24   16   17 o   61.640   0.4965   61.330   0.7139   61.960   0.6901 -0.6311000 0.9929000 
1 1 1   24   16   18 o   32.620   0.7531   32.680   1.1270   32.570   0.9989 0.1035000 1.506000 
1 1 1   24   16   19 o   33.010   0.7047   32.860   1.0370   33.150   0.9545 -0.2866000 1.409000 
1 1 1   24   16   20 f   33.270   0.7130   32.730   1.0510   33.820   0.9637 -1.082000 1.426000 
1 1 1   24   16   21 f   61.790   0.4885   63.030   0.6909   60.560   0.6909 2.473000 0.9771000 
1 1 1   24   16   22 o   18.350   1.2570   19.040   1.7820   17.670   1.7740 1.367000 2.515000 
1 1 1   24   16   23 o   7.6000   2.2450   7.4040   3.0960   7.7960   3.2510 -0.3918000 4.489000 
1 1 1   24   16   24 o   41.700   0.6942   42.520   0.9725   40.880   0.9910 1.645000 1.388000 
1 1 1   24   16   25 o   32.980   0.7240   32.400   1.0690   33.560   0.9765 -1.155000 1.448000 
1 1 1   24   16   26 o   14.930   1.5750   16.980   1.9870   12.880   2.4450 4.103000 3.151000 
1 1 1   24   16   27 o   53.220   0.5216   53.540   0.7569   52.900   0.7180 0.6448000 1.043000 
1 1 1   24   16   28 o   12.230   1.9600   11.230   3.1080   13.240   2.3880 -2.010000 3.919000 
1 1 1   24   16   29 o   50.510   0.5379   49.860   0.7763   51.160   0.7447 -1.302000 1.076000 
1 1 1   24   16   30 o   15.490   1.5360   13.840   2.4280   17.140   1.8810 -3.300000 3.072000 
1 1 1   24   16   31 o   7.5770   2.1020   7.6090   3.0170   7.5450   2.9260 0.6418000E-01 4.203000 
1 1 1   24   16   32 o   36.610   0.7758   36.150   1.1080   37.060   1.0870 -0.9114000 1.552000 
1 1 1   24   16   33 o   39.850   0.7082   39.490   1.0810   40.200   0.9154 -0.7115000 1.416000 
1 1 1   24   16   34 o   6.7570   2.0030   6.6780   2.8130   6.8350   2.8540 -0.1573000 4.007000 
1 1 1   24   16   35 o   47.310   0.5743   46.520   0.8266   48.090   0.7976 -1.576000 1.149000 
1 1 1   24   16   36 o   32.650   0.7632   32.530   1.0690   32.780   1.0890 -0.2465000 1.526000 
1 1 1   24   16   37 o   35.640   0.7239   35.680   1.0300   35.600   1.0180 0.7920000E-01 1.448000 
1 1 1   24   16   38 o   18.630   1.3520   20.110   1.7350   17.150   2.0740 2.960000 2.704000 
1 1 1   24   16   39 o   8.7230   2.2010   7.8970   3.0960   9.5500   3.1290 -1.653000 4.401000 
1 1 1   24   16   40 o   27.800   0.9290   27.570   1.3270   28.030   1.3010 -0.4574000 1.858000 
1 1 1   24   16   41 o   41.770   0.6629   40.600   0.9395   42.930   0.9354 -2.338000 1.326000 
1 1 1   24   16   42 o   18.640   1.3230   19.530   1.7650   17.760   1.9700 1.766000 2.645000 
1 1 1   24   16   43 f   31.650   0.7501   31.440   1.1110   31.870   1.0080 -0.4329000 1.500000 
1 1 1   24   16   44 o   7.5450   1.9590   5.7390   2.6160   9.3510   2.9170 -3.612000 3.918000 
1 1 1   24   16   45 o   23.020   0.9709   22.340   1.4820   23.700   1.2540 -1.363000 1.942000 
1 1 1   24   16   46 o   12.540   1.7680   11.780   2.7270   13.290   2.2510 -1.512000 3.535000 
1 1 1   24   16   47 o   9.2760   1.9880   6.7910   2.9150   11.760   2.7030 -4.969000 3.975000 
1 1 1   24   16   48 o   8.8400   2.0590   7.5410   2.9110   10.140   2.9130 -2.597000 4.118000 
1 1 1   24   16   49 o   18.750   1.4210   15.170   2.4830   22.320   1.3860 -7.149000 2.843000 
1 1 1   24   16   50 o   6.2790   1.8880   5.0180   2.4260   7.5390   2.8940 -2.521000 3.777000 
1 1 1   24   16   51 o   9.4340   2.0120   8.5290   2.9160   10.340   2.7720 -1.809000 4.023000 
1 1 1   24   16   52 o   7.9950   2.1110   6.4720   2.9140   9.5190   3.0560 -3.046000 4.223000 
1 1 1   24   16   53 o   18.210   1.7210   19.250   2.2970   17.180   2.5640 2.072000 3.442000 
1 1 1   24   16   54 o   6.9210   2.0010   8.1570   3.0660   5.6840   2.5730 2.473000 4.003000 
1 1 1   24   16   55 o   7.0760   1.9680   7.3320   2.8410   6.8200   2.7220 0.5122000 3.935000 
1 1 1   24   16   56 o   6.3690   1.8480   7.0950   2.7470   5.6430   2.4710 1.452000 3.695000 
1 1 1   24   17    0 o   20.910   1.8930   20.910   1.8930   20.910   1.8930 0.000000 0.000000 
1 1 1   24   17    1 o  137.300   0.6733  137.400   0.9527  137.100   0.9517 0.2451000 1.347000 
1 1 1   24   17    2 o  137.300   0.6749  138.300   0.9650  136.200   0.9438 2.093000 1.350000 
1 1 1   24   17    3 o   81.360   0.5293   81.580   0.7362   81.140   0.7606 0.4419000 1.059000 
1 1 1   24   17    4 o  133.100   0.6560  133.000   0.9251  133.200   0.9303 -0.1863000 1.312000 
1 1 1   24   17    5 o  177.500   0.8300  177.400   1.1730  177.600   1.1740 -0.1622000 1.660000 
1 1 1   24   17    6 o  127.900   0.6400  127.400   0.9053  128.500   0.9048 -1.088000 1.280000 
1 1 1   24   17    7 o   58.060   0.5487   58.200   0.7706   57.920   0.7814 0.2843000 1.097000 
1 1 1   24   17    8 o   80.890   0.5689   80.300   0.7303   81.490   0.8724 -1.189000 1.138000 
1 1 1   24   17    9 f   87.120   0.5639   84.860   0.8381   89.380   0.7548 -4.513000 1.128000 
1 1 1   24   17   10 f   68.980   0.5252   69.530   0.7392   68.430   0.7463 1.104000 1.050000 
1 1 1   24   17   11 o   82.020   0.5149   82.630   0.7386   81.410   0.7175 1.216000 1.030000 
1 1 1   24   17   12 o   38.490   0.6632   37.260   0.9708   39.720   0.9037 -2.468000 1.326000 
1 1 1   24   17   13 o   35.770   0.7178   35.820   1.0240   35.720   1.0070 0.9967000E-01 1.436000 
1 1 1   24   17   14 o   95.140   0.5337   95.590   0.7554   94.690   0.7541 0.8974000 1.067000 
1 1 1   24   17   15 o   69.960   0.4972   71.450   0.7096   68.480   0.6966 2.968000 0.9944000 
1 1 1   24   17   16 f   30.530   0.8078   31.350   1.1140   29.710   1.1700 1.643000 1.616000 
1 1 1   24   17   17 o   49.380   0.5668   49.570   0.8286   49.200   0.7735 0.3712000 1.134000 
1 1 1   24   17   18 o   45.930   0.5848   46.000   0.8281   45.850   0.8259 0.1405000 1.170000 
1 1 1   24   17   19 o   19.970   1.1720   20.260   1.7270   19.670   1.5850 0.5972000 2.344000 
1 1 1   24   17   20 o   37.120   0.6552   37.090   0.9658   37.150   0.8857 -0.6016000E-01 1.310000 
1 1 1   24   17   21 o   74.210   0.4913   75.070   0.7054   73.340   0.6840 1.723000 0.9825000 
1 1 1   24   17   22 o   45.420   0.7567   38.670   1.0750   52.170   1.0660 -13.50000 1.513000 
1 1 1   24   17   23 o   7.3300   2.1380   8.3760   3.1410   6.2840   2.9010 2.092000 4.276000 
1 1 1   24   17   24 o   72.600   0.4906   72.460   0.7007   72.730   0.6867 -0.2673000 0.9811000 
1 1 1   24   17   25 o   51.810   0.5315   51.940   0.7756   51.690   0.7268 0.2523000 1.063000 
1 1 1   24   17   26 f   26.820   0.8700   26.100   1.2900   27.550   1.1680 -1.456000 1.740000 
1 1 1   24   17   27 o  124.900   0.6192  125.700   0.8831  124.200   0.8682 1.531000 1.238000 
1 1 1   24   17   28 o   34.180   0.9969   31.550   1.5180   36.810   1.2920 -5.261000 1.994000 
1 1 1   24   17   29 o   75.680   0.5379   75.570   0.8107   75.790   0.7071 -0.2215000 1.076000 
1 1 1   24   17   30 f   16.480   1.5690   15.110   2.5600   17.850   1.8130 -2.734000 3.137000 
1 1 1   24   17   31 f   68.450   0.6180   67.520   1.0220   69.390   0.6946 -1.872000 1.236000 
1 1 1   24   17   32 o   29.480   1.0450   27.860   1.6390   31.100   1.2990 -3.238000 2.091000 
1 1 1   24   17   33 o   45.620   0.5840   44.800   0.8266   46.440   0.8252 -1.637000 1.168000 
1 1 1   24   17   34 o   60.990   0.5105   60.570   0.7196   61.410   0.7244 -0.8355000 1.021000 
1 1 1   24   17   35 o   17.940   1.3480   17.180   1.9810   18.700   1.8280 -1.521000 2.696000 
1 1 1   24   17   36 o   14.840   1.6490   12.810   2.6020   16.870   2.0240 -4.061000 3.297000 
1 1 1   24   17   37 o   11.360   2.0810   9.8240   3.1260   12.890   2.7470 -3.071000 4.162000 
1 1 1   24   17   38 o   47.620   0.6136   47.670   0.8581   47.580   0.8772 0.9005000E-01 1.227000 
1 1 1   24   17   39 o   44.200   0.6396   43.150   0.9279   45.240   0.8805 -2.086000 1.279000 
1 1 1   24   17   40 o   13.210   1.9270   14.400   2.5020   12.020   2.9300 2.387000 3.853000 
1 1 1   24   17   41 o   10.270   3.1420   10.270   3.1420  ?   ?       ?      ? 
1 1 1   24   17   42 o   23.780   0.9864   23.610   1.4760   23.960   1.3090 -0.3448000 1.973000 
1 1 1   24   17   43 o   49.410   0.5953   48.930   0.9486   49.890   0.7194 -0.9537000 1.191000 
1 1 1   24   17   44 o   9.0630   2.1620   9.8670   3.0610   8.2600   3.0540 1.607000 4.324000 
1 1 1   24   17   45 o   11.480   1.9890   13.310   2.6160   9.6520   2.9970 3.663000 3.978000 
1 1 1   24   17   46 o   6.2550   1.9300   6.6760   2.8250   5.8340   2.6310 0.8425000 3.861000 
1 1 1   24   17   47 o   38.030   0.7180   38.540   0.9151   37.530   1.1070 1.004000 1.436000 
1 1 1   24   17   48 o   8.4170   1.9490   10.600   2.8240   6.2380   2.6870 4.358000 3.898000 
1 1 1   24   17   49 o   14.510   1.8680   15.690   2.8950   13.330   2.3620 2.367000 3.737000 
1 1 1   24   17   50 o   29.810   0.7910   29.020   1.1510   30.610   1.0850 -1.598000 1.582000 
1 1 1   24   17   51 o   6.9480   1.9230   8.3400   2.9120   5.5550   2.5140 2.785000 3.847000 
1 1 1   24   17   52 o   18.120   1.3780   17.700   1.8740   18.550   2.0220 -0.8543000 2.757000 
1 1 1   24   17   53 o   24.830   1.4580   16.110   2.3960   33.550   1.6620 -17.43000 2.916000 
1 1 1   24   17   54 o   10.430   1.9260   7.4660   2.9580   13.400   2.4670 -5.937000 3.851000 
1 1 1   24   17   55 o   10.150   1.9680   10.580   2.7840   9.7160   2.7820 0.8667000 3.936000 
1 1 1   24   17   56 o   7.0060   1.9030   5.9450   2.5770   8.0660   2.8010 -2.121000 3.806000 
1 1 1   24   18    0 o  103.400   0.7971  103.400   0.7971  103.400   0.7971 0.000000 0.000000 
1 1 1   24   18    1 o   73.640   0.5440   73.160   0.7790   74.120   0.7594 -0.9632000 1.088000 
1 1 1   24   18    2 o   71.680   0.5292   70.330   0.7489   73.030   0.7479 -2.699000 1.058000 
1 1 1   24   18    3 o  109.400   0.5827  109.800   0.8285  109.000   0.8197 0.8351000 1.165000 
1 1 1   24   18    4 o   87.060   0.5354   87.110   0.7578   87.010   0.7564 0.1005000 1.071000 
1 1 1   24   18    5 o   97.390   0.5507   97.010   0.7816   97.780   0.7760 -0.7666000 1.101000 
1 1 1   24   18    6 o  127.900   0.6413  127.900   0.9076  127.900   0.9062 -0.9430000E-02 1.283000 
1 1 1   24   18    7 f  106.500   0.5731  106.500   0.8166  106.500   0.8043 0.2159000E-02 1.146000 
1 1 1   24   18    8 o   98.270   0.5454   98.660   0.7796   97.880   0.7630 0.7763000 1.091000 
1 1 1   24   18    9 o   50.940   0.6221   50.000   0.9559   51.870   0.7964 -1.871000 1.244000 
1 1 1   24   18   10 o  107.000   0.5660  107.000   0.8012  107.100   0.7996 -0.7548000E-01 1.132000 
1 1 1   24   18   11 o   71.990   0.5964   70.950   0.8460   73.020   0.8410 -2.070000 1.193000 
1 1 1   24   18   12 o   77.750   0.5155   77.920   0.7404   77.570   0.7176 0.3511000 1.031000 
1 1 1   24   18   13 o  143.400   0.6904  143.200   0.9750  143.600   0.9777 -0.4508000 1.381000 
1 1 1   24   18   14 o   61.100   0.5218   61.530   0.7431   60.670   0.7328 0.8614000 1.044000 
1 1 1   24   18   15 o   97.250   0.5412   97.650   0.7716   96.850   0.7592 0.7964000 1.082000 
1 1 1   24   18   16 o   52.030   0.5509   51.960   0.7896   52.090   0.7685 -0.1337000 1.102000 
1 1 1   24   18   17 o   42.630   0.7212   45.110   0.9586   40.160   1.0780 4.948000 1.442000 
1 1 1   24   18   18 o   61.750   0.5175   62.360   0.7421   61.130   0.7215 1.228000 1.035000 
1 1 1   24   18   19 o   49.160   0.5691   51.650   0.8056   46.660   0.8042 4.989000 1.138000 
1 1 1   24   18   20 o   50.400   0.5441   50.190   0.7728   50.620   0.7661 -0.4232000 1.088000 
1 1 1   24   18   21 o   66.700   0.6683   68.300   1.0290   65.090   0.8533 3.215000 1.337000 
1 1 1   24   18   22 o   33.890   0.8324   33.960   1.1970   33.830   1.1570 0.1303000 1.665000 
1 1 1   24   18   23 o   74.270   0.4950   75.310   0.7140   73.230   0.6856 2.080000 0.9899000 
1 1 1   24   18   24 o   69.550   0.4944   70.000   0.7065   69.110   0.6917 0.8887000 0.9888000 
1 1 1   24   18   25 o   69.140   0.4978   69.520   0.7045   68.760   0.7036 0.7636000 0.9957000 
1 1 1   24   18   26 o   27.380   0.9328   29.020   1.3600   25.730   1.2770 3.294000 1.866000 
1 1 1   24   18   27 o   67.320   0.5419   66.970   0.8234   67.670   0.7048 -0.7030000 1.084000 
1 1 1   24   18   28 o   49.220   0.6014   49.260   0.9141   49.170   0.7817 0.8855000E-01 1.203000 
1 1 1   24   18   29 o  108.400   0.5656  107.800   0.7949  109.000   0.8048 -1.209000 1.131000 
1 1 1   24   18   30 o   24.180   0.9963   25.790   1.3400   22.570   1.4750 3.223000 1.993000 
1 1 1   24   18   31 o   22.920   1.3850   24.200   1.5440   21.630   2.3010 2.570000 2.771000 
1 1 1   24   18   32 o   62.470   0.5521   62.920   0.8192   62.030   0.7405 0.8873000 1.104000 
1 1 1   24   18   33 o   25.540   0.9751   24.930   1.4320   26.150   1.3240 -1.224000 1.950000 
1 1 1   24   18   34 o   14.250   1.7330   16.640   2.0590   11.860   2.7870 4.780000 3.465000 
1 1 1   24   18   35 o   9.5920   2.1470   10.350   2.9640   8.8310   3.1070 1.523000 4.294000 
1 1 1   24   18   36 o   22.740   1.0570   23.050   1.5030   22.420   1.4880 0.6206000 2.115000 
1 1 1   24   18   37 o   14.210   1.8630   14.610   2.5520   13.810   2.7150 0.7934000 3.726000 
1 1 1   24   18   38 o   58.760   0.5254   57.830   0.7781   59.700   0.7061 -1.873000 1.051000 
1 1 1   24   18   39 o   40.040   0.6383   39.960   0.9452   40.130   0.8581 -0.1650000 1.277000 
1 1 1   24   18   40 o   30.520   0.9457   29.540   1.3950   31.490   1.2770 -1.950000 1.891000 
1 1 1   24   18   41 o   22.280   1.0730   23.710   1.5320   20.850   1.5030 2.861000 2.146000 
1 1 1   24   18   42 f   33.650   0.7586   34.440   1.0530   32.850   1.0920 1.589000 1.517000 
1 1 1   24   18   43 o   30.220   0.8471   29.880   1.1850   30.550   1.2110 -0.6758000 1.694000 
1 1 1   24   18   44 o   21.780   1.1570   24.100   1.4600   19.450   1.7940 4.654000 2.313000 
1 1 1   24   18   45 o   33.600   0.7320   33.400   1.0740   33.800   0.9949 -0.4006000 1.464000 
1 1 1   24   18   46 o   11.720   1.9630   10.380   3.0020   13.070   2.5290 -2.692000 3.925000 
1 1 1   24   18   47 o   11.400   1.9240   9.9500   2.9480   12.840   2.4730 -2.892000 3.848000 
1 1 1   24   18   48 o   11.080   1.6140   5.3850   2.5620   16.770   1.9640 -11.39000 3.228000 
1 1 1   24   18   49 o   6.9990   1.8760   4.8320   2.3560   9.1660   2.9200 -4.333000 3.752000 
1 1 1   24   18   50 o   19.960   1.1400   18.940   1.7610   20.980   1.4480 -2.041000 2.280000 
1 1 1   24   18   51 o   13.170   1.6870   11.300   2.6800   15.030   2.0510 -3.727000 3.375000 
1 1 1   24   18   52 o   8.1260   2.2010   6.9190   2.8590   9.3330   3.3460 -2.414000 4.402000 
1 1 1   24   18   53 o   9.0370   2.0360   11.340   2.9070   6.7370   2.8510 4.601000 4.072000 
1 1 1   24   18   54 o   13.710   1.7300   12.960   2.5530   14.470   2.3360 -1.512000 3.461000 
1 1 1   24   18   55 o   7.5390   1.9920   6.8220   2.7740   8.2560   2.8590 -1.434000 3.984000 
1 1 1   24   18   56 o   11.520   1.7040   6.6190   2.7090   16.430   2.0670 -9.810000 3.408000 
1 1 1   24   19    0 o   74.820   0.7771   74.820   0.7771   74.820   0.7771 0.000000 0.000000 
1 1 1   24   19    1 o   59.930   0.5526   60.400   0.7839   59.460   0.7791 0.9371000 1.105000 
1 1 1   24   19    2 o  102.900   0.5648  102.800   0.8000  103.000   0.7975 -0.2356000 1.130000 
1 1 1   24   19    3 o   10.830   2.1320   8.1550   3.1630   13.500   2.8590 -5.344000 4.264000 
1 1 1   24   19    4 o   74.980   0.5240   75.350   0.7304   74.610   0.7515 0.7312000 1.048000 
1 1 1   24   19    5 o   20.490   1.2930   19.460   1.9040   21.520   1.7490 -2.060000 2.585000 
1 1 1   24   19    6 o   62.290   0.5238   61.970   0.7414   62.610   0.7401 -0.6394000 1.048000 
1 1 1   24   19    7 o   77.890   0.5529   77.330   0.8439   78.440   0.7146 -1.112000 1.106000 
1 1 1   24   19    8 o   65.940   0.5183   66.040   0.7259   65.840   0.7399 0.1942000 1.037000 
1 1 1   24   19    9 o   57.070   0.5482   57.380   0.7916   56.750   0.7587 0.6343000 1.096000 
1 1 1   24   19   10 o  140.100   0.6815  140.800   0.9690  139.500   0.9585 1.277000 1.363000 
1 1 1   24   19   11 o  109.900   0.5776  109.800   0.8205  109.900   0.8133 -0.3214000E-01 1.155000 
1 1 1   24   19   12 o   65.810   0.5198   65.560   0.7420   66.070   0.7280 -0.5127000 1.040000 
1 1 1   24   19   13 o   88.140   0.5272   88.460   0.7533   87.820   0.7378 0.6417000 1.054000 
1 1 1   24   19   14 o   6.8250   2.0340   6.7350   2.8630   6.9160   2.8890 -0.1805000 4.068000 
1 1 1   24   19   15 o   32.290   1.0100   32.130   1.2880   32.450   1.5580 -0.3271000 2.021000 
1 1 1   24   19   16 o   60.720   0.5140   61.000   0.7326   60.440   0.7212 0.5573000 1.028000 
1 1 1   24   19   17 o  108.200   0.5656  108.300   0.8042  108.200   0.7956 0.1006000 1.131000 
1 1 1   24   19   18 o   73.320   0.5017   74.040   0.7225   72.600   0.6962 1.442000 1.003000 
1 1 1   24   19   19 o   12.150   1.9780   6.7940   2.9530   17.500   2.6320 -10.71000 3.956000 
1 1 1   24   19   20 f   45.150   0.6751   40.150   0.9557   50.160   0.9537 -10.01000 1.350000 
1 1 1   24   19   21 o   97.340   0.5365   96.930   0.7645   97.740   0.7529 -0.8111000 1.073000 
1 1 1   24   19   22 f   29.720   0.8126   29.880   1.1600   29.550   1.1380 0.3315000 1.625000 
1 1 1   24   19   23 o   99.340   0.5804   99.880   0.8761   98.800   0.7616 1.079000 1.161000 
1 1 1   24   19   24 o   72.510   0.5358   73.060   0.8051   71.960   0.7073 1.094000 1.072000 
1 1 1   24   19   25 o   44.280   0.6303   44.790   0.9402   43.770   0.8399 1.021000 1.261000 
1 1 1   24   19   26 o   23.070   0.9660   22.740   1.3660   23.400   1.3660 -0.6632000 1.932000 
1 1 1   24   19   27 o   32.530   0.7515   32.850   1.0710   32.220   1.0540 0.6263000 1.503000 
1 1 1   24   19   28 o   6.8690   2.0010   6.2250   2.7220   7.5130   2.9340 -1.288000 4.002000 
1 1 1   24   19   29 o   91.200   0.5719   90.470   0.7396   91.920   0.8726 -1.450000 1.144000 
1 1 1   24   19   30 f   11.420   2.1640   12.150   3.1130   10.690   3.0050 1.460000 4.327000 
1 1 1   24   19   31 o   10.710   2.1280   8.5230   3.0580   12.910   2.9610 -4.384000 4.256000 
1 1 1   24   19   32 o   53.220   0.5511   52.990   0.7758   53.450   0.7831 -0.4584000 1.102000 
1 1 1   24   19   33 o   55.050   0.5447   55.110   0.7561   54.990   0.7843 0.1178000 1.089000 
1 1 1   24   19   34 o   13.520   1.8760   13.160   2.6970   13.880   2.6090 -0.7234000 3.753000 
1 1 1   24   19   35 o   18.150   1.3740   18.910   2.0560   17.380   1.8250 1.534000 2.749000 
1 1 1   24   19   36 o   7.8900   2.1280   8.5350   3.1260   7.2450   2.8870 1.290000 4.256000 
1 1 1   24   19   37 o   28.590   0.8630   28.770   1.2590   28.400   1.1810 0.3729000 1.726000 
1 1 1   24   19   38 o   26.890   0.9441   27.010   1.3880   26.780   1.2800 0.2287000 1.888000 
1 1 1   24   19   39 o   40.380   0.7205   40.930   1.0700   39.830   0.9655 1.100000 1.441000 
1 1 1   24   19   40 o   11.700   2.0680   12.370   2.8040   11.040   3.0400 1.331000 4.136000 
1 1 1   24   19   41 o   9.2800   2.1400   11.250   3.0670   7.3060   2.9850 3.947000 4.280000 
1 1 1   24   19   42 o   17.140   1.5050   18.750   1.9170   15.540   2.3200 3.208000 3.010000 
1 1 1   24   19   43 o   17.670   1.4330   17.090   2.1360   18.250   1.9110 -1.163000 2.866000 
1 1 1   24   19   44 f   16.010   1.5800   14.720   2.4430   17.310   2.0040 -2.586000 3.160000 
1 1 1   24   19   45 o   32.910   0.7517   32.550   1.0720   33.270   1.0540 -0.7164000 1.503000 
1 1 1   24   19   46 o   10.650   1.6910   5.8880   2.6380   15.410   2.1170 -9.519000 3.382000 
1 1 1   24   19   47 o   12.520   1.8430   12.840   2.5950   12.190   2.6170 0.6518000 3.686000 
1 1 1   24   19   48 o   31.750   0.9563   36.070   1.4910   27.430   1.1970 8.640000 1.913000 
1 1 1   24   19   49 o   7.3640   2.0380   8.1930   2.9740   6.5340   2.7880 1.659000 4.077000 
1 1 1   24   19   50 o   10.370   1.9720   13.200   2.6370   7.5380   2.9320 5.662000 3.944000 
1 1 1   24   19   51 o   9.7880   2.1380   9.3110   3.1890   10.270   2.8480 -0.9545000 4.276000 
1 1 1   24   19   52 o   15.220   1.5830   16.740   1.9740   13.710   2.4760 3.025000 3.166000 
1 1 1   24   19   53 o   11.340   1.9830   9.7240   3.0630   12.960   2.5180 -3.235000 3.965000 
1 1 1   24   19   54 o   8.6970   2.0950   8.5450   2.9750   8.8490   2.9500 -0.3040000 4.190000 
1 1 1   24   19   55 o   5.6110   1.7910   5.9540   2.6350   5.2680   2.4270 0.6864000 3.583000 
1 1 1   24   20    0 o   15.950   2.5440   15.950   2.5440   15.950   2.5440 0.000000 0.000000 
1 1 1   24   20    1 f  186.000   0.8675  186.000   1.2270  186.000   1.2270 0.2274000E-01 1.735000 
1 1 1   24   20    2 o  140.800   0.6885  140.100   0.9714  141.600   0.9759 -1.529000 1.377000 
1 1 1   24   20    3 o   24.750   1.0920   23.860   1.5480   25.630   1.5410 -1.768000 2.185000 
1 1 1   24   20    4 o   28.590   0.9087   28.680   1.3110   28.500   1.2580 0.1772000 1.817000 
1 1 1   24   20    5 o   26.060   1.0060   26.400   1.4300   25.720   1.4150 0.6768000 2.012000 
1 1 1   24   20    6 o   94.610   0.5444   94.930   0.7765   94.290   0.7633 0.6402000 1.089000 
1 1 1   24   20    7 o   63.070   0.5383   63.110   0.7677   63.040   0.7549 0.6582000E-01 1.077000 
1 1 1   24   20    8 o   38.960   0.6848   39.580   0.9656   38.340   0.9713 1.237000 1.370000 
1 1 1   24   20    9 o   68.270   0.5225   67.970   0.7518   68.560   0.7259 -0.5920000 1.045000 
1 1 1   24   20   10 o   96.550   0.5477   97.110   0.7829   95.990   0.7660 1.113000 1.095000 
1 1 1   24   20   11 o   52.070   0.5727   52.990   0.8324   51.140   0.7867 1.845000 1.145000 
1 1 1   24   20   12 o   89.020   0.5284   89.020   0.7577   89.010   0.7368 0.1413000E-01 1.057000 
1 1 1   24   20   13 o   30.400   0.9722   32.850   1.3340   27.950   1.4150 4.902000 1.944000 
1 1 1   24   20   14 o   29.090   0.8487   28.560   1.2260   29.610   1.1740 -1.048000 1.697000 
1 1 1   24   20   15 o   51.600   0.5595   51.890   0.8059   51.300   0.7763 0.5903000 1.119000 
1 1 1   24   20   16 o   35.160   0.7154   36.820   0.9362   33.490   1.0820 3.332000 1.431000 
1 1 1   24   20   17 o   57.580   0.5866   57.560   0.9118   57.600   0.7383 -0.3799000E-01 1.173000 
1 1 1   24   20   18 o   29.180   0.9330   28.900   1.4650   29.450   1.1550 -0.5548000 1.866000 
1 1 1   24   20   19 o   26.780   1.3330   32.420   1.5610   21.140   2.1600 11.29000 2.665000 
1 1 1   24   20   20 o   6.7190   2.0250   5.4340   2.5880   8.0050   3.1140 -2.572000 4.049000 
1 1 1   24   20   21 f   26.220   1.0280   24.540   1.6530   27.900   1.2230 -3.368000 2.056000 
1 1 1   24   20   22 o   45.680   0.6206   45.590   0.9485   45.770   0.8006 -0.1878000 1.241000 
1 1 1   24   20   23 o   77.620   0.4930   77.310   0.6857   77.930   0.7085 -0.6256000 0.9860000 
1 1 1   24   20   24 o   32.650   0.7340   33.200   1.0190   32.090   1.0570 1.112000 1.468000 
1 1 1   24   20   25 o   42.490   0.6065   43.350   0.8456   41.640   0.8696 1.711000 1.213000 
1 1 1   24   20   26 o   26.020   0.9235   27.710   1.2150   24.330   1.3910 3.381000 1.847000 
1 1 1   24   20   27 o   69.000   0.4990   69.060   0.7068   68.930   0.7046 0.1303000 0.9980000 
1 1 1   24   20   28 o   18.350   1.3130   19.030   1.8300   17.660   1.8830 1.373000 2.626000 
1 1 1   24   20   29 o   21.690   1.1420   19.250   1.8070   24.140   1.3970 -4.890000 2.284000 
1 1 1   24   20   30 o   19.330   1.2400   18.220   1.8520   20.430   1.6500 -2.209000 2.481000 
1 1 1   24   20   31 o   47.920   0.5863   48.110   0.8312   47.730   0.8270 0.3732000 1.173000 
1 1 1   24   20   32 o   10.200   2.1000   9.6530   3.1200   10.750   2.8130 -1.092000 4.201000 
1 1 1   24   20   33 o   36.550   0.6837   36.900   1.0060   36.190   0.9263 0.7109000 1.367000 
1 1 1   24   20   34 o   32.240   0.8560   32.310   1.3760   32.180   1.0190 0.1316000 1.712000 
1 1 1   24   20   35 o   47.200   0.6110   45.790   0.8946   48.600   0.8323 -2.805000 1.222000 
1 1 1   24   20   36 o   40.450   0.6714   40.210   0.9644   40.700   0.9344 -0.4938000 1.343000 
1 1 1   24   20   37 o   85.040   0.5763   85.670   0.7594   84.410   0.8672 1.256000 1.153000 
1 1 1   24   20   38 o   9.1290   2.2050   8.1800   3.1370   10.080   3.1000 -1.898000 4.410000 
1 1 1   24   20   39 o   55.140   0.5647   55.840   0.7807   54.440   0.8162 1.407000 1.129000 
1 1 1   24   20   40 f   21.140   1.2090   20.790   1.7290   21.480   1.6910 -0.6955000 2.418000 
1 1 1   24   20   41 o   11.380   2.0870   10.460   3.1210   12.310   2.7710 -1.856000 4.174000 
1 1 1   24   20   42 o   21.090   1.1880   19.230   1.7810   22.950   1.5710 -3.715000 2.375000 
1 1 1   24   20   43 o   52.110   0.5657   52.230   0.7776   51.990   0.8218 0.2446000 1.131000 
1 1 1   24   20   44 o   35.870   0.7157   35.310   1.0040   36.420   1.0210 -1.108000 1.431000 
1 1 1   24   20   45 o   16.960   1.4270   18.080   1.8750   15.850   2.1530 2.237000 2.855000 
1 1 1   24   20   46 o   21.520   1.1080   23.210   1.4460   19.820   1.6800 3.393000 2.217000 
1 1 1   24   20   47 o   7.4930   2.0480   6.6660   2.8350   8.3200   2.9580 -1.653000 4.097000 
1 1 1   24   20   48 o   5.4110   1.7780   5.3640   2.5000   5.4580   2.5300 -0.9419000E-01 3.557000 
1 1 1   24   20   49 o   11.790   1.9690   12.490   2.7280   11.080   2.8400 1.417000 3.938000 
1 1 1   24   20   50 o   8.6680   2.0570   7.0540   2.9030   10.280   2.9160 -3.226000 4.115000 
1 1 1   24   20   51 o   15.050   1.7020   15.140   2.1400   14.950   2.6480 0.1832000 3.405000 
1 1 1   24   20   52 o   10.740   1.9540   7.8800   2.9870   13.600   2.5200 -5.721000 3.908000 
1 1 1   24   20   53 o   18.950   1.2190   18.770   1.7820   19.130   1.6640 -0.3546000 2.438000 
1 1 1   24   20   54 o   6.8500   1.9770   6.3060   2.7310   7.3930   2.8600 -1.088000 3.954000 
1 1 1   24   20   55 o   12.480   1.8190   11.720   2.7580   13.250   2.3740 -1.524000 3.638000 
1 1 1   24   21    0 f   6.9760   3.0350   6.9760   3.0350   6.9760   3.0350 0.000000 0.000000 
1 1 1   24   21    1 o   65.960   0.5913   64.860   0.7630   67.050   0.9036 -2.184000 1.183000 
1 1 1   24   21    2 o  122.100   0.6263  123.300   0.8991  120.900   0.8720 2.329000 1.253000 
1 1 1   24   21    3 o  118.000   0.7110  117.800   0.9989  118.300   1.0120 -0.5725000 1.422000 
1 1 1   24   21    4 o   48.610   0.6327   47.940   0.8971   49.280   0.8925 -1.340000 1.265000 
1 1 1   24   21    5 o   23.600   1.0970   25.450   1.4550   21.750   1.6420 3.690000 2.194000 
1 1 1   24   21    6 o   78.550   0.5273   78.290   0.7543   78.810   0.7369 -0.5177000 1.055000 
1 1 1   24   21    7 o   80.420   0.5854   80.330   0.9041   80.510   0.7440 -0.1764000 1.171000 
1 1 1   24   21    8 o   66.770   0.5762   67.380   0.7584   66.170   0.8676 1.206000 1.152000 
1 1 1   24   21    9 o   53.900   0.5678   54.380   0.8304   53.420   0.7748 0.9609000 1.136000 
1 1 1   24   21   10 o   54.220   0.5712   53.630   0.8359   54.820   0.7785 -1.189000 1.142000 
1 1 1   24   21   11 o   69.910   0.5726   71.230   0.7455   68.590   0.8693 2.644000 1.145000 
1 1 1   24   21   12 o   59.020   0.5352   58.160   0.7745   59.880   0.7389 -1.725000 1.070000 
1 1 1   24   21   13 o   45.100   0.6185   44.470   0.9048   45.740   0.8435 -1.262000 1.237000 
1 1 1   24   21   14 o   30.440   0.8128   31.190   1.1720   29.690   1.1260 1.501000 1.626000 
1 1 1   24   21   15 o   21.170   1.1570   20.910   1.7060   21.440   1.5640 -0.5312000 2.315000 
1 1 1   24   21   16 o   34.050   0.7785   33.920   1.0280   34.180   1.1690 -0.2643000 1.557000 
1 1 1   24   21   17 o   72.040   0.5508   72.350   0.8336   71.730   0.7203 0.6152000 1.102000 
1 1 1   24   21   18 o   40.340   0.6921   41.270   1.0350   39.420   0.9195 1.846000 1.384000 
1 1 1   24   21   19 o   79.860   0.4993   79.820   0.6976   79.910   0.7145 -0.8624000E-01 0.9986000 
1 1 1   24   21   20 o   75.330   0.4964   75.250   0.7029   75.400   0.7010 -0.1437000 0.9927000 
1 1 1   24   21   21 o   49.360   0.5517   49.610   0.7611   49.110   0.7990 0.5032000 1.103000 
1 1 1   24   21   22 o   40.820   0.6294   40.110   0.8856   41.540   0.8945 -1.432000 1.259000 
1 1 1   24   21   23 o   65.890   0.4968   66.100   0.6912   65.680   0.7139 0.4261000 0.9937000 
1 1 1   24   21   24 o   18.660   1.2780   16.950   1.9660   20.380   1.6320 -3.430000 2.555000 
1 1 1   24   21   25 o   31.460   0.8438   32.660   1.0610   30.260   1.3120 2.400000 1.688000 
1 1 1   24   21   26 o   18.350   1.3130   18.150   1.9120   18.560   1.7990 -0.4154000 2.625000 
1 1 1   24   21   27 o   43.350   0.6167   43.170   0.8615   43.530   0.8827 -0.3645000 1.233000 
1 1 1   24   21   28 o   61.780   0.5141   61.540   0.7462   62.030   0.7075 -0.4873000 1.028000 
1 1 1   24   21   29 o   29.580   0.8976   28.560   1.3840   30.610   1.1430 -2.050000 1.795000 
1 1 1   24   21   30 o   20.270   1.1190   21.430   1.5730   19.110   1.5930 2.322000 2.238000 
1 1 1   24   21   31 o   8.2780   2.1010   8.3130   3.0360   8.2430   2.9050 0.7002000E-01 4.202000 
1 1 1   24   21   32 o   17.650   1.4380   15.690   2.2790   19.610   1.7550 -3.912000 2.876000 
1 1 1   24   21   33 o   46.090   0.6136   46.590   0.8638   45.600   0.8718 0.9814000 1.227000 
1 1 1   24   21   34 o   27.930   0.9421   27.700   1.3500   28.170   1.3150 -0.4649000 1.884000 
1 1 1   24   21   35 o   19.890   1.3000   19.280   1.8980   20.500   1.7770 -1.219000 2.600000 
1 1 1   24   21   36 o   46.370   0.6158   46.480   0.8723   46.270   0.8695 0.2096000 1.232000 
1 1 1   24   21   37 o   83.910   0.5397   84.560   0.7685   83.250   0.7579 1.311000 1.079000 
1 1 1   24   21   38 o   24.620   1.2020   23.610   1.7660   25.620   1.6310 -2.011000 2.404000 
1 1 1   24   21   39 o   36.180   0.7377   36.170   1.0620   36.190   1.0240 -0.1392000E-01 1.475000 
1 1 1   24   21   40 o   8.2150   2.1050   6.3620   2.8210   10.070   3.1250 -3.706000 4.209000 
1 1 1   24   21   41 o   15.570   1.6490   18.070   1.9370   13.070   2.6690 4.999000 3.298000 
1 1 1   24   21   42 o   15.230   1.6650   13.200   2.6760   17.260   1.9810 -4.069000 3.329000 
1 1 1   24   21   43 o   20.000   1.2340   20.210   1.7480   19.790   1.7430 0.4241000 2.468000 
1 1 1   24   21   44 o   26.940   1.0420   28.790   1.2680   25.090   1.6530 3.693000 2.083000 
1 1 1   24   21   45 o   18.370   1.4790   21.210   1.9470   15.540   2.2260 5.671000 2.957000 
1 1 1   24   21   46 o   21.650   1.1070   20.430   1.6290   22.870   1.4990 -2.447000 2.214000 
1 1 1   24   21   47 o   17.670   1.4670   21.240   1.6070   14.090   2.4540 7.147000 2.934000 
1 1 1   24   21   48 o   24.010   1.0280   25.090   1.3890   22.930   1.5170 2.158000 2.057000 
1 1 1   24   21   49 o   13.570   1.8230   13.230   2.6860   13.910   2.4670 -0.6830000 3.647000 
1 1 1   24   21   50 o   10.510   2.1070   11.510   2.9530   9.4990   3.0070 2.014000 4.214000 
1 1 1   24   21   51 o   9.5340   1.9780   6.7110   2.8880   12.360   2.7030 -5.646000 3.955000 
1 1 1   24   21   52 o   6.1090   1.9100   5.7340   2.6000   6.4830   2.7990 -0.7489000 3.820000 
1 1 1   24   21   53 o   8.3290   1.9140   10.860   2.8130   5.8000   2.5970 5.059000 3.829000 
1 1 1   24   21   54 o   7.0200   1.9930   8.2380   3.0150   5.8030   2.6080 2.435000 3.986000 
1 1 1   24   22    0 o  137.800   0.9616  137.800   0.9616  137.800   0.9616 0.000000 0.000000 
1 1 1   24   22    1 o  118.200   0.6148  118.500   0.8753  117.800   0.8636 0.7403000 1.230000 
1 1 1   24   22    2 o   86.270   0.5453   86.810   0.7875   85.720   0.7546 1.087000 1.091000 
1 1 1   24   22    3 o   42.120   0.7008   43.010   0.9737   41.230   1.0080 1.782000 1.402000 
1 1 1   24   22    4 o   74.770   0.5363   74.870   0.7580   74.660   0.7588 0.2031000 1.073000 
1 1 1   24   22    5 o  102.500   0.5708  102.100   0.8039  102.900   0.8105 -0.7464000 1.142000 
1 1 1   24   22    6 o   60.900   0.5462   61.210   0.7722   60.580   0.7725 0.6226000 1.092000 
1 1 1   24   22    7 o   40.020   0.7120   39.520   1.0250   40.510   0.9884 -0.9881000 1.424000 
1 1 1   24   22    8 o   52.950   0.5807   53.250   0.8456   52.660   0.7960 0.5897000 1.161000 
1 1 1   24   22    9 o   78.820   0.5208   78.730   0.7452   78.920   0.7278 -0.1915000 1.042000 
1 1 1   24   22   10 o   92.610   0.5376   92.790   0.7593   92.430   0.7613 0.3589000 1.075000 
1 1 1   24   22   11 o   32.600   0.8018   31.900   1.1490   33.310   1.1190 -1.415000 1.604000 
1 1 1   24   22   12 o   41.870   0.7191   41.840   1.1120   41.890   0.9118 -0.4572000E-01 1.438000 
1 1 1   24   22   13 o  111.100   0.6288  112.200   0.9583  110.100   0.8144 2.095000 1.258000 
1 1 1   24   22   14 o   21.650   1.0900   20.440   1.6390   22.870   1.4370 -2.430000 2.180000 
1 1 1   24   22   15 o   37.310   0.6764   39.410   0.9082   35.210   1.0030 4.203000 1.353000 
1 1 1   24   22   16 o   53.310   0.6681   52.220   1.0180   54.400   0.8649 -2.178000 1.336000 
1 1 1   24   22   17 o   34.370   0.7077   34.120   0.9577   34.630   1.0420 -0.5053000 1.415000 
1 1 1   24   22   18 o   38.870   0.6498   38.230   0.9292   39.520   0.9084 -1.289000 1.300000 
1 1 1   24   22   19 o   30.450   0.7897   30.950   1.0780   29.950   1.1540 1.005000 1.579000 
1 1 1   24   22   20 o   41.460   0.6128   41.680   0.8516   41.250   0.8815 0.4373000 1.226000 
1 1 1   24   22   21 o   18.580   1.2380   17.820   1.8270   19.330   1.6730 -1.507000 2.477000 
1 1 1   24   22   22 o   20.080   1.2010   20.520   1.6860   19.640   1.7100 0.8870000 2.401000 
1 1 1   24   22   23 f   30.250   0.7586   28.880   1.1560   31.620   0.9827 -2.737000 1.517000 
1 1 1   24   22   24 o   14.810   1.5260   16.520   2.0220   13.100   2.2870 3.421000 3.053000 
1 1 1   24   22   25 o   22.640   1.0750   23.950   1.5550   21.320   1.4850 2.637000 2.150000 
1 1 1   24   22   26 o   10.100   1.6730   15.090   2.2540   5.1150   2.4740 9.976000 3.347000 
1 1 1   24   22   27 o   54.980   0.5395   56.440   0.7559   53.520   0.7700 2.921000 1.079000 
1 1 1   24   22   28 o   27.650   0.9595   26.780   1.4920   28.520   1.2070 -1.745000 1.919000 
1 1 1   24   22   29 o   43.640   0.6251   43.990   0.8731   43.290   0.8949 0.7051000 1.250000 
1 1 1   24   22   30 o   34.110   0.7554   34.110   1.0610   34.100   1.0760 0.6023000E-02 1.511000 
1 1 1   24   22   31 o   7.5830   2.1180   7.0500   2.9220   8.1160   3.0660 -1.065000 4.236000 
1 1 1   24   22   32 o   28.460   0.9096   27.720   1.3100   29.210   1.2620 -1.487000 1.819000 
1 1 1   24   22   33 o   69.960   0.5288   69.720   0.7393   70.200   0.7563 -0.4838000 1.058000 
1 1 1   24   22   34 f   52.020   0.5777   51.700   0.8001   52.350   0.8336 -0.6531000 1.155000 
1 1 1   24   22   35 o   29.830   0.8902   29.410   1.3250   30.250   1.1890 -0.8344000 1.780000 
1 1 1   24   22   36 o   10.050   2.2130   11.620   3.0700   8.4700   3.1880 3.154000 4.426000 
1 1 1   24   22   37 o   63.400   0.5482   63.340   0.7785   63.460   0.7719 -0.1127000 1.096000 
1 1 1   24   22   38 o   4.4750   1.5630   4.6500   2.2790   4.3010   2.1390 0.3484000 3.126000 
1 1 1   24   22   39 o   47.530   0.6233   48.450   0.8958   46.610   0.8668 1.833000 1.247000 
1 1 1   24   22   40 o   9.9750   1.9140   5.8630   2.6910   14.090   2.7220 -8.224000 3.828000 
1 1 1   24   22   41 o   11.220   2.0910   11.830   2.8970   10.610   3.0150 1.221000 4.181000 
1 1 1   24   22   42 o   22.480   1.1140   21.460   1.6830   23.490   1.4600 -2.034000 2.228000 
1 1 1   24   22   43 o   22.610   1.1010   22.480   1.5680   22.740   1.5450 -0.2600000 2.201000 
1 1 1   24   22   44 o   28.680   1.1360   22.820   1.8610   34.540   1.3050 -11.72000 2.273000 
1 1 1   24   22   45 o   26.880   0.9841   25.160   1.3690   28.600   1.4140 -3.438000 1.968000 
1 1 1   24   22   46 o   17.040   1.4470   17.050   2.0140   17.020   2.0770 0.2504000E-01 2.893000 
1 1 1   24   22   47 o   19.670   1.2650   19.180   1.8160   20.170   1.7610 -0.9916000 2.529000 
1 1 1   24   22   48 o   6.7360   1.9910   5.8810   2.6420   7.5900   2.9800 -1.709000 3.982000 
1 1 1   24   22   49 o   9.0110   2.0860   11.100   3.0040   6.9180   2.8940 4.185000 4.172000 
1 1 1   24   22   50 o   12.840   1.8980   13.000   2.6230   12.680   2.7450 0.3204000 3.797000 
1 1 1   24   22   51 o   18.820   1.3080   19.270   1.8390   18.360   1.8600 0.9080000 2.616000 
1 1 1   24   22   52 o   7.9890   2.1140   8.3520   3.0090   7.6260   2.9700 0.7257000 4.228000 
1 1 1   24   22   53 o   15.210   1.5260   14.920   2.2170   15.490   2.0980 -0.5711000 3.053000 
1 1 1   24   22   54 o   23.200   1.0260   22.930   1.4360   23.480   1.4660 -0.5511000 2.052000 
1 1 1   24   23    0 o  243.100   1.5690  243.100   1.5690  243.100   1.5690 0.000000 0.000000 
1 1 1   24   23    1 o  101.200   0.5685  100.200   0.7955  102.200   0.8124 -2.013000 1.137000 
1 1 1   24   23    2 o  151.300   0.7306  151.700   1.0380  150.900   1.0290 0.8575000 1.461000 
1 1 1   24   23    3 o   54.010   0.5838   53.380   0.8136   54.640   0.8375 -1.260000 1.168000 
1 1 1   24   23    4 o  124.200   0.6315  124.000   0.8887  124.500   0.8974 -0.4659000 1.263000 
1 1 1   24   23    5 o   62.870   0.5319   62.730   0.7524   63.020   0.7520 -0.2824000 1.064000 
1 1 1   24   23    6 o   41.050   0.7529   41.080   1.1380   41.020   0.9864 0.5788000E-01 1.506000 
1 1 1   24   23    7 o   94.470   0.5966   95.250   0.9095   93.690   0.7724 1.560000 1.193000 
1 1 1   24   23    8 o   26.200   0.9687   26.620   1.2550   25.790   1.4750 0.8325000 1.937000 
1 1 1   24   23    9 o   23.320   1.0690   23.120   1.4910   23.520   1.5320 -0.3962000 2.138000 
1 1 1   24   23   10 o   98.960   0.5555  100.000   0.7872   97.910   0.7839 2.086000 1.111000 
1 1 1   24   23   11 o   49.500   0.6371   47.780   0.9572   51.220   0.8411 -3.446000 1.274000 
1 1 1   24   23   12 o   62.330   0.5300   61.590   0.7336   63.060   0.7653 -1.466000 1.060000 
1 1 1   24   23   13 o   62.450   0.5262   62.310   0.7388   62.590   0.7494 -0.2743000 1.052000 
1 1 1   24   23   14 o   42.960   0.6835   41.320   0.9774   44.590   0.9557 -3.271000 1.367000 
1 1 1   24   23   15 o   56.330   0.5292   55.470   0.7335   57.180   0.7629 -1.710000 1.058000 
1 1 1   24   23   16 o   63.290   0.4720   63.110   0.6925   63.470   0.6415 -0.3659000 0.9440000 
1 1 1   24   23   17 o   49.290   0.5289   48.830   0.7805   49.760   0.7140 -0.9275000 1.058000 
1 1 1   24   23   18 o   44.380   0.5433   43.600   0.8052   45.160   0.7295 -1.561000 1.087000 
1 1 1   24   23   19 o   35.190   0.6706   36.100   0.9808   34.280   0.9149 1.821000 1.341000 
1 1 1   24   23   20 o   9.0580   2.1580   9.1210   3.2570   8.9960   2.8310 0.1257000 4.316000 
1 1 1   24   23   21 o   6.1640   1.9100   6.3960   2.7540   5.9320   2.6470 0.4643000 3.819000 
1 1 1   24   23   22 o   47.860   0.5551   48.140   0.7752   47.580   0.7948 0.5662000 1.110000 
1 1 1   24   23   23 o   23.830   0.9833   23.630   1.4270   24.040   1.3530 -0.4071000 1.967000 
1 1 1   24   23   24 o   17.630   1.3630   16.020   2.0760   19.240   1.7650 -3.211000 2.725000 
1 1 1   24   23   25 o   23.130   1.0700   23.510   1.4680   22.740   1.5560 0.7668000 2.139000 
1 1 1   24   23   26 o   14.210   1.7650   12.270   2.7830   16.140   2.1720 -3.878000 3.530000 
1 1 1   24   23   27 o   18.090   1.5720   17.810   2.1930   18.370   2.2540 -0.5567000 3.144000 
1 1 1   24   23   28 f   30.920   0.8290   30.820   1.1460   31.030   1.1980 -0.2135000 1.658000 
1 1 1   24   23   29 o   61.500   0.5308   60.500   0.7511   62.510   0.7503 -2.012000 1.062000 
1 1 1   24   23   30 o   25.830   0.9747   26.970   1.3620   24.690   1.3950 2.281000 1.949000 
1 1 1   24   23   31 o   26.030   0.9879   25.250   1.4570   26.810   1.3350 -1.559000 1.976000 
1 1 1   24   23   32 o   49.040   0.6165   48.910   0.8811   49.170   0.8626 -0.2524000 1.233000 
1 1 1   24   23   33 o   49.830   0.6116   49.410   0.8796   50.250   0.8500 -0.8435000 1.223000 
1 1 1   24   23   34 o   44.200   0.7144   44.890   0.9414   43.510   1.0750 1.379000 1.429000 
1 1 1   24   23   35 o   27.180   0.9839   27.380   1.3690   26.990   1.4130 0.3946000 1.968000 
1 1 1   24   23   36 f   8.7320   2.0680   11.280   3.0490   6.1800   2.7930 5.104000 4.135000 
1 1 1   24   23   37 o   37.380   0.8446   36.980   1.2420   37.780   1.1450 -0.8026000 1.689000 
1 1 1   24   23   38 o   15.480   1.8170   18.130   2.0900   12.820   2.9730 5.306000 3.634000 
1 1 1   24   23   39 o   32.620   0.8436   32.790   1.2070   32.440   1.1790 0.3428000 1.687000 
1 1 1   24   23   40 o   20.900   1.3170   19.670   1.9560   22.130   1.7650 -2.456000 2.635000 
1 1 1   24   23   41 o   17.750   1.4190   17.780   1.9640   17.720   2.0490 0.6865000E-01 2.838000 
1 1 1   24   23   42 o   24.960   1.0200   25.300   1.4340   24.610   1.4510 0.6903000 2.040000 
1 1 1   24   23   43 o   35.940   0.7573   35.170   1.1200   36.700   1.0200 -1.537000 1.515000 
1 1 1   24   23   44 o   30.560   0.9304   29.770   1.4370   31.340   1.1820 -1.572000 1.861000 
1 1 1   24   23   45 o   5.1320   1.7080   4.4710   2.1890   5.7930   2.6220 -1.321000 3.416000 
1 1 1   24   23   46 o   20.770   1.1780   20.520   1.6770   21.030   1.6560 -0.5154000 2.356000 
1 1 1   24   23   47 o   16.250   1.5030   16.450   2.0960   16.040   2.1550 0.4085000 3.006000 
1 1 1   24   23   48 o   11.560   2.0000   11.950   2.7770   11.170   2.8790 0.7828000 4.000000 
1 1 1   24   23   49 o   11.520   1.9340   7.9640   3.0040   15.080   2.4360 -7.112000 3.867000 
1 1 1   24   23   50 o   18.150   1.3600   17.470   2.0260   18.820   1.8160 -1.347000 2.720000 
1 1 1   24   23   51 o   8.4250   2.1520   8.9550   3.0630   7.8950   3.0220 1.061000 4.303000 
1 1 1   24   23   52 o   15.730   1.4990   16.380   2.0120   15.080   2.2240 1.293000 2.999000 
1 1 1   24   23   53 o   16.920   1.4320   15.040   2.2570   18.790   1.7640 -3.750000 2.865000 
1 1 1   24   24    0 o  181.100   1.6950  181.100   1.6950  181.100   1.6950 0.000000 0.000000 
1 1 1   24   24    1 o   71.630   0.7634   71.630   0.7634   71.630   0.7634 0.000000 0.000000 
1 1 1   24   24    2 o  116.300   0.8525  116.300   0.8525  116.300   0.8525 0.000000 0.000000 
1 1 1   24   24    3 o   9.3720   3.1570   9.3720   3.1570   9.3720   3.1570 0.000000 0.000000 
1 1 1   24   24    4 o   59.990   0.7618   59.990   0.7618   59.990   0.7618 0.000000 0.000000 
1 1 1   24   24    5 o   78.560   1.1040   78.560   1.1040   78.560   1.1040 0.000000 0.000000 
1 1 1   24   24    6 o   56.070   0.7931   56.070   0.7931   56.070   0.7931 0.000000 0.000000 
1 1 1   24   24    7 o   41.530   0.9738   41.530   0.9738   41.530   0.9738 0.000000 0.000000 
1 1 1   24   24    8 o   18.410   1.9090   18.410   1.9090   18.410   1.9090 0.000000 0.000000 
1 1 1   24   24    9 o   32.310   1.1610   32.310   1.1610   32.310   1.1610 0.000000 0.000000 
1 1 1   24   24   10 o   64.480   0.8575   64.480   0.8575   64.480   0.8575 0.000000 0.000000 
1 1 1   24   24   11 o   96.590   0.7787   96.590   0.7787   96.590   0.7787 0.000000 0.000000 
1 1 1   24   24   12 f   40.130   0.9244   40.130   0.9244   40.130   0.9244 0.000000 0.000000 
1 1 1   24   24   13 o   37.630   1.3980   37.630   1.3980   37.630   1.3980 0.000000 0.000000 
1 1 1   24   24   14 o   66.280   0.7329   66.280   0.7329   66.280   0.7329 0.000000 0.000000 
1 1 1   24   24   15 o   85.420   1.0590   85.420   1.0590   85.420   1.0590 0.000000 0.000000 
1 1 1   24   24   16 o   24.690   1.4170   24.690   1.4170   24.690   1.4170 0.000000 0.000000 
1 1 1   24   24   17 o   39.220   0.9014   39.220   0.9014   39.220   0.9014 0.000000 0.000000 
1 1 1   24   24   18 f   80.460   0.7147   80.460   0.7147   80.460   0.7147 0.000000 0.000000 
1 1 1   24   24   19 o   43.990   0.8371   43.990   0.8371   43.990   0.8371 0.000000 0.000000 
1 1 1   24   24   20 o   34.250   1.0020   34.250   1.0020   34.250   1.0020 0.000000 0.000000 
1 1 1   24   24   21 o   18.940   2.0500   18.940   2.0500   18.940   2.0500 0.000000 0.000000 
1 1 1   24   24   22 o   8.7030   3.0780   8.7030   3.0780   8.7030   3.0780 0.000000 0.000000 
1 1 1   24   24   23 o   28.120   1.2640   28.120   1.2640   28.120   1.2640 0.000000 0.000000 
1 1 1   24   24   24 f   47.020   0.8238   47.020   0.8238   47.020   0.8238 0.000000 0.000000 
1 1 1   24   24   25 o   6.7250   2.8660   6.7250   2.8660   6.7250   2.8660 0.000000 0.000000 
1 1 1   24   24   26 o   13.160   2.5910   13.160   2.5910   13.160   2.5910 0.000000 0.000000 
1 1 1   24   24   27 o   47.480   0.8229   47.480   0.8229   47.480   0.8229 0.000000 0.000000 
1 1 1   24   24   28 o   8.4430   3.0970   8.4430   3.0970   8.4430   3.0970 0.000000 0.000000 
1 1 1   24   24   29 o   13.950   2.6870   13.950   2.6870   13.950   2.6870 0.000000 0.000000 
1 1 1   24   24   30 o   13.780   2.7070   13.780   2.7070   13.780   2.7070 0.000000 0.000000 
1 1 1   24   24   31 o   10.560   3.1080   10.560   3.1080   10.560   3.1080 0.000000 0.000000 
1 1 1   24   24   32 o   18.570   2.0380   18.570   2.0380   18.570   2.0380 0.000000 0.000000 
1 1 1   24   24   33 o   6.5140   2.8660   6.5140   2.8660   6.5140   2.8660 0.000000 0.000000 
1 1 1   24   24   34 o   18.560   2.3060   18.560   2.3060   18.560   2.3060 0.000000 0.000000 
1 1 1   24   24   35 o   26.910   1.4220   26.910   1.4220   26.910   1.4220 0.000000 0.000000 
1 1 1   24   24   36 o   5.7770   2.6740   5.7770   2.6740   5.7770   2.6740 0.000000 0.000000 
1 1 1   24   24   37 o   61.230   0.7851   61.230   0.7851   61.230   0.7851 0.000000 0.000000 
1 1 1   24   24   38 o   21.820   1.7420   21.820   1.7420   21.820   1.7420 0.000000 0.000000 
1 1 1   24   24   39 o   8.2270   3.3010   8.2270   3.3010   8.2270   3.3010 0.000000 0.000000 
1 1 1   24   24   40 o   27.990   1.3540   27.990   1.3540   27.990   1.3540 0.000000 0.000000 
1 1 1   24   24   41 o   9.4410   3.1480   9.4410   3.1480   9.4410   3.1480 0.000000 0.000000 
1 1 1   24   24   42 f   4.9660   2.3860   4.9660   2.3860   4.9660   2.3860 0.000000 0.000000 
1 1 1   24   24   43 o   45.960   0.9122   45.960   0.9122   45.960   0.9122 0.000000 0.000000 
1 1 1   24   24   44 o   58.390   0.7819   58.390   0.7819   58.390   0.7819 0.000000 0.000000 
1 1 1   24   24   45 o   6.2840   2.7290   6.2840   2.7290   6.2840   2.7290 0.000000 0.000000 
1 1 1   24   24   46 o   5.5850   2.6250   5.5850   2.6250   5.5850   2.6250 0.000000 0.000000 
1 1 1   24   24   47 o   13.410   2.6030   13.410   2.6030   13.410   2.6030 0.000000 0.000000 
1 1 1   24   24   48 o   5.3240   2.4970   5.3240   2.4970   5.3240   2.4970 0.000000 0.000000 
1 1 1   24   24   49 o   5.5750   2.6230   5.5750   2.6230   5.5750   2.6230 0.000000 0.000000 
1 1 1   24   24   50 o   25.190   1.4070   25.190   1.4070   25.190   1.4070 0.000000 0.000000 
1 1 1   24   24   51 o   5.9560   2.6750   5.9560   2.6750   5.9560   2.6750 0.000000 0.000000 
1 1 1   24   24   52 o   18.760   1.7650   18.760   1.7650   18.760   1.7650 0.000000 0.000000 
1 1 1   24   24   53 o   9.4030   3.0680   9.4030   3.0680   9.4030   3.0680 0.000000 0.000000 
1 1 1   25    0    0 o  148.700   1.4090  148.700   1.4090  148.700   1.4090 0.000000 0.000000 
1 1 1   25    0    1 o   27.570   1.0920   27.570   1.0920   27.570   1.0920 0.000000 0.000000 
1 1 1   25    0    2 o  159.500   1.0560  159.500   1.0560  159.500   1.0560 0.000000 0.000000 
1 1 1   25    0    3 o  120.000   0.8391  120.000   0.8391  120.000   0.8391 0.000000 0.000000 
1 1 1   25    0    4 o  117.200   0.8274  117.200   0.8274  117.200   0.8274 0.000000 0.000000 
1 1 1   25    0    5 o  125.200   0.8675  125.200   0.8675  125.200   0.8675 0.000000 0.000000 
1 1 1   25    0    6 o  133.300   0.9090  133.300   0.9090  133.300   0.9090 0.000000 0.000000 
1 1 1   25    0    7 o  132.900   0.9071  132.900   0.9071  132.900   0.9071 0.000000 0.000000 
1 1 1   25    0    8 o   61.880   0.6794   61.880   0.6794   61.880   0.6794 0.000000 0.000000 
1 1 1   25    0    9 o  217.300   1.4000  217.300   1.4000  217.300   1.4000 0.000000 0.000000 
1 1 1   25    0   10 o  119.500   0.8349  119.500   0.8349  119.500   0.8349 0.000000 0.000000 
1 1 1   25    0   11 o   59.730   0.7961   59.730   0.7961   59.730   0.7961 0.000000 0.000000 
1 1 1   25    0   12 o  104.900   0.7700  104.900   0.7700  104.900   0.7700 0.000000 0.000000 
1 1 1   25    0   13 o  106.500   0.7713  106.500   0.7713  106.500   0.7713 0.000000 0.000000 
1 1 1   25    0   14 o   74.500   0.6850   74.500   0.6850   74.500   0.6850 0.000000 0.000000 
1 1 1   25    0   15 o  149.100   0.9958  149.100   0.9958  149.100   0.9958 0.000000 0.000000 
1 1 1   25    0   16 o   67.720   0.6831   67.720   0.6831   67.720   0.6831 0.000000 0.000000 
1 1 1   25    0   17 o  123.800   0.8587  123.800   0.8587  123.800   0.8587 0.000000 0.000000 
1 1 1   25    0   18 o  187.400   1.2170  187.400   1.2170  187.400   1.2170 0.000000 0.000000 
1 1 1   25    0   19 o   67.630   0.7633   67.630   0.7633   67.630   0.7633 0.000000 0.000000 
1 1 1   25    0   20 o  129.500   0.8781  129.500   0.8781  129.500   0.8781 0.000000 0.000000 
1 1 1   25    0   21 o  138.500   0.9253  138.500   0.9253  138.500   0.9253 0.000000 0.000000 
1 1 1   25    0   22 o   47.950   0.6920   47.950   0.6920   47.950   0.6920 0.000000 0.000000 
1 1 1   25    0   23 o   24.710   1.1300   24.710   1.1300   24.710   1.1300 0.000000 0.000000 
1 1 1   25    0   24 o   30.670   0.9280   30.670   0.9280   30.670   0.9280 0.000000 0.000000 
1 1 1   25    0   25 o   21.330   1.2760   21.330   1.2760   21.330   1.2760 0.000000 0.000000 
1 1 1   25    0   26 f   15.440   1.8660   15.440   1.8660   15.440   1.8660 0.000000 0.000000 
1 1 1   25    0   27 o   80.380   0.6622   80.380   0.6622   80.380   0.6622 0.000000 0.000000 
1 1 1   25    0   28 o  122.300   0.8427  122.300   0.8427  122.300   0.8427 0.000000 0.000000 
1 1 1   25    0   29 o   5.2970   2.4080   5.2970   2.4080   5.2970   2.4080 0.000000 0.000000 
1 1 1   25    0   30 o   67.930   0.6550   67.930   0.6550   67.930   0.6550 0.000000 0.000000 
1 1 1   25    0   31 o   15.940   1.8180   15.940   1.8180   15.940   1.8180 0.000000 0.000000 
1 1 1   25    0   32 o   26.420   1.1590   26.420   1.1590   26.420   1.1590 0.000000 0.000000 
1 1 1   25    0   33 o   60.330   0.9620   60.330   0.9620   60.330   0.9620 0.000000 0.000000 
1 1 1   25    0   34 o   14.380   2.0970   14.380   2.0970   14.380   2.0970 0.000000 0.000000 
1 1 1   25    0   35 o   80.640   0.6825   80.640   0.6825   80.640   0.6825 0.000000 0.000000 
1 1 1   25    0   36 o   50.140   0.7245   50.140   0.7245   50.140   0.7245 0.000000 0.000000 
1 1 1   25    0   37 o   18.680   1.6420   18.680   1.6420   18.680   1.6420 0.000000 0.000000 
1 1 1   25    0   38 o   18.520   1.6830   18.520   1.6830   18.520   1.6830 0.000000 0.000000 
1 1 1   25    0   39 o   53.470   0.7257   53.470   0.7257   53.470   0.7257 0.000000 0.000000 
1 1 1   25    0   40 o   33.380   0.9855   33.380   0.9855   33.380   0.9855 0.000000 0.000000 
1 1 1   25    0   41 o   15.910   1.9620   15.910   1.9620   15.910   1.9620 0.000000 0.000000 
1 1 1   25    0   42 o   5.3270   2.5220   5.3270   2.5220   5.3270   2.5220 0.000000 0.000000 
1 1 1   25    0   43 o   9.1760   3.3970   9.1760   3.3970   9.1760   3.3970 0.000000 0.000000 
1 1 1   25    0   44 o   12.070   2.8890   12.070   2.8890   12.070   2.8890 0.000000 0.000000 
1 1 1   25    0   45 o   54.310   0.6632   54.310   0.6632   54.310   0.6632 0.000000 0.000000 
1 1 1   25    0   46 o   5.2790   2.4370   5.2790   2.4370   5.2790   2.4370 0.000000 0.000000 
1 1 1   25    0   47 o   17.770   1.5670   17.770   1.5670   17.770   1.5670 0.000000 0.000000 
1 1 1   25    0   48 o   15.540   1.9250   15.540   1.9250   15.540   1.9250 0.000000 0.000000 
1 1 1   25    0   49 o   6.4930   2.6830   6.4930   2.6830   6.4930   2.6830 0.000000 0.000000 
1 1 1   25    0   50 o   21.390   1.3250   21.390   1.3250   21.390   1.3250 0.000000 0.000000 
1 1 1   25    0   51 o   16.670   1.6070   16.670   1.6070   16.670   1.6070 0.000000 0.000000 
1 1 1   25    0   52 o   22.580   1.4370   22.580   1.4370   22.580   1.4370 0.000000 0.000000 
1 1 1   25    0   53 o   7.5490   2.7420   7.5490   2.7420   7.5490   2.7420 0.000000 0.000000 
1 1 1   25    0   54 o   15.720   1.4570   15.720   1.4570   15.720   1.4570 0.000000 0.000000 
1 1 1   25    0   55 o   5.7170   2.4540   5.7170   2.4540   5.7170   2.4540 0.000000 0.000000 
1 1 1   25    0   56 o   17.920   1.2360   17.920   1.2360   17.920   1.2360 0.000000 0.000000 
1 1 1   25    0   57 o   5.7710   2.4990   5.7710   2.4990   5.7710   2.4990 0.000000 0.000000 
1 1 1   25    0   58 f   6.5860   2.8100   6.5860   2.8100   6.5860   2.8100 0.000000 0.000000 
1 1 1   25    0   59 o   12.140   3.8810   12.140   3.8810   12.140   3.8810 0.000000 0.000000 
1 1 1   25    1    0 o   22.400   1.3490   22.400   1.3490   22.400   1.3490 0.000000 0.000000 
1 1 1   25    1    1 o  192.700   0.8853  192.500   1.2510  192.800   1.2530 -0.3211000 1.771000 
1 1 1   25    1    2 o  189.900   0.8728  189.500   1.2320  190.300   1.2370 -0.7740000 1.746000 
1 1 1   25    1    3 o   96.160   0.5177   96.920   0.7355   95.410   0.7288 1.511000 1.035000 
1 1 1   25    1    4 o   97.530   0.5223   96.850   0.7327   98.210   0.7446 -1.366000 1.045000 
1 1 1   25    1    5 o   38.010   0.6180   38.330   0.8684   37.690   0.8794 0.6411000 1.236000 
1 1 1   25    1    6 o  135.100   0.6503  135.900   0.9234  134.400   0.9161 1.507000 1.301000 
1 1 1   25    1    7 o  203.200   0.9301  203.400   1.3170  203.000   1.3130 0.4797000 1.860000 
1 1 1   25    1    8 o   58.690   0.4974   59.100   0.6966   58.280   0.7101 0.8192000 0.9948000 
1 1 1   25    1    9 o  100.000   0.5336   99.390   0.7505  100.600   0.7587 -1.211000 1.067000 
1 1 1   25    1   10 o  116.400   0.5838  116.000   0.8228  116.800   0.8283 -0.8040000 1.168000 
1 1 1   25    1   11 o   50.540   0.6148   50.660   0.8541   50.430   0.8846 0.2368000 1.230000 
1 1 1   25    1   12 o  130.400   0.6326  131.100   0.9011  129.700   0.8881 1.380000 1.265000 
1 1 1   25    1   13 o  181.400   0.8363  180.400   1.1760  182.500   1.1890 -2.111000 1.673000 
1 1 1   25    1   14 o  140.800   0.6723  139.800   0.9436  141.900   0.9580 -2.109000 1.345000 
1 1 1   25    1   15 o  184.200   0.8490  184.600   1.2030  183.700   1.1980 0.9113000 1.698000 
1 1 1   25    1   16 o   66.490   0.4832   66.610   0.6801   66.370   0.6866 0.2335000 0.9664000 
1 1 1   25    1   17 o  245.200   1.1110  245.900   1.5750  244.500   1.5660 1.361000 2.221000 
1 1 1   25    1   18 f  222.400   1.0100  222.200   1.4280  222.600   1.4300 -0.4111000 2.021000 
1 1 1   25    1   19 o   59.140   0.4730   58.850   0.6654   59.440   0.6723 -0.5896000 0.9459000 
1 1 1   25    1   20 o  132.000   0.6300  131.800   0.8909  132.100   0.8911 -0.3582000 1.260000 
1 1 1   25    1   21 o  120.000   0.5829  119.800   0.8228  120.100   0.8259 -0.2260000 1.166000 
1 1 1   25    1   22 o   26.060   0.7592   26.560   1.0510   25.560   1.0960 0.9977000 1.518000 
1 1 1   25    1   23 o   51.340   0.4734   51.800   0.6708   50.880   0.6681 0.9229000 0.9468000 
1 1 1   25    1   24 o   44.830   0.4970   44.050   0.7146   45.610   0.6910 -1.561000 0.9940000 
1 1 1   25    1   25 o   79.240   0.4611   79.850   0.6517   78.630   0.6524 1.219000 0.9221000 
1 1 1   25    1   26 o   13.510   1.4700   13.920   2.0060   13.110   2.1480 0.8040000 2.939000 
1 1 1   25    1   27 f   68.530   0.4518   68.510   0.6404   68.550   0.6376 -0.4506000E-01 0.9037000 
1 1 1   25    1   28 o   68.490   0.4614   67.920   0.6487   69.070   0.6563 -1.148000 0.9228000 
1 1 1   25    1   29 o   60.400   0.4606   61.350   0.6475   59.450   0.6552 1.906000 0.9211000 
1 1 1   25    1   30 o   37.250   0.5911   37.360   0.8312   37.140   0.8408 0.2253000 1.182000 
1 1 1   25    1   31 o   77.930   0.4764   77.600   0.6718   78.270   0.6756 -0.6708000 0.9528000 
1 1 1   25    1   32 o   53.760   0.4840   53.630   0.6914   53.890   0.6775 -0.2553000 0.9680000 
1 1 1   25    1   33 o   45.890   0.7980   45.640   1.1350   46.140   1.1220 -0.5040000 1.596000 
1 1 1   25    1   34 o   11.150   1.7920   13.520   2.1920   8.7740   2.8360 4.746000 3.584000 
1 1 1   25    1   35 o   33.360   0.6641   33.100   0.9385   33.610   0.9398 -0.5080000 1.328000 
1 1 1   25    1   36 o   59.530   0.4867   60.360   0.6933   58.700   0.6834 1.660000 0.9735000 
1 1 1   25    1   37 o   23.630   0.9485   22.680   1.3840   24.580   1.2980 -1.899000 1.897000 
1 1 1   25    1   38 o   36.890   0.6346   36.850   0.8866   36.940   0.9083 -0.9361000E-01 1.269000 
1 1 1   25    1   39 o   12.350   1.7680   12.850   2.4290   11.860   2.5700 0.9981000 3.537000 
1 1 1   25    1   40 o   41.660   0.6332   42.190   0.8226   41.130   0.9627 1.060000 1.266000 
1 1 1   25    1   41 o   34.790   0.6792   34.440   0.9768   35.150   0.9441 -0.7119000 1.358000 
1 1 1   25    1   42 o   23.450   1.1030   22.490   1.5880   24.400   1.5300 -1.908000 2.205000 
1 1 1   25    1   43 o   31.250   0.9313   31.190   1.2020   31.310   1.4230 -0.1185000 1.863000 
1 1 1   25    1   44 o   16.320   1.5130   18.020   2.0100   14.630   2.2610 3.383000 3.025000 
1 1 1   25    1   45 o   26.650   0.8096   27.410   1.1610   25.890   1.1290 1.520000 1.619000 
1 1 1   25    1   46 o   14.140   1.6130   11.490   2.6260   16.790   1.8750 -5.292000 3.227000 
1 1 1   25    1   47 o   8.7220   1.8940   5.5440   2.4530   11.900   2.8870 -6.356000 3.788000 
1 1 1   25    1   48 o   21.780   0.9299   22.950   1.1810   20.620   1.4360 2.331000 1.860000 
1 1 1   25    1   49 o   15.400   1.2830   13.510   1.9520   17.290   1.6650 -3.782000 2.565000 
1 1 1   25    1   50 o   9.6100   2.0330   8.3480   2.8230   10.870   2.9260 -2.525000 4.066000 
1 1 1   25    1   51 o   18.930   1.0150   19.280   1.3890   18.590   1.4790 0.6959000 2.029000 
1 1 1   25    1   52 o   10.640   1.7590   15.440   2.1260   5.8530   2.8020 9.583000 3.517000 
1 1 1   25    1   53 o   18.320   1.0480   18.830   1.4510   17.800   1.5130 1.023000 2.096000 
1 1 1   25    1   54 o   6.3730   1.7260   5.8400   2.3790   6.9070   2.5020 -1.067000 3.452000 
1 1 1   25    1   55 o   8.9370   1.7690   10.430   2.5150   7.4400   2.4880 2.993000 3.538000 
1 1 1   25    1   56 o   20.770   1.0570   20.120   1.7170   21.420   1.2320 -1.308000 2.113000 
1 1 1   25    1   57 o   6.0320   1.8140   6.3130   2.7390   5.7510   2.3790 0.5618000 3.628000 
1 1 1   25    1   58 o   8.7450   1.8550   7.7340   2.9640   9.7560   2.2320 -2.021000 3.710000 
1 1 1   25    1   59 o   21.410   1.7870   23.630   1.7700   19.180   3.1040 4.453000 3.573000 
1 1 1   25    2    0 o   28.640   1.1240   28.640   1.1240   28.640   1.1240 0.000000 0.000000 
1 1 1   25    2    1 o  107.200   0.5477  107.000   0.7742  107.400   0.7749 -0.4557000 1.095000 
1 1 1   25    2    2 o   70.160   0.4821   69.460   0.6758   70.850   0.6878 -1.390000 0.9642000 
1 1 1   25    2    3 o   76.670   0.4799   76.910   0.6819   76.420   0.6755 0.4991000 0.9598000 
1 1 1   25    2    4 o   98.520   0.5244   98.730   0.7453   98.310   0.7378 0.4200000 1.049000 
1 1 1   25    2    5 o   74.600   0.5202   73.530   0.7812   75.680   0.6872 -2.153000 1.040000 
1 1 1   25    2    6 o  133.200   0.6449  133.600   0.9144  132.700   0.9096 0.9328000 1.290000 
1 1 1   25    2    7 o   88.570   0.5451   87.690   0.7055   89.450   0.8312 -1.756000 1.090000 
1 1 1   25    2    8 o  137.100   0.6580  137.800   0.9341  136.400   0.9269 1.374000 1.316000 
1 1 1   25    2    9 o   60.280   0.4888   60.010   0.6925   60.540   0.6899 -0.5287000 0.9775000 
1 1 1   25    2   10 o  119.100   0.5917  120.000   0.8402  118.200   0.8333 1.831000 1.183000 
1 1 1   25    2   11 o  268.500   1.2130  269.300   1.7200  267.700   1.7100 1.595000 2.425000 
1 1 1   25    2   12 o   78.060   0.4880   77.630   0.6887   78.480   0.6917 -0.8522000 0.9761000 
1 1 1   25    2   13 o  174.800   0.8096  175.200   1.1470  174.400   1.1430 0.8518000 1.619000 
1 1 1   25    2   14 o  168.200   0.7811  168.400   1.1060  168.000   1.1040 0.4493000 1.562000 
1 1 1   25    2   15 o  185.700   0.8558  186.100   1.2130  185.300   1.2080 0.7926000 1.712000 
1 1 1   25    2   16 o   35.250   0.7866   32.800   1.1970   37.710   1.0210 -4.911000 1.573000 
1 1 1   25    2   17 o   66.420   0.5155   66.280   0.6774   66.560   0.7772 -0.2755000 1.031000 
1 1 1   25    2   18 o  107.900   0.5491  107.500   0.7777  108.400   0.7756 -0.9458000 1.098000 
1 1 1   25    2   19 f   80.270   0.4783   80.740   0.6732   79.800   0.6796 0.9364000 0.9566000 
1 1 1   25    2   20 o  118.100   0.5782  117.700   0.8144  118.500   0.8211 -0.8309000 1.156000 
1 1 1   25    2   21 o   38.000   0.5630   38.270   0.7930   37.730   0.7994 0.5447000 1.126000 
1 1 1   25    2   22 o   92.110   0.4928   92.410   0.6980   91.800   0.6958 0.6096000 0.9855000 
1 1 1   25    2   23 o   43.990   0.5082   44.770   0.7221   43.220   0.7152 1.550000 1.016000 
1 1 1   25    2   24 o   46.640   0.4898   45.550   0.6969   47.720   0.6885 -2.174000 0.9797000 
1 1 1   25    2   25 f   11.890   1.6880   10.970   2.4720   12.800   2.2980 -1.835000 3.375000 
1 1 1   25    2   26 f   38.100   0.5646   38.840   0.7912   37.370   0.8057 1.470000 1.129000 
1 1 1   25    2   27 o   22.470   0.8886   22.350   1.2320   22.580   1.2810 -0.2322000 1.777000 
1 1 1   25    2   28 o   20.510   0.9923   19.670   1.4350   21.360   1.3710 -1.685000 1.985000 
1 1 1   25    2   29 o   60.490   0.4639   60.590   0.6537   60.400   0.6584 0.1982000 0.9278000 
1 1 1   25    2   30 o   37.850   0.5892   37.620   0.8423   38.080   0.8242 -0.4571000 1.178000 
1 1 1   25    2   31 o   18.960   1.0860   20.370   1.3940   17.560   1.6670 2.816000 2.173000 
1 1 1   25    2   32 o   44.910   0.5739   43.620   0.7761   46.210   0.8456 -2.596000 1.148000 
1 1 1   25    2   33 o   24.910   1.1350   25.740   1.3120   24.080   1.8530 1.659000 2.270000 
1 1 1   25    2   34 o   15.120   1.4210   13.130   2.2310   17.100   1.7610 -3.971000 2.842000 
1 1 1   25    2   35 o   41.520   0.5617   41.940   0.7811   41.100   0.8073 0.8348000 1.123000 
1 1 1   25    2   36 o   44.800   0.5453   45.130   0.7684   44.470   0.7739 0.6655000 1.091000 
1 1 1   25    2   37 o   43.670   0.5662   42.880   0.7996   44.470   0.8020 -1.586000 1.132000 
1 1 1   25    2   38 o   25.040   0.8718   23.440   1.2990   26.640   1.1640 -3.199000 1.744000 
1 1 1   25    2   39 o   11.940   1.8450   13.280   2.3780   10.590   2.8200 2.697000 3.689000 
1 1 1   25    2   40 o   46.540   0.5499   46.660   0.7696   46.430   0.7858 0.2333000 1.100000 
1 1 1   25    2   41 o   59.930   0.5044   60.100   0.7165   59.770   0.7101 0.3334000 1.009000 
1 1 1   25    2   42 f   22.640   0.9796   22.290   1.4510   22.980   1.3160 -0.6886000 1.959000 
1 1 1   25    2   43 o   26.740   0.8447   26.200   1.2570   27.280   1.1280 -1.083000 1.689000 
1 1 1   25    2   44 o   17.540   1.4660   19.390   1.5920   15.680   2.4610 3.705000 2.931000 
1 1 1   25    2   45 o   27.830   0.8358   27.730   1.1610   27.940   1.2030 -0.2086000 1.672000 
1 1 1   25    2   46 o   25.670   0.8632   24.760   1.2390   26.570   1.2030 -1.811000 1.726000 
1 1 1   25    2   47 o   9.0430   1.7700   5.6190   2.5190   12.470   2.4860 -6.848000 3.539000 
1 1 1   25    2   48 o   22.060   0.9394   22.330   1.2870   21.790   1.3690 0.5313000 1.879000 
1 1 1   25    2   49 o   24.340   0.8120   24.140   1.1150   24.540   1.1810 -0.4011000 1.624000 
1 1 1   25    2   50 o   12.200   1.7280   11.250   2.3420   13.140   2.5420 -1.882000 3.457000 
1 1 1   25    2   51 o   24.050   0.7746   23.770   1.0210   24.320   1.1660 -0.5494000 1.549000 
1 1 1   25    2   52 o   11.350   1.9130   9.1880   2.9350   13.510   2.4560 -4.325000 3.827000 
1 1 1   25    2   53 f   17.140   1.2830   18.180   1.9080   16.110   1.7150 2.065000 2.565000 
1 1 1   25    2   54 o   6.0330   1.7190   7.8520   2.7960   4.2130   2.0010 3.639000 3.438000 
1 1 1   25    2   55 o   6.3960   1.8580   6.5760   2.7990   6.2160   2.4440 0.3595000 3.716000 
1 1 1   25    2   56 o   14.890   1.5000   13.980   2.5150   15.810   1.6360 -1.828000 3.000000 
1 1 1   25    2   57 o   6.4010   1.7970   8.0310   2.8710   4.7700   2.1620 3.261000 3.594000 
1 1 1   25    2   58 o   13.260   1.2220   13.290   1.7360   13.230   1.7220 0.5522000E-01 2.445000 
1 1 1   25    2   59 o   9.4100   2.6080  ?   ?    9.4100   2.6080      ?      ? 
1 1 1   25    3    0 f   77.140   0.6713   77.140   0.6713   77.140   0.6713 0.000000 0.000000 
1 1 1   25    3    1 o  156.900   0.7365  157.300   1.0440  156.600   1.0390 0.7096000 1.473000 
1 1 1   25    3    2 o   98.090   0.5252   98.200   0.7443   97.990   0.7411 0.2157000 1.050000 
1 1 1   25    3    3 o  126.200   0.6173  126.700   0.8770  125.700   0.8689 0.9799000 1.235000 
1 1 1   25    3    4 o  113.000   0.5743  113.000   0.8136  113.000   0.8107 0.7202000E-01 1.149000 
1 1 1   25    3    5 f  108.000   0.5553  107.800   0.7840  108.200   0.7866 -0.4745000 1.111000 
1 1 1   25    3    6 o  135.800   0.6517  135.800   0.9219  135.800   0.9213 0.1404000E-01 1.303000 
1 1 1   25    3    7 o  109.800   0.5583  109.400   0.7896  110.200   0.7894 -0.7927000 1.117000 
1 1 1   25    3    8 o   84.820   0.4931   85.030   0.7005   84.610   0.6941 0.4144000 0.9861000 
1 1 1   25    3    9 o   58.100   0.5026   57.500   0.7082   58.710   0.7134 -1.212000 1.005000 
1 1 1   25    3   10 o   76.490   0.4882   75.560   0.6894   77.410   0.6916 -1.851000 0.9765000 
1 1 1   25    3   11 o  114.900   0.5794  114.300   0.8166  115.500   0.8221 -1.228000 1.159000 
1 1 1   25    3   12 o   57.310   0.4903   58.090   0.6847   56.530   0.7020 1.558000 0.9807000 
1 1 1   25    3   13 o   59.100   0.5147   59.060   0.6890   59.140   0.7648 -0.8389000E-01 1.029000 
1 1 1   25    3   14 o  217.300   0.9901  217.100   1.3990  217.600   1.4020 -0.5255000 1.980000 
1 1 1   25    3   15 o   85.210   0.5315   84.680   0.6924   85.750   0.8065 -1.070000 1.063000 
1 1 1   25    3   16 o  101.200   0.5377  100.700   0.7585  101.600   0.7623 -0.9182000 1.075000 
1 1 1   25    3   17 f  152.600   0.7169  152.700   1.0140  152.500   1.0130 0.1454000 1.434000 
1 1 1   25    3   18 o   96.430   0.5167   95.980   0.7290   96.870   0.7325 -0.8909000 1.033000 
1 1 1   25    3   19 o  163.500   0.7593  163.700   1.0750  163.400   1.0730 0.2348000 1.519000 
1 1 1   25    3   20 o  101.100   0.5206  101.400   0.7377  100.800   0.7348 0.5731000 1.041000 
1 1 1   25    3   21 o   40.160   0.5630   40.690   0.7914   39.620   0.8009 1.074000 1.126000 
1 1 1   25    3   22 o  125.400   0.6047  124.800   0.8530  125.900   0.8574 -1.145000 1.209000 
1 1 1   25    3   23 o   17.110   1.1850   16.860   1.7010   17.360   1.6510 -0.4995000 2.370000 
1 1 1   25    3   24 o   32.990   0.6455   33.090   0.8981   32.890   0.9273 0.2065000 1.291000 
1 1 1   25    3   25 o   42.980   0.5522   43.850   0.7157   42.110   0.8412 1.741000 1.104000 
1 1 1   25    3   26 o   22.410   0.8771   22.720   1.2120   22.100   1.2680 0.6158000 1.754000 
1 1 1   25    3   27 o   80.870   0.4738   80.420   0.6733   81.310   0.6666 -0.8984000 0.9475000 
1 1 1   25    3   28 o   41.750   0.8383   41.700   1.1740   41.800   1.1970 -0.1034000 1.677000 
1 1 1   25    3   29 o   87.280   0.4891   86.830   0.6888   87.740   0.6945 -0.9115000 0.9782000 
1 1 1   25    3   30 o   74.500   0.4634   74.230   0.6579   74.770   0.6528 -0.5406000 0.9268000 
1 1 1   25    3   31 o   62.710   0.4730   63.200   0.6630   62.210   0.6747 0.9882000 0.9459000 
1 1 1   25    3   32 o   61.690   0.4668   62.440   0.6542   60.940   0.6660 1.496000 0.9336000 
1 1 1   25    3   33 o   49.320   0.5465   48.740   0.8273   49.890   0.7142 -1.151000 1.093000 
1 1 1   25    3   34 o   50.370   0.5045   50.320   0.7076   50.430   0.7194 -0.1165000 1.009000 
1 1 1   25    3   35 o   24.690   0.8676   25.360   1.1570   24.010   1.2930 1.349000 1.735000 
1 1 1   25    3   36 o   16.080   1.4380   17.040   2.0150   15.120   2.0520 1.912000 2.876000 
1 1 1   25    3   37 o   33.420   0.6761   32.830   0.9660   34.010   0.9462 -1.178000 1.352000 
1 1 1   25    3   38 o   31.230   0.7233   30.620   1.0470   31.840   0.9985 -1.228000 1.447000 
1 1 1   25    3   39 o   33.280   0.6596   34.000   0.9440   32.560   0.9215 1.447000 1.319000 
1 1 1   25    3   40 o   56.260   0.4832   56.270   0.7170   56.250   0.6478 0.1158000E-01 0.9663000 
1 1 1   25    3   41 o   45.130   0.5451   46.190   0.7976   44.070   0.7432 2.116000 1.090000 
1 1 1   25    3   42 o   30.220   0.7774   30.090   1.1000   30.340   1.0990 -0.2502000 1.555000 
1 1 1   25    3   43 o   5.1500   1.7110   5.3400   2.4760   4.9590   2.3610 0.3805000 3.421000 
1 1 1   25    3   44 o   23.560   1.3110   26.550   1.3930   20.560   2.2220 5.989000 2.622000 
1 1 1   25    3   45 o   33.210   0.7076   33.720   0.9654   32.700   1.0350 1.020000 1.415000 
1 1 1   25    3   46 o   31.810   0.7214   31.060   1.0040   32.550   1.0360 -1.488000 1.443000 
1 1 1   25    3   47 o   16.230   1.3440   16.730   1.7550   15.730   2.0360 1.001000 2.689000 
1 1 1   25    3   48 o   39.120   0.5898   39.250   0.8270   38.990   0.8413 0.2586000 1.180000 
1 1 1   25    3   49 o   22.860   0.9066   22.740   1.2740   22.990   1.2900 -0.2500000 1.813000 
1 1 1   25    3   50 o   24.570   1.1110   21.780   1.2690   27.370   1.8230 -5.588000 2.222000 
1 1 1   25    3   51 o   13.620   1.6120   12.720   2.5380   14.530   1.9870 -1.813000 3.223000 
1 1 1   25    3   52 o   20.490   1.2520   19.900   1.9760   21.080   1.5370 -1.178000 2.503000 
1 1 1   25    3   53 o   19.790   1.0110   20.820   1.4320   18.750   1.4280 2.070000 2.022000 
1 1 1   25    3   54 o   11.290   1.8340   10.670   3.0370   11.900   2.0580 -1.234000 3.669000 
1 1 1   25    3   55 o   12.170   1.5610   11.820   2.4250   12.520   1.9650 -0.7020000 3.121000 
1 1 1   25    3   56 o   5.8660   1.6670   8.2920   2.8640   3.4400   1.7070 4.852000 3.334000 
1 1 1   25    3   57 o   4.6910   1.5200   4.6420   2.1430   4.7400   2.1550 -0.9803000E-01 3.039000 
1 1 1   25    3   58 o   5.4640   1.6240   4.6310   2.1340   6.2970   2.4490 -1.667000 3.248000 
1 1 1   25    4    0 o   27.650   1.0940   27.650   1.0940   27.650   1.0940 0.000000 0.000000 
1 1 1   25    4    1 o  107.300   0.5529  107.600   0.7842  107.100   0.7798 0.4520000 1.106000 
1 1 1   25    4    2 o  196.100   0.8996  196.800   1.2770  195.400   1.2680 1.371000 1.799000 
1 1 1   25    4    3 o   15.950   1.4280   15.780   2.0270   16.120   2.0110 -0.3388000 2.855000 
1 1 1   25    4    4 o  142.700   0.6801  143.000   0.9642  142.400   0.9594 0.6060000 1.360000 
1 1 1   25    4    5 o  133.200   0.6431  133.200   0.9119  133.200   0.9071 -0.2307000E-01 1.286000 
1 1 1   25    4    6 o  109.300   0.5596  108.900   0.7875  109.600   0.7953 -0.6789000 1.119000 
1 1 1   25    4    7 o   76.470   0.4828   76.360   0.6746   76.570   0.6909 -0.2156000 0.9656000 
1 1 1   25    4    8 o  121.800   0.6012  122.000   0.8493  121.500   0.8512 0.5078000 1.202000 
1 1 1   25    4    9 o  180.900   0.8357  180.300   1.1780  181.500   1.1860 -1.174000 1.671000 
1 1 1   25    4   10 o  189.800   0.8731  189.900   1.2360  189.700   1.2340 0.1885000 1.746000 
1 1 1   25    4   11 o   32.030   0.7106   32.050   1.0320   32.010   0.9777 0.3757000E-01 1.421000 
1 1 1   25    4   12 o  101.400   0.5359  101.700   0.7607  101.100   0.7551 0.6013000 1.072000 
1 1 1   25    4   13 o   76.700   0.4807   76.480   0.6775   76.920   0.6820 -0.4451000 0.9613000 
1 1 1   25    4   14 o  140.200   0.6701  140.000   0.9458  140.500   0.9494 -0.5374000 1.340000 
1 1 1   25    4   15 o   75.910   0.5252   75.780   0.6975   76.050   0.7855 -0.2690000 1.050000 
1 1 1   25    4   16 f  186.100   0.8565  186.000   1.2110  186.200   1.2120 -0.2315000 1.713000 
1 1 1   25    4   17 o  126.700   0.6179  126.800   0.8752  126.500   0.8725 0.3154000 1.236000 
1 1 1   25    4   18 o   19.940   1.0820   21.600   1.4100   18.290   1.6410 3.309000 2.164000 
1 1 1   25    4   19 o   80.260   0.4698   79.810   0.6629   80.700   0.6659 -0.8940000 0.9396000 
1 1 1   25    4   20 o   71.180   0.4554   70.950   0.6429   71.420   0.6451 -0.4760000 0.9108000 
1 1 1   25    4   21 o   69.950   0.4526   69.350   0.6353   70.540   0.6449 -1.182000 0.9053000 
1 1 1   25    4   22 o  104.200   0.5277  103.800   0.7446  104.600   0.7480 -0.7472000 1.055000 
1 1 1   25    4   23 o   97.800   0.5059   97.650   0.7173   97.950   0.7136 -0.2994000 1.012000 
1 1 1   25    4   24 o   77.270   0.4568   77.650   0.6497   76.880   0.6423 0.7749000 0.9136000 
1 1 1   25    4   25 o   36.940   0.5700   36.400   0.8164   37.480   0.7956 -1.082000 1.140000 
1 1 1   25    4   26 o   38.780   0.5612   38.780   0.7940   38.780   0.7933 -0.6992000E-02 1.122000 
1 1 1   25    4   27 o   57.790   0.4727   57.840   0.6670   57.740   0.6700 0.9961000E-01 0.9454000 
1 1 1   25    4   28 o   25.570   0.8142   25.590   1.1500   25.550   1.1530 0.4178000E-01 1.628000 
1 1 1   25    4   29 o   77.260   0.4700   76.760   0.6662   77.760   0.6632 -0.9936000 0.9400000 
1 1 1   25    4   30 o   53.860   0.4759   53.130   0.6649   54.580   0.6810 -1.449000 0.9518000 
1 1 1   25    4   31 o   25.110   0.8257   24.490   1.2160   25.730   1.1170 -1.240000 1.651000 
1 1 1   25    4   32 o   37.150   0.7103   37.290   0.9531   37.020   1.0530 0.2714000 1.421000 
1 1 1   25    4   33 o   70.580   0.5081   71.160   0.6741   70.000   0.7605 1.154000 1.016000 
1 1 1   25    4   34 o   44.750   0.5304   44.480   0.7421   45.020   0.7579 -0.5326000 1.061000 
1 1 1   25    4   35 o   23.940   0.8947   23.840   1.2520   24.040   1.2780 -0.2042000 1.789000 
1 1 1   25    4   36 o   25.140   0.8791   25.770   1.1830   24.520   1.3010 1.245000 1.758000 
1 1 1   25    4   37 o   36.850   0.6025   36.820   0.8898   36.890   0.8126 -0.6820000E-01 1.205000 
1 1 1   25    4   38 o   48.040   0.5195   47.550   0.7631   48.540   0.7051 -0.9856000 1.039000 
1 1 1   25    4   39 o   36.530   0.6158   36.480   0.8984   36.570   0.8425 -0.8932000E-01 1.232000 
1 1 1   25    4   40 o   80.930   0.5006   80.850   0.7039   81.020   0.7120 -0.1666000 1.001000 
1 1 1   25    4   41 o   42.370   0.5982   43.070   0.8214   41.670   0.8699 1.395000 1.196000 
1 1 1   25    4   42 o   18.250   1.2630   16.640   1.9240   19.870   1.6370 -3.235000 2.526000 
1 1 1   25    4   43 f   19.900   1.1670   18.590   1.7430   21.210   1.5530 -2.623000 2.335000 
1 1 1   25    4   44 o   56.010   0.5571   54.040   0.7246   57.980   0.8465 -3.945000 1.114000 
1 1 1   25    4   45 o   35.900   0.6601   36.510   0.9061   35.300   0.9602 1.214000 1.320000 
1 1 1   25    4   46 o   24.720   0.9886   27.020   1.2340   22.420   1.5440 4.600000 1.977000 
1 1 1   25    4   47 o   22.540   0.9809   24.190   1.2630   20.900   1.5020 3.294000 1.962000 
1 1 1   25    4   48 o   35.710   0.7204   35.450   1.1290   35.970   0.8951 -0.5242000 1.441000 
1 1 1   25    4   49 o   27.860   0.9089   27.920   1.4290   27.810   1.1230 0.1066000 1.818000 
1 1 1   25    4   50 o   15.260   1.7260   13.470   2.9680   17.040   1.7630 -3.568000 3.452000 
1 1 1   25    4   51 o   7.1230   2.1240   8.1840   3.3680   6.0620   2.5880 2.122000 4.247000 
1 1 1   25    4   52 o   26.830   0.8877   25.130   1.2400   28.530   1.2710 -3.406000 1.775000 
1 1 1   25    4   53 o   17.820   1.1390   17.660   1.7130   17.990   1.5030 -0.3282000 2.279000 
1 1 1   25    4   54 o   10.510   1.6580   14.600   2.1490   6.4170   2.5250 8.182000 3.316000 
1 1 1   25    4   55 o   10.480   1.5900   6.4070   2.6750   14.560   1.7190 -8.157000 3.180000 
1 1 1   25    4   56 o   6.0580   1.7520   6.0000   2.4860   6.1160   2.4680 -0.1160000 3.503000 
1 1 1   25    4   57 f   5.5730   1.6670   5.0600   2.2690   6.0850   2.4420 -1.025000 3.333000 
1 1 1   25    4   58 o   5.5980   1.6710   6.0220   2.4460   5.1740   2.2770 0.8483000 3.342000 
1 1 1   25    5    0 o   97.910   0.7464   97.910   0.7464   97.910   0.7464 0.000000 0.000000 
1 1 1   25    5    1 o  191.500   0.8797  191.900   1.2470  191.100   1.2410 0.8867000 1.759000 
1 1 1   25    5    2 o  199.900   0.9161  198.700   1.2880  201.100   1.3030 -2.438000 1.832000 
1 1 1   25    5    3 o   87.080   0.4995   86.920   0.7047   87.240   0.7081 -0.3152000 0.9990000 
1 1 1   25    5    4 o  103.700   0.5437  104.500   0.7774  102.900   0.7603 1.606000 1.087000 
1 1 1   25    5    5 o   91.440   0.5138   91.120   0.7254   91.760   0.7278 -0.6440000 1.028000 
1 1 1   25    5    6 o   33.100   0.7095   32.790   0.9973   33.410   1.0090 -0.6236000 1.419000 
1 1 1   25    5    7 o   49.350   0.5320   49.170   0.7404   49.530   0.7641 -0.3591000 1.064000 
1 1 1   25    5    8 o  137.600   0.6608  137.900   0.9356  137.300   0.9336 0.6631000 1.322000 
1 1 1   25    5    9 o  134.500   0.6504  134.300   0.9184  134.700   0.9212 -0.3444000 1.301000 
1 1 1   25    5   10 o  262.700   1.1870  261.400   1.6710  264.000   1.6880 -2.665000 2.375000 
1 1 1   25    5   11 o   43.380   0.6199   42.970   0.8306   43.790   0.9204 -0.8188000 1.240000 
1 1 1   25    5   12 o  132.900   0.6423  133.600   0.9128  132.300   0.9038 1.257000 1.285000 
1 1 1   25    5   13 o  133.700   0.6446  132.400   0.9010  135.100   0.9220 -2.731000 1.289000 
1 1 1   25    5   14 o   90.650   0.5085   90.860   0.7207   90.440   0.7174 0.4200000 1.017000 
1 1 1   25    5   15 o  142.300   0.6791  142.300   0.9599  142.300   0.9608 -0.6633000E-01 1.358000 
1 1 1   25    5   16 o  183.100   0.8437  183.700   1.1970  182.400   1.1890 1.342000 1.687000 
1 1 1   25    5   17 o   83.290   0.5656   82.870   0.7933   83.700   0.8063 -0.8234000 1.131000 
1 1 1   25    5   18 o   55.830   0.4720   54.980   0.6706   56.670   0.6645 -1.683000 0.9441000 
1 1 1   25    5   19 o   25.710   0.8101   24.850   1.1630   26.560   1.1280 -1.712000 1.620000 
1 1 1   25    5   20 o   35.750   0.6014   35.560   0.8438   35.950   0.8571 -0.3880000 1.203000 
1 1 1   25    5   21 o   54.390   0.4694   54.360   0.6490   54.420   0.6784 -0.5794000E-01 0.9389000 
1 1 1   25    5   22 o   52.140   0.5277   52.750   0.7926   51.520   0.6969 1.233000 1.055000 
1 1 1   25    5   23 o   26.740   0.7596   26.400   1.0550   27.070   1.0930 -0.6752000 1.519000 
1 1 1   25    5   24 o   58.680   0.4611   58.610   0.6486   58.760   0.6556 -0.1470000 0.9222000 
1 1 1   25    5   25 o   48.710   0.4940   48.890   0.6889   48.530   0.7080 0.3543000 0.9879000 
1 1 1   25    5   26 o   34.510   0.6046   34.990   0.8485   34.020   0.8615 0.9731000 1.209000 
1 1 1   25    5   27 o   58.660   0.4605   59.610   0.6450   57.710   0.6575 1.900000 0.9210000 
1 1 1   25    5   28 o   51.930   0.4936   51.680   0.7034   52.170   0.6926 -0.4814000 0.9871000 
1 1 1   25    5   29 o   90.100   0.4980   90.410   0.7098   89.780   0.6986 0.6291000 0.9959000 
1 1 1   25    5   30 o   6.9860   1.9030   7.8620   2.7780   6.1100   2.6010 1.753000 3.805000 
1 1 1   25    5   31 o   70.180   0.4682   70.460   0.6598   69.890   0.6646 0.5756000 0.9365000 
1 1 1   25    5   32 o   5.0390   1.6750   5.1930   2.4390   4.8860   2.2950 0.3071000 3.349000 
1 1 1   25    5   33 f   45.100   0.5397   44.370   0.7732   45.820   0.7531 -1.456000 1.079000 
1 1 1   25    5   34 o   31.970   0.6689   32.330   0.9194   31.620   0.9718 0.7131000 1.338000 
1 1 1   25    5   35 o   52.960   0.4818   52.680   0.7164   53.230   0.6444 -0.5492000 0.9636000 
1 1 1   25    5   36 f   39.020   0.6539   38.480   0.9679   39.550   0.8796 -1.070000 1.308000 
1 1 1   25    5   37 o   39.190   0.6154   38.850   0.8429   39.530   0.8969 -0.6811000 1.231000 
1 1 1   25    5   38 o   24.410   0.9368   23.510   1.3560   25.310   1.2920 -1.804000 1.874000 
1 1 1   25    5   39 o   57.260   0.5050   57.330   0.6983   57.200   0.7298 0.1320000 1.010000 
1 1 1   25    5   40 o   41.810   0.5971   41.150   0.8485   42.470   0.8403 -1.312000 1.194000 
1 1 1   25    5   41 o   57.120   0.5155   57.760   0.7135   56.480   0.7443 1.283000 1.031000 
1 1 1   25    5   42 o   30.900   0.9841   32.980   1.5670   28.820   1.1910 4.159000 1.968000 
1 1 1   25    5   43 o   37.360   0.6657   37.370   0.9341   37.350   0.9487 0.2025000E-01 1.331000 
1 1 1   25    5   44 o   32.340   0.7306   30.680   1.0580   34.000   1.0080 -3.319000 1.461000 
1 1 1   25    5   45 o   13.840   1.5960   13.220   2.3000   14.460   2.2120 -1.236000 3.191000 
1 1 1   25    5   46 o   12.590   1.9930   13.230   3.0540   11.950   2.5600 1.280000 3.985000 
1 1 1   25    5   47 f   32.670   0.7993   32.440   1.2510   32.910   0.9948 -0.4648000 1.599000 
1 1 1   25    5   48 o   21.280   1.1590   20.680   1.8560   21.880   1.3890 -1.206000 2.318000 
1 1 1   25    5   49 o   6.4010   1.9530   6.1680   2.8200   6.6350   2.7010 -0.4672000 3.905000 
1 1 1   25    5   50 o   16.410   1.5590   20.270   1.9560   12.550   2.4270 7.715000 3.117000 
1 1 1   25    5   51 f   21.930   1.0080   21.180   1.5110   22.670   1.3360 -1.489000 2.017000 
1 1 1   25    5   52 f   25.220   1.0270   28.540   1.3710   21.900   1.5290 6.636000 2.054000 
1 1 1   25    5   53 o   26.770   0.8582   27.230   1.3430   26.310   1.0690 0.9248000 1.716000 
1 1 1   25    5   54 f   12.190   1.6230   15.560   2.0310   8.8180   2.5320 6.739000 3.246000 
1 1 1   25    5   55 o   5.9170   1.7740   6.1980   2.5050   5.6370   2.5140 0.5608000 3.549000 
1 1 1   25    5   56 o   5.1930   1.6270   5.6070   2.3610   4.7780   2.2390 0.8286000 3.254000 
1 1 1   25    5   57 o   10.980   1.5690   10.190   2.3790   11.770   2.0450 -1.578000 3.137000 
1 1 1   25    5   58 o   10.040   1.6680   10.780   2.2440   9.2930   2.4680 1.491000 3.335000 
1 1 1   25    6    0 o   64.890   0.7029   64.890   0.7029   64.890   0.7029 0.000000 0.000000 
1 1 1   25    6    1 o  271.900   1.2280  270.800   1.7300  273.000   1.7430 -2.205000 2.455000 
1 1 1   25    6    2 o  106.200   0.5559  105.500   0.7827  106.900   0.7896 -1.389000 1.112000 
1 1 1   25    6    3 o  102.700   0.5419  102.800   0.7691  102.600   0.7637 0.2033000 1.084000 
1 1 1   25    6    4 o   38.290   0.6332   37.820   0.9260   38.760   0.8639 -0.9338000 1.266000 
1 1 1   25    6    5 o  116.500   0.5869  116.300   0.8296  116.700   0.8304 -0.4652000 1.174000 
1 1 1   25    6    6 o   48.810   0.5390   48.440   0.7667   49.190   0.7577 -0.7438000 1.078000 
1 1 1   25    6    7 o   30.430   0.7693   30.410   1.0670   30.440   1.1090 -0.2666000E-01 1.539000 
1 1 1   25    6    8 o  149.800   0.7079  149.500   0.9981  150.000   1.0040 -0.5446000 1.416000 
1 1 1   25    6    9 f   33.280   0.7090   33.330   0.9787   33.240   1.0260 0.9680000E-01 1.418000 
1 1 1   25    6   10 o  215.700   0.9840  216.100   1.3940  215.300   1.3900 0.7274000 1.968000 
1 1 1   25    6   11 o   99.610   0.5359   99.400   0.7585   99.820   0.7573 -0.4176000 1.072000 
1 1 1   25    6   12 o  119.000   0.5930  119.200   0.8391  118.800   0.8381 0.3269000 1.186000 
1 1 1   25    6   13 o  133.900   0.9118  132.500   1.2760  135.200   1.3030 -2.673000 1.824000 
1 1 1   25    6   14 o  101.200   0.5367  100.900   0.7572  101.500   0.7607 -0.5408000 1.073000 
1 1 1   25    6   15 o   79.200   0.4916   79.320   0.6957   79.070   0.6949 0.2541000 0.9833000 
1 1 1   25    6   16 o  163.900   0.8825  163.700   1.2450  164.100   1.2510 -0.3976000 1.765000 
1 1 1   25    6   17 o   54.890   0.4968   54.530   0.7088   55.250   0.6965 -0.7142000 0.9937000 
1 1 1   25    6   18 o   64.060   0.4650   63.860   0.6573   64.260   0.6580 -0.4087000 0.9300000 
1 1 1   25    6   19 o   75.560   0.5102   75.680   0.7713   75.430   0.6681 0.2532000 1.020000 
1 1 1   25    6   20 o   21.760   0.9601   21.630   1.3590   21.890   1.3560 -0.2608000 1.920000 
1 1 1   25    6   21 o   93.230   0.4976   93.900   0.7070   92.560   0.7005 1.336000 0.9953000 
1 1 1   25    6   22 o   54.080   0.4708   54.510   0.6664   53.660   0.6651 0.8581000 0.9415000 
1 1 1   25    6   23 o   37.820   0.5683   37.040   0.8287   38.610   0.7779 -1.568000 1.137000 
1 1 1   25    6   24 o   41.840   0.5612   42.570   0.8279   41.120   0.7579 1.448000 1.122000 
1 1 1   25    6   25 o   64.540   0.4559   64.390   0.6426   64.690   0.6469 -0.3003000 0.9119000 
1 1 1   25    6   26 o   26.140   0.7806   25.850   1.0690   26.430   1.1380 -0.5810000 1.561000 
1 1 1   25    6   27 o   23.910   0.9237   24.390   1.3400   23.420   1.2710 0.9730000 1.847000 
1 1 1   25    6   28 o   27.570   0.8059   27.490   1.2150   27.660   1.0590 -0.1623000 1.612000 
1 1 1   25    6   29 o   80.220   0.4775   80.770   0.6782   79.660   0.6724 1.115000 0.9550000 
1 1 1   25    6   30 o   27.190   0.7659   27.630   1.0440   26.750   1.1200 0.8850000 1.532000 
1 1 1   25    6   31 o   53.770   0.4837   53.760   0.6842   53.780   0.6839 -0.2834000E-01 0.9674000 
1 1 1   25    6   32 o   33.040   0.6441   32.110   0.9710   33.980   0.8466 -1.864000 1.288000 
1 1 1   25    6   33 o   81.660   0.4680   81.460   0.6944   81.860   0.6276 -0.3961000 0.9360000 
1 1 1   25    6   34 o   20.680   0.9731   20.540   1.4520   20.820   1.2960 -0.2841000 1.946000 
1 1 1   25    6   35 o   41.300   0.6568   41.170   0.9299   41.430   0.9277 -0.2633000 1.314000 
1 1 1   25    6   36 o   42.580   0.6685   44.800   0.8854   40.360   1.0020 4.439000 1.337000 
1 1 1   25    6   37 o   37.770   0.6330   37.840   0.8744   37.700   0.9155 0.1364000 1.266000 
1 1 1   25    6   38 o   69.490   0.4910   69.460   0.6993   69.520   0.6893 -0.6444000E-01 0.9819000 
1 1 1   25    6   39 o   16.260   1.4030   17.480   1.7860   15.040   2.1640 2.438000 2.806000 
1 1 1   25    6   40 o   33.660   0.7212   34.660   0.9919   32.670   1.0470 1.984000 1.442000 
1 1 1   25    6   41 o   8.4360   2.0240   10.150   2.8900   6.7260   2.8340 3.420000 4.048000 
1 1 1   25    6   42 o   9.7680   2.1260   9.6130   3.0190   9.9220   2.9950 -0.3092000 4.253000 
1 1 1   25    6   43 o   17.790   1.5320   16.570   2.5190   19.010   1.7430 -2.436000 3.063000 
1 1 1   25    6   44 o   6.9450   2.0940   7.8580   3.2200   6.0320   2.6790 1.827000 4.189000 
1 1 1   25    6   45 o   18.530   1.4210   17.380   2.3290   19.680   1.6310 -2.305000 2.843000 
1 1 1   25    6   46 o   13.370   1.9240   13.750   2.9980   12.990   2.4130 0.7628000 3.848000 
1 1 1   25    6   47 o   53.160   0.5338   53.380   0.7720   52.930   0.7375 0.4486000 1.068000 
1 1 1   25    6   48 o   16.670   1.4090   17.130   2.0810   16.210   1.8990 0.9212000 2.818000 
1 1 1   25    6   49 o   10.710   1.9880   9.1920   3.1100   12.230   2.4760 -3.034000 3.975000 
1 1 1   25    6   50 o   25.740   1.0630   26.270   1.5540   25.220   1.4500 1.044000 2.125000 
1 1 1   25    6   51 o   18.660   1.5130   20.510   2.4180   16.800   1.8200 3.710000 3.026000 
1 1 1   25    6   52 o   19.130   1.4530   20.830   2.3630   17.420   1.6920 3.407000 2.906000 
1 1 1   25    6   53 o   24.170   0.8264   24.370   1.1770   23.970   1.1610 0.3958000 1.653000 
1 1 1   25    6   54 o   11.510   1.3920   18.080   1.6470   4.9400   2.2450 13.14000 2.784000 
1 1 1   25    6   55 o   8.2570   2.0710   6.9470   2.6040   9.5660   3.2210 -2.619000 4.142000 
1 1 1   25    6   56 o   5.0420   1.5910   5.3740   2.3310   4.7100   2.1650 0.6644000 3.182000 
1 1 1   25    6   57 o   7.5820   1.7890   7.6710   2.4860   7.4920   2.5730 0.1789000 3.578000 
1 1 1   25    6   58 o   9.0090   1.6720   11.300   2.1720   6.7180   2.5410 4.582000 3.343000 
1 1 1   25    7    0 o  101.700   0.7680  101.700   0.7680  101.700   0.7680 0.000000 0.000000 
1 1 1   25    7    1 o  152.000   0.7188  151.800   1.0150  152.200   1.0180 -0.4246000 1.438000 
1 1 1   25    7    2 o  108.000   0.5610  107.800   0.7923  108.100   0.7945 -0.3465000 1.122000 
1 1 1   25    7    3 o  251.500   1.1390  252.200   1.6160  250.700   1.6070 1.567000 2.279000 
1 1 1   25    7    4 o   98.590   0.5321   98.060   0.7524   99.110   0.7525 -1.051000 1.064000 
1 1 1   25    7    5 f  177.300   0.8232  177.500   1.1660  177.000   1.1620 0.4771000 1.646000 
1 1 1   25    7    6 f  108.100   0.5599  108.200   0.7913  108.000   0.7923 0.1618000 1.120000 
1 1 1   25    7    7 o   85.930   0.5027   86.500   0.7083   85.360   0.7135 1.146000 1.005000 
1 1 1   25    7    8 o   87.690   0.5038   87.830   0.7145   87.550   0.7104 0.2823000 1.008000 
1 1 1   25    7    9 o   70.770   0.4879   70.640   0.6945   70.910   0.6854 -0.2709000 0.9757000 
1 1 1   25    7   10 o  147.600   0.7013  147.900   0.9940  147.300   0.9897 0.6211000 1.403000 
1 1 1   25    7   11 f  224.600   1.0230  224.600   1.4460  224.700   1.4460 -0.6406000E-01 2.045000 
1 1 1   25    7   12 o   92.990   0.5932   93.290   0.8432   92.690   0.8346 0.5987000 1.186000 
1 1 1   25    7   13 f   71.540   0.5281   72.230   0.6916   70.840   0.7983 1.392000 1.056000 
1 1 1   25    7   14 o  133.500   0.6454  134.300   0.9163  132.700   0.9093 1.575000 1.291000 
1 1 1   25    7   15 o   67.980   0.5544   69.800   0.7808   66.170   0.7872 3.632000 1.109000 
1 1 1   25    7   16 o   94.050   0.5166   94.460   0.7254   93.630   0.7359 0.8297000 1.033000 
1 1 1   25    7   17 o   85.290   0.4886   85.240   0.6894   85.330   0.6926 -0.8241000E-01 0.9772000 
1 1 1   25    7   18 o   54.670   0.4960   54.030   0.7087   55.300   0.6942 -1.274000 0.9920000 
1 1 1   25    7   19 o   40.840   0.5609   40.850   0.7899   40.820   0.7966 0.2711000E-01 1.122000 
1 1 1   25    7   20 o   30.640   0.6823   30.920   0.9677   30.360   0.9622 0.5667000 1.365000 
1 1 1   25    7   21 o   96.880   0.5569   98.120   0.8506   95.650   0.7190 2.467000 1.114000 
1 1 1   25    7   22 o   51.240   0.4816   51.530   0.6700   50.950   0.6920 0.5828000 0.9632000 
1 1 1   25    7   23 o   56.830   0.4667   56.780   0.6628   56.880   0.6570 -0.1029000 0.9333000 
1 1 1   25    7   24 o   32.660   0.6486   32.300   0.9223   33.020   0.9121 -0.7165000 1.297000 
1 1 1   25    7   25 f   42.810   0.5214   42.580   0.7290   43.040   0.7456 -0.4576000 1.043000 
1 1 1   25    7   26 o   48.180   0.4874   48.130   0.6903   48.240   0.6884 -0.1087000 0.9749000 
1 1 1   25    7   27 o   65.840   0.5383   66.080   0.7517   65.590   0.7706 0.4945000 1.077000 
1 1 1   25    7   28 o   11.900   1.7690   10.610   2.7250   13.190   2.2570 -2.580000 3.539000 
1 1 1   25    7   29 o   39.160   0.5345   40.150   0.7699   38.170   0.7416 1.975000 1.069000 
1 1 1   25    7   30 o   48.300   0.4856   47.860   0.7069   48.730   0.6661 -0.8780000 0.9713000 
1 1 1   25    7   31 o   16.660   1.2020   16.220   1.8700   17.100   1.5100 -0.8768000 2.403000 
1 1 1   25    7   32 o   21.210   1.3070   20.200   1.6640   22.230   2.0170 -2.031000 2.615000 
1 1 1   25    7   33 o   25.960   0.8174   26.390   1.1350   25.540   1.1770 0.8546000 1.635000 
1 1 1   25    7   34 o   6.8390   1.9540   7.1420   2.7860   6.5370   2.7390 0.6050000 3.907000 
1 1 1   25    7   35 o   16.170   1.4610   16.350   2.1770   15.990   1.9500 0.3589000 2.923000 
1 1 1   25    7   36 o   22.930   1.0810   22.320   1.5490   23.530   1.5080 -1.206000 2.162000 
1 1 1   25    7   37 o   23.140   0.9614   23.210   1.3320   23.080   1.3860 0.1238000 1.923000 
1 1 1   25    7   38 o   51.380   0.5220   51.020   0.7352   51.730   0.7413 -0.7043000 1.044000 
1 1 1   25    7   39 o   5.0570   1.6850   5.4920   2.5140   4.6220   2.2440 0.8695000 3.370000 
1 1 1   25    7   40 o   48.460   0.6388   48.310   1.0080   48.610   0.7850 -0.3040000 1.278000 
1 1 1   25    7   41 f   13.800   2.0110   13.970   3.1880   13.620   2.4540 0.3487000 4.023000 
1 1 1   25    7   42 o   17.650   1.6160   17.370   2.6200   17.930   1.8930 -0.5573000 3.232000 
1 1 1   25    7   43 o   23.300   1.1750   24.250   1.8230   22.350   1.4810 1.903000 2.349000 
1 1 1   25    7   44 o   30.020   0.8322   29.590   1.2400   30.440   1.1100 -0.8503000 1.664000 
1 1 1   25    7   45 o   24.560   0.9932   22.860   1.5650   26.270   1.2230 -3.412000 1.986000 
1 1 1   25    7   46 f   23.140   1.1920   24.030   1.7430   22.250   1.6270 1.780000 2.384000 
1 1 1   25    7   47 o   35.490   0.7085   35.180   1.0430   35.800   0.9594 -0.6209000 1.417000 
1 1 1   25    7   48 o   17.500   1.3490   18.770   1.8570   16.240   1.9580 2.534000 2.699000 
1 1 1   25    7   49 o   9.6230   2.3510   10.140   3.5670   9.1040   3.0650 1.038000 4.703000 
1 1 1   25    7   50 o   4.8580   1.6410   4.6030   2.2700   5.1130   2.3700 -0.5104000 3.282000 
1 1 1   25    7   51 o   33.910   0.8941   35.300   1.4800   32.530   1.0040 2.762000 1.788000 
1 1 1   25    7   52 o   20.150   1.1400   20.470   1.7190   19.830   1.4990 0.6439000 2.280000 
1 1 1   25    7   53 o   10.800   1.8110   12.600   2.3680   9.0030   2.7420 3.595000 3.623000 
1 1 1   25    7   54 o   5.8980   1.7630   7.4440   2.8550   4.3510   2.0670 3.094000 3.525000 
1 1 1   25    7   55 o   14.190   1.5260   11.950   2.4340   16.420   1.8430 -4.470000 3.053000 
1 1 1   25    7   56 o   4.5120   1.5010   5.1300   2.3250   3.8940   1.8990 1.236000 3.002000 
1 1 1   25    7   57 o   18.250   0.9158   17.810   1.2860   18.680   1.3050 -0.8702000 1.832000 
1 1 1   25    7   58 o   5.8740   1.6730   6.5760   2.4320   5.1720   2.2980 1.404000 3.346000 
1 1 1   25    8    0 o  140.000   0.9517  140.000   0.9517  140.000   0.9517 0.000000 0.000000 
1 1 1   25    8    1 o   75.690   0.4939   75.490   0.6950   75.880   0.7020 -0.3911000 0.9879000 
1 1 1   25    8    2 o  150.500   0.7129  150.500   1.0090  150.600   1.0080 -0.1055000 1.426000 
1 1 1   25    8    3 o  152.700   0.7228  152.800   1.0220  152.500   1.0230 0.2695000 1.446000 
1 1 1   25    8    4 o   91.780   0.5187   91.610   0.7356   91.960   0.7315 -0.3479000 1.037000 
1 1 1   25    8    5 o   69.210   0.5343   68.710   0.6944   69.720   0.8122 -1.011000 1.069000 
1 1 1   25    8    6 o  165.500   0.7742  165.800   1.0970  165.200   1.0920 0.6404000 1.548000 
1 1 1   25    8    7 o  178.100   0.8258  178.700   1.1720  177.400   1.1640 1.328000 1.652000 
1 1 1   25    8    8 o  117.800   0.5921  117.300   0.8343  118.400   0.8404 -1.052000 1.184000 
1 1 1   25    8    9 o  115.800   0.5841  115.200   0.8219  116.400   0.8303 -1.230000 1.168000 
1 1 1   25    8   10 o  105.600   0.5515  106.800   0.7873  104.400   0.7726 2.420000 1.103000 
1 1 1   25    8   11 o  101.500   0.5399  101.300   0.7662  101.600   0.7610 -0.3081000 1.080000 
1 1 1   25    8   12 o   58.530   0.5082   58.920   0.7198   58.140   0.7177 0.7770000 1.016000 
1 1 1   25    8   13 o  131.000   0.6380  131.600   0.9068  130.300   0.8978 1.336000 1.276000 
1 1 1   25    8   14 o  112.100   0.5693  112.600   0.8051  111.500   0.8052 1.175000 1.139000 
1 1 1   25    8   15 o   36.750   0.6592   36.640   0.9208   36.860   0.9437 -0.2235000 1.318000 
1 1 1   25    8   16 f   46.650   0.5413   46.670   0.7600   46.630   0.7710 0.3794000E-01 1.083000 
1 1 1   25    8   17 o   90.150   0.5024   90.140   0.7098   90.160   0.7111 -0.1160000E-01 1.005000 
1 1 1   25    8   18 o   17.910   1.2130   20.070   1.4870   15.760   1.9180 4.315000 2.427000 
1 1 1   25    8   19 o   42.070   0.5472   42.140   0.7633   42.010   0.7844 0.1344000 1.094000 
1 1 1   25    8   20 o   98.040   0.5134   98.270   0.7256   97.820   0.7264 0.4570000 1.027000 
1 1 1   25    8   21 o   62.820   0.5361   63.840   0.7685   61.810   0.7476 2.032000 1.072000 
1 1 1   25    8   22 o   62.930   0.4631   62.760   0.6494   63.110   0.6603 -0.3483000 0.9261000 
1 1 1   25    8   23 o   83.700   0.4780   83.370   0.6722   84.030   0.6797 -0.6603000 0.9560000 
1 1 1   25    8   24 o   18.390   1.1180   19.040   1.5200   17.730   1.6400 1.308000 2.236000 
1 1 1   25    8   25 o   15.350   1.3170   14.740   1.9090   15.950   1.8150 -1.212000 2.634000 
1 1 1   25    8   26 o   37.900   0.5512   38.260   0.8051   37.550   0.7530 0.7148000 1.102000 
1 1 1   25    8   27 o   20.390   1.2860   19.720   1.9210   21.070   1.7110 -1.351000 2.572000 
1 1 1   25    8   28 o   8.7380   1.9060   9.8880   2.6920   7.5880   2.7000 2.299000 3.812000 
1 1 1   25    8   29 o   48.610   0.5071   48.780   0.7169   48.430   0.7174 0.3520000 1.014000 
1 1 1   25    8   30 o   49.710   0.5128   49.770   0.7128   49.660   0.7375 0.1045000 1.026000 
1 1 1   25    8   31 o   20.660   1.0100   19.470   1.4790   21.840   1.3760 -2.369000 2.019000 
1 1 1   25    8   32 o   78.860   0.5252   78.630   0.7816   79.080   0.7017 -0.4546000 1.050000 
1 1 1   25    8   33 o   34.900   0.6499   36.240   0.8572   33.550   0.9772 2.687000 1.300000 
1 1 1   25    8   34 o   25.530   0.9270   24.910   1.3920   26.160   1.2240 -1.255000 1.854000 
1 1 1   25    8   35 o   24.630   0.9036   24.800   1.2700   24.450   1.2860 0.3461000 1.807000 
1 1 1   25    8   36 o   7.8630   1.9670   5.9770   2.6200   9.7490   2.9340 -3.772000 3.934000 
1 1 1   25    8   37 o   9.3950   2.1350   7.7280   3.1850   11.060   2.8430 -3.333000 4.269000 
1 1 1   25    8   38 o   50.550   0.6065   50.140   0.9485   50.960   0.7560 -0.8212000 1.213000 
1 1 1   25    8   39 o   8.3290   2.2090   8.0140   3.2540   8.6450   2.9900 -0.6309000 4.419000 
1 1 1   25    8   40 o   55.680   0.5960   55.720   0.9241   55.640   0.7529 0.7495000E-01 1.192000 
1 1 1   25    8   41 f   11.390   2.0930   10.580   3.1390   12.210   2.7700 -1.638000 4.187000 
1 1 1   25    8   42 o   47.640   0.6038   47.600   0.8914   47.690   0.8146 -0.9430000E-01 1.208000 
1 1 1   25    8   43 o   11.570   2.0340   13.970   2.7110   9.1720   3.0340 4.798000 4.069000 
1 1 1   25    8   44 o   46.120   0.6082   46.360   0.8976   45.880   0.8209 0.4862000 1.216000 
1 1 1   25    8   45 o   48.700   0.5830   48.860   0.8566   48.550   0.7910 0.3130000 1.166000 
1 1 1   25    8   46 o   24.580   1.0410   22.890   1.6700   26.260   1.2430 -3.371000 2.082000 
1 1 1   25    8   47 o   39.490   0.6458   39.910   0.9583   39.060   0.8661 0.8512000 1.292000 
1 1 1   25    8   48 o   33.200   0.8169   31.910   1.3150   34.490   0.9690 -2.577000 1.634000 
1 1 1   25    8   49 o   25.730   1.3960   21.820   2.2520   29.650   1.6510 -7.832000 2.792000 
1 1 1   25    8   50 o   12.170   1.9270   9.6310   3.2630   14.700   2.0520 -5.069000 3.854000 
1 1 1   25    8   51 o   22.440   0.9978   20.670   1.5040   24.200   1.3120 -3.524000 1.996000 
1 1 1   25    8   52 o   19.150   1.2060   20.770   1.7090   17.540   1.7020 3.232000 2.412000 
1 1 1   25    8   53 o   7.3080   1.9620   6.9860   2.8060   7.6300   2.7420 -0.6432000 3.924000 
1 1 1   25    8   54 o   16.110   1.3950   18.080   1.8270   14.140   2.1080 3.937000 2.789000 
1 1 1   25    8   55 o   23.280   0.8395   24.330   1.2450   22.230   1.1260 2.101000 1.679000 
1 1 1   25    8   56 f   8.2600   1.8320   6.8190   2.6470   9.7010   2.5320 -2.881000 3.663000 
1 1 1   25    8   57 o   11.120   1.6150   9.6730   2.5620   12.570   1.9660 -2.896000 3.230000 
1 1 1   25    8   58 o   9.0820   1.6800   10.710   2.0800   7.4540   2.6380 3.256000 3.360000 
1 1 1   25    9    0 o   47.080   0.7986   47.080   0.7986   47.080   0.7986 0.000000 0.000000 
1 1 1   25    9    1 o   99.360   0.5367   99.300   0.7579   99.420   0.7602 -0.1185000 1.073000 
1 1 1   25    9    2 o   62.010   0.5080   61.990   0.7203   62.020   0.7166 -0.3650000E-01 1.016000 
1 1 1   25    9    3 o  130.500   0.6365  131.100   0.9044  129.900   0.8958 1.159000 1.273000 
1 1 1   25    9    4 o   52.340   0.7629   52.070   1.0940   52.620   1.0640 -0.5500000 1.526000 
1 1 1   25    9    5 o   60.130   0.5107   59.140   0.7195   61.120   0.7250 -1.976000 1.021000 
1 1 1   25    9    6 o  100.800   0.5397  100.500   0.7612  101.000   0.7652 -0.4955000 1.079000 
1 1 1   25    9    7 o   91.520   0.5154   91.830   0.7243   91.210   0.7335 0.6240000 1.031000 
1 1 1   25    9    8 o   86.860   0.5065   86.290   0.7065   87.430   0.7259 -1.135000 1.013000 
1 1 1   25    9    9 o  128.400   0.6296  128.200   0.8866  128.600   0.8943 -0.3712000 1.259000 
1 1 1   25    9   10 o  173.200   0.8058  173.600   1.1420  172.900   1.1380 0.6641000 1.612000 
1 1 1   25    9   11 o  161.600   0.7585  162.100   1.0770  161.100   1.0680 0.9924000 1.517000 
1 1 1   25    9   12 f   9.6240   2.1300   10.520   2.9970   8.7310   3.0290 1.785000 4.261000 
1 1 1   25    9   13 o  151.300   0.7156  152.500   1.0200  150.100   1.0040 2.353000 1.431000 
1 1 1   25    9   14 o  116.400   0.5844  117.400   0.8282  115.300   0.8246 2.152000 1.169000 
1 1 1   25    9   15 o  108.000   0.5577  108.400   0.7895  107.500   0.7880 0.9049000 1.115000 
1 1 1   25    9   16 o   28.320   0.8001   28.510   1.1070   28.140   1.1560 0.3688000 1.600000 
1 1 1   25    9   17 o   54.380   0.4990   53.790   0.7096   54.970   0.7018 -1.183000 0.9980000 
1 1 1   25    9   18 o   68.050   0.4682   68.350   0.6569   67.760   0.6673 0.5882000 0.9364000 
1 1 1   25    9   19 o   43.400   0.5485   43.810   0.7712   43.000   0.7802 0.8112000 1.097000 
1 1 1   25    9   20 o   63.940   0.4616   63.850   0.6490   64.020   0.6567 -0.1672000 0.9233000 
1 1 1   25    9   21 o   22.390   0.9194   21.490   1.3510   23.300   1.2470 -1.815000 1.839000 
1 1 1   25    9   22 o   92.100   0.4994   91.110   0.6995   93.100   0.7130 -1.984000 0.9988000 
1 1 1   25    9   23 o   67.490   0.4384   67.370   0.6472   67.610   0.5915 -0.2344000 0.8768000 
1 1 1   25    9   24 o   7.3300   1.9350   7.3110   2.7780   7.3490   2.6950 -0.3776000E-01 3.870000 
1 1 1   25    9   25 o   74.890   0.4697   75.110   0.6564   74.660   0.6720 0.4498000 0.9394000 
1 1 1   25    9   26 o   72.030   0.4734   71.870   0.6667   72.190   0.6723 -0.3169000 0.9468000 
1 1 1   25    9   27 o   40.820   0.5807   41.140   0.8017   40.500   0.8404 0.6428000 1.161000 
1 1 1   25    9   28 o   29.010   0.7328   28.740   1.0400   29.270   1.0330 -0.5343000 1.466000 
1 1 1   25    9   29 o   91.210   0.5009   91.460   0.7036   90.970   0.7132 0.4910000 1.002000 
1 1 1   25    9   30 o   18.850   1.1210   18.250   1.5780   19.450   1.5930 -1.208000 2.242000 
1 1 1   25    9   31 o   18.750   1.2400   21.000   1.6640   16.510   1.8390 4.490000 2.480000 
1 1 1   25    9   32 o   56.370   0.4958   55.240   0.6886   57.500   0.7135 -2.258000 0.9916000 
1 1 1   25    9   33 o   52.070   0.5036   52.750   0.7066   51.390   0.7177 1.363000 1.007000 
1 1 1   25    9   34 o   41.860   0.6996   40.670   1.0220   43.040   0.9556 -2.371000 1.399000 
1 1 1   25    9   35 o   46.340   0.8126   46.450   1.1960   46.230   1.1010 0.2204000 1.625000 
1 1 1   25    9   36 o   14.640   1.7760   15.540   2.6610   13.730   2.3540 1.807000 3.553000 
1 1 1   25    9   37 f   98.260   0.5834   98.450   0.8856   98.080   0.7597 0.3700000 1.167000 
1 1 1   25    9   38 o   16.240   1.5070   16.630   2.1690   15.840   2.0940 0.7942000 3.015000 
1 1 1   25    9   39 o   33.240   0.7794   32.580   1.1800   33.890   1.0190 -1.311000 1.559000 
1 1 1   25    9   40 o   36.260   0.7316   36.310   1.1070   36.210   0.9571 0.9777000E-01 1.463000 
1 1 1   25    9   41 o   66.960   0.5825   67.370   0.9096   66.540   0.7280 0.8274000 1.165000 
1 1 1   25    9   42 o   61.920   0.5795   60.670   0.8113   63.170   0.8277 -2.496000 1.159000 
1 1 1   25    9   43 o   17.600   1.4310   19.330   1.9510   15.870   2.0930 3.468000 2.861000 
1 1 1   25    9   44 o   51.410   0.5821   51.050   0.8699   51.770   0.7737 -0.7223000 1.164000 
1 1 1   25    9   45 o   26.700   0.9463   27.480   1.3810   25.910   1.2940 1.561000 1.893000 
1 1 1   25    9   46 o   23.900   1.0870   23.410   1.7350   24.380   1.3090 -0.9716000 2.173000 
1 1 1   25    9   47 o   17.290   1.4940   17.480   2.3710   17.100   1.8190 0.3739000 2.988000 
1 1 1   25    9   48 o   21.180   1.2190   21.490   1.9160   20.870   1.5080 0.6205000 2.438000 
1 1 1   25    9   49 o   12.720   1.8760   14.660   2.2150   10.770   3.0290 3.887000 3.753000 
1 1 1   25    9   50 o   18.040   1.1900   17.990   1.7390   18.090   1.6240 -0.9666000E-01 2.379000 
1 1 1   25    9   51 o   28.260   1.0210   30.930   1.6450   25.580   1.2110 5.355000 2.043000 
1 1 1   25    9   52 o   11.100   1.7990   8.4650   2.8530   13.740   2.1910 -5.278000 3.597000 
1 1 1   25    9   53 o   20.170   1.0290   21.120   1.5240   19.210   1.3820 1.914000 2.057000 
1 1 1   25    9   54 o   4.9840   1.6570   5.9270   2.6800   4.0400   1.9510 1.887000 3.315000 
1 1 1   25    9   55 o   7.3720   1.7890   10.100   2.8610   4.6400   2.1480 5.465000 3.577000 
1 1 1   25    9   56 o   5.1970   1.6540   4.8210   2.2450   5.5740   2.4290 -0.7527000 3.307000 
1 1 1   25    9   57 o   8.4500   1.6320   11.600   2.2820   5.3000   2.3350 6.299000 3.265000 
1 1 1   25    9   58 o   7.7190   1.5410   11.070   2.3090   4.3700   2.0430 6.697000 3.083000 
1 1 1   25   10    0 o  101.700   0.7663  101.700   0.7663  101.700   0.7663 0.000000 0.000000 
1 1 1   25   10    1 o   57.020   0.5295   56.400   0.7533   57.630   0.7444 -1.223000 1.059000 
1 1 1   25   10    2 o   60.310   0.5033   59.990   0.7217   60.620   0.7017 -0.6263000 1.007000 
1 1 1   25   10    3 o   85.200   0.5478   85.940   0.8273   84.460   0.7183 1.484000 1.096000 
1 1 1   25   10    4 o   84.720   0.5466   85.940   0.7233   83.490   0.8198 2.448000 1.093000 
1 1 1   25   10    5 o   76.910   0.4988   77.040   0.6996   76.770   0.7113 0.2716000 0.9977000 
1 1 1   25   10    6 o  117.400   0.5908  116.900   0.8328  118.000   0.8383 -1.143000 1.182000 
1 1 1   25   10    7 o   84.520   0.5081   84.580   0.7248   84.470   0.7123 0.1138000 1.016000 
1 1 1   25   10    8 o   30.080   0.7932   30.090   1.1160   30.070   1.1270 0.1487000E-01 1.586000 
1 1 1   25   10    9 o   62.500   0.6444   63.640   0.8056   61.360   1.0060 2.285000 1.289000 
1 1 1   25   10   10 o  165.500   0.7743  166.300   1.1010  164.700   1.0890 1.602000 1.549000 
1 1 1   25   10   11 o  181.400   0.8405  182.200   1.1950  180.700   1.1830 1.522000 1.681000 
1 1 1   25   10   12 o   8.6040   2.1270   9.1850   3.0230   8.0240   2.9940 1.161000 4.255000 
1 1 1   25   10   13 o   45.110   0.6702   45.150   0.9778   45.070   0.9168 0.7618000E-01 1.340000 
1 1 1   25   10   14 o   99.680   0.5310  100.200   0.7527   99.200   0.7492 0.9485000 1.062000 
1 1 1   25   10   15 o  147.900   0.7024  148.300   0.9941  147.600   0.9925 0.6568000 1.405000 
1 1 1   25   10   16 o   50.130   0.5226   50.430   0.7402   49.820   0.7381 0.6035000 1.045000 
1 1 1   25   10   17 f   82.790   0.4868   82.580   0.6804   82.990   0.6963 -0.4065000 0.9736000 
1 1 1   25   10   18 o   82.900   0.4839   83.230   0.6880   82.570   0.6807 0.6570000 0.9678000 
1 1 1   25   10   19 o   78.620   0.4534   77.870   0.6660   79.360   0.6153 -1.486000 0.9067000 
1 1 1   25   10   20 o   61.840   0.4388   62.820   0.6430   60.860   0.5973 1.958000 0.8776000 
1 1 1   25   10   21 o   30.500   0.6937   30.580   0.9771   30.420   0.9850 0.1545000 1.387000 
1 1 1   25   10   22 o   73.980   0.4684   73.150   0.6507   74.810   0.6740 -1.659000 0.9369000 
1 1 1   25   10   23 o   55.930   0.4780   54.780   0.6637   57.070   0.6880 -2.285000 0.9560000 
1 1 1   25   10   24 o   20.470   1.0090   18.590   1.4770   22.340   1.3760 -3.741000 2.019000 
1 1 1   25   10   25 o   62.150   0.4717   62.430   0.6518   61.870   0.6820 0.5541000 0.9434000 
1 1 1   25   10   26 o   80.620   0.5144   79.630   0.7642   81.600   0.6888 -1.969000 1.029000 
1 1 1   25   10   27 o   12.300   1.7010   11.710   2.4290   12.890   2.3830 -1.176000 3.403000 
1 1 1   25   10   28 o   40.160   0.5747   40.410   0.7847   39.910   0.8399 0.5039000 1.149000 
1 1 1   25   10   29 o   75.880   0.4797   76.130   0.6745   75.630   0.6824 0.4948000 0.9594000 
1 1 1   25   10   30 o   57.930   0.5409   57.970   0.8374   57.890   0.6849 0.7711000E-01 1.082000 
1 1 1   25   10   31 o   57.710   0.6620   58.410   1.0270   57.000   0.8361 1.408000 1.324000 
1 1 1   25   10   32 f   6.0910   1.9210   6.0030   2.7720   6.1790   2.6600 -0.1764000 3.842000 
1 1 1   25   10   33 o   39.110   0.6796   40.710   1.0240   37.500   0.8935 3.211000 1.359000 
1 1 1   25   10   34 o   21.730   1.2730   23.200   1.7380   20.250   1.8600 2.946000 2.545000 
1 1 1   25   10   35 o   21.320   1.2520   18.290   1.9950   24.350   1.5150 -6.068000 2.505000 
1 1 1   25   10   36 o   22.620   1.0550   24.570   1.3830   20.680   1.5920 3.889000 2.109000 
1 1 1   25   10   37 o   53.470   0.5564   53.800   0.8120   53.130   0.7608 0.6676000 1.113000 
1 1 1   25   10   38 o   39.280   0.7287   39.040   1.1430   39.510   0.9043 -0.4657000 1.457000 
1 1 1   25   10   39 o   29.960   0.8471   30.130   1.2610   29.790   1.1310 0.3425000 1.694000 
1 1 1   25   10   40 o   40.360   0.6637   39.870   1.0180   40.850   0.8520 -0.9804000 1.327000 
1 1 1   25   10   41 o   43.160   0.7084   44.730   0.9555   41.590   1.0460 3.134000 1.417000 
1 1 1   25   10   42 o   36.950   0.7332   35.950   1.1200   37.960   0.9459 -2.007000 1.466000 
1 1 1   25   10   43 o   6.8240   2.0190   8.2700   3.1730   5.3790   2.4960 2.891000 4.037000 
1 1 1   25   10   44 o   37.760   0.7557   37.040   1.2120   38.480   0.9032 -1.436000 1.511000 
1 1 1   25   10   45 f   37.400   0.7517   36.910   1.1670   37.890   0.9474 -0.9799000 1.503000 
1 1 1   25   10   46 o   15.020   1.8680   11.650   3.3170   18.380   1.7180 -6.733000 3.736000 
1 1 1   25   10   47 o   46.240   0.6342   46.550   0.9898   45.930   0.7932 0.6222000 1.268000 
1 1 1   25   10   48 o   30.940   0.7624   30.130   1.1060   31.760   1.0500 -1.633000 1.525000 
1 1 1   25   10   49 o   9.2710   1.9020   12.000   2.6050   6.5440   2.7730 5.455000 3.805000 
1 1 1   25   10   50 o   22.620   0.9860   23.640   1.3530   21.590   1.4350 2.055000 1.972000 
1 1 1   25   10   51 o   19.990   1.9390   19.990   1.9390  ?   ?       ?      ? 
1 1 1   25   10   52 o   7.9590   1.9570   9.3690   2.8450   6.5500   2.6860 2.819000 3.913000 
1 1 1   25   10   53 o   13.090   1.6220   12.990   2.5510   13.180   2.0040 -0.1872000 3.244000 
1 1 1   25   10   54 o   11.940   1.9220   13.300   2.7880   10.580   2.6460 2.716000 3.844000 
1 1 1   25   10   55 o   7.5970   1.8020   10.420   2.8670   4.7790   2.1840 5.637000 3.604000 
1 1 1   25   10   56 o   12.500   1.4670   12.090   2.2930   12.910   1.8290 -0.8207000 2.933000 
1 1 1   25   10   57 o   16.800   1.0320   17.780   1.4670   15.820   1.4510 1.966000 2.064000 
1 1 1   25   10   58 o   20.420   3.0590   20.420   3.0590  ?   ?       ?      ? 
1 1 1   25   11    0 o  223.000   1.4390  223.000   1.4390  223.000   1.4390 0.000000 0.000000 
1 1 1   25   11    1 o  165.900   0.7794  166.100   1.1040  165.700   1.1010 0.3851000 1.559000 
1 1 1   25   11    2 o  114.700   0.5846  114.200   0.8271  115.100   0.8265 -0.9179000 1.169000 
1 1 1   25   11    3 o  138.700   0.6708  138.400   0.9462  139.000   0.9511 -0.5641000 1.342000 
1 1 1   25   11    4 o  207.200   0.9498  207.200   1.3440  207.100   1.3430 0.1717000 1.900000 
1 1 1   25   11    5 o  130.500   0.6387  130.500   0.9025  130.400   0.9040 0.3978000E-01 1.277000 
1 1 1   25   11    6 o  172.900   0.8064  173.400   1.1440  172.500   1.1370 0.8656000 1.613000 
1 1 1   25   11    7 o  157.100   0.7424  157.800   1.0560  156.500   1.0440 1.324000 1.485000 
1 1 1   25   11    8 o   75.440   0.5676   76.190   0.8037   74.700   0.8016 1.485000 1.135000 
1 1 1   25   11    9 o   41.210   0.6281   41.340   0.8837   41.070   0.8927 0.2716000 1.256000 
1 1 1   25   11   10 o   95.480   0.5291   95.700   0.7508   95.260   0.7458 0.4479000 1.058000 
1 1 1   25   11   11 f  106.800   0.5593  107.700   0.7994  105.900   0.7824 1.796000 1.119000 
1 1 1   25   11   12 o   48.310   0.6227   47.280   0.9004   49.350   0.8603 -2.073000 1.245000 
1 1 1   25   11   13 o   51.940   0.5245   52.290   0.7411   51.590   0.7424 0.6991000 1.049000 
1 1 1   25   11   14 o   41.330   0.5701   41.660   0.8475   41.010   0.7629 0.6524000 1.140000 
1 1 1   25   11   15 o   71.350   0.4572   71.250   0.6743   71.440   0.6176 -0.1820000 0.9143000 
1 1 1   25   11   16 o   61.280   0.6027   63.350   0.9780   59.210   0.7046 4.140000 1.205000 
1 1 1   25   11   17 o   86.320   0.4951   86.940   0.6938   85.690   0.7065 1.248000 0.9902000 
1 1 1   25   11   18 o   67.560   0.4698   68.740   0.6547   66.380   0.6739 2.354000 0.9395000 
1 1 1   25   11   19 o   45.950   0.5354   44.970   0.7574   46.940   0.7569 -1.963000 1.071000 
1 1 1   25   11   20 o   37.110   0.6050   37.850   0.8370   36.370   0.8738 1.479000 1.210000 
1 1 1   25   11   21 o   58.830   0.4708   58.530   0.6556   59.140   0.6759 -0.6121000 0.9416000 
1 1 1   25   11   22 o   44.320   0.5348   43.720   0.7504   44.910   0.7621 -1.189000 1.070000 
1 1 1   25   11   23 o   62.990   0.4682   61.590   0.6520   64.390   0.6720 -2.807000 0.9364000 
1 1 1   25   11   24 o   21.950   0.9688   23.110   1.2280   20.800   1.4990 2.308000 1.938000 
1 1 1   25   11   25 o   45.810   0.6003   46.490   0.9113   45.130   0.7816 1.365000 1.201000 
1 1 1   25   11   26 o   66.320   0.5247   67.540   0.8041   65.100   0.6742 2.439000 1.049000 
1 1 1   25   11   27 f   40.200   0.6429   41.040   0.9770   39.360   0.8361 1.683000 1.286000 
1 1 1   25   11   28 o   56.430   0.5357   56.790   0.8243   56.070   0.6844 0.7122000 1.071000 
1 1 1   25   11   29 o   90.830   0.5103   90.100   0.7267   91.560   0.7165 -1.457000 1.021000 
1 1 1   25   11   30 o   46.590   0.5620   45.930   0.8054   47.250   0.7841 -1.316000 1.124000 
1 1 1   25   11   31 o   44.850   0.5789   44.880   0.8508   44.830   0.7854 0.5089000E-01 1.158000 
1 1 1   25   11   32 o   34.840   0.7799   34.470   1.2240   35.210   0.9668 -0.7331000 1.560000 
1 1 1   25   11   33 f   75.730   0.5414   75.920   0.8272   75.540   0.6988 0.3766000 1.083000 
1 1 1   25   11   34 o   16.730   1.4790   16.550   2.2100   16.910   1.9650 -0.3672000 2.957000 
1 1 1   25   11   35 o   54.990   0.5412   55.220   0.7894   54.760   0.7407 0.4553000 1.082000 
1 1 1   25   11   36 o   26.730   0.9311   26.040   1.4140   27.430   1.2120 -1.394000 1.862000 
1 1 1   25   11   37 o   84.710   0.5637   85.310   0.8712   84.120   0.7156 1.196000 1.127000 
1 1 1   25   11   38 o   21.180   1.2160   20.790   1.8430   21.560   1.5860 -0.7687000 2.432000 
1 1 1   25   11   39 o   22.710   1.1310   24.290   1.5700   21.140   1.6290 3.146000 2.263000 
1 1 1   25   11   40 o   5.4230   1.7940   5.1700   2.4760   5.6750   2.5960 -0.5050000 3.588000 
1 1 1   25   11   41 o   48.560   0.6081   47.520   0.8952   49.610   0.8232 -2.092000 1.216000 
1 1 1   25   11   42 o   16.620   1.5010   17.580   2.0750   15.660   2.1700 1.916000 3.002000 
1 1 1   25   11   43 o   19.630   1.3920   18.510   2.2730   20.740   1.6070 -2.234000 2.784000 
1 1 1   25   11   44 o   9.1160   2.2830   9.9020   3.4360   8.3290   3.0070 1.573000 4.566000 
1 1 1   25   11   45 o   17.760   1.7310   17.220   2.9630   18.290   1.7910 -1.078000 3.462000 
1 1 1   25   11   46 o   7.1020   2.0030   7.8390   2.9580   6.3650   2.7030 1.473000 4.007000 
1 1 1   25   11   47 o   37.590   0.6465   36.950   0.9453   38.230   0.8823 -1.282000 1.293000 
1 1 1   25   11   48 o   23.670   0.9793   23.260   1.4050   24.070   1.3650 -0.8062000 1.959000 
1 1 1   25   11   49 o   4.6600   1.5930   4.5230   2.1850   4.7960   2.3190 -0.2732000 3.186000 
1 1 1   25   11   50 o   4.3810   1.5300   5.0640   2.4370   3.6980   1.8510 1.366000 3.060000 
1 1 1   25   11   51 o   7.8730   2.2220   9.7800   3.5610   5.9660   2.6580 3.814000 4.444000 
1 1 1   25   11   52 o   12.700   1.6740   14.020   2.2230   11.380   2.5040 2.642000 3.348000 
1 1 1   25   11   53 o   8.5140   1.9760   9.9980   2.9030   7.0310   2.6800 2.967000 3.951000 
1 1 1   25   11   54 o   14.030   1.5310   18.990   1.6240   9.0640   2.5960 9.930000 3.062000 
1 1 1   25   11   55 f   6.1930   1.8060   7.5290   2.8840   4.8570   2.1750 2.672000 3.612000 
1 1 1   25   11   56 o   8.7550   1.8370   7.9400   2.7300   9.5700   2.4590 -1.631000 3.674000 
1 1 1   25   11   57 o   8.0440   1.8410   8.7290   2.6700   7.3590   2.5350 1.370000 3.682000 
1 1 1   25   12    0 o  169.600   1.1210  169.600   1.1210  169.600   1.1210 0.000000 0.000000 
1 1 1   25   12    1 o   40.840   0.8811   43.080   1.0460   38.590   1.4180 4.486000 1.762000 
1 1 1   25   12    2 o  103.200   0.5513  103.100   0.7813  103.200   0.7779 -0.7566000E-01 1.103000 
1 1 1   25   12    3 o   15.050   1.8510   13.120   3.0770   16.980   2.0600 -3.858000 3.703000 
1 1 1   25   12    4 o  145.300   0.6957  145.500   0.9850  145.200   0.9828 0.3596000 1.391000 
1 1 1   25   12    5 o   37.390   0.7440   37.850   0.9354   36.930   1.1570 0.9211000 1.488000 
1 1 1   25   12    6 o  182.100   0.8444  182.300   1.1950  182.000   1.1930 0.2867000 1.689000 
1 1 1   25   12    7 o   24.320   0.9990   23.680   1.4810   24.970   1.3410 -1.295000 1.998000 
1 1 1   25   12    8 o   96.310   0.5074   97.130   0.7620   95.490   0.6703 1.634000 1.015000 
1 1 1   25   12    9 o  182.100   0.8457  183.400   1.2020  180.800   1.1900 2.628000 1.691000 
1 1 1   25   12   10 o   72.850   0.5832   72.670   0.8385   73.030   0.8108 -0.3588000 1.166000 
1 1 1   25   12   11 o  129.200   0.6384  131.000   0.9101  127.500   0.8957 3.415000 1.277000 
1 1 1   25   12   12 o  116.200   0.5897  115.700   0.8287  116.600   0.8392 -0.8911000 1.179000 
1 1 1   25   12   13 o  151.500   0.7179  150.700   1.0100  152.300   1.0210 -1.631000 1.436000 
1 1 1   25   12   14 o   99.960   0.5361   99.460   0.7513  100.500   0.7649 -0.9936000 1.072000 
1 1 1   25   12   15 o   34.240   0.7019   35.330   0.9423   33.150   1.0410 2.174000 1.404000 
1 1 1   25   12   16 o   50.620   0.5228   50.350   0.7367   50.890   0.7419 -0.5388000 1.046000 
1 1 1   25   12   17 o   49.660   0.5222   50.600   0.7090   48.720   0.7668 1.876000 1.044000 
1 1 1   25   12   18 o   94.030   0.5587   94.200   0.8498   93.860   0.7255 0.3484000 1.117000 
1 1 1   25   12   19 o   67.480   0.5165   67.160   0.7814   67.790   0.6758 -0.6284000 1.033000 
1 1 1   25   12   20 o   25.320   0.9466   25.670   1.4740   24.970   1.1870 0.7034000 1.893000 
1 1 1   25   12   21 o   66.460   0.6160   65.810   0.9536   67.110   0.7801 -1.298000 1.232000 
1 1 1   25   12   22 o   67.210   0.5147   66.810   0.7784   67.620   0.6737 -0.8159000 1.029000 
1 1 1   25   12   23 o   30.590   0.7467   29.380   1.1190   31.790   0.9890 -2.401000 1.493000 
1 1 1   25   12   24 o   23.280   1.0740   22.180   1.7290   24.380   1.2760 -2.199000 2.149000 
1 1 1   25   12   25 o   64.640   0.6030   63.390   1.0020   65.880   0.6709 -2.488000 1.206000 
1 1 1   25   12   26 f   61.050   0.4955   61.330   0.7233   60.760   0.6775 0.5671000 0.9911000 
1 1 1   25   12   27 o   16.940   1.4170   14.680   2.3670   19.200   1.5570 -4.514000 2.833000 
1 1 1   25   12   28 f   71.290   0.4890   71.720   0.7095   70.850   0.6730 0.8646000 0.9779000 
1 1 1   25   12   29 o  104.800   0.5514  104.700   0.7835  105.000   0.7762 -0.2736000 1.103000 
1 1 1   25   12   30 f   41.760   0.6515   42.130   0.9910   41.390   0.8460 0.7456000 1.303000 
1 1 1   25   12   31 o   6.3200   1.9300   7.2840   2.9730   5.3560   2.4630 1.928000 3.861000 
1 1 1   25   12   32 o   56.080   0.5252   57.340   0.7578   54.830   0.7273 2.510000 1.050000 
1 1 1   25   12   33 o   39.000   0.8737   42.310   1.0560   35.680   1.3920 6.629000 1.747000 
1 1 1   25   12   34 o   16.950   1.6670   15.140   2.8210   18.750   1.7770 -3.606000 3.334000 
1 1 1   25   12   35 o   55.910   0.5421   56.020   0.7903   55.810   0.7422 0.2089000 1.084000 
1 1 1   25   12   36 f   31.760   0.7863   32.010   1.1460   31.520   1.0770 0.4880000 1.573000 
1 1 1   25   12   37 o   33.010   0.7718   33.160   1.1390   32.860   1.0410 0.3030000 1.544000 
1 1 1   25   12   38 o   52.110   0.5765   52.310   0.8458   51.910   0.7837 0.4015000 1.153000 
1 1 1   25   12   39 o   27.960   0.9321   27.720   1.3870   28.200   1.2460 -0.4873000 1.864000 
1 1 1   25   12   40 o   10.830   2.1800   12.110   3.1420   9.5460   3.0220 2.560000 4.360000 
1 1 1   25   12   41 o   28.250   0.9824   27.700   1.5740   28.800   1.1760 -1.100000 1.965000 
1 1 1   25   12   42 f   33.850   0.8385   32.910   1.3290   34.780   1.0230 -1.868000 1.677000 
1 1 1   25   12   43 o   25.090   1.0710   24.130   1.7290   26.060   1.2650 -1.925000 2.142000 
1 1 1   25   12   44 o   22.500   1.1980   21.390   1.7880   23.620   1.5940 -2.227000 2.395000 
1 1 1   25   12   45 o   13.230   2.0860   11.640   3.2710   14.830   2.5900 -3.193000 4.172000 
1 1 1   25   12   46 f   27.770   0.8412   26.260   1.2370   29.270   1.1400 -3.010000 1.682000 
1 1 1   25   12   47 o   29.730   0.7810   29.170   1.1240   30.280   1.0840 -1.109000 1.562000 
1 1 1   25   12   48 o   33.930   0.9838   44.280   1.1910   23.590   1.5660 20.69000 1.968000 
1 1 1   25   12   49 o   15.950   1.4790   15.760   2.0100   16.140   2.1710 -0.3755000 2.959000 
1 1 1   25   12   50 o   17.130   1.7200   15.810   2.7330   18.450   2.0890 -2.635000 3.440000 
1 1 1   25   12   51 o   9.9540   2.0740   8.5210   3.2500   11.390   2.5780 -2.865000 4.148000 
1 1 1   25   12   52 o   22.950   0.9448   22.280   1.4450   23.620   1.2180 -1.338000 1.890000 
1 1 1   25   12   53 o   7.0060   1.8660   9.0740   2.9790   4.9390   2.2490 4.135000 3.733000 
1 1 1   25   12   54 o   10.800   1.8220   11.330   2.4610   10.270   2.6870 1.062000 3.643000 
1 1 1   25   12   55 o   11.100   1.7170   12.420   2.4890   9.7680   2.3660 2.655000 3.434000 
1 1 1   25   12   56 o   13.540   1.4460   15.830   1.7030   11.250   2.3380 4.581000 2.893000 
1 1 1   25   12   57 o   10.840   1.6990   9.7260   2.6350   11.950   2.1440 -2.223000 3.397000 
1 1 1   25   13    1 o   83.080   0.7402   81.880   1.0580   84.290   1.0360 -2.410000 1.480000 
1 1 1   25   13    2 o   93.830   0.5842   93.700   0.7614   93.970   0.8862 -0.2723000 1.168000 
1 1 1   25   13    3 o  211.200   0.9690  210.600   1.3670  211.800   1.3740 -1.176000 1.938000 
1 1 1   25   13    4 o  103.300   0.5629  103.200   0.7979  103.500   0.7943 -0.2796000 1.126000 
1 1 1   25   13    5 o  109.400   0.5781  109.300   0.8147  109.600   0.8205 -0.3266000 1.156000 
1 1 1   25   13    6 o   84.170   0.5300   84.280   0.7408   84.050   0.7583 0.2363000 1.060000 
1 1 1   25   13    7 o   55.090   0.6241   54.420   0.9351   55.760   0.8268 -1.344000 1.248000 
1 1 1   25   13    8 o  130.300   0.6458  130.300   0.9152  130.200   0.9115 0.1308000 1.292000 
1 1 1   25   13    9 f   83.120   0.5925   83.150   0.8446   83.080   0.8311 0.7653000E-01 1.185000 
1 1 1   25   13   10 o   46.600   0.6051   47.150   0.8271   46.060   0.8836 1.086000 1.210000 
1 1 1   25   13   11 o   56.290   0.5325   55.480   0.7492   57.090   0.7568 -1.609000 1.065000 
1 1 1   25   13   12 o   54.140   0.5445   53.480   0.7691   54.790   0.7710 -1.302000 1.089000 
1 1 1   25   13   13 o   97.210   0.5344   98.380   0.7665   96.040   0.7449 2.331000 1.069000 
1 1 1   25   13   14 o  119.700   0.6022  120.200   0.8544  119.300   0.8488 0.8853000 1.204000 
1 1 1   25   13   15 o  105.400   0.6008  106.300   0.7942  104.500   0.9016 1.757000 1.202000 
1 1 1   25   13   16 o   74.970   0.4971   74.780   0.7148   75.150   0.6910 -0.3727000 0.9941000 
1 1 1   25   13   17 o   22.500   1.0530   22.090   1.5620   22.910   1.4120 -0.8256000 2.106000 
1 1 1   25   13   18 o   78.590   0.4965   79.250   0.7227   77.920   0.6811 1.329000 0.9930000 
1 1 1   25   13   19 o   66.810   0.4818   67.070   0.6879   66.560   0.6748 0.5061000 0.9637000 
1 1 1   25   13   20 o   10.250   2.1570   12.020   3.1740   8.4920   2.9230 3.526000 4.315000 
1 1 1   25   13   21 o  104.500   0.5438  105.800   0.7829  103.300   0.7551 2.479000 1.088000 
1 1 1   25   13   22 o   74.690   0.4848   74.730   0.6975   74.650   0.6735 0.8167000E-01 0.9696000 
1 1 1   25   13   23 o   20.820   1.1300   18.330   1.8240   23.310   1.3330 -4.988000 2.259000 
1 1 1   25   13   24 o   16.300   1.6700   18.120   2.1510   14.490   2.5540 3.639000 3.339000 
1 1 1   25   13   25 o   35.710   0.7802   36.910   1.1020   34.510   1.1040 2.399000 1.560000 
1 1 1   25   13   26 o   87.900   0.5046   88.590   0.7262   87.200   0.7007 1.390000 1.009000 
1 1 1   25   13   27 o   21.940   1.0260   20.960   1.5770   22.920   1.3120 -1.955000 2.051000 
1 1 1   25   13   28 o   69.120   0.4858   69.070   0.7016   69.170   0.6721 -0.1001000 0.9716000 
1 1 1   25   13   29 o   85.250   0.5079   84.760   0.7254   85.740   0.7110 -0.9814000 1.016000 
1 1 1   25   13   30 o   17.010   1.4370   16.750   2.1510   17.270   1.9070 -0.5117000 2.875000 
1 1 1   25   13   31 o   55.490   0.5191   55.420   0.7488   55.560   0.7192 -0.1373000 1.038000 
1 1 1   25   13   32 o   45.060   0.5918   45.060   0.8517   45.060   0.8220 -0.3914000E-02 1.184000 
1 1 1   25   13   33 o   41.720   0.7063   41.490   1.1080   41.960   0.8758 -0.4681000 1.413000 
1 1 1   25   13   34 o   53.220   0.5915   51.730   0.8324   54.710   0.8405 -2.976000 1.183000 
1 1 1   25   13   35 o   28.910   0.8928   29.660   1.2640   28.160   1.2620 1.495000 1.786000 
1 1 1   25   13   36 o   29.470   0.8807   27.490   1.3650   31.450   1.1130 -3.964000 1.761000 
1 1 1   25   13   37 o   54.220   0.5563   53.070   0.8251   55.360   0.7462 -2.291000 1.113000 
1 1 1   25   13   38 o   25.790   1.0040   25.980   1.4730   25.610   1.3640 0.3765000 2.007000 
1 1 1   25   13   39 o   15.460   1.8410   14.970   2.9350   15.950   2.2230 -0.9807000 3.682000 
1 1 1   25   13   40 o   28.060   1.0500   27.180   1.5720   28.950   1.3920 -1.770000 2.100000 
1 1 1   25   13   41 o   20.860   1.3500   21.950   2.0290   19.780   1.7820 2.163000 2.701000 
1 1 1   25   13   42 f   7.6390   2.1160   8.1170   3.0710   7.1600   2.9120 0.9566000 4.232000 
1 1 1   25   13   43 o   25.070   0.9713   25.700   1.3700   24.450   1.3770 1.241000 1.943000 
1 1 1   25   13   44 o   25.430   0.9525   25.620   1.3740   25.240   1.3200 0.3797000 1.905000 
1 1 1   25   13   45 o   26.010   0.9200   25.210   1.3320   26.810   1.2700 -1.599000 1.840000 
1 1 1   25   13   46 o   31.710   0.7512   30.930   1.0860   32.490   1.0390 -1.556000 1.502000 
1 1 1   25   13   47 o   21.150   1.0720   21.120   1.5280   21.190   1.5030 -0.7784000E-01 2.143000 
1 1 1   25   13   48 o   12.300   1.8890   12.640   2.5080   11.960   2.8250 0.6727000 3.778000 
1 1 1   25   13   49 o   6.7480   1.8790   5.0420   2.3780   8.4540   2.9100 -3.412000 3.758000 
1 1 1   25   13   50 o   8.0680   2.1580   8.0170   3.2080   8.1190   2.8870 -0.1023000 4.316000 
1 1 1   25   13   51 o   12.130   1.7090   14.400   2.2410   9.8560   2.5820 4.542000 3.418000 
1 1 1   25   13   52 o   17.660   1.2010   17.090   1.8300   18.230   1.5570 -1.137000 2.403000 
1 1 1   25   13   53 o   18.360   1.2260   16.430   2.0650   20.290   1.3220 -3.865000 2.452000 
1 1 1   25   13   54 o   18.810   1.1570   18.580   1.5640   19.050   1.7040 -0.4702000 2.313000 
1 1 1   25   13   55 o   9.1990   1.9730   10.330   2.7940   8.0660   2.7850 2.266000 3.945000 
1 1 1   25   13   56 o   15.980   1.2010   16.000   1.7000   15.970   1.6980 0.3543000E-01 2.403000 
1 1 1   25   13   57 o   8.3340   1.9330   8.4770   2.7550   8.1920   2.7120 0.2845000 3.866000 
1 1 1   25   14    0 o  124.400   0.8870  124.400   0.8870  124.400   0.8870 0.000000 0.000000 
1 1 1   25   14    1 o   79.060   0.5331   78.000   0.7525   80.120   0.7553 -2.127000 1.066000 
1 1 1   25   14    2 o   91.860   0.5424   91.470   0.7754   92.250   0.7586 -0.7802000 1.085000 
1 1 1   25   14    3 o  226.600   1.0350  226.100   1.4610  227.100   1.4680 -1.051000 2.071000 
1 1 1   25   14    4 o  127.600   0.6383  127.000   0.8975  128.200   0.9079 -1.194000 1.277000 
1 1 1   25   14    5 o  166.200   0.7846  165.200   1.1010  167.200   1.1180 -2.000000 1.569000 
1 1 1   25   14    6 o   95.230   0.7188   98.970   1.1370   91.490   0.8792 7.477000 1.438000 
1 1 1   25   14    7 o   87.340   0.6744   86.380   1.0490   88.300   0.8482 -1.919000 1.349000 
1 1 1   25   14    8 o  116.400   0.6459  116.800   0.9736  116.000   0.8492 0.7589000 1.292000 
1 1 1   25   14    9 o   55.320   0.5640   54.500   0.8116   56.140   0.7835 -1.637000 1.128000 
1 1 1   25   14   10 f   85.170   0.5234   84.900   0.7443   85.430   0.7361 -0.5320000 1.047000 
1 1 1   25   14   11 o   54.970   0.5525   54.660   0.7967   55.290   0.7657 -0.6261000 1.105000 
1 1 1   25   14   12 o   99.640   0.5462   99.130   0.7699  100.200   0.7749 -1.025000 1.092000 
1 1 1   25   14   13 f   76.080   0.5121   75.980   0.7280   76.180   0.7204 -0.1960000 1.024000 
1 1 1   25   14   14 o   60.400   0.5064   59.450   0.7264   61.360   0.7058 -1.917000 1.013000 
1 1 1   25   14   15 o   40.110   0.6587   40.420   0.9459   39.810   0.9169 0.6034000 1.317000 
1 1 1   25   14   16 o   67.910   0.4997   67.190   0.7149   68.630   0.6983 -1.438000 0.9994000 
1 1 1   25   14   17 o   46.680   0.5571   46.590   0.8142   46.770   0.7606 -0.1773000 1.114000 
1 1 1   25   14   18 o   47.960   0.5579   47.730   0.8063   48.200   0.7712 -0.4623000 1.116000 
1 1 1   25   14   19 o   80.420   0.5387   80.270   0.8334   80.570   0.6828 -0.3000000 1.077000 
1 1 1   25   14   20 o   20.800   1.0780   21.710   1.5260   19.890   1.5220 1.818000 2.155000 
1 1 1   25   14   21 o   46.130   0.5635   47.090   0.8016   45.170   0.7922 1.923000 1.127000 
1 1 1   25   14   22 o   56.200   0.5058   55.640   0.7300   56.760   0.7004 -1.119000 1.012000 
1 1 1   25   14   23 f   58.850   0.5091   59.030   0.7392   58.680   0.7002 0.3505000 1.018000 
1 1 1   25   14   24 o   40.870   0.6053   41.070   0.8907   40.680   0.8199 0.3931000 1.211000 
1 1 1   25   14   25 o   34.750   0.6801   34.650   1.0030   34.850   0.9193 -0.2057000 1.360000 
1 1 1   25   14   26 o   72.420   0.4907   72.730   0.7071   72.110   0.6807 0.6145000 0.9815000 
1 1 1   25   14   27 f   49.310   0.5511   49.350   0.8071   49.280   0.7506 0.6986000E-01 1.102000 
1 1 1   25   14   28 o   37.590   0.6599   38.340   0.9530   36.840   0.9130 1.495000 1.320000 
1 1 1   25   14   29 o   54.660   0.7445   60.230   1.0580   49.090   1.0480 11.13000 1.489000 
1 1 1   25   14   30 f   27.200   0.8700   27.200   1.2570   27.190   1.2030 0.8760000E-02 1.740000 
1 1 1   25   14   31 o   38.690   0.6903   38.160   0.9621   39.230   0.9902 -1.066000 1.381000 
1 1 1   25   14   32 o   10.140   2.2070   8.8220   3.3280   11.460   2.8980 -2.636000 4.414000 
1 1 1   25   14   33 o   85.700   0.5979   85.950   0.8602   85.460   0.8306 0.4859000 1.196000 
1 1 1   25   14   34 o   51.590   0.5689   51.880   0.8316   51.310   0.7766 0.5670000 1.138000 
1 1 1   25   14   35 o   51.190   0.5719   51.050   0.8379   51.340   0.7786 -0.2954000 1.144000 
1 1 1   25   14   36 o   38.320   0.7105   38.950   1.0230   37.690   0.9860 1.263000 1.421000 
1 1 1   25   14   37 o   29.230   0.9504   30.950   1.4140   27.500   1.2700 3.455000 1.901000 
1 1 1   25   14   38 o   30.400   0.9451   30.120   1.4570   30.670   1.2050 -0.5465000 1.890000 
1 1 1   25   14   39 o   27.170   1.0610   26.080   1.6830   28.260   1.2940 -2.184000 2.123000 
1 1 1   25   14   40 o   32.440   0.8078   33.020   1.1180   31.870   1.1660 1.154000 1.616000 
1 1 1   25   14   41 o   52.890   0.6156   53.170   0.8218   52.610   0.9168 0.5612000 1.231000 
1 1 1   25   14   42 o   24.010   1.0500   25.140   1.4750   22.870   1.4950 2.276000 2.100000 
1 1 1   25   14   43 o   47.130   0.5933   46.690   0.8500   47.560   0.8280 -0.8705000 1.187000 
1 1 1   25   14   44 o   13.440   1.9470   15.100   2.7010   11.770   2.8050 3.327000 3.894000 
1 1 1   25   14   45 o   29.030   0.8261   28.700   1.1930   29.360   1.1440 -0.6573000 1.652000 
1 1 1   25   14   46 o   18.090   1.2870   17.380   1.8360   18.800   1.8060 -1.421000 2.575000 
1 1 1   25   14   47 o   4.8780   1.6470   4.5580   2.2150   5.1980   2.4390 -0.6399000 3.295000 
1 1 1   25   14   48 o   22.810   1.0110   22.570   1.4370   23.060   1.4210 -0.4914000 2.021000 
1 1 1   25   14   49 o   4.4610   1.5310   4.6490   2.2730   4.2720   2.0500 0.3775000 3.061000 
1 1 1   25   14   50 o   30.330   1.1110   19.510   1.9430   41.140   1.0770 -21.63000 2.221000 
1 1 1   25   14   51 o   14.380   1.4270   14.140   2.1820   14.620   1.8400 -0.4811000 2.854000 
1 1 1   25   14   52 o   10.570   2.0150   12.240   2.6550   8.8900   3.0310 3.354000 4.030000 
1 1 1   25   14   53 o   10.110   2.0140   12.880   2.7840   7.3490   2.9120 5.527000 4.029000 
1 1 1   25   14   54 o   20.080   1.1380   21.240   1.5400   18.920   1.6750 2.313000 2.275000 
1 1 1   25   14   55 o   10.120   1.9390   9.3690   2.8670   10.860   2.6110 -1.494000 3.878000 
1 1 1   25   14   56 o   8.2940   1.9460   7.8280   2.7850   8.7590   2.7190 -0.9310000 3.893000 
1 1 1   25   15    0 o   77.250   0.8807   77.250   0.8807   77.250   0.8807 0.000000 0.000000 
1 1 1   25   15    1 o  199.000   0.9202  199.000   1.3020  198.900   1.3010 0.1141000 1.840000 
1 1 1   25   15    2 o   86.710   0.6636   88.410   1.0860   85.020   0.7636 3.399000 1.327000 
1 1 1   25   15    3 o  134.200   0.7176  134.500   1.0870  133.900   0.9375 0.6012000 1.435000 
1 1 1   25   15    4 o   75.680   0.5316   74.680   0.7335   76.690   0.7696 -2.003000 1.063000 
1 1 1   25   15    5 o   60.110   0.5482   59.710   0.7752   60.510   0.7753 -0.8023000 1.096000 
1 1 1   25   15    6 o   79.770   0.5323   80.230   0.7609   79.310   0.7447 0.9186000 1.065000 
1 1 1   25   15    7 o   90.600   0.5368   90.780   0.7625   90.410   0.7557 0.3645000 1.074000 
1 1 1   25   15    8 o   42.220   0.6464   42.870   0.9074   41.570   0.9208 1.298000 1.293000 
1 1 1   25   15    9 o  119.800   0.6066  120.500   0.8632  119.200   0.8525 1.296000 1.213000 
1 1 1   25   15   10 o  100.500   0.5492  100.700   0.7813  100.300   0.7721 0.3712000 1.098000 
1 1 1   25   15   11 o   31.440   0.8104   31.090   1.1730   31.800   1.1190 -0.7069000 1.621000 
1 1 1   25   15   12 o   90.130   0.5255   90.530   0.7489   89.740   0.7373 0.7933000 1.051000 
1 1 1   25   15   13 o   43.180   0.6321   44.070   0.8968   42.280   0.8911 1.782000 1.264000 
1 1 1   25   15   14 o   17.240   1.4320   16.830   2.1810   17.650   1.8560 -0.8292000 2.864000 
1 1 1   25   15   15 o   77.570   0.5074   78.070   0.7292   77.070   0.7058 1.004000 1.015000 
1 1 1   25   15   16 o   32.250   0.7700   31.900   1.1250   32.590   1.0520 -0.6838000 1.540000 
1 1 1   25   15   17 o   50.170   0.5495   50.540   0.8091   49.800   0.7438 0.7469000 1.099000 
1 1 1   25   15   18 f   25.850   0.9086   26.560   1.2610   25.140   1.3090 1.424000 1.817000 
1 1 1   25   15   19 o   94.050   0.5236   93.980   0.7543   94.120   0.7265 -0.1401000 1.047000 
1 1 1   25   15   20 o   70.300   0.4852   70.760   0.6976   69.830   0.6744 0.9302000 0.9703000 
1 1 1   25   15   21 o   19.000   1.3850   21.300   1.5380   16.710   2.3030 4.590000 2.769000 
1 1 1   25   15   22 f   23.230   1.0060   23.120   1.4580   23.340   1.3860 -0.2208000 2.012000 
1 1 1   25   15   23 o  114.700   0.7543  114.000   1.1720  115.500   0.9494 -1.417000 1.509000 
1 1 1   25   15   24 o   57.390   0.5035   58.180   0.7213   56.600   0.7027 1.580000 1.007000 
1 1 1   25   15   25 o   50.140   0.5302   50.170   0.7641   50.110   0.7352 0.5934000E-01 1.060000 
1 1 1   25   15   26 o   67.840   0.4906   68.150   0.7024   67.540   0.6850 0.6089000 0.9811000 
1 1 1   25   15   27 o   89.050   0.5113   89.150   0.7306   88.960   0.7156 0.1978000 1.023000 
1 1 1   25   15   28 o   49.050   0.5528   48.570   0.8058   49.540   0.7570 -0.9699000 1.106000 
1 1 1   25   15   29 o   42.780   0.6488   43.380   0.9890   42.180   0.8399 1.205000 1.298000 
1 1 1   25   15   30 o   35.040   0.6977   35.410   1.0050   34.670   0.9682 0.7421000 1.395000 
1 1 1   25   15   31 o   67.250   0.5156   66.730   0.7440   67.770   0.7141 -1.035000 1.031000 
1 1 1   25   15   32 o   12.970   2.1060   16.220   2.7210   9.7260   3.2150 6.493000 4.212000 
1 1 1   25   15   33 o   52.930   0.5481   53.720   0.7950   52.140   0.7547 1.583000 1.096000 
1 1 1   25   15   34 o   48.550   0.5931   48.270   0.8778   48.830   0.7977 -0.5589000 1.186000 
1 1 1   25   15   35 o   13.960   1.9580   13.450   3.1210   14.470   2.3660 -1.019000 3.917000 
1 1 1   25   15   36 o   19.310   1.4180   21.490   1.9960   17.140   2.0140 4.346000 2.835000 
1 1 1   25   15   37 o   30.160   0.9405   30.400   1.4430   29.920   1.2060 0.4812000 1.881000 
1 1 1   25   15   38 o   33.100   0.7894   32.330   1.1440   33.880   1.0880 -1.553000 1.579000 
1 1 1   25   15   39 f   17.800   1.4290   18.120   1.9980   17.470   2.0450 0.6496000 2.859000 
1 1 1   25   15   40 o   14.440   1.8070   16.550   2.2100   12.340   2.8590 4.202000 3.614000 
1 1 1   25   15   41 o   5.7360   1.8540   5.3980   2.5190   6.0730   2.7210 -0.6756000 3.708000 
1 1 1   25   15   42 o   17.750   1.3960   17.950   1.9590   17.540   1.9880 0.4040000 2.791000 
1 1 1   25   15   43 o   11.130   1.8860   15.010   2.3530   7.2520   2.9480 7.760000 3.772000 
1 1 1   25   15   44 o   5.3370   1.7450   4.1860   2.0790   6.4870   2.8030 -2.300000 3.490000 
1 1 1   25   15   45 o   18.530   1.2570   20.210   1.6300   16.840   1.9140 3.368000 2.514000 
1 1 1   25   15   46 f   8.9080   2.0880   7.3570   2.9470   10.460   2.9590 -3.102000 4.176000 
1 1 1   25   15   47 f   17.860   1.2180   19.780   1.6520   15.930   1.7910 3.850000 2.437000 
1 1 1   25   15   48 o   15.230   1.4260   13.400   2.3490   17.050   1.6180 -3.655000 2.852000 
1 1 1   25   15   49 o   5.6830   1.7390   7.6390   2.9450   3.7280   1.8500 3.911000 3.478000 
1 1 1   25   15   50 o   7.8230   1.9970   6.0610   2.7670   9.5860   2.8790 -3.525000 3.993000 
1 1 1   25   15   51 o   8.2310   1.9700   9.5940   2.8060   6.8690   2.7660 2.725000 3.941000 
1 1 1   25   15   52 o   5.7300   1.8610   6.1520   2.6930   5.3070   2.5700 0.8444000 3.723000 
1 1 1   25   15   53 o   6.7480   2.0620   5.3140   2.4850   8.1810   3.2910 -2.867000 4.124000 
1 1 1   25   15   54 o   15.490   1.4760   15.600   2.0830   15.390   2.0910 0.2186000 2.951000 
1 1 1   25   15   55 o   8.5520   1.9840   9.9750   2.8400   7.1300   2.7710 2.845000 3.968000 
1 1 1   25   15   56 f   10.820   1.8200   11.150   2.5810   10.500   2.5680 0.6520000 3.641000 
1 1 1   25   16    0 o  104.900   0.8096  104.900   0.8096  104.900   0.8096 0.000000 0.000000 
1 1 1   25   16    1 o   27.640   0.9866   27.560   1.3930   27.710   1.3980 -0.1531000 1.973000 
1 1 1   25   16    2 o   51.390   0.5999   51.410   0.8384   51.370   0.8583 0.3172000E-01 1.200000 
1 1 1   25   16    3 f  143.900   0.6996  144.200   0.9947  143.600   0.9841 0.5439000 1.399000 
1 1 1   25   16    4 o   81.230   0.5315   80.570   0.7336   81.890   0.7694 -1.318000 1.063000 
1 1 1   25   16    5 o   30.150   0.8769   29.380   1.2780   30.920   1.2010 -1.539000 1.754000 
1 1 1   25   16    6 o  118.200   0.6082  119.000   0.8677  117.400   0.8524 1.615000 1.216000 
1 1 1   25   16    7 o  111.000   0.6299  111.400   0.8284  110.600   0.9493 0.7524000 1.260000 
1 1 1   25   16    8 o   50.130   0.5756   49.550   0.8177   50.720   0.8103 -1.179000 1.151000 
1 1 1   25   16    9 o  115.300   0.5917  115.200   0.8372  115.300   0.8364 -0.1691000 1.183000 
1 1 1   25   16   10 o   40.870   0.6668   40.980   0.9393   40.750   0.9466 0.2247000 1.334000 
1 1 1   25   16   11 o  143.600   0.6926  143.100   0.9784  144.000   0.9806 -0.8991000 1.385000 
1 1 1   25   16   12 o   80.500   0.5150   79.660   0.7222   81.350   0.7344 -1.683000 1.030000 
1 1 1   25   16   13 o   39.940   0.6766   40.310   0.9620   39.560   0.9517 0.7515000 1.353000 
1 1 1   25   16   14 o   61.100   0.5104   61.140   0.7203   61.060   0.7233 0.8040000E-01 1.021000 
1 1 1   25   16   15 o   50.650   0.5783   52.180   0.8168   49.120   0.8188 3.063000 1.157000 
1 1 1   25   16   16 o   50.890   0.5447   50.580   0.7792   51.200   0.7613 -0.6143000 1.089000 
1 1 1   25   16   17 o   90.190   0.5179   90.340   0.7380   90.050   0.7268 0.2808000 1.036000 
1 1 1   25   16   18 o   46.300   0.5813   46.380   0.8315   46.220   0.8126 0.1587000 1.163000 
1 1 1   25   16   19 o  107.600   0.5627  108.600   0.8075  106.700   0.7837 1.853000 1.125000 
1 1 1   25   16   20 o   88.820   0.5114   90.140   0.7341   87.500   0.7123 2.640000 1.023000 
1 1 1   25   16   21 o   75.490   0.5363   75.830   0.7070   75.150   0.8067 0.6820000 1.073000 
1 1 1   25   16   22 o   42.120   0.8526   41.060   1.2430   43.170   1.1670 -2.102000 1.705000 
1 1 1   25   16   23 o   64.020   0.4945   63.590   0.7053   64.460   0.6934 -0.8718000 0.9891000 
1 1 1   25   16   24 o   54.670   0.5255   55.000   0.7542   54.350   0.7319 0.6505000 1.051000 
1 1 1   25   16   25 o   37.120   0.6570   37.690   0.9508   36.550   0.9069 1.141000 1.314000 
1 1 1   25   16   26 o   9.0590   2.1270   9.5810   3.0770   8.5380   2.9360 1.043000 4.253000 
1 1 1   25   16   27 o   35.590   0.6919   35.740   1.0300   35.440   0.9243 0.3021000 1.384000 
1 1 1   25   16   28 o   57.750   0.5638   57.240   0.8780   58.270   0.7076 -1.031000 1.128000 
1 1 1   25   16   29 o   44.350   0.5951   44.510   0.8562   44.180   0.8268 0.3341000 1.190000 
1 1 1   25   16   30 o   27.200   0.8976   27.080   1.3000   27.330   1.2380 -0.2445000 1.795000 
1 1 1   25   16   31 o   29.280   0.9268   28.570   1.4640   30.000   1.1370 -1.431000 1.854000 
1 1 1   25   16   32 o   45.890   0.6054   45.820   0.8791   45.970   0.8326 -0.1456000 1.211000 
1 1 1   25   16   33 o   29.020   0.9522   27.890   1.5100   30.160   1.1600 -2.271000 1.904000 
1 1 1   25   16   34 o   27.030   1.0290   27.490   1.5940   26.560   1.3010 0.9297000 2.058000 
1 1 1   25   16   35 o   56.460   0.5919   56.950   0.8984   55.980   0.7708 0.9746000 1.184000 
1 1 1   25   16   36 o   8.8380   2.0840   10.900   3.0300   6.7790   2.8620 4.118000 4.167000 
1 1 1   25   16   37 o   48.050   0.5864   48.170   0.8276   47.930   0.8310 0.2383000 1.173000 
1 1 1   25   16   38 o   36.800   0.7498   36.490   1.0590   37.120   1.0620 -0.6270000 1.500000 
1 1 1   25   16   39 o   26.050   1.0110   26.460   1.3810   25.630   1.4770 0.8295000 2.022000 
1 1 1   25   16   40 o   18.400   1.4640   17.730   1.9910   19.060   2.1460 -1.326000 2.928000 
1 1 1   25   16   41 o   11.440   2.1470   11.740   2.9970   11.140   3.0750 0.6042000 4.293000 
1 1 1   25   16   42 o   31.620   0.8333   30.070   1.2170   33.170   1.1390 -3.098000 1.667000 
1 1 1   25   16   43 o   22.760   1.0980   20.290   1.7010   25.230   1.3870 -4.942000 2.195000 
1 1 1   25   16   44 o   7.9210   2.0130   10.190   3.0810   5.6500   2.5920 4.542000 4.026000 
1 1 1   25   16   45 o   31.120   0.7472   31.530   1.1210   30.710   0.9884 0.8166000 1.494000 
1 1 1   25   16   46 o   7.6730   2.0670   8.2920   3.0420   7.0550   2.7980 1.237000 4.133000 
1 1 1   25   16   47 o   4.8930   1.6110   3.9280   1.9590   5.8580   2.5590 -1.930000 3.223000 
1 1 1   25   16   48 o   8.4410   1.8730   5.6510   2.5480   11.230   2.7460 -5.579000 3.746000 
1 1 1   25   16   49 o   13.100   2.0070   11.300   3.2200   14.900   2.3970 -3.606000 4.014000 
1 1 1   25   16   50 o   19.470   1.1430   19.220   1.6580   19.720   1.5740 -0.4908000 2.286000 
1 1 1   25   16   51 o   6.9460   1.9650   6.1420   2.6570   7.7490   2.8970 -1.607000 3.931000 
1 1 1   25   16   52 f   8.2570   2.2610   7.6240   3.0810   8.8900   3.3110 -1.266000 4.523000 
1 1 1   25   16   53 o   7.6940   2.1350   7.8570   3.0210   7.5310   3.0160 0.3267000 4.269000 
1 1 1   25   16   54 f   7.9510   1.9350   5.7570   2.5830   10.140   2.8810 -4.386000 3.869000 
1 1 1   25   16   55 o   7.0090   1.9690   6.9590   2.8080   7.0580   2.7600 -0.9872000E-01 3.938000 
1 1 1   25   16   56 o   12.440   1.6850   13.560   2.2340   11.320   2.5240 2.237000 3.370000 
1 1 1   25   17    0 o  132.700   0.9327  132.700   0.9327  132.700   0.9327 0.000000 0.000000 
1 1 1   25   17    1 o   45.780   0.6535   45.790   0.9236   45.770   0.9249 0.1927000E-01 1.307000 
1 1 1   25   17    2 o   88.650   0.5405   89.260   0.7729   88.040   0.7558 1.219000 1.081000 
1 1 1   25   17    3 o   53.440   0.6836   53.990   0.9880   52.900   0.9452 1.084000 1.367000 
1 1 1   25   17    4 f   80.750   0.5339   79.980   0.7429   81.510   0.7672 -1.531000 1.068000 
1 1 1   25   17    5 o   73.420   0.5205   73.480   0.7410   73.350   0.7311 0.1308000 1.041000 
1 1 1   25   17    6 o  109.400   0.5776  110.100   0.8227  108.600   0.8110 1.429000 1.155000 
1 1 1   25   17    7 o  121.200   0.6159  121.500   0.8730  120.900   0.8691 0.5948000 1.232000 
1 1 1   25   17    8 o   62.060   0.5333   61.270   0.7674   62.850   0.7408 -1.580000 1.067000 
1 1 1   25   17    9 o   39.720   0.6713   40.090   0.9578   39.340   0.9409 0.7499000 1.343000 
1 1 1   25   17   10 o  109.000   0.5757  109.000   0.8092  109.000   0.8191 -0.3256000E-01 1.151000 
1 1 1   25   17   11 o   94.530   0.5380   95.030   0.7605   94.030   0.7610 1.001000 1.076000 
1 1 1   25   17   12 o   7.1160   2.0920   7.9230   3.1050   6.3090   2.8050 1.614000 4.185000 
1 1 1   25   17   13 o   32.520   0.8137   33.050   1.1480   32.000   1.1530 1.048000 1.627000 
1 1 1   25   17   14 o   56.070   0.5358   56.230   0.7747   55.900   0.7403 0.3315000 1.072000 
1 1 1   25   17   15 o   35.640   0.7131   36.020   0.9990   35.260   1.0180 0.7613000 1.426000 
1 1 1   25   17   16 f   10.060   2.0960   11.390   2.9160   8.7240   3.0110 2.667000 4.192000 
1 1 1   25   17   17 o  101.800   0.5482  102.200   0.7831  101.300   0.7674 0.8790000 1.096000 
1 1 1   25   17   18 o   51.860   0.5521   52.710   0.7946   51.020   0.7667 1.690000 1.104000 
1 1 1   25   17   19 o   88.440   0.5165   88.330   0.7338   88.550   0.7270 -0.2289000 1.033000 
1 1 1   25   17   20 o   23.590   1.1930   22.290   1.8740   24.890   1.4770 -2.599000 2.386000 
1 1 1   25   17   21 o   50.430   0.6003   52.600   0.7795   48.250   0.9130 4.351000 1.201000 
1 1 1   25   17   22 o   9.2500   2.1330   9.4550   3.0550   9.0450   2.9770 0.4098000 4.265000 
1 1 1   25   17   23 o   57.130   0.5105   56.680   0.7392   57.590   0.7043 -0.9058000 1.021000 
1 1 1   25   17   24 o   49.240   0.5405   49.270   0.7798   49.220   0.7486 0.5322000E-01 1.081000 
1 1 1   25   17   25 o   54.590   0.5266   54.850   0.7628   54.330   0.7261 0.5206000 1.053000 
1 1 1   25   17   26 o   48.080   0.5670   47.910   0.8048   48.250   0.7990 -0.3384000 1.134000 
1 1 1   25   17   27 f   25.700   1.0350   26.500   1.3140   24.890   1.5990 1.610000 2.069000 
1 1 1   25   17   28 o   22.910   1.0580   21.560   1.5830   24.260   1.4040 -2.695000 2.116000 
1 1 1   25   17   29 o   21.350   1.1130   19.980   1.6930   22.730   1.4460 -2.747000 2.227000 
1 1 1   25   17   30 o   53.850   0.6162   54.070   0.8752   53.630   0.8677 0.4438000 1.232000 
1 1 1   25   17   31 o   50.760   0.7145   51.440   1.1270   50.070   0.8790 1.372000 1.429000 
1 1 1   25   17   32 o   31.850   0.8496   31.990   1.2860   31.700   1.1110 0.2944000 1.699000 
1 1 1   25   17   33 o   53.780   0.6069   53.700   0.9191   53.860   0.7929 -0.1537000 1.214000 
1 1 1   25   17   34 o   19.160   1.2300   19.110   1.7430   19.210   1.7360 -0.9568000E-01 2.460000 
1 1 1   25   17   35 o   25.490   0.9897   26.410   1.3440   24.570   1.4530 1.843000 1.979000 
1 1 1   25   17   36 o   32.560   0.7842   34.030   1.0780   31.090   1.1390 2.942000 1.568000 
1 1 1   25   17   37 o   27.350   0.9666   28.220   1.3180   26.490   1.4140 1.729000 1.933000 
1 1 1   25   17   38 f   19.360   1.5080   20.490   1.8380   18.230   2.3910 2.257000 3.016000 
1 1 1   25   17   39 o   26.090   1.0130   27.050   1.3990   25.140   1.4650 1.915000 2.026000 
1 1 1   25   17   40 o   4.9870   1.6920   5.1250   2.4350   4.8490   2.3520 0.2762000 3.385000 
1 1 1   25   17   41 o   13.570   1.8750   11.390   2.9640   15.760   2.2970 -4.371000 3.750000 
1 1 1   25   17   42 o   25.750   1.0100   26.230   1.5800   25.270   1.2600 0.9587000 2.021000 
1 1 1   25   17   43 f   24.200   1.0820   24.450   1.6720   23.950   1.3750 0.4923000 2.164000 
1 1 1   25   17   44 o   18.530   1.2790   18.530   1.8970   18.530   1.7160 -0.3345000E-02 2.558000 
1 1 1   25   17   45 o   36.560   0.6669   36.270   1.0050   36.850   0.8765 -0.5825000 1.334000 
1 1 1   25   17   46 o   23.170   1.1130   24.190   1.4010   22.150   1.7300 2.046000 2.226000 
1 1 1   25   17   47 o   18.160   1.2360   18.760   1.7280   17.550   1.7660 1.206000 2.471000 
1 1 1   25   17   48 o   14.610   1.6530   12.220   2.6830   17.000   1.9320 -4.778000 3.306000 
1 1 1   25   17   49 o   10.580   2.2210   9.2400   3.2750   11.920   3.0010 -2.677000 4.442000 
1 1 1   25   17   50 o   11.110   1.9650   11.760   2.7590   10.460   2.7990 1.301000 3.930000 
1 1 1   25   17   51 o   6.8900   1.9790   7.0190   2.8080   6.7610   2.7880 0.2572000 3.958000 
1 1 1   25   17   52 o   19.800   1.4130   17.390   2.1580   22.220   1.8260 -4.829000 2.827000 
1 1 1   25   17   53 o   6.0780   1.8860   7.1400   2.9200   5.0150   2.3880 2.125000 3.772000 
1 1 1   25   17   54 o   11.370   1.9500   10.230   2.9450   12.520   2.5550 -2.292000 3.899000 
1 1 1   25   17   55 o   12.700   1.7330   10.550   2.8330   14.850   1.9960 -4.300000 3.465000 
1 1 1   25   18    0 o  185.500   1.2260  185.500   1.2260  185.500   1.2260 0.000000 0.000000 
1 1 1   25   18    1 o  154.400   0.7396  154.700   1.0470  154.000   1.0450 0.6297000 1.479000 
1 1 1   25   18    2 o   85.070   0.5356   84.830   0.7655   85.310   0.7492 -0.4771000 1.071000 
1 1 1   25   18    3 o   18.150   1.5630   19.730   1.8580   16.580   2.5140 3.148000 3.126000 
1 1 1   25   18    4 o   81.130   0.5257   81.170   0.7508   81.090   0.7362 0.7628000E-01 1.051000 
1 1 1   25   18    5 o   34.010   0.8044   32.880   1.1910   35.140   1.0820 -2.259000 1.609000 
1 1 1   25   18    6 o   95.540   0.5430   95.540   0.7708   95.530   0.7651 0.9544000E-02 1.086000 
1 1 1   25   18    7 f   74.880   0.5238   74.910   0.7414   74.850   0.7402 0.5992000E-01 1.048000 
1 1 1   25   18    8 o   51.740   0.5877   52.470   0.8348   51.010   0.8275 1.460000 1.175000 
1 1 1   25   18    9 o   23.190   1.1080   23.190   1.6090   23.200   1.5250 -0.5663000E-02 2.217000 
1 1 1   25   18   10 o  109.200   0.5786  109.700   0.8264  108.700   0.8101 1.028000 1.157000 
1 1 1   25   18   11 o   63.150   0.5281   62.370   0.7785   63.930   0.7137 -1.564000 1.056000 
1 1 1   25   18   12 o   67.820   0.5106   68.740   0.7280   66.900   0.7160 1.844000 1.021000 
1 1 1   25   18   13 o   48.150   0.5883   48.600   0.8287   47.700   0.8351 0.9004000 1.177000 
1 1 1   25   18   14 o   24.810   1.0220   24.250   1.5330   25.370   1.3540 -1.118000 2.045000 
1 1 1   25   18   15 f   31.120   0.8114   31.310   1.1330   30.930   1.1620 0.3779000 1.623000 
1 1 1   25   18   16 o   27.440   0.9088   26.500   1.3450   28.370   1.2230 -1.875000 1.818000 
1 1 1   25   18   17 o  110.300   0.5722  111.300   0.8188  109.300   0.7996 1.999000 1.144000 
1 1 1   25   18   18 o   53.550   0.5701   53.420   0.7589   53.680   0.8511 -0.2582000 1.140000 
1 1 1   25   18   19 o   24.010   1.1030   25.350   1.4530   22.670   1.6590 2.677000 2.205000 
1 1 1   25   18   20 o   42.200   0.6824   40.810   0.9010   43.590   1.0250 -2.779000 1.365000 
1 1 1   25   18   21 o   36.100   0.6847   36.880   0.9611   35.320   0.9754 1.561000 1.369000 
1 1 1   25   18   22 o   27.840   0.8649   29.250   1.1940   26.440   1.2510 2.811000 1.730000 
1 1 1   25   18   23 o   30.320   0.8012   30.650   1.1780   30.000   1.0860 0.6478000 1.602000 
1 1 1   25   18   24 o   48.270   0.5578   48.250   0.8092   48.290   0.7680 -0.4314000E-01 1.116000 
1 1 1   25   18   25 o   36.320   0.6983   36.870   1.0050   35.780   0.9701 1.096000 1.397000 
1 1 1   25   18   26 o   46.390   0.8388   52.210   1.0740   40.580   1.2890 11.64000 1.678000 
1 1 1   25   18   27 o   49.240   0.5561   50.160   0.7898   48.330   0.7832 1.827000 1.112000 
1 1 1   25   18   28 o   59.340   0.5522   60.070   0.8363   58.620   0.7213 1.449000 1.104000 
1 1 1   25   18   29 o   57.780   0.6135   57.680   0.8630   57.880   0.8722 -0.2055000 1.227000 
1 1 1   25   18   30 o   48.410   0.6268   47.640   0.9566   49.190   0.8101 -1.553000 1.254000 
1 1 1   25   18   31 o   27.000   0.8795   27.630   1.1800   26.370   1.3040 1.259000 1.759000 
1 1 1   25   18   32 o   33.260   0.7611   33.400   1.0650   33.120   1.0870 0.2859000 1.522000 
1 1 1   25   18   33 o   17.630   1.4700   20.060   1.7240   15.200   2.3810 4.864000 2.940000 
1 1 1   25   18   34 o   36.220   0.7428   36.720   1.0040   35.720   1.0950 1.005000 1.486000 
1 1 1   25   18   35 o   17.970   1.4870   18.030   1.9720   17.910   2.2250 0.1137000 2.973000 
1 1 1   25   18   36 o   39.240   0.6927   38.520   0.9720   39.960   0.9873 -1.441000 1.385000 
1 1 1   25   18   37 o   53.810   0.5746   53.860   0.8151   53.770   0.8101 0.9850000E-01 1.149000 
1 1 1   25   18   38 o   16.410   1.6110   15.940   2.2590   16.880   2.2960 -0.9330000 3.221000 
1 1 1   25   18   39 o   22.490   1.2340   20.920   1.7670   24.060   1.7240 -3.140000 2.469000 
1 1 1   25   18   40 o   33.990   0.7412   34.870   1.0860   33.110   1.0090 1.763000 1.482000 
1 1 1   25   18   41 o   19.490   1.2130   19.400   1.8120   19.580   1.6120 -0.1846000 2.425000 
1 1 1   25   18   42 o   14.430   1.9960   16.600   2.4600   12.250   3.1430 4.350000 3.991000 
1 1 1   25   18   43 o   24.630   1.0110   24.890   1.4100   24.380   1.4490 0.5061000 2.022000 
1 1 1   25   18   44 o   6.4580   1.9690   6.7370   2.8550   6.1790   2.7140 0.5588000 3.939000 
1 1 1   25   18   45 o   13.310   1.8250   14.180   2.4890   12.440   2.6690 1.733000 3.649000 
1 1 1   25   18   46 o   6.3540   1.9130   5.1640   2.4280   7.5430   2.9570 -2.378000 3.826000 
1 1 1   25   18   47 o   23.280   0.9895   22.910   1.4480   23.650   1.3490 -0.7423000 1.979000 
1 1 1   25   18   48 o   17.170   1.6740   20.580   1.9010   13.750   2.7550 6.826000 3.348000 
1 1 1   25   18   49 o   9.6870   2.0110   11.780   2.7780   7.5900   2.9100 4.193000 4.023000 
1 1 1   25   18   50 o   6.2930   1.9330   6.4030   2.7780   6.1830   2.6900 0.2200000 3.867000 
1 1 1   25   18   51 o   6.5500   1.9360   7.5500   2.8540   5.5510   2.6160 1.998000 3.872000 
1 1 1   25   18   52 o   8.3840   2.1080   7.7770   2.9300   8.9910   3.0310 -1.214000 4.216000 
1 1 1   25   18   53 o   7.4980   2.0800   7.6430   2.9860   7.3540   2.8960 0.2889000 4.160000 
1 1 1   25   18   54 o   9.3550   2.0950   10.690   2.8760   8.0240   3.0470 2.662000 4.190000 
1 1 1   25   18   55 o   7.9770   2.0520   8.7550   2.9840   7.1990   2.8180 1.556000 4.104000 
1 1 1   25   19    0 o   65.550   0.7691   65.550   0.7691   65.550   0.7691 0.000000 0.000000 
1 1 1   25   19    1 o   56.100   0.5818   57.520   0.8129   54.680   0.8326 2.838000 1.164000 
1 1 1   25   19    2 o   98.150   0.5565   97.750   0.7813   98.540   0.7928 -0.7914000 1.113000 
1 1 1   25   19    3 o   55.150   0.5887   54.890   0.8743   55.410   0.7885 -0.5190000 1.177000 
1 1 1   25   19    4 o   14.500   1.9550   17.100   2.3880   11.910   3.0950 5.186000 3.910000 
1 1 1   25   19    5 o   74.990   0.6224   74.600   0.8679   75.380   0.8922 -0.7804000 1.245000 
1 1 1   25   19    6 o   58.400   0.5634   58.380   0.7980   58.430   0.7955 -0.5723000E-01 1.127000 
1 1 1   25   19    7 o   41.850   0.6871   41.310   0.9829   42.390   0.9602 -1.072000 1.374000 
1 1 1   25   19    8 o   69.930   0.5300   69.770   0.7510   70.090   0.7480 -0.3233000 1.060000 
1 1 1   25   19    9 o   42.320   0.6726   42.840   0.9092   41.800   0.9914 1.043000 1.345000 
1 1 1   25   19   10 o  115.800   0.5999  115.400   0.8427  116.300   0.8542 -0.9250000 1.200000 
1 1 1   25   19   11 o  113.400   0.5923  113.600   0.8384  113.300   0.8369 0.2284000 1.185000 
1 1 1   25   19   12 o   49.480   0.6015   50.280   0.8540   48.690   0.8472 1.592000 1.203000 
1 1 1   25   19   13 o   35.940   0.7986   37.470   0.9964   34.420   1.2480 3.045000 1.597000 
1 1 1   25   19   14 o   6.0770   1.9060   7.1950   2.9830   4.9580   2.3740 2.237000 3.812000 
1 1 1   25   19   15 o   39.530   0.6659   39.360   0.9410   39.690   0.9426 -0.3321000 1.332000 
1 1 1   25   19   16 o   37.180   0.7059   36.390   1.0580   37.970   0.9345 -1.583000 1.412000 
1 1 1   25   19   17 o   40.350   0.6521   41.700   0.8804   39.000   0.9622 2.698000 1.304000 
1 1 1   25   19   18 o   49.180   0.6474   48.230   0.8746   50.140   0.9547 -1.909000 1.295000 
1 1 1   25   19   19 o   58.570   0.7099   59.370   0.8878   57.760   1.1080 1.609000 1.420000 
1 1 1   25   19   20 o   73.170   0.4969   72.730   0.7056   73.600   0.6999 -0.8652000 0.9938000 
1 1 1   25   19   21 o   56.190   0.5317   55.810   0.7732   56.570   0.7301 -0.7564000 1.063000 
1 1 1   25   19   22 o   68.800   0.5055   68.530   0.7129   69.060   0.7169 -0.5330000 1.011000 
1 1 1   25   19   23 o   52.450   0.5471   52.530   0.7808   52.380   0.7667 0.1523000 1.094000 
1 1 1   25   19   24 o   22.050   1.0870   20.310   1.6950   23.790   1.3630 -3.481000 2.175000 
1 1 1   25   19   25 o   25.050   0.9738   24.180   1.4660   25.920   1.2820 -1.742000 1.948000 
1 1 1   25   19   26 o   34.060   0.7893   35.150   1.1890   32.980   1.0380 2.169000 1.579000 
1 1 1   25   19   27 o   47.570   0.6061   48.150   0.9061   46.980   0.8053 1.170000 1.212000 
1 1 1   25   19   28 o   4.7510   1.6180   4.7700   2.2930   4.7330   2.2840 0.3707000E-01 3.237000 
1 1 1   25   19   29 o   52.500   0.5868   53.370   0.8807   51.630   0.7757 1.748000 1.174000 
1 1 1   25   19   30 o   21.040   1.3810   25.950   1.3070   16.130   2.4340 9.823000 2.763000 
1 1 1   25   19   31 o   21.030   1.1470   21.150   1.6100   20.910   1.6340 0.2416000 2.294000 
1 1 1   25   19   32 o   34.620   0.7405   32.920   1.0950   36.310   0.9972 -3.390000 1.481000 
1 1 1   25   19   33 o   69.060   0.5243   68.490   0.7414   69.620   0.7416 -1.129000 1.049000 
1 1 1   25   19   34 o   17.190   1.9330   20.810   1.7560   13.580   3.4430 7.226000 3.865000 
1 1 1   25   19   35 o   39.250   0.6768   38.230   0.9537   40.260   0.9607 -2.033000 1.354000 
1 1 1   25   19   36 o   42.790   0.6619   44.040   0.9049   41.540   0.9661 2.496000 1.324000 
1 1 1   25   19   37 f   52.810   0.5488   53.240   0.8116   52.380   0.7390 0.8595000 1.098000 
1 1 1   25   19   38 o   35.790   0.7161   36.640   1.0390   34.940   0.9857 1.698000 1.432000 
1 1 1   25   19   39 o   15.210   1.6790   13.870   2.5770   16.540   2.1540 -2.677000 3.358000 
1 1 1   25   19   40 o   32.690   0.7715   32.290   1.1700   33.090   1.0060 -0.7972000 1.543000 
1 1 1   25   19   41 f   8.4750   2.1760   7.9390   3.0560   9.0120   3.0990 -1.073000 4.352000 
1 1 1   25   19   42 o   7.3450   2.1080   7.2670   2.9600   7.4240   3.0030 -0.1571000 4.216000 
1 1 1   25   19   43 o   10.320   2.2000   10.170   3.1380   10.470   3.0850 -0.2979000 4.400000 
1 1 1   25   19   44 o   26.350   0.9346   26.600   1.3410   26.100   1.3020 0.4951000 1.869000 
1 1 1   25   19   45 o   13.410   1.9600   12.600   2.7610   14.220   2.7830 -1.620000 3.920000 
1 1 1   25   19   46 o   23.600   1.0100   22.540   1.4990   24.660   1.3550 -2.124000 2.020000 
1 1 1   25   19   47 o   27.120   0.9054   26.610   1.3330   27.640   1.2250 -1.028000 1.811000 
1 1 1   25   19   48 o   24.060   1.0440   22.110   1.6100   26.000   1.3290 -3.892000 2.088000 
1 1 1   25   19   49 o   19.260   1.2040   19.940   1.6990   18.580   1.7060 1.359000 2.408000 
1 1 1   25   19   50 o   22.350   1.1480   21.530   1.6230   23.170   1.6240 -1.639000 2.295000 
1 1 1   25   19   51 o   7.8050   2.1520   8.2550   3.0020   7.3550   3.0860 0.8992000 4.305000 
1 1 1   25   19   52 o   13.600   1.7750   10.350   2.9260   16.860   2.0100 -6.511000 3.550000 
1 1 1   25   19   53 f   18.370   1.2800   18.800   1.8000   17.930   1.8210 0.8679000 2.560000 
1 1 1   25   19   54 o   8.0900   2.0750   7.7250   2.9060   8.4540   2.9640 -0.7286000 4.151000 
1 1 1   25   19   55 o   9.3920   2.1010   9.6880   3.0080   9.0960   2.9340 0.5920000 4.202000 
1 1 1   25   20    0 o   56.990   0.7848   56.990   0.7848   56.990   0.7848 0.000000 0.000000 
1 1 1   25   20    1 o   80.660   0.5442   80.450   0.7672   80.860   0.7721 -0.4043000 1.088000 
1 1 1   25   20    2 o   86.530   0.5411   85.770   0.7618   87.300   0.7686 -1.529000 1.082000 
1 1 1   25   20    3 o   90.100   0.5905   89.380   0.9004   90.820   0.7641 -1.449000 1.181000 
1 1 1   25   20    4 o   10.770   2.2240   11.320   3.0970   10.220   3.1930 1.103000 4.448000 
1 1 1   25   20    5 o   17.730   1.5320   19.190   1.9880   16.270   2.3320 2.924000 3.064000 
1 1 1   25   20    6 o   79.200   0.5432   79.010   0.7766   79.380   0.7597 -0.3790000 1.086000 
1 1 1   25   20    7 o   57.910   0.5633   57.620   0.8187   58.210   0.7740 -0.5835000 1.127000 
1 1 1   25   20    8 o   92.420   0.5441   92.170   0.7721   92.660   0.7667 -0.4904000 1.088000 
1 1 1   25   20    9 o   34.520   0.7835   34.720   1.0790   34.320   1.1360 0.4001000 1.567000 
1 1 1   25   20   10 o   13.290   1.9610   13.710   2.7410   12.860   2.8050 0.8487000 3.922000 
1 1 1   25   20   11 o   94.040   0.5440   94.180   0.7783   93.900   0.7601 0.2819000 1.088000 
1 1 1   25   20   12 o   59.500   0.5492   58.890   0.8030   60.120   0.7494 -1.237000 1.098000 
1 1 1   25   20   13 o   8.0820   2.1540   7.9810   3.0250   8.1830   3.0680 -0.2015000 4.308000 
1 1 1   25   20   14 o   36.970   0.6987   36.580   1.0090   37.370   0.9669 -0.7909000 1.397000 
1 1 1   25   20   15 o   59.010   0.5828   59.380   0.8873   58.630   0.7559 0.7533000 1.166000 
1 1 1   25   20   16 f   47.940   0.6557   48.330   0.9545   47.540   0.8993 0.7981000 1.311000 
1 1 1   25   20   17 o   58.000   0.7017   52.930   1.0830   63.070   0.8922 -10.14000 1.403000 
1 1 1   25   20   18 o   35.670   0.7195   34.810   1.0430   36.530   0.9919 -1.727000 1.439000 
1 1 1   25   20   19 o   68.350   0.5067   69.110   0.7335   67.580   0.6993 1.532000 1.013000 
1 1 1   25   20   20 o   20.280   1.1880   20.300   1.6890   20.260   1.6720 0.3596000E-01 2.377000 
1 1 1   25   20   21 o   61.440   0.5187   61.800   0.7422   61.070   0.7248 0.7304000 1.037000 
1 1 1   25   20   22 o   7.4130   1.9990   5.6810   2.6050   9.1450   3.0320 -3.464000 3.998000 
1 1 1   25   20   23 o   71.760   0.5438   72.010   0.8244   71.520   0.7095 0.4902000 1.088000 
1 1 1   25   20   24 o   20.750   1.4770   24.720   1.8450   16.790   2.3060 7.927000 2.953000 
1 1 1   25   20   25 o   29.420   0.8350   32.100   1.0520   26.740   1.2970 5.360000 1.670000 
1 1 1   25   20   26 o   8.1990   1.9680   5.4210   2.5040   10.980   3.0370 -5.557000 3.937000 
1 1 1   25   20   27 o   50.500   0.5598   50.780   0.7729   50.220   0.8100 0.5669000 1.120000 
1 1 1   25   20   28 o   6.8150   2.0080   5.5800   2.5770   8.0500   3.0800 -2.470000 4.016000 
1 1 1   25   20   29 o   35.980   0.7887   34.730   1.0790   37.220   1.1500 -2.494000 1.577000 
1 1 1   25   20   30 o   6.7700   2.0410   6.7160   2.8660   6.8230   2.9060 -0.1077000 4.081000 
1 1 1   25   20   31 o   65.890   0.5241   65.960   0.7400   65.830   0.7423 0.1241000 1.048000 
1 1 1   25   20   32 o   36.840   0.7407   37.590   1.0480   36.100   1.0470 1.491000 1.481000 
1 1 1   25   20   33 o   49.560   0.6060   49.650   0.8516   49.470   0.8623 0.1750000 1.212000 
1 1 1   25   20   34 o   25.640   0.9324   26.390   1.3500   24.900   1.2870 1.492000 1.865000 
1 1 1   25   20   35 o   55.810   0.5381   56.060   0.7824   55.560   0.7390 0.4986000 1.076000 
1 1 1   25   20   36 o   24.050   1.0940   23.830   1.5400   24.280   1.5550 -0.4502000 2.189000 
1 1 1   25   20   37 o   21.010   1.2160   21.740   1.7360   20.270   1.7030 1.471000 2.432000 
1 1 1   25   20   38 o   23.050   1.1960   21.150   1.8720   24.950   1.4890 -3.806000 2.392000 
1 1 1   25   20   39 o   11.270   2.1550   11.630   3.0360   10.910   3.0590 0.7131000 4.310000 
1 1 1   25   20   40 o   28.110   0.9247   27.480   1.3170   28.740   1.2980 -1.255000 1.849000 
1 1 1   25   20   41 o   7.9270   2.2070   8.6870   3.3080   7.1670   2.9240 1.520000 4.415000 
1 1 1   25   20   42 o   7.6150   2.0500   9.2810   3.1080   5.9500   2.6750 3.332000 4.101000 
1 1 1   25   20   43 o   16.560   1.4920   17.210   2.0430   15.910   2.1740 1.300000 2.983000 
1 1 1   25   20   44 o   40.250   0.6661   40.600   0.9500   39.890   0.9339 0.7125000 1.332000 
1 1 1   25   20   45 o   22.920   1.0720   22.120   1.5830   23.720   1.4450 -1.599000 2.143000 
1 1 1   25   20   46 o   39.400   0.6595   38.620   0.9404   40.180   0.9250 -1.562000 1.319000 
1 1 1   25   20   47 o   34.460   0.7384   35.830   1.0200   33.090   1.0680 2.737000 1.477000 
1 1 1   25   20   48 o   21.070   1.1610   21.630   1.6000   20.510   1.6840 1.114000 2.323000 
1 1 1   25   20   49 o   6.8160   2.0100   7.5040   2.9770   6.1280   2.7010 1.376000 4.020000 
1 1 1   25   20   50 o   9.9750   2.2180   9.1240   3.1180   10.830   3.1560 -1.702000 4.437000 
1 1 1   25   20   51 o   9.5410   2.0950   7.5270   3.0470   11.550   2.8760 -4.027000 4.190000 
1 1 1   25   20   52 o   23.760   1.0130   24.720   1.3860   22.790   1.4780 1.921000 2.026000 
1 1 1   25   20   53 o   7.7800   1.8860   5.1290   2.4040   10.430   2.9060 -5.302000 3.772000 
1 1 1   25   20   54 o   8.3300   2.1110   8.3030   2.9830   8.3580   2.9870 -0.5522000E-01 4.221000 
1 1 1   25   21    0 o  106.100   0.8177  106.100   0.8177  106.100   0.8177 0.000000 0.000000 
1 1 1   25   21    1 o   43.210   0.6914   42.460   0.9755   43.950   0.9802 -1.489000 1.383000 
1 1 1   25   21    2 o  104.700   0.5754  104.300   0.8136  105.200   0.8138 -0.9316000 1.151000 
1 1 1   25   21    3 o   93.780   0.5547   93.730   0.7861   93.840   0.7829 -0.1106000 1.109000 
1 1 1   25   21    4 o   29.450   0.9221   29.340   1.3280   29.560   1.2800 -0.2195000 1.844000 
1 1 1   25   21    5 o   12.810   2.0470   11.940   3.0440   13.680   2.7370 -1.740000 4.094000 
1 1 1   25   21    6 o   71.820   0.5520   72.060   0.7887   71.570   0.7723 0.4970000 1.104000 
1 1 1   25   21    7 o   38.740   0.7370   38.170   1.0830   39.320   0.9994 -1.154000 1.474000 
1 1 1   25   21    8 o  109.300   0.5830  109.200   0.8221  109.500   0.8269 -0.2716000 1.166000 
1 1 1   25   21    9 o   58.690   0.6522   58.550   0.9160   58.830   0.9287 -0.2766000 1.304000 
1 1 1   25   21   10 o   14.820   1.8100   12.770   2.9160   16.870   2.1440 -4.091000 3.619000 
1 1 1   25   21   11 o   54.360   0.5785   54.250   0.8467   54.480   0.7886 -0.2351000 1.157000 
1 1 1   25   21   12 o   6.2980   1.9420   4.8140   2.3360   7.7820   3.1040 -2.967000 3.884000 
1 1 1   25   21   13 o   11.980   2.0680   13.630   2.7200   10.340   3.1150 3.298000 4.135000 
1 1 1   25   21   14 o   20.560   1.4800   20.330   2.2160   20.780   1.9640 -0.4458000 2.961000 
1 1 1   25   21   15 o   66.230   0.6027   64.980   0.8550   67.480   0.8497 -2.501000 1.205000 
1 1 1   25   21   16 o   69.540   0.5115   69.940   0.7331   69.140   0.7133 0.8085000 1.023000 
1 1 1   25   21   17 o   31.450   0.8873   30.950   1.3670   31.940   1.1320 -0.9872000 1.775000 
1 1 1   25   21   18 o   86.660   0.5155   86.120   0.7340   87.190   0.7242 -1.073000 1.031000 
1 1 1   25   21   19 o   42.540   0.6639   43.010   1.0080   42.070   0.8638 0.9354000 1.328000 
1 1 1   25   21   20 o   36.410   0.7380   36.110   1.1250   36.710   0.9551 -0.5923000 1.476000 
1 1 1   25   21   21 o   19.100   1.3960   19.970   2.0340   18.230   1.9150 1.736000 2.793000 
1 1 1   25   21   22 o   18.340   1.2850   19.020   1.7450   17.660   1.8870 1.360000 2.570000 
1 1 1   25   21   23 o   49.810   0.6042   50.720   0.7746   48.910   0.9275 1.812000 1.208000 
1 1 1   25   21   24 o   5.5820   1.8140   5.8250   2.6240   5.3390   2.5060 0.4855000 3.628000 
1 1 1   25   21   25 o   32.430   0.7788   32.770   1.0570   32.090   1.1440 0.6858000 1.558000 
1 1 1   25   21   26 o   15.520   1.5870   16.710   2.0010   14.330   2.4640 2.380000 3.174000 
1 1 1   25   21   27 o   10.940   2.0470   13.500   2.5350   8.3780   3.2150 5.123000 4.094000 
1 1 1   25   21   28 o   23.130   1.2170   21.490   1.8560   24.770   1.5760 -3.285000 2.435000 
1 1 1   25   21   29 o   29.490   0.8642   30.900   1.1470   28.080   1.2930 2.818000 1.728000 
1 1 1   25   21   30 o   17.610   1.4210   17.260   2.0280   17.960   1.9910 -0.7003000 2.842000 
1 1 1   25   21   31 o   39.240   0.6435   38.310   0.9793   40.170   0.8351 -1.859000 1.287000 
1 1 1   25   21   32 o   9.5400   2.1180   11.240   3.0560   7.8420   2.9340 3.394000 4.237000 
1 1 1   25   21   33 o   57.160   0.5246   57.910   0.7748   56.410   0.7076 1.506000 1.049000 
1 1 1   25   21   34 o   23.550   1.0910   24.000   1.5000   23.090   1.5830 0.9103000 2.181000 
1 1 1   25   21   35 o   23.810   1.1280   22.980   1.6650   24.630   1.5210 -1.651000 2.255000 
1 1 1   25   21   36 o   32.190   0.8428   32.440   1.1720   31.940   1.2110 0.4974000 1.686000 
1 1 1   25   21   37 o   28.570   0.9251   29.290   1.2750   27.850   1.3410 1.432000 1.850000 
1 1 1   25   21   38 o   6.9390   2.0630   7.8430   3.0810   6.0350   2.7440 1.808000 4.126000 
1 1 1   25   21   39 o   9.2720   2.2080   7.8430   3.0960   10.700   3.1500 -2.857000 4.417000 
1 1 1   25   21   40 o   23.260   1.1970   22.740   1.6180   23.780   1.7650 -1.040000 2.395000 
1 1 1   25   21   41 o   10.180   2.1990   11.370   3.0490   8.9840   3.1690 2.391000 4.398000 
1 1 1   25   21   42 o   23.550   1.0800   22.910   1.6000   24.190   1.4500 -1.275000 2.159000 
1 1 1   25   21   43 o   30.470   0.8247   30.180   1.1850   30.760   1.1470 -0.5752000 1.649000 
1 1 1   25   21   44 o   20.570   1.6430   19.240   2.1680   21.890   2.4690 -2.649000 3.285000 
1 1 1   25   21   45 o   34.990   0.7412   34.500   1.0910   35.470   1.0040 -0.9707000 1.482000 
1 1 1   25   21   46 o   17.890   1.4500   20.000   1.8010   15.780   2.2720 4.221000 2.899000 
1 1 1   25   21   47 o   7.7110   2.1570   8.0370   3.1110   7.3850   2.9880 0.6516000 4.314000 
1 1 1   25   21   48 o   8.5550   2.1720   7.7000   3.0390   9.4100   3.1050 -1.710000 4.345000 
1 1 1   25   21   49 o   8.3100   2.1160   9.5440   3.1040   7.0770   2.8760 2.466000 4.232000 
1 1 1   25   21   50 o   5.3100   1.7680   5.6470   2.6190   4.9730   2.3760 0.6738000 3.536000 
1 1 1   25   21   51 o   6.2500   1.9590   6.4530   2.8420   6.0460   2.6980 0.4066000 3.919000 
1 1 1   25   21   52 o   7.1750   1.9970   5.9000   2.6470   8.4500   2.9910 -2.550000 3.994000 
1 1 1   25   21   53 o   6.3030   1.9030   5.2790   2.4520   7.3270   2.9110 -2.048000 3.807000 
1 1 1   25   21   54 o   16.700   1.4150   16.570   2.0480   16.820   1.9530 -0.2510000 2.830000 
1 1 1   25   22    0 o   17.120   2.4300   17.120   2.4300   17.120   2.4300 0.000000 0.000000 
1 1 1   25   22    1 o   61.160   0.5628   61.240   0.7822   61.080   0.8094 0.1597000 1.126000 
1 1 1   25   22    2 o   68.590   0.5440   68.680   0.7836   68.500   0.7549 0.1782000 1.088000 
1 1 1   25   22    3 o   46.910   0.6414   47.360   0.8703   46.470   0.9424 0.8838000 1.283000 
1 1 1   25   22    4 o   53.050   0.5908   53.280   0.8429   52.810   0.8281 0.4681000 1.182000 
1 1 1   25   22    5 o   56.250   0.5535   56.430   0.7862   56.070   0.7792 0.3611000 1.107000 
1 1 1   25   22    6 o   26.240   1.0150   25.750   1.4500   26.730   1.4200 -0.9816000 2.029000 
1 1 1   25   22    7 o   34.210   0.7956   34.280   1.1590   34.140   1.0910 0.1393000 1.591000 
1 1 1   25   22    8 o  101.500   0.5622  101.100   0.8013  101.800   0.7888 -0.6922000 1.124000 
1 1 1   25   22    9 o   26.550   0.9877   26.330   1.4340   26.780   1.3590 -0.4533000 1.975000 
1 1 1   25   22   10 o   51.440   0.5918   51.740   0.8669   51.150   0.8058 0.5900000 1.184000 
1 1 1   25   22   11 o  129.600   0.6466  129.500   0.9135  129.800   0.9153 -0.2953000 1.293000 
1 1 1   25   22   12 o   58.690   0.5440   58.650   0.7773   58.740   0.7613 -0.8579000E-01 1.088000 
1 1 1   25   22   13 o   49.930   0.7225   52.150   0.9394   47.710   1.0980 4.448000 1.445000 
1 1 1   25   22   14 o   9.6590   2.5000   11.500   3.7150   7.8160   3.3470 3.686000 5.000000 
1 1 1   25   22   15 o   67.330   0.6617   67.260   1.0360   67.410   0.8239 -0.1458000 1.323000 
1 1 1   25   22   16 o   28.100   0.9352   28.120   1.3970   28.080   1.2440 0.3259000E-01 1.870000 
1 1 1   25   22   17 o   15.980   1.7260   14.790   2.8520   17.180   1.9460 -2.389000 3.452000 
1 1 1   25   22   18 o   24.620   0.9443   25.140   1.2590   24.090   1.4080 1.050000 1.889000 
1 1 1   25   22   19 o   32.980   0.7323   33.350   1.0200   32.620   1.0510 0.7295000 1.465000 
1 1 1   25   22   20 o   30.210   0.7876   29.260   1.1510   31.160   1.0760 -1.902000 1.575000 
1 1 1   25   22   21 o   18.320   1.3100   17.920   1.8570   18.720   1.8480 -0.8043000 2.620000 
1 1 1   25   22   22 o   14.980   1.6190   16.460   2.1000   13.500   2.4640 2.953000 3.237000 
1 1 1   25   22   23 o   36.800   0.6730   35.870   0.9591   37.730   0.9444 -1.854000 1.346000 
1 1 1   25   22   24 o   27.680   0.8903   27.530   1.2580   27.840   1.2600 -0.3103000 1.781000 
1 1 1   25   22   25 o   19.120   1.4430   20.070   1.9040   18.160   2.1690 1.912000 2.886000 
1 1 1   25   22   26 o   29.810   0.8006   30.430   1.1750   29.190   1.0880 1.237000 1.601000 
1 1 1   25   22   27 o   18.220   1.4080   18.320   2.2250   18.120   1.7270 0.2016000 2.816000 
1 1 1   25   22   28 o   29.170   0.8238   28.960   1.2240   29.390   1.1030 -0.4314000 1.648000 
1 1 1   25   22   29 o   23.460   1.0040   23.760   1.4690   23.170   1.3680 0.5917000 2.007000 
1 1 1   25   22   30 o   49.660   0.5876   48.970   0.8327   50.340   0.8294 -1.375000 1.175000 
1 1 1   25   22   31 o   37.650   0.7182   37.090   1.0210   38.220   1.0110 -1.127000 1.436000 
1 1 1   25   22   32 o   48.980   0.6173   48.370   0.8852   49.590   0.8607 -1.226000 1.235000 
1 1 1   25   22   33 o   30.520   0.8832   30.630   1.2340   30.410   1.2640 0.2232000 1.766000 
1 1 1   25   22   34 o   31.760   0.8608   32.410   1.1810   31.110   1.2530 1.306000 1.722000 
1 1 1   25   22   35 o   17.950   1.4740   19.010   1.9310   16.890   2.2290 2.121000 2.949000 
1 1 1   25   22   36 o   7.1240   2.1090   7.4370   3.0440   6.8110   2.9210 0.6260000 4.218000 
1 1 1   25   22   37 o   15.450   1.8680   13.930   2.7750   16.970   2.5020 -3.040000 3.737000 
1 1 1   25   22   38 o   11.470   2.1530   11.570   3.0140   11.360   3.0750 0.2154000 4.306000 
1 1 1   25   22   39 o   7.9790   2.2160   8.6210   3.2270   7.3370   3.0370 1.285000 4.432000 
1 1 1   25   22   40 o   16.250   1.6740   17.020   2.2660   15.490   2.4650 1.530000 3.348000 
1 1 1   25   22   41 o   22.170   1.1330   22.460   1.5920   21.890   1.6120 0.5671000 2.266000 
1 1 1   25   22   42 o   17.570   1.4350   17.620   2.0070   17.510   2.0520 0.1026000 2.870000 
1 1 1   25   22   43 o   28.670   0.9117   27.930   1.3270   29.400   1.2510 -1.474000 1.823000 
1 1 1   25   22   44 o   16.760   1.5000   16.560   2.1560   16.960   2.0870 -0.4001000 3.000000 
1 1 1   25   22   45 o   12.990   1.9100   13.870   2.5840   12.110   2.8140 1.762000 3.820000 
1 1 1   25   22   46 o   18.280   1.4140   17.060   2.1510   19.500   1.8370 -2.441000 2.829000 
1 1 1   25   22   47 o   13.290   1.9370   13.230   2.7950   13.350   2.6830 -0.1205000 3.874000 
1 1 1   25   22   48 o   20.090   1.2540   20.140   1.8180   20.030   1.7270 0.1081000 2.507000 
1 1 1   25   22   49 o   13.910   1.8680   11.920   2.9760   15.910   2.2580 -3.981000 3.736000 
1 1 1   25   22   50 o   9.7890   2.1040   11.710   2.9250   7.8720   3.0260 3.834000 4.208000 
1 1 1   25   22   51 o   13.530   1.8420   14.020   2.5750   13.040   2.6340 0.9716000 3.684000 
1 1 1   25   22   52 o   11.310   1.9770   9.6350   3.0480   12.990   2.5190 -3.356000 3.954000 
1 1 1   25   22   53 o   9.2780   2.1330   8.3520   3.0350   10.200   2.9970 -1.853000 4.266000 
1 1 1   25   23    0 o   65.450   0.7786   65.450   0.7786   65.450   0.7786 0.000000 0.000000 
1 1 1   25   23    1 o   73.590   0.5436   73.240   0.7724   73.930   0.7650 -0.6872000 1.087000 
1 1 1   25   23    2 o   53.130   0.5944   53.560   0.8420   52.700   0.8392 0.8568000 1.189000 
1 1 1   25   23    3 o   14.320   1.9590   15.070   2.7310   13.570   2.8080 1.504000 3.917000 
1 1 1   25   23    4 o   74.270   0.5776   73.690   0.7419   74.840   0.8854 -1.150000 1.155000 
1 1 1   25   23    5 o  132.800   0.6622  132.300   0.9324  133.200   0.9406 -0.8935000 1.324000 
1 1 1   25   23    6 o   26.070   1.0280   26.070   1.4780   26.080   1.4300 -0.6571000E-02 2.056000 
1 1 1   25   23    7 f   35.250   0.7902   35.700   1.1120   34.790   1.1230 0.9136000 1.580000 
1 1 1   25   23    8 o   60.800   0.5606   60.770   0.8262   60.830   0.7579 -0.5847000E-01 1.121000 
1 1 1   25   23    9 o   67.470   0.6357   67.490   0.9050   67.440   0.8929 0.4790000E-01 1.271000 
1 1 1   25   23   10 o   64.350   0.5911   64.800   0.8994   63.890   0.7671 0.9083000 1.182000 
1 1 1   25   23   11 o  116.600   0.6527  116.000   0.9835  117.100   0.8584 -1.046000 1.305000 
1 1 1   25   23   12 o   37.050   0.7647   38.050   0.9724   36.050   1.1810 2.000000 1.529000 
1 1 1   25   23   13 o   54.300   0.5365   53.300   0.7491   55.310   0.7681 -2.007000 1.073000 
1 1 1   25   23   14 o   37.170   0.6913   36.280   1.0170   38.070   0.9367 -1.792000 1.383000 
1 1 1   25   23   15 o   44.720   0.6164   44.360   0.8529   45.090   0.8900 -0.7246000 1.233000 
1 1 1   25   23   16 o   19.920   1.2340   17.180   1.9220   22.650   1.5470 -5.479000 2.467000 
1 1 1   25   23   17 o   54.610   0.5310   55.780   0.7338   53.430   0.7676 2.350000 1.062000 
1 1 1   25   23   18 o   14.800   1.6020   14.180   2.4130   15.420   2.1090 -1.240000 3.205000 
1 1 1   25   23   19 o   30.550   0.8011   30.140   1.1260   30.960   1.1400 -0.8205000 1.602000 
1 1 1   25   23   20 o   22.070   1.1230   24.310   1.3940   19.830   1.7610 4.483000 2.246000 
1 1 1   25   23   21 o   4.8500   1.6340   5.2740   2.4760   4.4250   2.1350 0.8490000 3.269000 
1 1 1   25   23   22 o   14.380   1.6040   13.590   2.5080   15.170   1.9990 -1.574000 3.207000 
1 1 1   25   23   23 o   18.740   1.2570   16.510   2.0400   20.970   1.4700 -4.457000 2.514000 
1 1 1   25   23   24 o   36.550   0.6830   36.620   1.0000   36.480   0.9301 0.1428000 1.366000 
1 1 1   25   23   25 o   44.950   0.6202   45.410   0.8790   44.480   0.8753 0.9252000 1.240000 
1 1 1   25   23   26 o   26.840   0.9329   26.820   1.3300   26.870   1.3080 -0.4600000E-01 1.866000 
1 1 1   25   23   27 o   49.160   0.5871   48.720   0.8359   49.600   0.8245 -0.8727000 1.174000 
1 1 1   25   23   28 o   19.410   1.3240   20.960   1.7080   17.850   2.0240 3.110000 2.648000 
1 1 1   25   23   29 o   65.300   0.5414   65.500   0.7653   65.100   0.7660 0.3952000 1.083000 
1 1 1   25   23   30 o   23.220   1.1440   24.390   1.5340   22.050   1.6970 2.339000 2.288000 
1 1 1   25   23   31 o   59.140   0.5526   57.730   0.7965   60.540   0.7661 -2.812000 1.105000 
1 1 1   25   23   32 o   50.260   0.6049   49.580   0.8578   50.940   0.8531 -1.364000 1.210000 
1 1 1   25   23   33 o   41.360   0.6886   41.680   0.9605   41.040   0.9870 0.6428000 1.377000 
1 1 1   25   23   34 o   37.640   0.7650   37.940   1.0880   37.340   1.0760 0.5973000 1.530000 
1 1 1   25   23   35 o   18.100   1.5030   18.290   2.1250   17.910   2.1260 0.3790000 3.006000 
1 1 1   25   23   36 o   8.8290   2.2670   8.1130   3.1860   9.5440   3.2260 -1.431000 4.534000 
1 1 1   25   23   37 o   14.650   1.8630   15.630   2.4020   13.670   2.8480 1.961000 3.726000 
1 1 1   25   23   38 o   10.490   2.2340   9.9430   3.1910   11.040   3.1270 -1.093000 4.468000 
1 1 1   25   23   39 o   6.4850   2.0610   6.4690   2.9800   6.5020   2.8470 -0.3223000E-01 4.121000 
1 1 1   25   23   40 o   9.9800   2.2170   9.0210   3.1820   10.940   3.0880 -1.919000 4.435000 
1 1 1   25   23   41 o   8.8300   2.1640   10.490   3.1520   7.1720   2.9650 3.315000 4.327000 
1 1 1   25   23   42 o   21.130   1.1990   22.500   1.5940   19.750   1.7930 2.750000 2.399000 
1 1 1   25   23   43 o   19.080   1.3400   17.030   2.0560   21.130   1.7200 -4.109000 2.680000 
1 1 1   25   23   44 o   8.0400   2.1640   8.6730   3.1090   7.4080   3.0100 1.265000 4.327000 
1 1 1   25   23   45 o   23.340   1.0980   26.460   1.3480   20.210   1.7340 6.245000 2.196000 
1 1 1   25   23   46 f   28.730   0.8902   29.530   1.2170   27.920   1.3000 1.616000 1.780000 
1 1 1   25   23   47 o   6.3740   1.9250   4.8030   2.3310   7.9440   3.0640 -3.141000 3.850000 
1 1 1   25   23   48 o   21.970   1.1930   20.390   1.8140   23.560   1.5500 -3.167000 2.386000 
1 1 1   25   23   49 o   8.7900   2.1310   11.850   3.3440   5.7330   2.6440 6.113000 4.263000 
1 1 1   25   23   50 o   8.5020   2.1500   9.7520   3.1130   7.2510   2.9660 2.501000 4.300000 
1 1 1   25   23   51 o   5.5300   1.8160   5.2530   2.4760   5.8070   2.6560 -0.5543000 3.631000 
1 1 1   25   23   52 o   31.530   0.7836   32.520   1.0720   30.540   1.1430 1.986000 1.567000 
1 1 1   25   23   53 o   16.920   1.4370   16.140   2.1670   17.700   1.8880 -1.558000 2.874000 
1 1 1   25   24    0 o   5.5780   2.6340   5.5780   2.6340   5.5780   2.6340 0.000000 0.000000 
1 1 1   25   24    1 o   46.060   0.6418   46.260   0.9118   45.860   0.9034 0.4000000 1.284000 
1 1 1   25   24    2 o   5.4400   1.8190   5.2730   2.5040   5.6070   2.6390 -0.3342000 3.638000 
1 1 1   25   24    3 o   30.270   0.9730   28.060   1.5400   32.490   1.1900 -4.424000 1.946000 
1 1 1   25   24    4 o   29.430   1.0210   27.860   1.6360   30.990   1.2200 -3.127000 2.041000 
1 1 1   25   24    5 o   96.970   0.5942   96.760   0.7729   97.170   0.9028 -0.4170000 1.188000 
1 1 1   25   24    6 o   46.250   0.6806   46.200   0.8612   46.300   1.0540 -0.9840000E-01 1.361000 
1 1 1   25   24    7 o   26.490   1.2190   28.870   1.5010   24.120   1.9200 4.752000 2.438000 
1 1 1   25   24    8 o   77.460   0.5575   76.480   0.8307   78.440   0.7438 -1.957000 1.115000 
1 1 1   25   24    9 f   20.500   1.6920   17.530   2.4450   23.460   2.3390 -5.934000 3.384000 
1 1 1   25   24   10 o   19.580   1.3700   18.320   1.9210   20.840   1.9550 -2.521000 2.741000 
1 1 1   25   24   11 o   93.500   0.5378   94.030   0.7635   92.980   0.7577 1.044000 1.076000 
1 1 1   25   24   12 o   47.880   0.6003   47.690   0.8483   48.080   0.8497 -0.3821000 1.201000 
1 1 1   25   24   13 o   42.730   0.6506   41.170   0.9490   44.290   0.8902 -3.116000 1.301000 
1 1 1   25   24   14 o   76.930   0.4797   76.610   0.7093   77.260   0.6460 -0.6469000 0.9594000 
1 1 1   25   24   15 o   83.210   0.4852   83.130   0.7264   83.290   0.6435 -0.1606000 0.9704000 
1 1 1   25   24   16 o   37.880   0.6271   37.860   0.9303   37.890   0.8411 -0.3371000E-01 1.254000 
1 1 1   25   24   17 o   17.330   1.2820   17.270   1.8700   17.380   1.7530 -0.1102000 2.563000 
1 1 1   25   24   18 o   50.710   0.5958   50.020   0.8962   51.410   0.7853 -1.386000 1.192000 
1 1 1   25   24   19 o   74.770   0.5074   74.170   0.7230   75.370   0.7120 -1.202000 1.015000 
1 1 1   25   24   20 o   23.190   1.0460   23.820   1.4980   22.550   1.4590 1.274000 2.091000 
1 1 1   25   24   21 o   44.640   0.6080   44.570   0.8529   44.700   0.8668 -0.1339000 1.216000 
1 1 1   25   24   22 o   51.380   0.5631   52.140   0.7695   50.620   0.8222 1.519000 1.126000 
1 1 1   25   24   23 o   96.910   0.5893   97.340   0.7847   96.480   0.8794 0.8614000 1.179000 
1 1 1   25   24   24 o   44.620   0.6298   44.340   0.9039   44.890   0.8774 -0.5501000 1.260000 
1 1 1   25   24   25 o   13.090   2.2620   12.400   3.6970   13.780   2.6080 -1.377000 4.524000 
1 1 1   25   24   26 o   60.990   0.5469   61.590   0.7660   60.380   0.7809 1.206000 1.094000 
1 1 1   25   24   27 o   27.260   0.9510   27.180   1.3480   27.340   1.3420 -0.1640000 1.902000 
1 1 1   25   24   28 o   16.230   1.6200   15.760   2.4170   16.700   2.1560 -0.9328000 3.239000 
1 1 1   25   24   29 o   13.490   1.9440   12.920   2.9140   14.060   2.5740 -1.137000 3.888000 
1 1 1   25   24   30 o   30.140   0.8682   29.910   1.2510   30.360   1.2040 -0.4506000 1.736000 
1 1 1   25   24   31 o   23.350   1.1320   23.660   1.5820   23.050   1.6210 0.6050000 2.265000 
1 1 1   25   24   32 o   10.430   2.3080   10.510   3.2700   10.360   3.2580 0.1521000 4.616000 
1 1 1   25   24   33 o   65.870   0.5524   66.150   0.7774   65.590   0.7851 0.5604000 1.105000 
1 1 1   25   24   34 o   7.6780   2.1960   8.1840   3.1780   7.1720   3.0310 1.012000 4.392000 
1 1 1   25   24   35 o   33.780   0.9280   33.040   1.2430   34.510   1.3780 -1.468000 1.856000 
1 1 1   25   24   36 o   10.420   2.2550   11.090   3.2030   9.7490   3.1750 1.337000 4.510000 
1 1 1   25   24   37 o   26.770   0.9984   25.800   1.4400   27.740   1.3840 -1.945000 1.997000 
1 1 1   25   24   38 o   15.630   1.9510   17.810   2.3950   13.440   3.0820 4.366000 3.903000 
1 1 1   25   24   39 o   22.790   1.1620   23.040   1.5880   22.540   1.6960 0.4971000 2.324000 
1 1 1   25   24   40 o   8.2190   2.1830   9.3260   3.1980   7.1120   2.9730 2.213000 4.366000 
1 1 1   25   24   41 o   17.400   1.4900   16.890   2.1070   17.910   2.1070 -1.027000 2.979000 
1 1 1   25   24   42 o   45.250   0.6887   47.930   0.8847   42.570   1.0560 5.358000 1.377000 
1 1 1   25   24   43 o   57.300   0.5561   57.280   0.7990   57.310   0.7736 -0.3181000E-01 1.112000 
1 1 1   25   24   44 o   14.250   1.8490   13.410   2.7510   15.100   2.4710 -1.691000 3.698000 
1 1 1   25   24   45 f   7.6760   2.1020   8.2990   3.0270   7.0530   2.9170 1.246000 4.204000 
1 1 1   25   24   46 o   27.300   0.9375   28.710   1.2500   25.890   1.3970 2.825000 1.875000 
1 1 1   25   24   47 o   11.410   2.1100   10.680   2.9960   12.150   2.9730 -1.468000 4.221000 
1 1 1   25   24   48 o   19.690   1.6490   21.510   2.0680   17.860   2.5690 3.658000 3.298000 
1 1 1   25   24   49 o   5.6750   1.8460   4.8880   2.3590   6.4630   2.8390 -1.575000 3.691000 
1 1 1   25   24   50 o   16.030   1.5670   16.440   2.1060   15.630   2.3210 0.8105000 3.134000 
1 1 1   25   24   51 o   6.2350   1.9140   7.3260   2.9620   5.1440   2.4260 2.182000 3.829000 
1 1 1   25   24   52 f   22.670   1.0980   23.040   1.5280   22.300   1.5770 0.7409000 2.196000 
1 1 1   25   25    1 o  104.200   0.8100  104.200   0.8100  104.200   0.8100 0.000000 0.000000 
1 1 1   25   25    2 o   71.730   1.0200   71.730   1.0200   71.730   1.0200 0.000000 0.000000 
1 1 1   25   25    3 o  112.700   0.9628  112.700   0.9628  112.700   0.9628 0.000000 0.000000 
1 1 1   25   25    4 o  102.600   0.8036  102.600   0.8036  102.600   0.8036 0.000000 0.000000 
1 1 1   25   25    5 o   94.840   0.7695   94.840   0.7695   94.840   0.7695 0.000000 0.000000 
1 1 1   25   25    6 o   22.450   1.6540   22.450   1.6540   22.450   1.6540 0.000000 0.000000 
1 1 1   25   25    7 f   55.800   0.7652   55.800   0.7652   55.800   0.7652 0.000000 0.000000 
1 1 1   25   25    8 o   11.660   2.9710   11.660   2.9710   11.660   2.9710 0.000000 0.000000 
1 1 1   25   25    9 o   38.590   0.9658   38.590   0.9658   38.590   0.9658 0.000000 0.000000 
1 1 1   25   25   10 o   27.920   1.3450   27.920   1.3450   27.920   1.3450 0.000000 0.000000 
1 1 1   25   25   11 o   12.510   2.8260   12.510   2.8260   12.510   2.8260 0.000000 0.000000 
1 1 1   25   25   12 o   10.570   2.9850   10.570   2.9850   10.570   2.9850 0.000000 0.000000 
1 1 1   25   25   13 o   9.5600   3.0970   9.5600   3.0970   9.5600   3.0970 0.000000 0.000000 
1 1 1   25   25   14 o   69.820   0.7189   69.820   0.7189   69.820   0.7189 0.000000 0.000000 
1 1 1   25   25   15 o   87.850   0.7476   87.850   0.7476   87.850   0.7476 0.000000 0.000000 
1 1 1   25   25   16 o   68.660   0.7164   68.660   0.7164   68.660   0.7164 0.000000 0.000000 
1 1 1   25   25   17 o   44.580   0.8756   44.580   0.8756   44.580   0.8756 0.000000 0.000000 
1 1 1   25   25   18 o   37.280   0.9495   37.280   0.9495   37.280   0.9495 0.000000 0.000000 
1 1 1   25   25   19 o  105.900   0.7979  105.900   0.7979  105.900   0.7979 0.000000 0.000000 
1 1 1   25   25   20 o   7.5450   2.9480   7.5450   2.9480   7.5450   2.9480 0.000000 0.000000 
1 1 1   25   25   21 f   44.020   0.8808   44.020   0.8808   44.020   0.8808 0.000000 0.000000 
1 1 1   25   25   22 o   60.370   0.9019   60.370   0.9019   60.370   0.9019 0.000000 0.000000 
1 1 1   25   25   23 f  119.000   0.8684  119.000   0.8684  119.000   0.8684 0.000000 0.000000 
1 1 1   25   25   24 o   9.3940   3.2580   9.3940   3.2580   9.3940   3.2580 0.000000 0.000000 
1 1 1   25   25   25 o   30.250   1.2380   30.250   1.2380   30.250   1.2380 0.000000 0.000000 
1 1 1   25   25   26 o   76.450   0.7388   76.450   0.7388   76.450   0.7388 0.000000 0.000000 
1 1 1   25   25   27 o   34.250   1.0680   34.250   1.0680   34.250   1.0680 0.000000 0.000000 
1 1 1   25   25   28 o   7.6510   3.0340   7.6510   3.0340   7.6510   3.0340 0.000000 0.000000 
1 1 1   25   25   29 o   9.6260   3.2330   9.6260   3.2330   9.6260   3.2330 0.000000 0.000000 
1 1 1   25   25   30 o   30.380   1.2920   30.380   1.2920   30.380   1.2920 0.000000 0.000000 
1 1 1   25   25   31 o   33.660   1.1890   33.660   1.1890   33.660   1.1890 0.000000 0.000000 
1 1 1   25   25   32 o   38.760   1.0430   38.760   1.0430   38.760   1.0430 0.000000 0.000000 
1 1 1   25   25   33 o   23.690   1.6300   23.690   1.6300   23.690   1.6300 0.000000 0.000000 
1 1 1   25   25   34 o   21.670   1.7380   21.670   1.7380   21.670   1.7380 0.000000 0.000000 
1 1 1   25   25   35 o   6.3800   2.8530   6.3800   2.8530   6.3800   2.8530 0.000000 0.000000 
1 1 1   25   25   36 o   17.390   2.1880   17.390   2.1880   17.390   2.1880 0.000000 0.000000 
1 1 1   25   25   37 o   10.510   3.2360   10.510   3.2360   10.510   3.2360 0.000000 0.000000 
1 1 1   25   25   38 o   8.5660   3.1470   8.5660   3.1470   8.5660   3.1470 0.000000 0.000000 
1 1 1   25   25   39 o   39.590   0.9955   39.590   0.9955   39.590   0.9955 0.000000 0.000000 
1 1 1   25   25   40 o   12.740   2.8930   12.740   2.8930   12.740   2.8930 0.000000 0.000000 
1 1 1   25   25   41 o   27.110   1.3660   27.110   1.3660   27.110   1.3660 0.000000 0.000000 
1 1 1   25   25   42 o   39.500   1.0090   39.500   1.0090   39.500   1.0090 0.000000 0.000000 
1 1 1   25   25   43 o   32.040   1.1400   32.040   1.1400   32.040   1.1400 0.000000 0.000000 
1 1 1   25   25   44 o   6.1210   2.7470   6.1210   2.7470   6.1210   2.7470 0.000000 0.000000 
1 1 1   25   25   45 o   7.1230   2.9730   7.1230   2.9730   7.1230   2.9730 0.000000 0.000000 
1 1 1   25   25   46 o   7.6320   2.9990   7.6320   2.9990   7.6320   2.9990 0.000000 0.000000 
1 1 1   25   25   47 o   4.5560   2.2350   4.5560   2.2350   4.5560   2.2350 0.000000 0.000000 
1 1 1   25   25   48 o   12.340   3.0130   12.340   3.0130   12.340   3.0130 0.000000 0.000000 
1 1 1   25   25   49 o   6.5980   2.8980   6.5980   2.8980   6.5980   2.8980 0.000000 0.000000 
1 1 1   25   25   50 o   17.820   2.0050   17.820   2.0050   17.820   2.0050 0.000000 0.000000 
1 1 1   25   25   51 o   9.1940   3.1060   9.1940   3.1060   9.1940   3.1060 0.000000 0.000000 
1 1 1   26    0    0 o   75.160   0.9951   75.160   0.9951   75.160   0.9951 0.000000 0.000000 
1 1 1   26    0    1 o   30.470   1.0730   30.470   1.0730   30.470   1.0730 0.000000 0.000000 
1 1 1   26    0    2 o  103.800   0.7766  103.800   0.7766  103.800   0.7766 0.000000 0.000000 
1 1 1   26    0    3 o   18.190   1.7770   18.190   1.7770   18.190   1.7770 0.000000 0.000000 
1 1 1   26    0    4 o   57.720   0.7267   57.720   0.7267   57.720   0.7267 0.000000 0.000000 
1 1 1   26    0    5 o   36.670   0.9344   36.670   0.9344   36.670   0.9344 0.000000 0.000000 
1 1 1   26    0    6 o   6.1050   2.6690   6.1050   2.6690   6.1050   2.6690 0.000000 0.000000 
1 1 1   26    0    7 o  114.800   0.8206  114.800   0.8206  114.800   0.8206 0.000000 0.000000 
1 1 1   26    0    8 o   17.730   1.7910   17.730   1.7910   17.730   1.7910 0.000000 0.000000 
1 1 1   26    0    9 o   41.230   0.8561   41.230   0.8561   41.230   0.8561 0.000000 0.000000 
1 1 1   26    0   10 o   59.940   0.7110   59.940   0.7110   59.940   0.7110 0.000000 0.000000 
1 1 1   26    0   11 o   34.840   0.9663   34.840   0.9663   34.840   0.9663 0.000000 0.000000 
1 1 1   26    0   12 o   32.000   1.4670   32.000   1.4670   32.000   1.4670 0.000000 0.000000 
1 1 1   26    0   13 o   84.620   0.7131   84.620   0.7131   84.620   0.7131 0.000000 0.000000 
1 1 1   26    0   14 o   97.220   0.7459   97.220   0.7459   97.220   0.7459 0.000000 0.000000 
1 1 1   26    0   15 o   97.340   0.7460   97.340   0.7460   97.340   0.7460 0.000000 0.000000 
1 1 1   26    0   16 o   27.560   1.1790   27.560   1.1790   27.560   1.1790 0.000000 0.000000 
1 1 1   26    0   17 o   70.160   0.6825   70.160   0.6825   70.160   0.6825 0.000000 0.000000 
1 1 1   26    0   18 o  145.000   0.9710  145.000   0.9710  145.000   0.9710 0.000000 0.000000 
1 1 1   26    0   19 o  124.100   0.8566  124.100   0.8566  124.100   0.8566 0.000000 0.000000 
1 1 1   26    0   20 o  194.600   1.2590  194.600   1.2590  194.600   1.2590 0.000000 0.000000 
1 1 1   26    0   21 o   36.840   0.8389   36.840   0.8389   36.840   0.8389 0.000000 0.000000 
1 1 1   26    0   22 o   87.060   0.6854   87.060   0.6854   87.060   0.6854 0.000000 0.000000 
1 1 1   26    0   23 o   32.190   0.9436   32.190   0.9436   32.190   0.9436 0.000000 0.000000 
1 1 1   26    0   24 o   32.400   0.9223   32.400   0.9223   32.400   0.9223 0.000000 0.000000 
1 1 1   26    0   25 o   7.8610   2.7840   7.8610   2.7840   7.8610   2.7840 0.000000 0.000000 
1 1 1   26    0   26 o   5.8320   2.5280   5.8320   2.5280   5.8320   2.5280 0.000000 0.000000 
1 1 1   26    0   27 o   14.940   2.3410   14.940   2.3410   14.940   2.3410 0.000000 0.000000 
1 1 1   26    0   28 o   49.700   0.7212   49.700   0.7212   49.700   0.7212 0.000000 0.000000 
1 1 1   26    0   29 o   7.0420   2.7320   7.0420   2.7320   7.0420   2.7320 0.000000 0.000000 
1 1 1   26    0   30 o   25.020   1.2110   25.020   1.2110   25.020   1.2110 0.000000 0.000000 
1 1 1   26    0   31 o   64.360   0.6746   64.360   0.6746   64.360   0.6746 0.000000 0.000000 
1 1 1   26    0   32 o   36.890   1.3060   36.890   1.3060   36.890   1.3060 0.000000 0.000000 
1 1 1   26    0   33 o   78.850   0.6868   78.850   0.6868   78.850   0.6868 0.000000 0.000000 
1 1 1   26    0   34 o   28.200   1.1150   28.200   1.1150   28.200   1.1150 0.000000 0.000000 
1 1 1   26    0   35 o   63.400   0.6910   63.400   0.6910   63.400   0.6910 0.000000 0.000000 
1 1 1   26    0   36 o   7.5380   2.9220   7.5380   2.9220   7.5380   2.9220 0.000000 0.000000 
1 1 1   26    0   37 o   7.4980   2.9220   7.4980   2.9220   7.4980   2.9220 0.000000 0.000000 
1 1 1   26    0   38 o   26.760   1.2280   26.760   1.2280   26.760   1.2280 0.000000 0.000000 
1 1 1   26    0   39 o   49.730   0.7715   49.730   0.7715   49.730   0.7715 0.000000 0.000000 
1 1 1   26    0   40 o   24.580   1.3130   24.580   1.3130   24.580   1.3130 0.000000 0.000000 
1 1 1   26    0   41 o   24.760   1.3770   24.760   1.3770   24.760   1.3770 0.000000 0.000000 
1 1 1   26    0   42 o   65.230   0.8146   65.230   0.8146   65.230   0.8146 0.000000 0.000000 
1 1 1   26    0   43 o   4.1760   2.0660   4.1760   2.0660   4.1760   2.0660 0.000000 0.000000 
1 1 1   26    0   44 o   22.920   1.4140   22.920   1.4140   22.920   1.4140 0.000000 0.000000 
1 1 1   26    0   45 o   22.040   1.4030   22.040   1.4030   22.040   1.4030 0.000000 0.000000 
1 1 1   26    0   46 o   12.950   2.1550   12.950   2.1550   12.950   2.1550 0.000000 0.000000 
1 1 1   26    0   47 o   6.5500   2.6540   6.5500   2.6540   6.5500   2.6540 0.000000 0.000000 
1 1 1   26    0   48 o   19.930   1.3400   19.930   1.3400   19.930   1.3400 0.000000 0.000000 
1 1 1   26    0   49 o   15.410   1.9850   15.410   1.9850   15.410   1.9850 0.000000 0.000000 
1 1 1   26    0   50 o   42.670   0.8183   42.670   0.8183   42.670   0.8183 0.000000 0.000000 
1 1 1   26    0   51 o   17.460   1.6100   17.460   1.6100   17.460   1.6100 0.000000 0.000000 
1 1 1   26    0   52 o   4.6990   2.1980   4.6990   2.1980   4.6990   2.1980 0.000000 0.000000 
1 1 1   26    0   53 o   7.8560   2.7150   7.8560   2.7150   7.8560   2.7150 0.000000 0.000000 
1 1 1   26    0   54 o   7.6840   2.6440   7.6840   2.6440   7.6840   2.6440 0.000000 0.000000 
1 1 1   26    0   55 o   13.180   1.7450   13.180   1.7450   13.180   1.7450 0.000000 0.000000 
1 1 1   26    0   56 o   6.0010   2.4260   6.0010   2.4260   6.0010   2.4260 0.000000 0.000000 
1 1 1   26    0   57 o   3.8580   1.8810   3.8580   1.8810   3.8580   1.8810 0.000000 0.000000 
1 1 1   26    0   58 o   5.7370   2.5150   5.7370   2.5150   5.7370   2.5150 0.000000 0.000000 
1 1 1   26    1    0 o  115.000   0.8256  115.000   0.8256  115.000   0.8256 0.000000 0.000000 
1 1 1   26    1    1 o  187.700   0.8667  187.900   1.2270  187.600   1.2240 0.3641000 1.733000 
1 1 1   26    1    2 o  174.700   0.8118  174.200   1.1440  175.200   1.1520 -0.9795000 1.624000 
1 1 1   26    1    3 o  105.700   0.5525  105.200   0.7787  106.200   0.7840 -1.013000 1.105000 
1 1 1   26    1    4 o   37.940   0.6510   38.040   0.9432   37.840   0.8976 0.2034000 1.302000 
1 1 1   26    1    5 o  114.900   0.5843  114.600   0.8227  115.100   0.8301 -0.5445000 1.169000 
1 1 1   26    1    6 o   74.860   0.4960   74.110   0.6962   75.620   0.7067 -1.503000 0.9920000 
1 1 1   26    1    7 o  163.900   0.7682  163.300   1.0830  164.500   1.0900 -1.167000 1.536000 
1 1 1   26    1    8 o   61.300   0.5033   61.550   0.7158   61.040   0.7078 0.5070000 1.007000 
1 1 1   26    1    9 o  111.100   0.5699  111.300   0.8080  110.800   0.8038 0.5403000 1.140000 
1 1 1   26    1   10 o   96.120   0.5276   97.050   0.7531   95.190   0.7391 1.859000 1.055000 
1 1 1   26    1   11 o   89.410   0.5132   90.530   0.7335   88.280   0.7179 2.245000 1.026000 
1 1 1   26    1   12 o  201.000   0.9226  200.900   1.3040  201.100   1.3060 -0.2619000 1.845000 
1 1 1   26    1   13 o  189.800   0.8751  189.600   1.2370  189.900   1.2390 -0.2079000 1.750000 
1 1 1   26    1   14 o  157.800   0.7428  157.200   1.0460  158.500   1.0550 -1.334000 1.486000 
1 1 1   26    1   15 o   80.970   0.5390   81.300   0.8129   80.650   0.7081 0.6488000 1.078000 
1 1 1   26    1   16 o   72.780   0.4823   72.830   0.6929   72.740   0.6710 0.8414000E-01 0.9645000 
1 1 1   26    1   17 o   37.400   0.6399   36.740   0.9073   38.050   0.9027 -1.311000 1.280000 
1 1 1   26    1   18 o  149.500   0.7045  149.100   0.9942  149.900   0.9983 -0.8083000 1.409000 
1 1 1   26    1   19 o  124.900   0.6075  124.300   0.8554  125.600   0.8629 -1.261000 1.215000 
1 1 1   26    1   20 o  120.800   0.5903  120.100   0.8290  121.500   0.8407 -1.345000 1.181000 
1 1 1   26    1   21 o   22.710   0.9110   21.730   1.3360   23.700   1.2390 -1.967000 1.822000 
1 1 1   26    1   22 o  111.600   0.5559  112.500   0.7909  110.600   0.7813 1.967000 1.112000 
1 1 1   26    1   23 o   9.0490   1.9390   8.0860   2.8220   10.010   2.6610 -1.927000 3.878000 
1 1 1   26    1   24 o   63.700   0.4540   64.900   0.6412   62.490   0.6431 2.416000 0.9081000 
1 1 1   26    1   25 f   65.070   0.4593   65.460   0.6457   64.690   0.6533 0.7753000 0.9186000 
1 1 1   26    1   26 o   26.760   0.7836   25.740   1.1250   27.790   1.0920 -2.052000 1.567000 
1 1 1   26    1   27 o   28.760   0.7854   28.340   1.0470   29.180   1.1710 -0.8322000 1.571000 
1 1 1   26    1   28 o   50.980   0.4890   50.520   0.6953   51.440   0.6879 -0.9153000 0.9781000 
1 1 1   26    1   29 o   51.930   0.4957   51.330   0.7025   52.530   0.6996 -1.195000 0.9914000 
1 1 1   26    1   30 o   57.910   0.4759   58.260   0.6773   57.560   0.6686 0.7024000 0.9518000 
1 1 1   26    1   31 o   21.480   0.9995   20.110   1.4740   22.850   1.3500 -2.746000 1.999000 
1 1 1   26    1   32 o   10.750   2.1720   13.010   2.7110   8.4880   3.3940 4.517000 4.344000 
1 1 1   26    1   33 o   38.950   0.5926   38.880   0.8407   39.020   0.8354 -0.1374000 1.185000 
1 1 1   26    1   34 o   45.110   0.6488   46.020   0.8828   44.200   0.9510 1.821000 1.298000 
1 1 1   26    1   35 f   33.210   0.7060   32.750   1.0330   33.680   0.9627 -0.9244000 1.412000 
1 1 1   26    1   36 o   37.140   0.6976   38.870   0.8782   35.410   1.0840 3.451000 1.395000 
1 1 1   26    1   37 o   11.630   1.8920   11.740   2.7160   11.520   2.6350 0.2185000 3.785000 
1 1 1   26    1   38 o   54.840   0.5107   55.480   0.7261   54.200   0.7183 1.276000 1.021000 
1 1 1   26    1   39 o   32.750   0.7218   33.270   0.9909   32.230   1.0500 1.040000 1.444000 
1 1 1   26    1   40 o   22.140   1.0530   21.870   1.4850   22.410   1.4940 -0.5360000 2.107000 
1 1 1   26    1   41 o   22.960   1.0240   23.360   1.4160   22.550   1.4790 0.8061000 2.048000 
1 1 1   26    1   42 o   45.670   0.6307   46.590   0.8107   44.760   0.9665 1.823000 1.261000 
1 1 1   26    1   43 o   14.660   1.5990   14.370   2.2860   14.940   2.2370 -0.5636000 3.199000 
1 1 1   26    1   44 o   23.450   0.9223   23.310   1.3650   23.600   1.2410 -0.2934000 1.845000 
1 1 1   26    1   45 o   14.470   1.4910   13.930   2.2960   15.020   1.9020 -1.083000 2.981000 
1 1 1   26    1   46 o   18.020   1.2000   21.300   1.4280   14.750   1.9280 6.553000 2.399000 
1 1 1   26    1   47 o   8.0500   2.0270   7.3390   2.8120   8.7610   2.9210 -1.422000 4.054000 
1 1 1   26    1   48 o   15.740   1.3040   17.340   1.5200   14.130   2.1200 3.219000 2.608000 
1 1 1   26    1   49 o   17.010   1.1820   16.030   1.6710   18.000   1.6730 -1.976000 2.365000 
1 1 1   26    1   50 o   18.740   1.0860   18.980   1.4120   18.500   1.6500 0.4751000 2.172000 
1 1 1   26    1   51 o   19.420   1.2170   21.250   1.4800   17.600   1.9330 3.643000 2.434000 
1 1 1   26    1   52 o   7.4450   1.7780   10.120   2.7790   4.7700   2.2190 5.348000 3.556000 
1 1 1   26    1   53 o   7.7080   1.8940   8.4350   2.6810   6.9810   2.6770 1.454000 3.788000 
1 1 1   26    1   54 o   5.3060   1.6320   6.2810   2.5360   4.3310   2.0550 1.950000 3.264000 
1 1 1   26    1   55 o   11.910   1.3880   13.240   1.8090   10.580   2.1060 2.659000 2.776000 
1 1 1   26    1   56 o   6.9650   1.7580   5.4950   2.4570   8.4350   2.5150 -2.939000 3.516000 
1 1 1   26    1   57 o   6.9460   1.9070   6.9710   2.8200   6.9210   2.5690 0.5011000E-01 3.815000 
1 1 1   26    1   58 o   5.5610   1.7590   5.8400   2.6660   5.2830   2.2960 0.5564000 3.518000 
1 1 1   26    2    0 o   34.260   0.9828   34.260   0.9828   34.260   0.9828 0.000000 0.000000 
1 1 1   26    2    1 o  173.800   0.8095  173.100   1.1400  174.500   1.1490 -1.348000 1.619000 
1 1 1   26    2    2 o  164.900   0.7713  165.800   1.0970  163.900   1.0840 1.962000 1.543000 
1 1 1   26    2    3 o   77.360   0.4933   77.120   0.6975   77.600   0.6979 -0.4869000 0.9867000 
1 1 1   26    2    4 o   34.120   0.7148   33.360   1.0050   34.870   1.0170 -1.512000 1.430000 
1 1 1   26    2    5 o   79.170   0.4981   78.740   0.6994   79.600   0.7094 -0.8637000 0.9962000 
1 1 1   26    2    6 o   92.800   0.5220   92.680   0.7368   92.920   0.7396 -0.2368000 1.044000 
1 1 1   26    2    7 o   77.460   0.5405   78.470   0.8196   76.450   0.7048 2.024000 1.081000 
1 1 1   26    2    8 o   81.730   0.4996   82.210   0.7059   81.250   0.7071 0.9619000 0.9991000 
1 1 1   26    2    9 o   44.360   0.5836   44.580   0.8207   44.140   0.8300 0.4331000 1.167000 
1 1 1   26    2   10 o  108.200   0.5619  107.800   0.7949  108.700   0.7944 -0.9231000 1.124000 
1 1 1   26    2   11 o  183.800   0.8503  183.900   1.2040  183.600   1.2010 0.3350000 1.701000 
1 1 1   26    2   12 f  234.800   1.0670  234.100   1.5050  235.400   1.5130 -1.304000 2.134000 
1 1 1   26    2   13 o  100.800   0.5444  101.000   0.7721  100.600   0.7676 0.3819000 1.089000 
1 1 1   26    2   14 o  124.200   0.6150  123.900   0.8656  124.600   0.8739 -0.6680000 1.230000 
1 1 1   26    2   15 o   55.810   0.5952   55.180   0.9621   56.440   0.7008 -1.254000 1.190000 
1 1 1   26    2   16 o   58.740   0.4987   59.330   0.7105   58.140   0.7000 1.191000 0.9974000 
1 1 1   26    2   17 o   47.780   0.5407   47.950   0.7725   47.620   0.7569 0.3289000 1.081000 
1 1 1   26    2   18 f   36.630   0.6270   35.780   0.8951   37.470   0.8783 -1.691000 1.254000 
1 1 1   26    2   19 f   85.490   0.4842   85.560   0.6837   85.430   0.6857 0.1291000 0.9683000 
1 1 1   26    2   20 o   22.850   0.9102   22.360   1.3340   23.350   1.2380 -0.9887000 1.820000 
1 1 1   26    2   21 o   48.710   0.5086   48.030   0.7165   49.390   0.7220 -1.354000 1.017000 
1 1 1   26    2   22 o   69.640   0.4562   69.590   0.6384   69.680   0.6519 -0.9412000E-01 0.9124000 
1 1 1   26    2   23 o   55.100   0.4721   54.950   0.6641   55.260   0.6713 -0.3129000 0.9443000 
1 1 1   26    2   24 o   63.880   0.4570   65.070   0.6364   62.690   0.6561 2.383000 0.9140000 
1 1 1   26    2   25 o   32.800   0.6513   32.830   0.9068   32.770   0.9352 0.6084000E-01 1.303000 
1 1 1   26    2   26 o   11.540   1.7870   10.620   2.7300   12.460   2.3080 -1.843000 3.575000 
1 1 1   26    2   27 o   49.770   0.6750   50.410   0.8177   49.130   1.0740 1.276000 1.350000 
1 1 1   26    2   28 f   70.750   0.4660   70.240   0.6505   71.270   0.6673 -1.031000 0.9319000 
1 1 1   26    2   29 o   58.250   0.4777   58.240   0.6785   58.270   0.6725 -0.3320000E-01 0.9553000 
1 1 1   26    2   30 o   51.400   0.4972   50.970   0.6921   51.830   0.7139 -0.8645000 0.9944000 
1 1 1   26    2   31 o   81.680   0.4853   82.130   0.6857   81.230   0.6869 0.8998000 0.9705000 
1 1 1   26    2   32 o   27.730   0.8518   29.030   1.0660   26.420   1.3290 2.609000 1.704000 
1 1 1   26    2   33 o   48.110   0.5264   48.580   0.7328   47.650   0.7560 0.9327000 1.053000 
1 1 1   26    2   34 o   38.920   0.6051   39.250   0.8447   38.580   0.8667 0.6690000 1.210000 
1 1 1   26    2   35 o   42.110   0.5763   42.440   0.8137   41.790   0.8162 0.6513000 1.153000 
1 1 1   26    2   36 o   24.230   0.9274   23.050   1.3610   25.400   1.2600 -2.349000 1.855000 
1 1 1   26    2   37 o   42.020   0.5846   42.310   0.8297   41.740   0.8239 0.5679000 1.169000 
1 1 1   26    2   38 o   12.740   1.7810   12.740   2.5320   12.730   2.5060 0.1064000E-01 3.562000 
1 1 1   26    2   39 o   25.170   0.8966   25.440   1.2670   24.910   1.2690 0.5220000 1.793000 
1 1 1   26    2   40 o   30.210   0.7871   30.260   1.1030   30.160   1.1230 0.1082000 1.574000 
1 1 1   26    2   41 o   23.610   1.0020   23.560   1.4260   23.660   1.4090 -0.1002000 2.005000 
1 1 1   26    2   42 o   24.450   1.0330   25.140   1.4740   23.760   1.4490 1.375000 2.067000 
1 1 1   26    2   43 o   35.450   0.6709   34.680   0.9916   36.220   0.9041 -1.540000 1.342000 
1 1 1   26    2   44 o   8.6580   2.0550   8.3990   2.9550   8.9170   2.8570 -0.5183000 4.110000 
1 1 1   26    2   45 o   14.910   1.5220   14.580   2.1820   15.240   2.1230 -0.6558000 3.044000 
1 1 1   26    2   46 o   13.570   1.6600   15.060   2.0340   12.080   2.6240 2.975000 3.320000 
1 1 1   26    2   47 f   5.5530   1.7620   5.7810   2.5440   5.3240   2.4390 0.4567000 3.524000 
1 1 1   26    2   48 o   8.2220   2.0160   8.2280   2.8240   8.2150   2.8780 0.1245000E-01 4.032000 
1 1 1   26    2   49 o   33.540   0.6560   33.630   0.9205   33.460   0.9349 0.1759000 1.312000 
1 1 1   26    2   50 o   8.0950   1.9270   6.4180   2.6200   9.7720   2.8280 -3.354000 3.855000 
1 1 1   26    2   51 o   11.760   1.6620   9.0020   2.6410   14.510   2.0190 -5.510000 3.324000 
1 1 1   26    2   52 o   7.2520   1.7870   8.6490   2.5200   5.8540   2.5330 2.795000 3.573000 
1 1 1   26    2   53 o   5.9820   1.7680   6.7750   2.6340   5.1880   2.3590 1.587000 3.536000 
1 1 1   26    2   54 o   4.2940   1.4520   3.7070   1.8580   4.8810   2.2320 -1.174000 2.904000 
1 1 1   26    2   55 o   10.010   1.8480   7.8120   2.8220   12.200   2.3880 -4.392000 3.697000 
1 1 1   26    2   56 o   8.8060   1.9980   10.630   3.0890   6.9840   2.5340 3.645000 3.996000 
1 1 1   26    2   57 o   7.0030   1.9950   8.2780   3.1890   5.7290   2.3990 2.549000 3.991000 
1 1 1   26    2   58 o   10.110   1.8850   10.360   2.9270   9.8670   2.3770 0.4876000 3.771000 
1 1 1   26    3    0 o   21.140   1.5720   21.140   1.5720   21.140   1.5720 0.000000 0.000000 
1 1 1   26    3    1 o  135.700   0.6575  135.600   0.9284  135.800   0.9312 -0.2145000 1.315000 
1 1 1   26    3    2 o  179.600   0.8317  179.600   1.1760  179.500   1.1760 0.1007000 1.663000 
1 1 1   26    3    3 o  152.600   0.7234  152.200   1.0210  153.000   1.0250 -0.8617000 1.447000 
1 1 1   26    3    4 o   90.280   0.5190   90.200   0.7312   90.370   0.7367 -0.1723000 1.038000 
1 1 1   26    3    5 o   68.240   0.4952   68.860   0.7024   67.610   0.6984 1.243000 0.9905000 
1 1 1   26    3    6 o  129.000   0.6317  129.900   0.9008  128.000   0.8858 1.852000 1.263000 
1 1 1   26    3    7 o  212.500   0.9716  212.800   1.3760  212.300   1.3720 0.5559000 1.943000 
1 1 1   26    3    8 o   81.700   0.5036   81.500   0.7132   81.900   0.7112 -0.3968000 1.007000 
1 1 1   26    3    9 o  100.200   0.5406  100.400   0.7672  100.100   0.7619 0.3235000 1.081000 
1 1 1   26    3   10 o  116.100   0.5897  115.400   0.8327  116.800   0.8352 -1.445000 1.179000 
1 1 1   26    3   11 o   88.210   0.5117   88.310   0.7257   88.110   0.7217 0.1941000 1.023000 
1 1 1   26    3   12 o  254.900   1.1550  255.200   1.6360  254.700   1.6320 0.5098000 2.310000 
1 1 1   26    3   13 o  116.900   0.5893  116.800   0.8322  117.100   0.8346 -0.2667000 1.179000 
1 1 1   26    3   14 o   36.450   0.7237   37.520   0.9104   35.390   1.1250 2.123000 1.447000 
1 1 1   26    3   15 o   63.260   0.5902   64.170   0.7082   62.340   0.9443 1.833000 1.180000 
1 1 1   26    3   16 o   23.870   0.9556   22.880   1.4020   24.850   1.2990 -1.974000 1.911000 
1 1 1   26    3   17 o  142.500   0.6780  142.600   0.9589  142.300   0.9589 0.2906000 1.356000 
1 1 1   26    3   18 o   57.160   0.4888   57.090   0.6990   57.220   0.6833 -0.1216000 0.9775000 
1 1 1   26    3   19 o   38.760   0.5895   38.620   0.8265   38.900   0.8408 -0.2811000 1.179000 
1 1 1   26    3   20 o   99.850   0.5196  100.100   0.7381   99.630   0.7315 0.4273000 1.039000 
1 1 1   26    3   21 o   64.450   0.4650   63.760   0.6550   65.140   0.6601 -1.379000 0.9299000 
1 1 1   26    3   22 o   44.650   0.5233   44.290   0.7376   45.000   0.7424 -0.7097000 1.047000 
1 1 1   26    3   23 o   31.040   0.6976   31.980   0.9711   30.090   1.0020 1.891000 1.395000 
1 1 1   26    3   24 o   55.000   0.4783   54.770   0.6763   55.220   0.6765 -0.4465000 0.9566000 
1 1 1   26    3   25 o   20.370   1.0020   21.220   1.3380   19.520   1.4930 1.704000 2.005000 
1 1 1   26    3   26 o   44.040   0.5324   43.500   0.7388   44.570   0.7667 -1.069000 1.065000 
1 1 1   26    3   27 o   80.070   0.5513   78.240   0.7732   81.900   0.7861 -3.660000 1.103000 
1 1 1   26    3   28 o   44.960   0.5296   43.540   0.7623   46.390   0.7354 -2.843000 1.059000 
1 1 1   26    3   29 o   60.390   0.4765   60.590   0.6681   60.200   0.6797 0.3951000 0.9531000 
1 1 1   26    3   30 o   22.600   0.9428   20.700   1.4140   24.500   1.2470 -3.804000 1.886000 
1 1 1   26    3   31 o   78.660   0.4803   78.740   0.6767   78.590   0.6819 0.1462000 0.9606000 
1 1 1   26    3   32 o   80.260   0.5243   80.010   0.7860   80.520   0.6940 -0.5160000 1.049000 
1 1 1   26    3   33 o   55.550   0.4952   55.890   0.6973   55.210   0.7033 0.6843000 0.9904000 
1 1 1   26    3   34 o   33.950   0.6730   34.230   0.9410   33.670   0.9624 0.5565000 1.346000 
1 1 1   26    3   35 o   11.280   1.9670   13.320   2.6330   9.2420   2.9230 4.079000 3.934000 
1 1 1   26    3   36 o   13.560   1.6860   11.320   2.7250   15.800   1.9870 -4.479000 3.372000 
1 1 1   26    3   37 o   27.080   0.8365   26.000   1.2160   28.160   1.1490 -2.157000 1.673000 
1 1 1   26    3   38 o   12.570   1.8420   13.650   2.3750   11.500   2.8160 2.153000 3.684000 
1 1 1   26    3   39 o   49.370   0.5515   49.150   0.7810   49.590   0.7789 -0.4435000 1.103000 
1 1 1   26    3   40 o   23.120   0.9616   22.650   1.4630   23.590   1.2480 -0.9336000 1.923000 
1 1 1   26    3   41 o   62.050   0.4877   61.700   0.7254   62.400   0.6520 -0.7070000 0.9754000 
1 1 1   26    3   42 o   25.060   0.8958   25.680   1.2910   24.440   1.2420 1.245000 1.792000 
1 1 1   26    3   43 o   37.180   0.6778   37.260   0.9486   37.100   0.9684 0.1660000 1.356000 
1 1 1   26    3   44 o   15.180   1.5750   17.200   1.8270   13.160   2.5660 4.042000 3.151000 
1 1 1   26    3   45 o   21.530   1.0520   21.470   1.4460   21.590   1.5290 -0.1127000 2.105000 
1 1 1   26    3   46 o   13.010   1.7550   13.940   2.2700   12.080   2.6760 1.856000 3.509000 
1 1 1   26    3   47 o   5.3960   1.7410   5.3440   2.4330   5.4470   2.4910 -0.1029000 3.482000 
1 1 1   26    3   48 o   27.000   0.7938   27.030   1.1060   26.970   1.1390 0.5835000E-01 1.588000 
1 1 1   26    3   49 o   21.900   0.9608   22.350   1.2990   21.440   1.4160 0.9136000 1.922000 
1 1 1   26    3   50 o   22.450   0.9365   21.160   1.3720   23.740   1.2760 -2.579000 1.873000 
1 1 1   26    3   51 o   25.220   0.8801   24.670   1.3160   25.780   1.1690 -1.117000 1.760000 
1 1 1   26    3   52 o   9.9330   1.7560   6.4520   2.7950   13.410   2.1270 -6.962000 3.513000 
1 1 1   26    3   53 o   7.3770   1.9160   8.8600   2.8870   5.8930   2.5200 2.967000 3.832000 
1 1 1   26    3   54 o   17.660   1.1930   16.420   1.9740   18.900   1.3400 -2.485000 2.386000 
1 1 1   26    3   55 o   15.560   1.4510   11.910   2.5940   19.220   1.3030 -7.305000 2.902000 
1 1 1   26    3   56 o   8.5110   1.9400   8.5120   2.9410   8.5110   2.5300 0.6628000E-03 3.879000 
1 1 1   26    3   57 o   13.210   1.6720   11.600   2.9090   14.820   1.6480 -3.219000 3.344000 
1 1 1   26    3   58 o   8.1410   1.8180   7.9390   2.6020   8.3440   2.5400 -0.4050000 3.636000 
1 1 1   26    4    0 o  222.900   1.4370  222.900   1.4370  222.900   1.4370 0.000000 0.000000 
1 1 1   26    4    1 o   36.770   0.6812   36.910   0.9493   36.630   0.9772 0.2802000 1.362000 
1 1 1   26    4    2 o  139.000   0.6687  139.200   0.9468  138.900   0.9444 0.3109000 1.337000 
1 1 1   26    4    3 o   76.380   0.4978   76.520   0.6985   76.240   0.7095 0.2757000 0.9957000 
1 1 1   26    4    4 o  101.500   0.5435  101.400   0.7672  101.600   0.7700 -0.2011000 1.087000 
1 1 1   26    4    5 o   74.740   0.4977   75.340   0.7187   74.130   0.6886 1.212000 0.9953000 
1 1 1   26    4    6 o  150.300   0.7142  150.700   1.0150  149.800   1.0050 0.9575000 1.428000 
1 1 1   26    4    7 o   19.660   1.2270   19.750   1.7740   19.560   1.6960 0.1877000 2.454000 
1 1 1   26    4    8 o   68.800   0.5008   68.830   0.7153   68.780   0.7010 0.4305000E-01 1.002000 
1 1 1   26    4    9 o  139.400   0.6715  139.500   0.9508  139.200   0.9485 0.3136000 1.343000 
1 1 1   26    4   10 o  184.000   0.8511  183.700   1.2030  184.200   1.2040 -0.5427000 1.702000 
1 1 1   26    4   11 o  199.300   0.9159  199.400   1.2970  199.100   1.2940 0.2143000 1.832000 
1 1 1   26    4   12 o  107.000   0.6017  108.000   0.7981  106.000   0.9005 2.043000 1.203000 
1 1 1   26    4   13 o  139.800   0.6723  140.100   0.9532  139.500   0.9484 0.6447000 1.345000 
1 1 1   26    4   14 o  133.900   0.6990  135.800   0.9273  132.000   1.0460 3.792000 1.398000 
1 1 1   26    4   15 o   4.4060   2.1800  ?   ?    4.4060   2.1800      ?      ? 
1 1 1   26    4   16 o   67.610   0.4803   67.850   0.6790   67.370   0.6795 0.4813000 0.9606000 
1 1 1   26    4   17 o  124.500   0.6104  124.200   0.8605  124.900   0.8661 -0.6775000 1.221000 
1 1 1   26    4   18 o   66.840   0.4706   67.260   0.6725   66.420   0.6584 0.8409000 0.9411000 
1 1 1   26    4   19 o   27.580   0.7774   26.310   1.1410   28.860   1.0570 -2.552000 1.555000 
1 1 1   26    4   20 o  122.200   0.5967  122.800   0.8463  121.600   0.8414 1.222000 1.193000 
1 1 1   26    4   21 o   55.820   0.4735   55.820   0.6694   55.820   0.6698 -0.1808000E-02 0.9470000 
1 1 1   26    4   22 o  114.700   0.5664  114.700   0.8019  114.700   0.8001 0.2087000E-01 1.133000 
1 1 1   26    4   23 o   80.200   0.4696   79.910   0.6656   80.500   0.6627 -0.5810000 0.9393000 
1 1 1   26    4   24 o   15.950   1.4150   15.780   2.1990   16.110   1.7820 -0.3286000 2.831000 
1 1 1   26    4   25 o   80.780   0.4716   80.890   0.6652   80.680   0.6687 0.2194000 0.9432000 
1 1 1   26    4   26 o   12.330   1.6870   11.680   2.4380   12.980   2.3340 -1.297000 3.375000 
1 1 1   26    4   27 o   51.050   0.4996   51.380   0.6959   50.720   0.7169 0.6591000 0.9992000 
1 1 1   26    4   28 o   87.810   0.4940   87.230   0.6968   88.380   0.7005 -1.150000 0.9880000 
1 1 1   26    4   29 o   28.490   0.7719   28.620   1.0750   28.350   1.1080 0.2735000 1.544000 
1 1 1   26    4   30 o   32.610   0.6887   31.630   1.0040   33.600   0.9429 -1.962000 1.377000 
1 1 1   26    4   31 o   25.760   0.8389   24.800   1.1960   26.720   1.1770 -1.921000 1.678000 
1 1 1   26    4   32 o   22.710   1.0920   21.470   1.4620   23.960   1.6240 -2.494000 2.185000 
1 1 1   26    4   33 o   39.960   0.5950   39.920   0.8376   40.000   0.8452 -0.8188000E-01 1.190000 
1 1 1   26    4   34 o   36.430   0.6449   36.500   0.8988   36.370   0.9251 0.1339000 1.290000 
1 1 1   26    4   35 o   21.870   1.0920   20.490   1.7130   23.250   1.3540 -2.763000 2.183000 
1 1 1   26    4   36 o   29.710   0.7709   30.450   1.0680   28.970   1.1120 1.481000 1.542000 
1 1 1   26    4   37 o   14.120   1.6680   12.190   2.6210   16.040   2.0640 -3.851000 3.336000 
1 1 1   26    4   38 o   77.050   0.4735   77.460   0.7004   76.640   0.6373 0.8194000 0.9469000 
1 1 1   26    4   39 o   37.330   0.6319   37.120   0.9369   37.530   0.8482 -0.4077000 1.264000 
1 1 1   26    4   40 o   27.430   0.8154   28.720   1.1510   26.140   1.1550 2.580000 1.631000 
1 1 1   26    4   41 o   33.070   0.7549   31.860   1.0900   34.280   1.0450 -2.420000 1.510000 
1 1 1   26    4   42 o   38.090   0.7157   38.970   1.0350   37.210   0.9891 1.752000 1.431000 
1 1 1   26    4   43 o   46.080   0.7341   42.890   0.8541   49.270   1.1940 -6.380000 1.468000 
1 1 1   26    4   44 o   30.750   0.7688   31.620   1.0330   29.880   1.1390 1.743000 1.538000 
1 1 1   26    4   45 o   17.800   1.2520   18.270   1.6620   17.320   1.8740 0.9463000 2.505000 
1 1 1   26    4   46 o   12.730   1.7770   15.730   2.0150   9.7340   2.9270 5.995000 3.553000 
1 1 1   26    4   47 o   21.350   1.0310   22.880   1.3190   19.820   1.5840 3.066000 2.061000 
1 1 1   26    4   48 o   22.320   0.9536   21.920   1.3490   22.720   1.3480 -0.8003000 1.907000 
1 1 1   26    4   49 o   15.910   1.5590   15.830   2.4320   15.980   1.9510 -0.1442000 3.118000 
1 1 1   26    4   50 o   8.4430   2.1710   8.2520   3.1880   8.6340   2.9500 -0.3822000 4.343000 
1 1 1   26    4   51 o   35.370   0.7333   35.010   1.1600   35.720   0.8972 -0.7077000 1.467000 
1 1 1   26    4   52 o   5.2490   1.7320   6.2930   2.7990   4.2050   2.0410 2.088000 3.464000 
1 1 1   26    4   53 o   12.400   1.5860   12.320   2.2270   12.490   2.2580 -0.1744000 3.171000 
1 1 1   26    4   54 o   16.560   1.2970   17.010   2.0370   16.120   1.6070 0.8927000 2.594000 
1 1 1   26    4   55 o   15.900   1.4410   14.550   2.1710   17.240   1.8950 -2.687000 2.882000 
1 1 1   26    4   56 o   8.3400   1.9570   9.7100   2.9330   6.9700   2.5920 2.740000 3.915000 
1 1 1   26    4   57 o   20.470   0.8753   20.270   1.2760   20.680   1.1990 -0.4132000 1.751000 
1 1 1   26    4   58 o   15.100   1.2210   17.550   1.4520   12.660   1.9640 4.891000 2.443000 
1 1 1   26    5    0 o  324.600   2.0640  324.600   2.0640  324.600   2.0640 0.000000 0.000000 
1 1 1   26    5    1 o   79.120   0.5103   79.620   0.7230   78.610   0.7205 1.015000 1.021000 
1 1 1   26    5    2 f   85.810   0.5061   85.520   0.7166   86.100   0.7150 -0.5775000 1.012000 
1 1 1   26    5    3 o  176.100   0.8192  176.000   1.1570  176.300   1.1600 -0.2693000 1.638000 
1 1 1   26    5    4 o  131.800   0.6447  131.300   0.9073  132.400   0.9163 -1.115000 1.289000 
1 1 1   26    5    5 o   67.370   0.5721   67.330   0.8162   67.420   0.8018 -0.8873000E-01 1.144000 
1 1 1   26    5    6 o  143.800   0.6882  143.800   0.9751  143.700   0.9715 0.9286000E-01 1.376000 
1 1 1   26    5    7 o  207.000   0.9485  207.700   1.3460  206.300   1.3370 1.472000 1.897000 
1 1 1   26    5    8 o   43.080   0.6077   43.570   0.8527   42.590   0.8660 0.9835000 1.215000 
1 1 1   26    5    9 o  116.000   0.5888  115.800   0.8323  116.300   0.8330 -0.5374000 1.178000 
1 1 1   26    5   10 o  172.900   0.8054  173.700   1.1450  172.100   1.1330 1.557000 1.611000 
1 1 1   26    5   11 o  141.500   0.6811  141.900   0.9671  141.100   0.9593 0.8501000 1.362000 
1 1 1   26    5   12 f  126.000   0.6205  126.200   0.8771  125.700   0.8780 0.5527000 1.241000 
1 1 1   26    5   13 o  123.500   0.6111  123.800   0.8651  123.200   0.8633 0.6070000 1.222000 
1 1 1   26    5   14 o  102.300   0.5433  102.500   0.7644  102.000   0.7723 0.5254000 1.087000 
1 1 1   26    5   15 o   97.280   0.5249   96.830   0.7387   97.730   0.7460 -0.9052000 1.050000 
1 1 1   26    5   16 o   66.800   0.4784   66.960   0.6821   66.640   0.6709 0.3145000 0.9568000 
1 1 1   26    5   17 o   60.850   0.4788   61.450   0.6653   60.250   0.6887 1.206000 0.9575000 
1 1 1   26    5   18 o   71.330   0.4713   71.370   0.6675   71.300   0.6656 0.7510000E-01 0.9426000 
1 1 1   26    5   19 o   14.700   1.4890   16.030   1.8560   13.370   2.3280 2.660000 2.977000 
1 1 1   26    5   20 o  105.100   0.5368  104.400   0.7548  105.900   0.7636 -1.475000 1.074000 
1 1 1   26    5   21 o   76.700   0.4673   76.130   0.6567   77.280   0.6649 -1.146000 0.9345000 
1 1 1   26    5   22 o  122.200   0.5946  122.700   0.8441  121.700   0.8377 0.9226000 1.189000 
1 1 1   26    5   23 o   46.000   0.5434   46.030   0.8214   45.970   0.7115 0.6568000E-01 1.087000 
1 1 1   26    5   24 o   6.1430   1.8340   5.4600   2.4530   6.8260   2.7280 -1.366000 3.668000 
1 1 1   26    5   25 o   94.570   0.5057   94.690   0.7144   94.460   0.7161 0.2271000 1.011000 
1 1 1   26    5   26 o   45.840   0.5542   45.140   0.8402   46.540   0.7229 -1.401000 1.108000 
1 1 1   26    5   27 o   28.650   0.7395   29.350   1.0140   27.950   1.0770 1.392000 1.479000 
1 1 1   26    5   28 o   96.160   0.5170   96.070   0.7341   96.250   0.7281 -0.1807000 1.034000 
1 1 1   26    5   29 o   25.310   0.8541   26.070   1.2030   24.540   1.2130 1.529000 1.708000 
1 1 1   26    5   30 o   15.810   1.3150   14.400   1.9940   17.230   1.7170 -2.825000 2.631000 
1 1 1   26    5   31 o   99.930   0.5316   99.650   0.7506  100.200   0.7529 -0.5696000 1.063000 
1 1 1   26    5   32 o   21.720   1.2170   20.770   1.7490   22.670   1.6930 -1.897000 2.435000 
1 1 1   26    5   33 o   33.480   0.6894   32.990   0.9791   33.970   0.9709 -0.9831000 1.379000 
1 1 1   26    5   34 o   20.300   1.0960   21.010   1.4610   19.590   1.6340 1.422000 2.192000 
1 1 1   26    5   35 o   73.470   0.4907   73.060   0.6941   73.890   0.6937 -0.8256000 0.9813000 
1 1 1   26    5   36 o   33.920   0.6711   33.700   1.0020   34.140   0.8933 -0.4400000 1.342000 
1 1 1   26    5   37 o   74.570   0.4714   74.630   0.6927   74.520   0.6397 0.1134000 0.9428000 
1 1 1   26    5   38 o   62.400   0.5351   61.550   0.7970   63.250   0.7141 -1.704000 1.070000 
1 1 1   26    5   39 o   22.400   1.0320   23.230   1.3970   21.570   1.5210 1.656000 2.065000 
1 1 1   26    5   40 o   37.890   0.6721   38.120   0.9325   37.660   0.9681 0.4590000 1.344000 
1 1 1   26    5   41 o   59.650   0.5166   59.650   0.7187   59.640   0.7424 0.8720000E-02 1.033000 
1 1 1   26    5   42 o   26.520   0.9175   27.400   1.2330   25.640   1.3590 1.757000 1.835000 
1 1 1   26    5   43 o   70.130   0.4985   69.500   0.6957   70.750   0.7143 -1.243000 0.9971000 
1 1 1   26    5   44 o   10.260   2.0060   11.890   2.6340   8.6200   3.0250 3.274000 4.011000 
1 1 1   26    5   45 o   21.020   1.0750   21.910   1.3940   20.130   1.6370 1.774000 2.151000 
1 1 1   26    5   46 o   36.630   0.6454   36.050   0.9071   37.220   0.9182 -1.176000 1.291000 
1 1 1   26    5   47 o   24.280   1.0570   25.540   1.5690   23.020   1.4170 2.520000 2.114000 
1 1 1   26    5   48 o   13.230   1.9250   13.660   2.9780   12.790   2.4400 0.8708000 3.850000 
1 1 1   26    5   49 f   38.100   0.7301   38.800   1.0840   37.400   0.9790 1.403000 1.460000 
1 1 1   26    5   50 o   13.810   1.8240   13.250   2.9390   14.370   2.1620 -1.114000 3.648000 
1 1 1   26    5   51 o   23.610   1.8130   14.490   3.3930   32.720   1.2770 -18.24000 3.625000 
1 1 1   26    5   52 o   6.7710   2.0140   7.5010   3.0130   6.0410   2.6740 1.461000 4.028000 
1 1 1   26    5   53 o   17.700   1.4530   15.820   2.5420   19.580   1.4080 -3.757000 2.906000 
1 1 1   26    5   54 o   9.4210   2.1150   8.8880   3.3910   9.9530   2.5300 -1.065000 4.231000 
1 1 1   26    5   55 o   11.680   1.8980   13.860   2.3390   9.5130   2.9900 4.344000 3.796000 
1 1 1   26    5   56 o   8.1020   1.7830   9.6930   2.4770   6.5120   2.5660 3.180000 3.566000 
1 1 1   26    5   57 o   17.040   1.0550   17.010   1.5500   17.060   1.4330 -0.5341000E-01 2.111000 
1 1 1   26    5   58 o   5.7540   1.7190   6.0300   2.4960   5.4780   2.3650 0.5525000 3.438000 
1 1 1   26    6    0 o  249.100   1.5990  249.100   1.5990  249.100   1.5990 0.000000 0.000000 
1 1 1   26    6    1 o  172.200   0.8047  171.400   1.1330  173.000   1.1440 -1.597000 1.609000 
1 1 1   26    6    2 o   32.490   0.7593   33.630   1.0650   31.360   1.0830 2.271000 1.519000 
1 1 1   26    6    3 o  285.800   1.2900  285.900   1.8250  285.700   1.8240 0.1356000 2.580000 
1 1 1   26    6    4 o  199.500   0.9175  199.400   1.2970  199.600   1.2990 -0.1897000 1.835000 
1 1 1   26    6    5 o   22.230   1.0950   22.550   1.5200   21.900   1.5770 0.6518000 2.190000 
1 1 1   26    6    6 o  107.300   0.5600  107.400   0.7953  107.200   0.7888 0.2664000 1.120000 
1 1 1   26    6    7 o  175.900   0.8186  175.900   1.1590  175.800   1.1560 0.1115000 1.637000 
1 1 1   26    6    8 o  112.100   0.5772  112.500   0.8185  111.800   0.8139 0.6998000 1.154000 
1 1 1   26    6    9 o   34.240   0.7312   34.520   1.0420   33.960   1.0260 0.5619000 1.462000 
1 1 1   26    6   10 o   95.360   0.5293   95.280   0.7471   95.440   0.7501 -0.1597000 1.059000 
1 1 1   26    6   11 o   15.200   1.6220   13.930   2.4780   16.470   2.0930 -2.542000 3.244000 
1 1 1   26    6   12 o  137.000   0.6615  137.600   0.9382  136.500   0.9328 1.169000 1.323000 
1 1 1   26    6   13 o   48.910   0.7023   49.290   1.0910   48.540   0.8851 0.7533000 1.405000 
1 1 1   26    6   14 o   14.810   1.7740   13.420   2.6390   16.190   2.3710 -2.772000 3.547000 
1 1 1   26    6   15 o   73.160   0.4815   73.590   0.6763   72.730   0.6856 0.8590000 0.9630000 
1 1 1   26    6   16 o   72.450   0.4820   72.210   0.6759   72.680   0.6875 -0.4698000 0.9641000 
1 1 1   26    6   17 o   31.720   0.7155   32.270   0.9931   31.180   1.0300 1.089000 1.431000 
1 1 1   26    6   18 o   66.640   0.4672   66.270   0.6516   67.010   0.6698 -0.7339000 0.9345000 
1 1 1   26    6   19 o   64.870   0.4672   64.250   0.6632   65.490   0.6581 -1.239000 0.9344000 
1 1 1   26    6   20 o  108.900   0.5502  108.600   0.7750  109.200   0.7811 -0.5749000 1.100000 
1 1 1   26    6   21 o   81.640   0.4769   81.530   0.6707   81.750   0.6782 -0.2227000 0.9538000 
1 1 1   26    6   22 o   60.220   0.4653   60.400   0.6633   60.040   0.6527 0.3579000 0.9306000 
1 1 1   26    6   23 o   16.000   1.3020   15.500   1.8930   16.500   1.7890 -1.000000 2.604000 
1 1 1   26    6   24 o   46.270   0.5118   46.350   0.7160   46.180   0.7315 0.1630000 1.024000 
1 1 1   26    6   25 o  113.200   0.5661  113.400   0.8022  113.000   0.7990 0.3651000 1.132000 
1 1 1   26    6   26 o   21.060   1.0180   22.910   1.3000   19.210   1.5660 3.699000 2.036000 
1 1 1   26    6   27 o   59.260   0.5065   59.670   0.7610   58.840   0.6685 0.8352000 1.013000 
1 1 1   26    6   28 o   91.500   0.5061   91.860   0.7202   91.140   0.7113 0.7151000 1.012000 
1 1 1   26    6   29 o   21.660   0.9831   22.400   1.3080   20.910   1.4680 1.489000 1.966000 
1 1 1   26    6   30 o   18.890   1.0970   18.150   1.6160   19.630   1.4850 -1.482000 2.195000 
1 1 1   26    6   31 o   79.840   0.4909   79.810   0.6951   79.860   0.6935 -0.5077000E-01 0.9819000 
1 1 1   26    6   32 o   54.920   0.5001   54.750   0.6961   55.090   0.7183 -0.3309000 1.000000 
1 1 1   26    6   33 o  110.900   0.5399  111.200   0.8052  110.600   0.7194 0.5479000 1.080000 
1 1 1   26    6   34 o   40.410   0.6420   38.830   0.9730   41.980   0.8377 -3.149000 1.284000 
1 1 1   26    6   35 o   71.800   0.6141   70.670   0.9348   72.920   0.7965 -2.241000 1.228000 
1 1 1   26    6   36 o   12.570   1.8230   14.760   2.2090   10.380   2.9000 4.378000 3.646000 
1 1 1   26    6   37 o   43.750   0.5868   42.080   0.8418   45.420   0.8177 -3.334000 1.174000 
1 1 1   26    6   38 f   8.5540   2.0810   9.6120   2.9570   7.4960   2.9290 2.116000 4.162000 
1 1 1   26    6   39 o   14.360   1.6750   16.360   2.0120   12.350   2.6770 4.012000 3.349000 
1 1 1   26    6   40 o   38.260   0.6617   39.050   0.9100   37.460   0.9609 1.588000 1.323000 
1 1 1   26    6   41 o   53.720   0.5383   54.000   0.7618   53.450   0.7608 0.5447000 1.077000 
1 1 1   26    6   42 o   5.4410   1.7790   4.7830   2.2910   6.1000   2.7230 -1.317000 3.558000 
1 1 1   26    6   43 o   26.980   0.8911   29.040   1.1230   24.930   1.3840 4.112000 1.782000 
1 1 1   26    6   44 o   32.170   0.8672   31.100   1.3890   33.230   1.0390 -2.128000 1.734000 
1 1 1   26    6   45 o   37.630   0.7556   36.690   1.2120   38.570   0.9033 -1.885000 1.511000 
1 1 1   26    6   46 o   26.260   0.9795   28.670   1.4600   23.840   1.3060 4.823000 1.959000 
1 1 1   26    6   47 o   27.520   0.9451   28.220   1.4610   26.820   1.1990 1.394000 1.890000 
1 1 1   26    6   48 o   44.870   0.5939   44.170   0.8835   45.580   0.7938 -1.412000 1.188000 
1 1 1   26    6   49 o   39.020   0.6974   39.940   1.0690   38.090   0.8959 1.845000 1.395000 
1 1 1   26    6   50 o   9.5600   2.0120   7.9180   2.9900   11.200   2.6930 -3.285000 4.024000 
1 1 1   26    6   51 o   23.840   1.2730   22.830   2.2120   24.850   1.2600 -2.020000 2.546000 
1 1 1   26    6   52 o   6.1390   1.9000   6.4480   2.8320   5.8300   2.5340 0.6181000 3.800000 
1 1 1   26    6   53 o   15.680   1.7220   14.350   3.0270   17.000   1.6440 -2.646000 3.444000 
1 1 1   26    6   54 o   15.150   2.0160   13.600   3.5100   16.700   1.9830 -3.106000 4.031000 
1 1 1   26    6   55 o   9.3120   1.7670   12.280   2.5030   6.3410   2.4950 5.942000 3.534000 
1 1 1   26    6   56 o   7.3920   1.8360   8.0960   2.5710   6.6880   2.6210 1.407000 3.672000 
1 1 1   26    6   57 o   15.210   1.1270   14.210   1.6380   16.210   1.5490 -1.998000 2.254000 
1 1 1   26    6   58 o   6.9350   1.7890   6.5760   2.4590   7.2950   2.5990 -0.7193000 3.578000 
1 1 1   26    7    0 o  104.800   0.9170  104.800   0.9170  104.800   0.9170 0.000000 0.000000 
1 1 1   26    7    1 o  240.200   1.0910  240.400   1.5450  240.100   1.5430 0.3816000 2.183000 
1 1 1   26    7    2 o   84.780   0.5195   84.790   0.7373   84.770   0.7319 0.1885000E-01 1.039000 
1 1 1   26    7    3 o   30.030   0.8174   28.980   1.2100   31.070   1.0990 -2.088000 1.635000 
1 1 1   26    7    4 o  180.700   0.8380  181.300   1.1890  180.000   1.1810 1.297000 1.676000 
1 1 1   26    7    5 o  137.700   0.6671  137.300   0.9400  138.000   0.9468 -0.7221000 1.334000 
1 1 1   26    7    6 o   78.180   0.4988   78.090   0.7017   78.260   0.7091 -0.1748000 0.9976000 
1 1 1   26    7    7 f  156.200   0.7375  155.600   1.0390  156.800   1.0470 -1.241000 1.475000 
1 1 1   26    7    8 o  165.300   0.7748  165.300   1.0940  165.400   1.0980 -0.1728000 1.550000 
1 1 1   26    7    9 o   60.110   0.5145   60.840   0.7084   59.370   0.7464 1.473000 1.029000 
1 1 1   26    7   10 o   71.200   0.5015   71.150   0.7076   71.250   0.7109 -0.9650000E-01 1.003000 
1 1 1   26    7   11 o  142.200   0.6821  143.000   0.9689  141.500   0.9605 1.437000 1.364000 
1 1 1   26    7   12 o  112.400   0.5741  113.200   0.8172  111.700   0.8067 1.455000 1.148000 
1 1 1   26    7   13 o  122.700   0.7013  122.700   0.9909  122.700   0.9927 -0.7195000E-01 1.403000 
1 1 1   26    7   14 o   33.890   0.7147   33.360   1.0130   34.430   1.0090 -1.070000 1.429000 
1 1 1   26    7   15 f   97.170   0.5253   97.690   0.7434   96.660   0.7424 1.025000 1.051000 
1 1 1   26    7   16 o   59.540   0.4961   59.660   0.6946   59.420   0.7085 0.2419000 0.9922000 
1 1 1   26    7   17 o   46.750   0.5889   48.270   0.8886   45.240   0.7729 3.035000 1.178000 
1 1 1   26    7   18 o   83.630   0.4900   83.260   0.6912   84.000   0.6947 -0.7449000 0.9800000 
1 1 1   26    7   19 o   45.280   0.5372   45.130   0.7590   45.430   0.7604 -0.2971000 1.074000 
1 1 1   26    7   20 o   55.150   0.4824   55.090   0.6846   55.220   0.6799 -0.1345000 0.9648000 
1 1 1   26    7   21 o   46.540   0.5126   46.690   0.7131   46.400   0.7364 0.2930000 1.025000 
1 1 1   26    7   22 f   77.990   0.4723   77.590   0.6624   78.380   0.6735 -0.7911000 0.9447000 
1 1 1   26    7   23 o   53.910   0.4801   54.110   0.6770   53.700   0.6809 0.4058000 0.9602000 
1 1 1   26    7   24 o   79.580   0.4748   79.590   0.6734   79.580   0.6696 0.9232000E-02 0.9496000 
1 1 1   26    7   25 o   44.450   0.5413   43.350   0.7750   45.550   0.7560 -2.196000 1.083000 
1 1 1   26    7   26 o   63.700   0.6537   63.900   0.8939   63.510   0.9541 0.3888000 1.307000 
1 1 1   26    7   27 o   91.680   0.5017   90.980   0.7059   92.390   0.7132 -1.408000 1.003000 
1 1 1   26    7   28 o   58.620   0.4682   58.520   0.6614   58.730   0.6630 -0.2062000 0.9365000 
1 1 1   26    7   29 o   71.000   0.4726   71.480   0.6693   70.520   0.6675 0.9545000 0.9452000 
1 1 1   26    7   30 f   16.110   1.2850   14.540   2.0850   17.680   1.5030 -3.135000 2.570000 
1 1 1   26    7   31 o   26.770   0.8168   25.040   1.1870   28.500   1.1220 -3.466000 1.634000 
1 1 1   26    7   32 o   41.090   0.5595   40.820   0.8446   41.370   0.7339 -0.5414000 1.119000 
1 1 1   26    7   33 o   68.940   0.4882   68.850   0.6831   69.040   0.6976 -0.1961000 0.9763000 
1 1 1   26    7   34 o   31.420   0.7410   29.860   1.0820   32.980   1.0120 -3.115000 1.482000 
1 1 1   26    7   35 o   70.920   0.4970   69.850   0.6950   71.990   0.7107 -2.132000 0.9941000 
1 1 1   26    7   36 o   27.480   0.8393   27.090   1.1630   27.860   1.2100 -0.7766000 1.679000 
1 1 1   26    7   37 o   24.320   0.9667   25.090   1.2660   23.550   1.4610 1.542000 1.933000 
1 1 1   26    7   38 o   26.310   0.9187   27.050   1.2110   25.580   1.3820 1.471000 1.837000 
1 1 1   26    7   39 o   16.180   1.4910   16.410   2.0620   15.960   2.1550 0.4495000 2.983000 
1 1 1   26    7   40 o   13.350   1.8150   14.430   2.4000   12.260   2.7230 2.169000 3.629000 
1 1 1   26    7   41 o   20.760   1.3380   21.260   2.0260   20.250   1.7480 1.011000 2.676000 
1 1 1   26    7   42 o   25.790   1.0510   25.860   1.6710   25.720   1.2750 0.1401000 2.101000 
1 1 1   26    7   43 o   21.900   1.2810   21.580   2.0540   22.230   1.5310 -0.6480000 2.562000 
1 1 1   26    7   44 o   25.310   1.0940   26.110   1.7010   24.500   1.3750 1.619000 2.187000 
1 1 1   26    7   45 o   35.930   0.7890   35.730   1.2410   36.120   0.9753 -0.3958000 1.578000 
1 1 1   26    7   46 o   15.220   1.7220   11.780   2.9930   18.660   1.7050 -6.878000 3.444000 
1 1 1   26    7   47 o   17.660   1.3610   17.080   2.1220   18.240   1.7050 -1.162000 2.722000 
1 1 1   26    7   48 o   7.0800   2.0410   6.6200   2.8480   7.5410   2.9250 -0.9207000 4.082000 
1 1 1   26    7   49 o   9.5780   1.9930   13.050   2.9740   6.1020   2.6550 6.953000 3.987000 
1 1 1   26    7   50 o   21.590   1.1550   21.530   1.8320   21.650   1.4080 -0.1213000 2.311000 
1 1 1   26    7   51 o   38.960   0.7491   42.620   0.9972   35.300   1.1180 7.320000 1.498000 
1 1 1   26    7   52 o   7.3490   2.0500   8.0140   3.0770   6.6850   2.7100 1.328000 4.100000 
1 1 1   26    7   53 o   12.460   1.6540   13.200   2.2430   11.720   2.4310 1.485000 3.308000 
1 1 1   26    7   54 o   11.040   1.8700   10.160   3.0140   11.920   2.2160 -1.761000 3.741000 
1 1 1   26    7   55 o   12.230   1.6060   15.560   1.9810   8.8960   2.5280 6.665000 3.211000 
1 1 1   26    7   56 o   8.7550   1.8890   8.4120   2.7210   9.0970   2.6220 -0.6853000 3.779000 
1 1 1   26    7   57 o   6.0520   1.7400   6.1720   2.4340   5.9320   2.4870 0.2399000 3.480000 
1 1 1   26    7   58 f   24.730   2.6960   24.730   2.6960  ?   ?       ?      ? 
1 1 1   26    8    0 o   56.900   0.7299   56.900   0.7299   56.900   0.7299 0.000000 0.000000 
1 1 1   26    8    1 o  146.900   0.7035  146.600   0.9927  147.100   0.9972 -0.5724000 1.407000 
1 1 1   26    8    2 f  192.000   0.8854  192.000   1.2520  192.000   1.2520 -0.3711000E-01 1.771000 
1 1 1   26    8    3 o   94.620   0.5306   95.400   0.7501   93.830   0.7506 1.574000 1.061000 
1 1 1   26    8    4 o   85.190   0.5065   85.260   0.7159   85.110   0.7169 0.1472000 1.013000 
1 1 1   26    8    5 o  105.300   0.5578  105.000   0.7875  105.600   0.7902 -0.5789000 1.116000 
1 1 1   26    8    6 o   67.350   0.5095   67.040   0.7289   67.650   0.7121 -0.6158000 1.019000 
1 1 1   26    8    7 o  103.700   0.5551  104.300   0.7919  103.000   0.7781 1.278000 1.110000 
1 1 1   26    8    8 o  150.000   0.7144  149.500   1.0080  150.400   1.0130 -0.8376000 1.429000 
1 1 1   26    8    9 o   88.050   0.5175   88.050   0.7327   88.050   0.7309 0.1389000E-02 1.035000 
1 1 1   26    8   10 o   87.330   0.5150   87.820   0.7350   86.840   0.7215 0.9855000 1.030000 
1 1 1   26    8   11 o   80.520   0.5059   80.370   0.7141   80.670   0.7169 -0.3009000 1.012000 
1 1 1   26    8   12 o  136.200   0.8490  135.800   1.3110  136.700   1.0790 -0.9616000 1.698000 
1 1 1   26    8   13 o  103.800   0.5495  104.600   0.7819  103.100   0.7724 1.557000 1.099000 
1 1 1   26    8   14 o   21.770   1.0690   24.130   1.2780   19.410   1.7140 4.722000 2.138000 
1 1 1   26    8   15 o   53.750   0.5176   54.820   0.7165   52.680   0.7473 2.132000 1.035000 
1 1 1   26    8   16 o  101.200   0.5358  101.700   0.7610  100.600   0.7545 1.156000 1.072000 
1 1 1   26    8   17 o   52.880   0.5109   52.490   0.7190   53.260   0.7260 -0.7683000 1.022000 
1 1 1   26    8   18 o   67.640   0.4739   67.390   0.6686   67.880   0.6718 -0.4894000 0.9478000 
1 1 1   26    8   19 o   61.710   0.4779   62.410   0.6764   61.000   0.6753 1.410000 0.9558000 
1 1 1   26    8   20 o   56.360   0.4817   57.240   0.6749   55.490   0.6874 1.747000 0.9634000 
1 1 1   26    8   21 f   34.650   0.6307   35.190   0.8747   34.120   0.9088 1.077000 1.261000 
1 1 1   26    8   22 o   66.220   0.4679   66.590   0.6647   65.860   0.6587 0.7345000 0.9358000 
1 1 1   26    8   23 o   86.440   0.4879   86.530   0.6920   86.350   0.6881 0.1834000 0.9759000 
1 1 1   26    8   24 o   94.680   0.5070   94.690   0.7152   94.670   0.7187 0.2119000E-01 1.014000 
1 1 1   26    8   25 o   61.690   0.5066   60.390   0.7595   62.990   0.6706 -2.599000 1.013000 
1 1 1   26    8   26 o   45.830   0.5684   46.430   0.8459   45.230   0.7593 1.201000 1.137000 
1 1 1   26    8   27 o   49.390   0.4868   48.750   0.7243   50.020   0.6506 -1.274000 0.9737000 
1 1 1   26    8   28 o   15.890   1.2430   15.130   1.8790   16.660   1.6280 -1.537000 2.486000 
1 1 1   26    8   29 o   49.070   0.4819   49.020   0.7118   49.120   0.6498 -0.1026000 0.9638000 
1 1 1   26    8   30 o   34.850   0.6608   35.120   0.9238   34.570   0.9452 0.5449000 1.322000 
1 1 1   26    8   31 f   34.970   0.6788   33.600   0.9540   36.340   0.9658 -2.741000 1.358000 
1 1 1   26    8   32 o   25.220   0.8665   25.180   1.1890   25.250   1.2600 -0.7055000E-01 1.733000 
1 1 1   26    8   33 o   32.600   0.7250   32.330   1.0320   32.870   1.0180 -0.5344000 1.450000 
1 1 1   26    8   34 o   3.6870   1.8490   3.6870   1.8490  ?   ?       ?      ? 
1 1 1   26    8   35 o   30.670   0.7728   30.740   1.0910   30.600   1.0950 0.1440000 1.546000 
1 1 1   26    8   36 o   53.390   0.5173   53.910   0.7294   52.870   0.7338 1.041000 1.035000 
1 1 1   26    8   37 o   31.530   0.7656   31.360   1.0730   31.690   1.0920 -0.3353000 1.531000 
1 1 1   26    8   38 o   57.360   0.5939   57.310   0.9115   57.410   0.7616 -0.1081000 1.188000 
1 1 1   26    8   39 o   8.0250   2.2570   8.8740   3.4090   7.1760   2.9590 1.697000 4.514000 
1 1 1   26    8   40 o   41.530   0.7309   41.230   1.1370   41.840   0.9184 -0.6113000 1.462000 
1 1 1   26    8   41 o   28.800   1.1530   28.880   1.9720   28.720   1.1960 0.1550000 2.306000 
1 1 1   26    8   42 o   40.380   0.6918   40.510   1.0300   40.250   0.9237 0.2598000 1.384000 
1 1 1   26    8   43 o   13.730   1.8990   12.220   3.0960   15.240   2.1980 -3.020000 3.797000 
1 1 1   26    8   44 f   13.860   1.8900   13.560   2.9310   14.160   2.3860 -0.5987000 3.779000 
1 1 1   26    8   45 o   31.550   1.0760   33.940   1.6950   29.150   1.3270 4.789000 2.153000 
1 1 1   26    8   46 o   21.720   1.1190   22.840   1.6110   20.590   1.5540 2.250000 2.238000 
1 1 1   26    8   47 o   15.660   1.5710   14.520   2.5490   16.800   1.8350 -2.284000 3.141000 
1 1 1   26    8   48 o   20.290   1.2070   17.700   1.9660   22.880   1.4000 -5.179000 2.414000 
1 1 1   26    8   49 f   12.660   2.1700   13.720   3.4390   11.600   2.6490 2.120000 4.341000 
1 1 1   26    8   50 o   12.170   2.2150   13.360   3.5180   10.980   2.6920 2.380000 4.430000 
1 1 1   26    8   51 o   18.100   1.6070   18.310   2.7610   17.900   1.6450 0.4087000 3.213000 
1 1 1   26    8   52 o   9.4460   1.9000   7.3530   2.8480   11.540   2.5170 -4.186000 3.801000 
1 1 1   26    8   53 o   17.070   1.2780   19.420   1.6150   14.710   1.9800 4.719000 2.555000 
1 1 1   26    8   54 o   5.0250   2.3700   5.0250   2.3700  ?   ?       ?      ? 
1 1 1   26    8   55 o   11.480   1.6920   12.470   2.5090   10.490   2.2720 1.979000 3.385000 
1 1 1   26    8   56 o   11.090   1.6900   11.530   2.3620   10.640   2.4180 0.8885000 3.380000 
1 1 1   26    8   57 o   5.5490   1.6760   4.6830   2.1910   6.4150   2.5380 -1.732000 3.352000 
1 1 1   26    9    0 o   38.040   0.9896   38.040   0.9896   38.040   0.9896 0.000000 0.000000 
1 1 1   26    9    1 o  115.400   0.5891  115.800   0.8359  115.000   0.8304 0.8055000 1.178000 
1 1 1   26    9    2 f  221.200   1.0100  221.800   1.4330  220.600   1.4250 1.204000 2.021000 
1 1 1   26    9    3 o  147.600   0.7051  147.500   0.9975  147.600   0.9969 -0.5254000E-01 1.410000 
1 1 1   26    9    4 o   31.530   0.7781   31.180   1.1260   31.870   1.0740 -0.6901000 1.556000 
1 1 1   26    9    5 o  185.900   0.8609  185.400   1.2150  186.400   1.2200 -0.9816000 1.722000 
1 1 1   26    9    6 o   58.120   0.5814   57.590   0.8860   58.640   0.7529 -1.057000 1.163000 
1 1 1   26    9    7 o  110.400   0.5761  110.200   0.8167  110.600   0.8128 -0.4322000 1.152000 
1 1 1   26    9    8 o  110.900   0.5776  110.700   0.8128  111.100   0.8210 -0.3384000 1.155000 
1 1 1   26    9    9 o   76.330   0.5065   75.730   0.7089   76.930   0.7238 -1.200000 1.013000 
1 1 1   26    9   10 o   11.320   2.0810   12.140   2.8330   10.510   3.0500 1.630000 4.163000 
1 1 1   26    9   11 o  109.700   0.5702  110.300   0.8123  109.100   0.8004 1.117000 1.140000 
1 1 1   26    9   12 o   94.100   0.5229   94.360   0.7452   93.830   0.7336 0.5313000 1.046000 
1 1 1   26    9   13 o  135.500   0.6550  135.900   0.9285  135.200   0.9241 0.6286000 1.310000 
1 1 1   26    9   14 f   20.060   1.1830   20.770   1.6130   19.360   1.7300 1.409000 2.366000 
1 1 1   26    9   15 o   29.730   0.7580   29.110   1.0770   30.360   1.0670 -1.246000 1.516000 
1 1 1   26    9   16 o   72.450   0.4856   73.240   0.6809   71.650   0.6925 1.587000 0.9712000 
1 1 1   26    9   17 f   88.070   0.4990   88.440   0.7068   87.700   0.7046 0.7405000 0.9980000 
1 1 1   26    9   18 o   59.130   0.4853   58.390   0.6746   59.870   0.6979 -1.476000 0.9706000 
1 1 1   26    9   19 o  100.800   0.5271  100.800   0.7448  100.800   0.7461 -0.2670000E-01 1.054000 
1 1 1   26    9   20 o   14.280   1.5320   14.830   2.0230   13.740   2.3010 1.087000 3.064000 
1 1 1   26    9   21 o   38.960   0.6941   38.780   0.9838   39.140   0.9794 -0.3649000 1.388000 
1 1 1   26    9   22 o   63.040   0.4676   62.900   0.6564   63.180   0.6662 -0.2819000 0.9353000 
1 1 1   26    9   23 f   65.730   0.4612   65.570   0.6530   65.890   0.6515 -0.3190000 0.9224000 
1 1 1   26    9   24 o   82.800   0.4593   82.560   0.6803   83.040   0.6173 -0.4769000 0.9186000 
1 1 1   26    9   25 o   52.910   0.7235   55.340   1.0200   50.480   1.0270 4.862000 1.447000 
1 1 1   26    9   26 o   55.330   0.5253   56.060   0.7775   54.600   0.7066 1.451000 1.051000 
1 1 1   26    9   27 o   14.470   1.5030   12.290   2.3990   16.650   1.8110 -4.364000 3.006000 
1 1 1   26    9   28 o   25.870   0.8269   24.810   1.2190   26.940   1.1180 -2.136000 1.654000 
1 1 1   26    9   29 o   76.330   0.4804   75.810   0.6777   76.850   0.6811 -1.043000 0.9608000 
1 1 1   26    9   30 o   47.120   0.5427   47.430   0.7444   46.810   0.7901 0.6206000 1.085000 
1 1 1   26    9   31 o   16.730   1.4630   17.280   1.9580   16.170   2.1750 1.107000 2.926000 
1 1 1   26    9   32 o   43.370   0.5858   43.920   0.8049   42.830   0.8514 1.092000 1.172000 
1 1 1   26    9   33 o   40.140   0.6019   40.730   0.8317   39.540   0.8704 1.187000 1.204000 
1 1 1   26    9   34 o   37.170   0.6969   36.920   1.0100   37.410   0.9608 -0.4914000 1.394000 
1 1 1   26    9   35 o   17.300   1.4280   17.170   2.2050   17.440   1.8150 -0.2640000 2.856000 
1 1 1   26    9   36 o   33.950   0.8219   33.580   1.3040   34.320   1.0020 -0.7422000 1.644000 
1 1 1   26    9   37 o   50.340   0.6284   50.180   0.9801   50.500   0.7868 -0.3170000 1.257000 
1 1 1   26    9   38 o   64.080   0.5724   63.880   0.8862   64.280   0.7247 -0.4014000 1.145000 
1 1 1   26    9   39 o   38.760   0.6968   38.640   1.0460   38.890   0.9205 -0.2530000 1.394000 
1 1 1   26    9   40 o   26.830   1.0010   26.930   1.5050   26.720   1.3190 0.2041000 2.001000 
1 1 1   26    9   41 o   26.900   0.9990   27.470   1.4550   26.330   1.3700 1.141000 1.998000 
1 1 1   26    9   42 o   8.0080   2.1880   7.9420   3.1470   8.0750   3.0420 -0.1336000 4.377000 
1 1 1   26    9   43 o   8.9740   2.2200   9.6210   3.2530   8.3280   3.0210 1.294000 4.439000 
1 1 1   26    9   44 o   7.6060   2.1270   7.0840   3.0070   8.1270   3.0100 -1.043000 4.254000 
1 1 1   26    9   45 o   12.420   1.9680   17.000   2.3660   7.8460   3.1450 9.156000 3.936000 
1 1 1   26    9   46 o   22.540   1.0990   21.850   1.7230   23.230   1.3640 -1.384000 2.198000 
1 1 1   26    9   47 o   30.100   0.8742   30.190   1.3660   30.010   1.0910 0.1790000 1.748000 
1 1 1   26    9   48 o   28.420   0.9201   27.960   1.4400   28.880   1.1450 -0.9216000 1.840000 
1 1 1   26    9   49 o   8.0310   2.1670   8.6410   3.2170   7.4210   2.9050 1.220000 4.335000 
1 1 1   26    9   50 o   8.0860   1.9790   10.330   2.9960   5.8430   2.5870 4.485000 3.959000 
1 1 1   26    9   51 o   6.9020   2.0640   6.0640   2.7700   7.7400   3.0600 -1.675000 4.127000 
1 1 1   26    9   52 o   8.6380   1.9390   10.460   2.7950   6.8190   2.6880 3.638000 3.877000 
1 1 1   26    9   53 o   9.8880   1.7640   13.540   2.3820   6.2350   2.6010 7.307000 3.527000 
1 1 1   26    9   54 o   10.220   1.8810   12.470   2.3340   7.9620   2.9490 4.512000 3.761000 
1 1 1   26    9   55 o   14.360   1.4200   14.070   2.2560   14.660   1.7240 -0.5943000 2.840000 
1 1 1   26    9   56 o   7.3710   1.8010   5.5970   2.4510   9.1440   2.6400 -3.547000 3.602000 
1 1 1   26    9   57 o   7.0350   1.7800   8.9120   2.7020   5.1570   2.3170 3.755000 3.559000 
1 1 1   26   10    0 o   67.500   0.7414   67.500   0.7414   67.500   0.7414 0.000000 0.000000 
1 1 1   26   10    1 o   96.330   0.5357   96.530   0.7620   96.130   0.7533 0.4068000 1.071000 
1 1 1   26   10    2 o   70.900   0.5149   70.610   0.7238   71.190   0.7324 -0.5888000 1.030000 
1 1 1   26   10    3 o   39.370   0.6679   38.250   0.9557   40.480   0.9334 -2.234000 1.336000 
1 1 1   26   10    4 o   92.360   0.5279   93.760   0.7524   90.960   0.7407 2.804000 1.056000 
1 1 1   26   10    5 o  135.700   0.7639  135.600   1.0800  135.800   1.0800 -0.2498000 1.528000 
1 1 1   26   10    6 o  139.100   0.6744  139.600   0.9590  138.500   0.9484 1.078000 1.349000 
1 1 1   26   10    7 o   18.530   1.4880   17.620   2.3470   19.440   1.8310 -1.818000 2.977000 
1 1 1   26   10    8 o   13.560   1.8710   13.890   2.5520   13.230   2.7370 0.6639000 3.742000 
1 1 1   26   10    9 o   84.440   0.5151   84.870   0.7258   84.000   0.7309 0.8761000 1.030000 
1 1 1   26   10   10 f   48.590   0.6639   49.010   0.9448   48.170   0.9330 0.8455000 1.328000 
1 1 1   26   10   11 o   98.830   0.5402   98.890   0.7672   98.760   0.7606 0.1277000 1.080000 
1 1 1   26   10   12 o  111.300   0.5694  111.800   0.8088  110.900   0.8018 0.9154000 1.139000 
1 1 1   26   10   13 o   25.270   0.9366   24.690   1.3810   25.850   1.2660 -1.160000 1.873000 
1 1 1   26   10   14 o   28.080   0.8373   27.930   1.1450   28.240   1.2220 -0.3101000 1.675000 
1 1 1   26   10   15 o  119.200   0.5940  119.100   0.8387  119.300   0.8414 -0.2202000 1.188000 
1 1 1   26   10   16 o   62.560   0.5009   62.380   0.7103   62.740   0.7065 -0.3554000 1.002000 
1 1 1   26   10   17 o  118.600   0.5887  118.500   0.8302  118.800   0.8348 -0.2996000 1.177000 
1 1 1   26   10   18 o   37.180   0.6332   36.700   0.8979   37.660   0.8931 -0.9618000 1.266000 
1 1 1   26   10   19 o   78.710   0.4746   78.360   0.6666   79.060   0.6758 -0.6964000 0.9492000 
1 1 1   26   10   20 o   68.250   0.4462   68.310   0.6632   68.190   0.5973 0.1214000 0.8925000 
1 1 1   26   10   21 o   48.800   0.5361   48.200   0.8463   49.410   0.6583 -1.211000 1.072000 
1 1 1   26   10   22 o   34.080   0.6177   33.970   0.9098   34.180   0.8356 -0.2177000 1.235000 
1 1 1   26   10   23 o   65.120   0.4713   64.540   0.6634   65.690   0.6695 -1.143000 0.9425000 
1 1 1   26   10   24 f   53.140   0.6448   52.890   0.7990   53.380   1.0120 -0.4951000 1.290000 
1 1 1   26   10   25 o   63.350   0.4774   63.590   0.6661   63.110   0.6841 0.4775000 0.9548000 
1 1 1   26   10   26 o   27.560   0.7865   28.060   1.0960   27.060   1.1290 1.001000 1.573000 
1 1 1   26   10   27 o   14.660   1.4700   14.410   2.0670   14.910   2.0920 -0.5029000 2.941000 
1 1 1   26   10   28 o   39.460   0.6106   39.580   0.8408   39.330   0.8856 0.2449000 1.221000 
1 1 1   26   10   29 o   90.300   0.5105   89.680   0.7182   90.930   0.7256 -1.247000 1.021000 
1 1 1   26   10   30 o   66.310   0.4775   65.610   0.6682   67.000   0.6823 -1.381000 0.9551000 
1 1 1   26   10   31 o   19.350   1.3010   18.210   2.0710   20.480   1.5760 -2.272000 2.603000 
1 1 1   26   10   32 o   72.630   0.5488   73.350   0.8494   71.920   0.6950 1.423000 1.098000 
1 1 1   26   10   33 o   33.700   1.0390   33.460   1.4750   33.940   1.4640 -0.4791000 2.078000 
1 1 1   26   10   34 o   26.050   1.3440   24.860   1.9830   27.240   1.8140 -2.386000 2.687000 
1 1 1   26   10   35 o   39.380   0.6481   38.900   0.9456   39.860   0.8865 -0.9626000 1.296000 
1 1 1   26   10   36 o   33.560   0.7568   32.720   1.1420   34.400   0.9938 -1.682000 1.514000 
1 1 1   26   10   37 o   35.540   0.7373   35.120   1.1100   35.970   0.9708 -0.8497000 1.475000 
1 1 1   26   10   38 o   17.620   1.4550   15.860   2.2880   19.370   1.7970 -3.513000 2.909000 
1 1 1   26   10   39 o   20.530   1.2830   20.200   1.9610   20.850   1.6550 -0.6455000 2.566000 
1 1 1   26   10   40 o   51.330   0.5932   51.400   0.8874   51.270   0.7875 0.1295000 1.186000 
1 1 1   26   10   41 o   23.100   1.1670   25.550   1.5910   20.650   1.7070 4.898000 2.333000 
1 1 1   26   10   42 o   17.930   1.5160   16.220   2.4910   19.640   1.7290 -3.417000 3.032000 
1 1 1   26   10   43 o   20.200   1.2880   19.360   2.0550   21.040   1.5520 -1.682000 2.575000 
1 1 1   26   10   44 o   10.960   2.1840   11.560   3.1860   10.370   2.9890 1.194000 4.369000 
1 1 1   26   10   45 o   6.7390   2.0220   6.4050   2.8370   7.0730   2.8830 -0.6674000 4.044000 
1 1 1   26   10   46 o   34.190   0.8270   32.290   1.3480   36.090   0.9589 -3.797000 1.654000 
1 1 1   26   10   47 o   20.490   1.2730   22.090   1.8850   18.880   1.7130 3.207000 2.547000 
1 1 1   26   10   48 o   30.070   1.0020   30.270   1.5360   29.870   1.2860 0.4058000 2.003000 
1 1 1   26   10   49 o   14.250   1.5560   13.870   2.2910   14.640   2.1050 -0.7670000 3.111000 
1 1 1   26   10   50 o   17.350   1.2740   16.900   1.9000   17.810   1.6970 -0.9094000 2.547000 
1 1 1   26   10   51 o   6.3320   1.9450   7.0430   2.9770   5.6210   2.5060 1.421000 3.891000 
1 1 1   26   10   52 o   7.1730   1.9690   6.7180   2.8020   7.6290   2.7670 -0.9114000 3.937000 
1 1 1   26   10   53 o   9.0920   1.9520   10.980   2.8400   7.2080   2.6790 3.768000 3.904000 
1 1 1   26   10   54 o   19.310   1.2010   16.700   1.6870   21.930   1.7110 -5.224000 2.402000 
1 1 1   26   10   55 o   14.870   1.5110   16.340   2.2420   13.390   2.0250 2.945000 3.021000 
1 1 1   26   10   56 o   8.0470   1.8250   6.2160   2.5650   9.8770   2.5960 -3.662000 3.649000 
1 1 1   26   10   57 o   4.3020   1.4490   4.6480   2.1810   3.9550   1.9100 0.6927000 2.899000 
1 1 1   26   11    0 o  183.500   1.2060  183.500   1.2060  183.500   1.2060 0.000000 0.000000 
1 1 1   26   11    1 o  186.700   0.8656  186.800   1.2250  186.700   1.2230 0.1921000 1.731000 
1 1 1   26   11    2 o   71.890   0.5169   72.470   0.7241   71.310   0.7378 1.160000 1.034000 
1 1 1   26   11    3 o  172.100   0.8044  172.700   1.1420  171.500   1.1330 1.179000 1.609000 
1 1 1   26   11    4 o  144.700   0.6959  146.000   0.9921  143.300   0.9763 2.693000 1.392000 
1 1 1   26   11    5 o   86.040   0.5214   87.070   0.7405   85.020   0.7341 2.050000 1.043000 
1 1 1   26   11    6 f  112.300   0.5845  113.400   0.8329  111.200   0.8202 2.202000 1.169000 
1 1 1   26   11    7 o  112.000   0.5829  111.600   0.8218  112.400   0.8270 -0.8174000 1.166000 
1 1 1   26   11    8 o  109.700   0.6217  109.800   0.9387  109.500   0.8154 0.3094000 1.243000 
1 1 1   26   11    9 o   72.040   0.5088   70.880   0.7176   73.200   0.7215 -2.326000 1.018000 
1 1 1   26   11   10 o   60.750   0.5205   60.420   0.7285   61.080   0.7436 -0.6616000 1.041000 
1 1 1   26   11   11 o   61.160   0.5450   62.060   0.7030   60.260   0.8331 1.803000 1.090000 
1 1 1   26   11   12 o   85.930   0.5023   85.650   0.7118   86.200   0.7089 -0.5457000 1.005000 
1 1 1   26   11   13 o   27.850   0.8401   28.880   1.1660   26.820   1.2100 2.062000 1.680000 
1 1 1   26   11   14 o   58.430   0.4987   58.410   0.7013   58.440   0.7094 -0.3349000E-01 0.9975000 
1 1 1   26   11   15 o   96.930   0.5262   97.230   0.7459   96.630   0.7425 0.5954000 1.052000 
1 1 1   26   11   16 o   58.300   0.4730   58.230   0.7012   58.370   0.6350 -0.1380000 0.9461000 
1 1 1   26   11   17 o   41.140   0.5633   40.450   0.8454   41.830   0.7446 -1.378000 1.127000 
1 1 1   26   11   18 o   73.050   0.5131   72.740   0.6614   73.370   0.7847 -0.6296000 1.026000 
1 1 1   26   11   19 o   38.970   0.6011   37.850   0.8659   40.100   0.8340 -2.251000 1.202000 
1 1 1   26   11   20 o   70.930   0.5488   70.450   0.7762   71.420   0.7760 -0.9636000 1.098000 
1 1 1   26   11   21 o   24.640   0.8761   24.770   1.2110   24.520   1.2670 0.2499000 1.752000 
1 1 1   26   11   22 o   60.260   0.4829   60.340   0.6718   60.180   0.6940 0.1522000 0.9659000 
1 1 1   26   11   23 o   96.930   0.5210   96.340   0.7333   97.510   0.7402 -1.171000 1.042000 
1 1 1   26   11   24 o   45.020   0.6596   43.200   0.9187   46.840   0.9468 -3.636000 1.319000 
1 1 1   26   11   25 o   35.390   0.6939   33.550   1.0300   37.230   0.9301 -3.676000 1.388000 
1 1 1   26   11   26 o   37.000   0.6275   37.390   0.8534   36.610   0.9203 0.7808000 1.255000 
1 1 1   26   11   27 o   31.900   0.7988   30.860   1.2470   32.950   0.9984 -2.089000 1.598000 
1 1 1   26   11   28 o   28.060   0.9064   27.130   1.4140   29.000   1.1350 -1.871000 1.813000 
1 1 1   26   11   29 o   76.510   0.5355   76.900   0.8216   76.120   0.6870 0.7804000 1.071000 
1 1 1   26   11   30 o   44.460   0.6382   44.360   0.9800   44.560   0.8178 -0.1991000 1.276000 
1 1 1   26   11   31 o   45.070   0.5912   45.110   0.8561   45.030   0.8156 0.8432000E-01 1.182000 
1 1 1   26   11   32 o   75.800   0.5493   76.510   0.8470   75.080   0.6998 1.434000 1.099000 
1 1 1   26   11   33 o   69.060   0.6017   71.070   0.8567   67.040   0.8451 4.030000 1.203000 
1 1 1   26   11   34 o   34.230   0.7539   34.710   1.0940   33.760   1.0380 0.9520000 1.508000 
1 1 1   26   11   35 o   50.890   0.5585   50.980   0.8196   50.790   0.7590 0.1902000 1.117000 
1 1 1   26   11   36 o   30.760   0.8408   29.700   1.2980   31.810   1.0690 -2.113000 1.682000 
1 1 1   26   11   37 o   13.230   1.9530   11.260   3.1710   15.190   2.2820 -3.929000 3.907000 
1 1 1   26   11   38 o   43.810   0.6493   42.880   0.9697   44.740   0.8638 -1.866000 1.299000 
1 1 1   26   11   39 o   44.300   0.6449   44.300   0.9609   44.290   0.8605 0.1192000E-01 1.290000 
1 1 1   26   11   40 o   32.390   0.8810   33.980   1.2020   30.800   1.2890 3.173000 1.762000 
1 1 1   26   11   41 o   29.840   0.8975   30.180   1.3380   29.490   1.1960 0.6917000 1.795000 
1 1 1   26   11   42 f   36.800   0.7559   35.560   1.1450   38.030   0.9867 -2.474000 1.512000 
1 1 1   26   11   43 f   22.560   1.1500   22.380   1.7270   22.740   1.5200 -0.3644000 2.301000 
1 1 1   26   11   44 o   23.540   1.2400   22.160   1.9340   24.920   1.5510 -2.766000 2.479000 
1 1 1   26   11   45 o   6.8600   2.0570   6.7000   2.9860   7.0190   2.8300 -0.3186000 4.114000 
1 1 1   26   11   46 o   37.930   0.7486   38.010   1.1590   37.860   0.9484 0.1487000 1.497000 
1 1 1   26   11   47 o   12.400   1.8770   11.120   2.8490   13.690   2.4460 -2.571000 3.754000 
1 1 1   26   11   48 o   15.270   1.5820   17.540   1.8260   13.000   2.5850 4.543000 3.164000 
1 1 1   26   11   49 o   14.670   1.4890   13.770   2.2650   15.560   1.9320 -1.793000 2.977000 
1 1 1   26   11   50 o   23.130   0.9787   24.660   1.3880   21.590   1.3800 3.075000 1.957000 
1 1 1   26   11   51 o   25.540   0.8659   24.530   1.2970   26.550   1.1470 -2.014000 1.732000 
1 1 1   26   11   52 o   10.540   1.9300   8.7170   2.9890   12.360   2.4430 -3.638000 3.861000 
1 1 1   26   11   53 o   19.990   1.3490   21.330   1.5780   18.650   2.1890 2.685000 2.698000 
1 1 1   26   11   54 o   20.120   0.9875   19.700   1.4710   20.540   1.3180 -0.8388000 1.975000 
1 1 1   26   11   55 o   9.8220   1.8790   12.190   2.5940   7.4540   2.7200 4.735000 3.759000 
1 1 1   26   11   56 o   9.6460   1.7170   7.3730   2.7400   11.920   2.0690 -4.547000 3.433000 
1 1 1   26   11   57 o   7.9400   1.8920   8.0930   2.7540   7.7870   2.5960 0.3064000 3.785000 
1 1 1   26   12    0 o  126.400   0.8884  126.400   0.8884  126.400   0.8884 0.000000 0.000000 
1 1 1   26   12    1 o   62.900   0.5774   62.510   0.7609   63.290   0.8688 -0.7786000 1.155000 
1 1 1   26   12    2 o   99.090   0.5473   98.780   0.7761   99.400   0.7719 -0.6200000 1.095000 
1 1 1   26   12    3 f  129.000   0.6405  128.700   0.9042  129.400   0.9075 -0.6702000 1.281000 
1 1 1   26   12    4 o   66.580   0.5176   67.270   0.7243   65.880   0.7397 1.387000 1.035000 
1 1 1   26   12    5 o   90.760   0.5270   91.120   0.7428   90.400   0.7479 0.7214000 1.054000 
1 1 1   26   12    6 o   48.750   0.6851   52.260   0.9697   45.240   0.9681 7.026000 1.370000 
1 1 1   26   12    7 o   92.980   0.5768   92.830   0.8756   93.120   0.7512 -0.2934000 1.154000 
1 1 1   26   12    8 o   78.140   0.5098   78.120   0.7180   78.150   0.7239 -0.2135000E-01 1.020000 
1 1 1   26   12    9 o  109.600   0.5697  109.100   0.8007  110.200   0.8106 -1.049000 1.139000 
1 1 1   26   12   10 o   42.140   0.5892   41.170   0.8758   43.120   0.7884 -1.945000 1.178000 
1 1 1   26   12   11 o   91.330   0.4962   91.610   0.7424   91.050   0.6586 0.5602000 0.9924000 
1 1 1   26   12   12 o  128.400   0.6334  127.800   0.8924  129.000   0.8991 -1.264000 1.267000 
1 1 1   26   12   13 o  101.300   0.5464  101.200   0.7698  101.400   0.7755 -0.2409000 1.093000 
1 1 1   26   12   14 o   53.860   0.5237   54.010   0.7352   53.700   0.7461 0.3139000 1.047000 
1 1 1   26   12   15 o   69.980   0.4843   69.210   0.6799   70.750   0.6900 -1.541000 0.9687000 
1 1 1   26   12   16 o   57.830   0.5046   58.450   0.6981   57.210   0.7288 1.247000 1.009000 
1 1 1   26   12   17 o   32.670   0.7125   33.930   0.9782   31.420   1.0360 2.509000 1.425000 
1 1 1   26   12   18 o   40.910   0.6098   41.110   0.8285   40.710   0.8950 0.4086000 1.220000 
1 1 1   26   12   19 o   20.440   1.0710   17.920   1.6580   22.960   1.3560 -5.037000 2.142000 
1 1 1   26   12   20 o   41.880   0.6378   41.940   0.9770   41.820   0.8201 0.1196000 1.276000 
1 1 1   26   12   21 o   34.840   0.7356   35.500   1.1050   34.170   0.9707 1.337000 1.471000 
1 1 1   26   12   22 o  104.600   0.5920  105.900   0.9037  103.200   0.7648 2.701000 1.184000 
1 1 1   26   12   23 o   68.860   0.5294   69.700   0.8056   68.030   0.6871 1.672000 1.059000 
1 1 1   26   12   24 f   82.730   0.5384   82.210   0.8207   83.260   0.6972 -1.048000 1.077000 
1 1 1   26   12   25 o   58.630   0.4997   58.380   0.7166   58.870   0.6966 -0.4913000 0.9994000 
1 1 1   26   12   26 o   46.590   0.5527   45.140   0.8138   48.030   0.7480 -2.891000 1.105000 
1 1 1   26   12   27 o   43.570   0.5781   43.700   0.8357   43.430   0.7991 0.2759000 1.156000 
1 1 1   26   12   28 o   25.460   0.9210   26.020   1.2820   24.900   1.3220 1.123000 1.842000 
1 1 1   26   12   29 o   39.260   0.7948   38.530   1.3340   39.980   0.8651 -1.449000 1.590000 
1 1 1   26   12   30 o   32.560   0.7704   32.430   1.1350   32.680   1.0420 -0.2486000 1.541000 
1 1 1   26   12   31 o   27.320   0.8933   28.050   1.3110   26.600   1.2140 1.445000 1.787000 
1 1 1   26   12   32 o   6.1160   1.9160   5.6970   2.6200   6.5360   2.7970 -0.8387000 3.832000 
1 1 1   26   12   33 o   57.200   0.5929   56.580   0.9265   57.830   0.7402 -1.251000 1.186000 
1 1 1   26   12   34 f   20.100   1.2560   20.880   1.7770   19.330   1.7760 1.545000 2.512000 
1 1 1   26   12   35 o   30.620   0.8326   30.290   1.2270   30.950   1.1260 -0.6594000 1.665000 
1 1 1   26   12   36 o   13.830   1.8820   14.930   2.6210   12.740   2.7020 2.189000 3.764000 
1 1 1   26   12   37 o   56.020   0.5664   56.260   0.8411   55.780   0.7589 0.4772000 1.133000 
1 1 1   26   12   38 o   28.330   0.9278   28.080   1.3790   28.580   1.2410 -0.4965000 1.856000 
1 1 1   26   12   39 o   24.920   1.0850   23.910   1.6950   25.930   1.3570 -2.019000 2.171000 
1 1 1   26   12   40 o   16.220   1.6480   15.700   2.5650   16.740   2.0720 -1.043000 3.297000 
1 1 1   26   12   41 o   26.760   0.9879   28.080   1.4340   25.450   1.3600 2.623000 1.976000 
1 1 1   26   12   42 o   57.080   0.6003   56.670   0.9414   57.480   0.7452 -0.8099000 1.201000 
1 1 1   26   12   43 o   24.310   1.1500   23.340   1.8520   25.290   1.3640 -1.956000 2.300000 
1 1 1   26   12   44 o   47.620   0.7465   47.760   1.2540   47.470   0.8103 0.2840000 1.493000 
1 1 1   26   12   45 o   24.230   1.0130   23.980   1.4650   24.480   1.3980 -0.4906000 2.025000 
1 1 1   26   12   46 o   23.780   0.9819   24.310   1.3480   23.250   1.4280 1.061000 1.964000 
1 1 1   26   12   47 o   6.1100   1.9010   5.5120   2.5310   6.7070   2.8380 -1.195000 3.802000 
1 1 1   26   12   48 o   28.150   0.8262   27.510   1.1810   28.790   1.1560 -1.281000 1.652000 
1 1 1   26   12   49 o   5.0580   1.6700   4.5270   2.2150   5.5900   2.4990 -1.063000 3.339000 
1 1 1   26   12   50 o   21.010   1.5760   19.540   2.6550   22.480   1.6980 -2.936000 3.151000 
1 1 1   26   12   51 o   31.480   0.7223   30.500   1.0790   32.450   0.9607 -1.958000 1.445000 
1 1 1   26   12   52 o   17.200   1.4220   14.820   2.2270   19.580   1.7670 -4.760000 2.843000 
1 1 1   26   12   53 o   16.670   1.4890   17.800   1.9600   15.540   2.2420 2.258000 2.978000 
1 1 1   26   12   54 o   15.960   1.2940   15.260   2.0560   16.660   1.5710 -1.401000 2.588000 
1 1 1   26   12   55 o   17.400   1.1350   17.190   1.7540   17.600   1.4410 -0.4164000 2.270000 
1 1 1   26   12   56 o   8.2000   1.8580   7.2440   2.7160   9.1550   2.5360 -1.911000 3.716000 
1 1 1   26   13    0 o   32.020   1.1880   32.020   1.1880   32.020   1.1880 0.000000 0.000000 
1 1 1   26   13    1 o   37.540   0.7530   36.950   1.1180   38.120   1.0090 -1.169000 1.506000 
1 1 1   26   13    2 o   67.200   0.5598   66.570   0.8362   67.840   0.7446 -1.264000 1.120000 
1 1 1   26   13    3 o  172.800   0.8094  171.700   1.1380  173.800   1.1520 -2.053000 1.619000 
1 1 1   26   13    4 o   72.120   0.6262   73.490   0.7375   70.740   1.0120 2.748000 1.252000 
1 1 1   26   13    5 f   17.040   1.7450   14.400   2.5330   19.680   2.4020 -5.285000 3.491000 
1 1 1   26   13    6 o  120.100   0.7125  120.300   0.9990  120.000   1.0160 0.2587000 1.425000 
1 1 1   26   13    7 o  138.500   0.6741  139.600   0.9582  137.500   0.9483 2.050000 1.348000 
1 1 1   26   13    8 o   61.120   0.5349   61.430   0.7571   60.810   0.7560 0.6175000 1.070000 
1 1 1   26   13    9 o   76.890   0.5644   77.400   0.8548   76.390   0.7374 1.010000 1.129000 
1 1 1   26   13   10 o   23.240   1.2010   24.920   1.7360   21.560   1.6600 3.363000 2.402000 
1 1 1   26   13   11 o   96.310   0.5860   98.040   0.8920   94.570   0.7603 3.470000 1.172000 
1 1 1   26   13   12 o  123.700   0.6689  123.700   1.0150  123.600   0.8720 0.1186000 1.338000 
1 1 1   26   13   13 o   40.760   0.6982   40.370   1.0920   41.140   0.8709 -0.7705000 1.396000 
1 1 1   26   13   14 o   43.120   0.6419   44.300   0.9239   41.930   0.8913 2.363000 1.284000 
1 1 1   26   13   15 o   60.290   0.5555   60.040   0.8372   60.540   0.7303 -0.5028000 1.111000 
1 1 1   26   13   16 o   18.880   1.2560   20.480   1.6400   17.280   1.9030 3.203000 2.512000 
1 1 1   26   13   17 o   65.890   0.5049   66.640   0.7130   65.140   0.7150 1.506000 1.010000 
1 1 1   26   13   18 f   46.680   0.5660   46.810   0.8070   46.560   0.7938 0.2523000 1.132000 
1 1 1   26   13   19 o   5.9610   1.8330   4.7880   2.3150   7.1340   2.8420 -2.345000 3.666000 
1 1 1   26   13   20 o   51.100   0.5360   51.540   0.7717   50.660   0.7440 0.8734000 1.072000 
1 1 1   26   13   21 o   66.270   0.4932   66.890   0.7173   65.650   0.6771 1.239000 0.9864000 
1 1 1   26   13   22 o   82.230   0.5023   83.140   0.7166   81.320   0.7041 1.825000 1.005000 
1 1 1   26   13   23 o   10.250   2.4930   8.5920   3.4760   11.900   3.5760 -3.306000 4.987000 
1 1 1   26   13   24 o   47.800   0.5565   46.880   0.8237   48.730   0.7484 -1.846000 1.113000 
1 1 1   26   13   25 o   45.240   0.5811   45.170   0.8645   45.310   0.7769 -0.1451000 1.162000 
1 1 1   26   13   26 o   80.020   0.4974   80.140   0.7185   79.900   0.6881 0.2405000 0.9948000 
1 1 1   26   13   27 o   62.630   0.4992   62.480   0.7281   62.770   0.6831 -0.2929000 0.9984000 
1 1 1   26   13   28 o   53.800   0.5355   53.370   0.7861   54.230   0.7275 -0.8601000 1.071000 
1 1 1   26   13   29 o   72.550   0.5461   72.160   0.8435   72.930   0.6940 -0.7735000 1.092000 
1 1 1   26   13   30 o   32.650   0.7633   33.630   1.0650   31.670   1.0940 1.964000 1.527000 
1 1 1   26   13   31 o   83.610   0.5230   83.720   0.7493   83.510   0.7299 0.2094000 1.046000 
1 1 1   26   13   32 o   36.310   0.7754   36.110   1.2210   36.500   0.9563 -0.3895000 1.551000 
1 1 1   26   13   33 o   35.270   0.7350   36.520   1.0460   34.020   1.0330 2.507000 1.470000 
1 1 1   26   13   34 o   33.830   0.7781   34.330   1.1390   33.340   1.0610 0.9930000 1.556000 
1 1 1   26   13   35 o   62.840   0.5337   62.840   0.7776   62.840   0.7313 0.6523000E-03 1.067000 
1 1 1   26   13   36 o   56.860   0.5593   57.030   0.8048   56.680   0.7770 0.3422000 1.119000 
1 1 1   26   13   37 o   34.100   0.7983   34.030   1.1700   34.180   1.0860 -0.1492000 1.597000 
1 1 1   26   13   38 f   23.950   1.1110   24.190   1.6210   23.710   1.5210 0.4802000 2.222000 
1 1 1   26   13   39 o   25.970   1.0370   25.590   1.5440   26.350   1.3830 -0.7637000 2.073000 
1 1 1   26   13   40 o   9.5250   2.0550   12.840   3.0380   6.2060   2.7690 6.637000 4.110000 
1 1 1   26   13   41 o   28.440   1.0070   27.310   1.6080   29.580   1.2130 -2.270000 2.014000 
1 1 1   26   13   42 o   50.280   0.6491   50.780   1.0010   49.780   0.8268 0.9987000 1.298000 
1 1 1   26   13   43 o   35.490   0.9465   36.580   1.5680   34.410   1.0610 2.175000 1.893000 
1 1 1   26   13   44 o   43.500   0.6235   42.750   0.9131   44.250   0.8491 -1.502000 1.247000 
1 1 1   26   13   45 o   42.310   0.6201   42.360   0.8907   42.270   0.8631 0.9145000E-01 1.240000 
1 1 1   26   13   46 o   13.880   1.7090   14.020   2.4160   13.740   2.4190 0.2851000 3.419000 
1 1 1   26   13   47 o   32.090   1.2520   22.970   2.1820   41.220   1.2290 -18.25000 2.505000 
1 1 1   26   13   48 o   25.610   0.9212   24.360   1.3510   26.860   1.2530 -2.495000 1.842000 
1 1 1   26   13   49 o   10.950   1.8810   8.3510   2.9790   13.540   2.2960 -5.194000 3.761000 
1 1 1   26   13   50 o   9.8460   1.9030   6.8730   2.9600   12.820   2.3920 -5.946000 3.806000 
1 1 1   26   13   51 o   7.1400   1.9420   8.3490   2.8960   5.9300   2.5870 2.419000 3.883000 
1 1 1   26   13   52 o   14.620   1.6090   16.240   2.0220   13.010   2.5030 3.228000 3.218000 
1 1 1   26   13   53 o   15.090   1.5630   13.930   2.5100   16.250   1.8650 -2.318000 3.127000 
1 1 1   26   13   54 o   18.650   1.1580   18.210   1.8000   19.090   1.4570 -0.8836000 2.316000 
1 1 1   26   13   55 o   7.1390   1.9410   7.3530   2.8460   6.9260   2.6400 0.4270000 3.882000 
1 1 1   26   13   56 o   5.4260   1.7100   4.7540   2.2420   6.0990   2.5830 -1.345000 3.420000 
1 1 1   26   14    0 o   79.200   0.7549   79.200   0.7549   79.200   0.7549 0.000000 0.000000 
1 1 1   26   14    1 o   71.680   0.5446   71.290   0.7713   72.060   0.7690 -0.7738000 1.089000 
1 1 1   26   14    2 f   78.920   0.5270   79.200   0.7508   78.640   0.7399 0.5666000 1.054000 
1 1 1   26   14    3 o  182.000   0.8493  182.200   1.2040  181.800   1.1990 0.4810000 1.699000 
1 1 1   26   14    4 o  121.000   0.6173  121.000   0.8728  120.900   0.8732 0.1559000E-01 1.235000 
1 1 1   26   14    5 o   87.130   0.5371   86.940   0.7515   87.310   0.7677 -0.3661000 1.074000 
1 1 1   26   14    6 o   93.240   0.5463   93.070   0.7780   93.400   0.7672 -0.3303000 1.093000 
1 1 1   26   14    7 o  125.900   0.6327  125.900   0.8966  126.000   0.8929 -0.9499000E-01 1.265000 
1 1 1   26   14    8 o   24.600   1.0650   24.410   1.5360   24.790   1.4770 -0.3722000 2.131000 
1 1 1   26   14    9 o   16.390   1.6250   17.630   2.1940   15.140   2.3980 2.494000 3.250000 
1 1 1   26   14   10 o   56.280   0.5597   56.930   0.8064   55.630   0.7765 1.307000 1.119000 
1 1 1   26   14   11 o   46.260   0.6181   46.480   0.9021   46.050   0.8453 0.4336000 1.236000 
1 1 1   26   14   12 o  133.500   0.6533  133.600   0.9283  133.400   0.9196 0.2536000 1.307000 
1 1 1   26   14   13 o  120.500   0.6084  121.000   0.8676  120.000   0.8533 0.9651000 1.217000 
1 1 1   26   14   14 o   46.310   0.5993   46.040   0.8720   46.590   0.8224 -0.5437000 1.199000 
1 1 1   26   14   15 o   92.960   0.5284   93.040   0.7468   92.870   0.7478 0.1609000 1.057000 
1 1 1   26   14   16 o   24.690   1.0050   24.230   1.5000   25.150   1.3380 -0.9237000 2.010000 
1 1 1   26   14   17 o  117.100   0.5939  118.200   0.8498  116.000   0.8299 2.158000 1.188000 
1 1 1   26   14   18 f   76.870   0.4955   76.790   0.7089   76.940   0.6924 -0.1488000 0.9909000 
1 1 1   26   14   19 o  104.900   0.5536  105.500   0.7904  104.400   0.7754 1.113000 1.107000 
1 1 1   26   14   20 o   32.780   0.7237   32.870   1.0320   32.680   1.0150 0.1825000 1.447000 
1 1 1   26   14   21 f   46.600   0.5709   46.460   0.8213   46.740   0.7931 -0.2854000 1.142000 
1 1 1   26   14   23 o   52.370   0.5717   52.430   0.7762   52.300   0.8397 0.1288000 1.143000 
1 1 1   26   14   24 o   46.840   0.5676   46.610   0.8203   47.070   0.7847 -0.4648000 1.135000 
1 1 1   26   14   25 o   46.810   0.5696   47.690   0.8241   45.940   0.7865 1.750000 1.139000 
1 1 1   26   14   26 o   51.780   0.5449   51.830   0.7968   51.740   0.7434 0.9072000E-01 1.090000 
1 1 1   26   14   27 o   44.460   0.5989   44.280   0.8933   44.640   0.7981 -0.3620000 1.198000 
1 1 1   26   14   28 o   59.110   0.5199   59.520   0.7587   58.700   0.7111 0.8231000 1.040000 
1 1 1   26   14   29 o   48.740   0.5698   48.980   0.8339   48.490   0.7767 0.4874000 1.140000 
1 1 1   26   14   30 o   64.630   0.6753   65.080   1.0770   64.180   0.8151 0.9055000 1.351000 
1 1 1   26   14   31 o   47.660   1.2410   47.660   1.2410  ?   ?       ?      ? 
1 1 1   26   14   32 o   16.170   1.5460   17.000   2.0880   15.330   2.2810 1.673000 3.092000 
1 1 1   26   14   33 o   42.350   0.6559   42.340   0.9664   42.360   0.8869 -0.1958000E-01 1.312000 
1 1 1   26   14   34 o   21.140   1.2160   22.100   1.7090   20.180   1.7310 1.917000 2.432000 
1 1 1   26   14   35 o   44.910   0.6281   44.600   0.9208   45.220   0.8545 -0.6173000 1.256000 
1 1 1   26   14   36 o   20.890   1.2610   20.110   1.9240   21.680   1.6310 -1.578000 2.522000 
1 1 1   26   14   37 o   73.380   0.5333   73.940   0.7675   72.830   0.7407 1.114000 1.067000 
1 1 1   26   14   38 o   32.600   0.8328   33.540   1.2180   31.650   1.1370 1.886000 1.666000 
1 1 1   26   14   39 o   13.780   2.0800   11.660   3.4800   15.900   2.2790 -4.241000 4.159000 
1 1 1   26   14   40 o   23.160   1.2540   23.380   1.9240   22.930   1.6080 0.4502000 2.507000 
1 1 1   26   14   41 o   10.480   1.9920   15.170   2.9580   5.7890   2.6670 9.378000 3.983000 
1 1 1   26   14   42 o   38.260   0.7038   38.140   0.9915   38.370   0.9993 -0.2311000 1.408000 
1 1 1   26   14   43 f   17.330   1.4340   16.380   2.1400   18.270   1.9080 -1.887000 2.867000 
1 1 1   26   14   44 o   14.820   1.6750   14.450   2.5060   15.190   2.2220 -0.7437000 3.350000 
1 1 1   26   14   45 o   10.570   2.1040   11.530   2.9200   9.5990   3.0320 1.932000 4.209000 
1 1 1   26   14   46 o   18.460   1.2890   17.640   1.9490   19.280   1.6890 -1.641000 2.579000 
1 1 1   26   14   47 o   9.3580   2.0690   7.9440   2.9640   10.770   2.8880 -2.829000 4.139000 
1 1 1   26   14   48 o   7.9320   2.0540   8.5330   2.9190   7.3320   2.8900 1.201000 4.108000 
1 1 1   26   14   49 o   20.960   1.1360   20.430   1.7620   21.490   1.4360 -1.063000 2.273000 
1 1 1   26   14   50 o   21.130   1.0520   21.800   1.4700   20.460   1.5050 1.331000 2.104000 
1 1 1   26   14   51 o   12.190   1.7640   12.550   2.4340   11.830   2.5550 0.7283000 3.529000 
1 1 1   26   14   52 o   5.7780   1.8380   6.6290   2.7810   4.9260   2.4030 1.703000 3.675000 
1 1 1   26   14   53 o   10.170   2.0110   8.9030   3.0420   11.440   2.6320 -2.541000 4.022000 
1 1 1   26   14   54 o   9.0330   2.0670   7.8150   2.9330   10.250   2.9150 -2.437000 4.135000 
1 1 1   26   14   55 o   11.980   1.7860   13.910   2.2460   10.050   2.7760 3.858000 3.571000 
1 1 1   26   14   56 o   5.8950   1.7540   4.6820   2.2270   7.1080   2.7120 -2.426000 3.509000 
1 1 1   26   15    0 o   61.960   0.7861   61.960   0.7861   61.960   0.7861 0.000000 0.000000 
1 1 1   26   15    1 o   57.460   0.5867   57.920   0.8377   57.010   0.8215 0.9139000 1.173000 
1 1 1   26   15    2 o   91.450   0.5518   92.170   0.7873   90.730   0.7734 1.435000 1.104000 
1 1 1   26   15    3 o  107.400   0.5774  107.900   0.8215  106.800   0.8114 1.083000 1.155000 
1 1 1   26   15    4 o   13.440   2.0350   12.440   2.9790   14.450   2.7730 -2.006000 4.070000 
1 1 1   26   15    5 o  120.900   0.6679  120.300   1.0080  121.500   0.8766 -1.250000 1.336000 
1 1 1   26   15    6 o   58.690   0.5529   58.020   0.8006   59.360   0.7629 -1.335000 1.106000 
1 1 1   26   15    7 o  101.700   0.5623  102.200   0.7981  101.200   0.7923 1.030000 1.125000 
1 1 1   26   15    8 o   86.550   0.5290   86.600   0.7485   86.500   0.7479 0.9835000E-01 1.058000 
1 1 1   26   15    9 o   89.450   0.5288   89.740   0.7535   89.160   0.7421 0.5843000 1.058000 
1 1 1   26   15   10 o  124.800   0.6260  126.400   0.8966  123.300   0.8738 3.151000 1.252000 
1 1 1   26   15   11 o  116.100   0.5956  117.200   0.8543  115.100   0.8303 2.179000 1.191000 
1 1 1   26   15   12 o  118.300   0.6016  119.300   0.8579  117.400   0.8435 1.909000 1.203000 
1 1 1   26   15   13 o   92.360   0.5362   92.360   0.7703   92.360   0.7461 -0.2266000E-02 1.072000 
1 1 1   26   15   14 o   41.930   0.6453   42.360   0.9476   41.510   0.8763 0.8446000 1.291000 
1 1 1   26   15   15 o  134.400   0.6565  135.000   0.9317  133.800   0.9252 1.157000 1.313000 
1 1 1   26   15   16 o   17.000   1.4640   16.700   2.1100   17.300   2.0300 -0.5978000 2.928000 
1 1 1   26   15   17 f   94.420   0.5326   95.390   0.7653   93.450   0.7408 1.936000 1.065000 
1 1 1   26   15   18 o   76.960   0.4989   76.950   0.7109   76.980   0.7001 -0.3052000E-01 0.9978000 
1 1 1   26   15   19 f  102.500   0.5451  102.600   0.7785  102.400   0.7631 0.1407000 1.090000 
1 1 1   26   15   20 o   29.310   0.8294   29.910   1.1790   28.710   1.1670 1.204000 1.659000 
1 1 1   26   15   21 o   35.270   1.3490   35.270   1.3490  ?   ?       ?      ? 
1 1 1   26   15   22 o   33.190   0.9303   30.820   1.3150   35.560   1.3170 -4.738000 1.861000 
1 1 1   26   15   23 o  113.600   0.5812  113.900   0.8261  113.400   0.8177 0.4765000 1.162000 
1 1 1   26   15   24 o   35.290   0.7269   35.320   1.0580   35.260   0.9967 0.5712000E-01 1.454000 
1 1 1   26   15   25 o   62.250   0.5131   62.960   0.7275   61.540   0.7236 1.427000 1.026000 
1 1 1   26   15   26 o   67.030   0.5033   67.270   0.7213   66.790   0.7021 0.4783000 1.007000 
1 1 1   26   15   27 o   36.140   0.7288   36.620   0.9954   35.660   1.0650 0.9528000 1.458000 
1 1 1   26   15   28 o   41.460   0.6209   42.390   0.8909   40.540   0.8650 1.857000 1.242000 
1 1 1   26   15   29 o   29.250   0.8507   29.250   1.2170   29.250   1.1890 0.4580000E-02 1.701000 
1 1 1   26   15   30 o   63.290   0.5254   62.670   0.7585   63.910   0.7273 -1.241000 1.051000 
1 1 1   26   15   31 o   63.350   0.5686   63.520   0.8677   63.180   0.7350 0.3404000 1.137000 
1 1 1   26   15   32 o   35.830   0.7426   36.350   1.0870   35.320   1.0120 1.028000 1.485000 
1 1 1   26   15   33 o   39.690   0.7016   39.950   1.0310   39.420   0.9520 0.5313000 1.403000 
1 1 1   26   15   34 o   41.560   0.6586   42.190   0.9374   40.920   0.9255 1.275000 1.317000 
1 1 1   26   15   35 o   64.300   0.5370   63.810   0.7746   64.800   0.7439 -0.9855000 1.074000 
1 1 1   26   15   36 o   21.940   1.2100   20.840   1.8450   23.050   1.5670 -2.215000 2.421000 
1 1 1   26   15   37 o   64.220   0.5907   64.710   0.9131   63.730   0.7495 0.9789000 1.181000 
1 1 1   26   15   38 o   27.060   1.0940   25.440   1.7350   28.680   1.3350 -3.240000 2.189000 
1 1 1   26   15   39 o   30.420   1.0010   29.270   1.5790   31.570   1.2330 -2.307000 2.003000 
1 1 1   26   15   40 o   32.040   0.9289   30.230   1.2400   33.860   1.3830 -3.626000 1.858000 
1 1 1   26   15   41 o   35.880   0.7470   34.920   1.0720   36.840   1.0410 -1.922000 1.494000 
1 1 1   26   15   42 o   7.7420   2.1480   8.4430   3.1090   7.0420   2.9660 1.401000 4.297000 
1 1 1   26   15   43 o   26.090   0.9571   25.850   1.3500   26.320   1.3570 -0.4651000 1.914000 
1 1 1   26   15   44 o   21.380   1.1300   21.360   1.5690   21.400   1.6270 -0.4359000E-01 2.261000 
1 1 1   26   15   45 o   18.540   1.2850   17.610   1.9330   19.480   1.6940 -1.874000 2.570000 
1 1 1   26   15   46 o   5.8240   1.8430   6.6190   2.8180   5.0290   2.3750 1.590000 3.685000 
1 1 1   26   15   47 o   5.1200   1.6960   4.9290   2.3520   5.3110   2.4430 -0.3820000 3.391000 
1 1 1   26   15   48 o   11.950   2.0880   9.9980   3.2760   13.910   2.5910 -3.909000 4.177000 
1 1 1   26   15   49 o   18.860   1.6570   12.310   2.9560   25.410   1.5010 -13.10000 3.315000 
1 1 1   26   15   50 o   11.300   1.8690   10.560   2.8580   12.030   2.4100 -1.469000 3.738000 
1 1 1   26   15   51 o   10.520   1.9610   10.790   2.7670   10.250   2.7780 0.5373000 3.921000 
1 1 1   26   15   52 o   12.790   1.8860   14.860   2.0510   10.720   3.1650 4.140000 3.771000 
1 1 1   26   15   53 o   7.8100   2.1260   8.7130   3.0710   6.9060   2.9410 1.806000 4.252000 
1 1 1   26   15   54 o   7.3550   2.0330   6.9720   2.8410   7.7370   2.9080 -0.7658000 4.065000 
1 1 1   26   15   55 o   13.980   1.5710   13.520   2.3700   14.450   2.0630 -0.9226000 3.142000 
1 1 1   26   15   56 o   10.440   2.0950   10.270   3.2530   10.620   2.6420 -0.3461000 4.190000 
1 1 1   26   16    0 o   95.660   0.7787   95.660   0.7787   95.660   0.7787 0.000000 0.000000 
1 1 1   26   16    1 o   92.840   0.5543   93.250   0.7823   92.430   0.7856 0.8197000 1.109000 
1 1 1   26   16    2 o  136.500   0.6721  137.000   0.9540  136.100   0.9470 0.8505000 1.344000 
1 1 1   26   16    3 o   62.550   0.6438   62.940   0.9247   62.160   0.8961 0.7883000 1.288000 
1 1 1   26   16    4 o   56.560   0.5700   57.020   0.7994   56.090   0.8126 0.9306000 1.140000 
1 1 1   26   16    5 o   69.810   0.5245   70.280   0.7455   69.350   0.7380 0.9299000 1.049000 
1 1 1   26   16    6 o   96.380   0.5501   96.370   0.7819   96.380   0.7740 -0.4242000E-02 1.100000 
1 1 1   26   16    7 o   48.840   0.6096   49.440   0.8763   48.230   0.8477 1.208000 1.219000 
1 1 1   26   16    8 o   55.600   0.5590   55.470   0.8172   55.740   0.7631 -0.2729000 1.118000 
1 1 1   26   16    9 o   86.640   0.5238   86.670   0.7470   86.600   0.7345 0.7178000E-01 1.048000 
1 1 1   26   16   10 o  136.100   0.6666  135.700   0.9419  136.400   0.9435 -0.7144000 1.333000 
1 1 1   26   16   11 o   44.910   0.6189   44.480   0.8780   45.330   0.8725 -0.8422000 1.238000 
1 1 1   26   16   12 o   97.930   0.5435   98.020   0.7703   97.840   0.7671 0.1727000 1.087000 
1 1 1   26   16   13 o   49.390   0.6229   48.710   0.9537   50.070   0.8016 -1.355000 1.246000 
1 1 1   26   16   14 f   52.880   0.5551   53.050   0.8083   52.700   0.7611 0.3479000 1.110000 
1 1 1   26   16   15 o   57.990   0.5422   58.710   0.7743   57.280   0.7592 1.425000 1.084000 
1 1 1   26   16   16 o   32.970   0.7475   33.200   1.0770   32.740   1.0370 0.4615000 1.495000 
1 1 1   26   16   17 o   54.950   0.5290   55.780   0.7640   54.130   0.7320 1.658000 1.058000 
1 1 1   26   16   18 o   48.790   0.5626   49.450   0.8032   48.140   0.7879 1.311000 1.125000 
1 1 1   26   16   19 o   58.100   0.5249   58.190   0.7559   58.010   0.7284 0.1849000 1.050000 
1 1 1   26   16   20 f   16.060   1.8450   18.110   2.3100   14.000   2.8770 4.116000 3.690000 
1 1 1   26   16   21 o   58.500   0.5489   59.410   0.8234   57.590   0.7261 1.818000 1.098000 
1 1 1   26   16   22 o   48.890   0.5439   48.810   0.7832   48.980   0.7550 -0.1759000 1.088000 
1 1 1   26   16   23 o   35.690   0.6920   35.530   1.0050   35.840   0.9516 -0.3141000 1.384000 
1 1 1   26   16   24 o   37.770   0.6618   38.090   0.9563   37.450   0.9152 0.6387000 1.324000 
1 1 1   26   16   25 o   64.340   0.5006   64.910   0.7118   63.770   0.7041 1.141000 1.001000 
1 1 1   26   16   26 o   33.870   0.7310   34.880   1.0130   32.860   1.0540 2.020000 1.462000 
1 1 1   26   16   27 o   36.960   0.6902   36.510   0.9996   37.410   0.9519 -0.8963000 1.380000 
1 1 1   26   16   28 o   41.490   0.6361   41.150   0.9188   41.840   0.8800 -0.6833000 1.272000 
1 1 1   26   16   29 o   25.600   1.0170   22.480   1.6380   28.720   1.2050 -6.238000 2.034000 
1 1 1   26   16   30 o   54.660   0.6526   54.550   0.9338   54.780   0.9120 -0.2280000 1.305000 
1 1 1   26   16   31 o   56.680   0.5957   56.040   0.9269   57.320   0.7487 -1.270000 1.191000 
1 1 1   26   16   32 o   35.850   0.7549   35.720   1.0880   35.970   1.0470 -0.2580000 1.510000 
1 1 1   26   16   33 o   58.500   0.5551   58.850   0.8037   58.140   0.7661 0.7188000 1.110000 
1 1 1   26   16   34 f   50.260   0.5794   50.380   0.8402   50.150   0.7981 0.2361000 1.159000 
1 1 1   26   16   35 o   32.950   0.9333   33.030   1.3450   32.870   1.2950 0.1592000 1.867000 
1 1 1   26   16   36 o   27.860   1.0350   28.570   1.6140   27.150   1.2970 1.416000 2.071000 
1 1 1   26   16   37 o   82.210   0.5807   83.060   0.8841   81.370   0.7532 1.692000 1.161000 
1 1 1   26   16   38 o   41.040   0.7014   39.310   1.0050   42.770   0.9784 -3.461000 1.403000 
1 1 1   26   16   39 o   13.850   1.9060   14.260   2.6180   13.440   2.7690 0.8150000 3.811000 
1 1 1   26   16   40 o   6.1510   1.9520   6.1680   2.7620   6.1350   2.7590 0.3306000E-01 3.904000 
1 1 1   26   16   41 o   29.710   0.8677   29.600   1.2180   29.810   1.2360 -0.2103000 1.735000 
1 1 1   26   16   42 o   24.890   1.0350   24.240   1.5160   25.540   1.4100 -1.301000 2.070000 
1 1 1   26   16   43 o   28.060   0.9012   26.750   1.3150   29.370   1.2320 -2.625000 1.802000 
1 1 1   26   16   44 o   18.490   1.3570   16.860   2.0290   20.120   1.8010 -3.260000 2.713000 
1 1 1   26   16   45 o   12.230   1.9720   13.790   2.5020   10.680   3.0500 3.107000 3.945000 
1 1 1   26   16   46 o   22.440   1.2230   19.280   1.9960   25.610   1.4150 -6.324000 2.447000 
1 1 1   26   16   47 o   8.7090   2.0750   9.8070   2.9680   7.6110   2.9000 2.196000 4.150000 
1 1 1   26   16   48 o   21.010   1.2880   27.090   1.5380   14.920   2.0660 12.17000 2.576000 
1 1 1   26   16   49 o   5.9130   1.8150   5.1980   2.4330   6.6270   2.6950 -1.429000 3.631000 
1 1 1   26   16   50 o   24.170   0.9744   22.380   1.4980   25.970   1.2470 -3.587000 1.949000 
1 1 1   26   16   51 o   6.2780   1.9300   5.6290   2.5940   6.9270   2.8580 -1.298000 3.860000 
1 1 1   26   16   52 o   12.150   1.8950   9.8570   2.9010   14.440   2.4400 -4.583000 3.791000 
1 1 1   26   16   53 o   7.5010   2.0810   7.2370   2.9100   7.7640   2.9750 -0.5274000 4.162000 
1 1 1   26   16   54 o   8.1750   2.0630   9.0780   3.0030   7.2710   2.8310 1.807000 4.127000 
1 1 1   26   16   55 o   12.550   1.7870   11.350   2.7960   13.740   2.2260 -2.385000 3.574000 
1 1 1   26   17    0 o   74.630   0.7684   74.630   0.7684   74.630   0.7684 0.000000 0.000000 
1 1 1   26   17    1 o   82.100   0.5358   81.300   0.7612   82.900   0.7542 -1.595000 1.072000 
1 1 1   26   17    2 o  121.900   0.6242  121.600   0.8795  122.100   0.8861 -0.4391000 1.248000 
1 1 1   26   17    3 o   80.790   0.5676   80.990   0.7465   80.580   0.8552 0.4109000 1.135000 
1 1 1   26   17    4 o   99.740   0.5600  100.100   0.8024   99.400   0.7814 0.6753000 1.120000 
1 1 1   26   17    5 o   86.720   0.5381   86.400   0.7613   87.040   0.7606 -0.6411000 1.076000 
1 1 1   26   17    6 o  105.600   0.5709  105.600   0.8098  105.600   0.8048 -0.8690000E-01 1.142000 
1 1 1   26   17    7 o   29.410   0.9196   28.770   1.3160   30.050   1.2840 -1.274000 1.839000 
1 1 1   26   17    8 o   35.390   0.7806   33.940   1.1450   36.840   1.0610 -2.903000 1.561000 
1 1 1   26   17    9 o   94.620   0.5439   94.040   0.7631   95.190   0.7752 -1.151000 1.088000 
1 1 1   26   17   10 o  162.900   0.7714  162.300   1.0870  163.500   1.0950 -1.188000 1.543000 
1 1 1   26   17   11 o   45.840   0.7044   44.060   0.9424   47.630   1.0470 -3.569000 1.409000 
1 1 1   26   17   12 o   54.640   0.5608   54.070   0.8177   55.210   0.7677 -1.135000 1.122000 
1 1 1   26   17   13 o   71.830   0.5065   71.560   0.7170   72.100   0.7156 -0.5411000 1.013000 
1 1 1   26   17   14 o   40.500   0.6650   39.690   0.9453   41.310   0.9355 -1.619000 1.330000 
1 1 1   26   17   15 o   60.560   0.5270   61.130   0.7547   59.990   0.7359 1.142000 1.054000 
1 1 1   26   17   16 o   27.120   0.8691   27.570   1.2590   26.660   1.1980 0.9110000 1.738000 
1 1 1   26   17   17 o   31.580   0.7975   32.050   1.1360   31.110   1.1190 0.9405000 1.595000 
1 1 1   26   17   18 o   29.930   0.9349   31.840   1.3050   28.020   1.3390 3.811000 1.870000 
1 1 1   26   17   19 o   30.140   0.8782   27.990   1.3820   32.290   1.0840 -4.298000 1.756000 
1 1 1   26   17   20 o   47.710   0.5720   46.910   0.8405   48.510   0.7759 -1.607000 1.144000 
1 1 1   26   17   21 o   40.210   0.6388   39.650   0.9281   40.780   0.8781 -1.128000 1.278000 
1 1 1   26   17   22 o   42.530   0.6225   42.850   0.8893   42.220   0.8714 0.6273000 1.245000 
1 1 1   26   17   23 o   60.310   0.5116   60.230   0.7217   60.380   0.7252 -0.1443000 1.023000 
1 1 1   26   17   24 o   32.710   0.7322   32.780   1.0510   32.650   1.0200 0.1229000 1.464000 
1 1 1   26   17   25 o   71.930   0.5001   71.830   0.7139   72.020   0.7006 -0.1933000 1.000000 
1 1 1   26   17   26 o   24.980   0.9910   24.550   1.4830   25.410   1.3150 -0.8589000 1.982000 
1 1 1   26   17   27 o   61.480   0.5241   61.210   0.7704   61.750   0.7108 -0.5491000 1.048000 
1 1 1   26   17   28 f   28.590   0.8676   28.250   1.3050   28.920   1.1440 -0.6707000 1.735000 
1 1 1   26   17   29 o   47.140   0.6979   45.050   1.0510   49.230   0.9186 -4.172000 1.396000 
1 1 1   26   17   30 o   18.290   1.3710   19.440   1.8980   17.140   1.9790 2.294000 2.742000 
1 1 1   26   17   31 o   49.530   0.5877   49.620   0.8558   49.440   0.8058 0.1733000 1.175000 
1 1 1   26   17   32 o   52.650   0.5833   52.810   0.8340   52.490   0.8157 0.3197000 1.167000 
1 1 1   26   17   33 o   42.710   0.7010   42.470   1.0700   42.940   0.9061 -0.4712000 1.402000 
1 1 1   26   17   34 o   43.230   0.6842   43.970   1.0360   42.490   0.8936 1.485000 1.368000 
1 1 1   26   17   35 o   37.680   0.7296   39.140   1.0000   36.220   1.0620 2.917000 1.459000 
1 1 1   26   17   36 o   25.720   0.9885   25.240   1.4270   26.210   1.3680 -0.9789000 1.977000 
1 1 1   26   17   37 o   36.760   0.8234   37.490   1.2370   36.030   1.0870 1.459000 1.647000 
1 1 1   26   17   38 o   12.380   2.0530   10.490   3.1260   14.280   2.6620 -3.795000 4.106000 
1 1 1   26   17   39 o   27.190   0.9900   26.730   1.4190   27.650   1.3810 -0.9281000 1.980000 
1 1 1   26   17   40 o   14.750   1.7870   13.280   2.7440   16.220   2.2890 -2.936000 3.573000 
1 1 1   26   17   41 o   10.970   2.0850   12.760   2.7260   9.1820   3.1550 3.574000 4.170000 
1 1 1   26   17   42 o   7.5490   2.0760   9.0340   3.1450   6.0650   2.7100 2.969000 4.152000 
1 1 1   26   17   43 o   34.900   0.7495   34.020   1.1010   35.770   1.0180 -1.750000 1.499000 
1 1 1   26   17   44 o   29.970   0.7829   29.970   1.1890   29.970   1.0190 -0.2178000E-02 1.566000 
1 1 1   26   17   45 o   4.7070   1.5990   3.9390   1.9740   5.4750   2.5160 -1.535000 3.198000 
1 1 1   26   17   46 o   4.6340   1.5740   4.7200   2.2690   4.5470   2.1820 0.1731000 3.148000 
1 1 1   26   17   47 o   17.870   1.2200   18.200   1.7960   17.540   1.6500 0.6647000 2.439000 
1 1 1   26   17   48 o   24.680   1.2130   19.420   2.0310   29.950   1.3280 -10.53000 2.426000 
1 1 1   26   17   49 o   6.7310   1.9750   6.3180   2.7370   7.1430   2.8470 -0.8245000 3.949000 
1 1 1   26   17   50 o   9.1460   1.8620   5.8780   2.6570   12.410   2.6110 -6.536000 3.725000 
1 1 1   26   17   51 o   7.7790   2.2330   7.9450   3.1460   7.6130   3.1710 0.3320000 4.467000 
1 1 1   26   17   52 o   8.1360   2.0740   5.5890   2.5290   10.680   3.2870 -5.094000 4.147000 
1 1 1   26   17   53 o   7.7950   2.0820   8.2270   3.0150   7.3630   2.8730 0.8638000 4.165000 
1 1 1   26   17   54 o   6.4550   1.9200   5.7070   2.5760   7.2020   2.8470 -1.495000 3.839000 
1 1 1   26   17   55 o   5.7820   1.8140   6.8230   2.8370   4.7410   2.2610 2.082000 3.628000 
1 1 1   26   18    0 o   31.460   1.2400   31.460   1.2400   31.460   1.2400 0.000000 0.000000 
1 1 1   26   18    1 o  119.200   0.6165  119.500   0.8762  118.800   0.8676 0.7821000 1.233000 
1 1 1   26   18    2 o   57.840   0.5820   57.750   0.8314   57.940   0.8147 -0.1913000 1.164000 
1 1 1   26   18    3 o  101.400   0.5639  100.700   0.8042  102.000   0.7906 -1.303000 1.128000 
1 1 1   26   18    4 o  113.100   0.5952  111.700   0.8299  114.600   0.8533 -2.903000 1.190000 
1 1 1   26   18    5 o   94.230   0.5467   94.030   0.7778   94.430   0.7684 -0.4061000 1.093000 
1 1 1   26   18    6 o   48.680   0.6097   48.370   0.8742   48.980   0.8500 -0.6145000 1.219000 
1 1 1   26   18    7 o   68.900   0.5245   68.850   0.7386   68.950   0.7450 -0.9217000E-01 1.049000 
1 1 1   26   18    8 o   63.660   0.5302   63.140   0.7549   64.190   0.7448 -1.048000 1.060000 
1 1 1   26   18    9 o   32.240   0.8241   32.180   1.1910   32.290   1.1390 -0.1127000 1.648000 
1 1 1   26   18   10 o  107.100   0.5727  106.300   0.8112  107.900   0.8085 -1.625000 1.145000 
1 1 1   26   18   11 o  102.200   0.5561  102.100   0.7906  102.200   0.7821 -0.9988000E-01 1.112000 
1 1 1   26   18   12 o   73.950   0.5124   73.330   0.7295   74.560   0.7196 -1.233000 1.025000 
1 1 1   26   18   13 o   31.260   0.8214   31.310   1.2120   31.210   1.1090 0.1045000 1.643000 
1 1 1   26   18   14 o   46.500   0.5819   45.750   0.8644   47.240   0.7794 -1.485000 1.164000 
1 1 1   26   18   15 o   90.090   0.5253   90.940   0.7491   89.240   0.7366 1.695000 1.051000 
1 1 1   26   18   16 o   40.450   0.6698   39.530   0.9801   41.360   0.9131 -1.828000 1.340000 
1 1 1   26   18   17 o   45.410   0.7504   45.730   0.9971   45.080   1.1220 0.6462000 1.501000 
1 1 1   26   18   18 o   38.980   0.8432   41.800   1.2440   36.150   1.1390 5.647000 1.686000 
1 1 1   26   18   19 o   64.730   0.5136   64.690   0.7477   64.780   0.7042 -0.8320000E-01 1.027000 
1 1 1   26   18   20 o   48.750   0.5646   48.870   0.8233   48.640   0.7729 0.2290000 1.129000 
1 1 1   26   18   21 o   28.360   0.8568   28.400   1.2000   28.320   1.2230 0.8431000E-01 1.714000 
1 1 1   26   18   22 o   37.180   0.6820   37.420   0.9852   36.930   0.9434 0.4855000 1.364000 
1 1 1   26   18   23 o   21.610   1.1210   22.600   1.5720   20.610   1.5980 1.993000 2.242000 
1 1 1   26   18   24 o   39.460   0.6652   39.370   0.9699   39.550   0.9106 -0.1801000 1.330000 
1 1 1   26   18   25 o   57.400   0.5415   57.890   0.7623   56.920   0.7693 0.9721000 1.083000 
1 1 1   26   18   26 o   61.010   0.5169   61.440   0.7496   60.570   0.7120 0.8720000 1.034000 
1 1 1   26   18   27 o   58.250   0.5289   58.890   0.7658   57.610   0.7296 1.288000 1.058000 
1 1 1   26   18   28 o   56.930   0.5995   56.270   0.9461   57.600   0.7367 -1.332000 1.199000 
1 1 1   26   18   29 o   48.040   0.6573   48.430   1.0270   47.650   0.8210 0.7776000 1.315000 
1 1 1   26   18   30 o   28.730   0.9734   28.190   1.4910   29.270   1.2520 -1.080000 1.947000 
1 1 1   26   18   31 o   76.980   0.5704   77.880   0.8754   76.080   0.7315 1.798000 1.141000 
1 1 1   26   18   32 o   49.260   0.6461   48.820   0.9928   49.710   0.8270 -0.8948000 1.292000 
1 1 1   26   18   33 o   9.3330   2.1850   10.650   3.0640   8.0200   3.1140 2.625000 4.369000 
1 1 1   26   18   34 o   17.120   1.6980   15.650   2.7470   18.580   1.9950 -2.929000 3.395000 
1 1 1   26   18   35 o   60.480   0.5496   60.430   0.7740   60.520   0.7806 -0.9305000E-01 1.099000 
1 1 1   26   18   36 o   31.880   0.8974   32.330   1.3190   31.430   1.2170 0.8981000 1.795000 
1 1 1   26   18   37 o   17.350   1.6640   16.450   2.5820   18.260   2.1010 -1.811000 3.329000 
1 1 1   26   18   38 o   15.280   1.7730   12.350   2.9250   18.210   2.0040 -5.860000 3.546000 
1 1 1   26   18   39 o   8.0570   2.1870   7.2640   2.9980   8.8490   3.1850 -1.585000 4.374000 
1 1 1   26   18   40 o   9.9530   2.2440   10.320   3.1380   9.5880   3.2100 0.7306000 4.489000 
1 1 1   26   18   41 o   18.580   1.5110   19.520   1.8720   17.630   2.3730 1.890000 3.023000 
1 1 1   26   18   42 o   16.560   1.3820   17.620   1.9270   15.490   1.9830 2.125000 2.765000 
1 1 1   26   18   43 o   13.370   1.7710   13.720   2.5330   13.020   2.4760 0.6985000 3.542000 
1 1 1   26   18   44 o   8.7590   2.1010   9.8700   3.0750   7.6470   2.8640 2.223000 4.203000 
1 1 1   26   18   45 o   40.940   0.7659   41.970   1.0810   39.900   1.0850 2.068000 1.532000 
1 1 1   26   18   46 o   28.640   0.8409   27.120   1.2150   30.150   1.1620 -3.028000 1.682000 
1 1 1   26   18   47 o   6.3110   1.8060   8.6860   3.0300   3.9350   1.9670 4.750000 3.612000 
1 1 1   26   18   48 o   7.9930   2.0960   8.5750   3.0460   7.4110   2.8800 1.164000 4.192000 
1 1 1   26   18   49 o   11.260   1.9920   8.9650   3.0860   13.550   2.5200 -4.580000 3.984000 
1 1 1   26   18   50 o   10.970   2.1170   13.100   2.7180   8.8390   3.2480 4.264000 4.235000 
1 1 1   26   18   51 o   12.150   2.1180   10.580   3.0400   13.720   2.9490 -3.146000 4.235000 
1 1 1   26   18   52 o   14.340   1.6550   14.080   2.3110   14.600   2.3700 -0.5174000 3.311000 
1 1 1   26   18   53 o   8.5680   2.0270   6.9270   2.8610   10.210   2.8730 -3.284000 4.054000 
1 1 1   26   18   54 o   8.3590   2.0700   9.4880   2.9960   7.2290   2.8580 2.258000 4.140000 
1 1 1   26   19    0 o  115.700   0.8609  115.700   0.8609  115.700   0.8609 0.000000 0.000000 
1 1 1   26   19    1 o   99.240   0.5638   99.320   0.8073   99.150   0.7871 0.1747000 1.128000 
1 1 1   26   19    2 o   51.590   0.6042   51.140   0.8697   52.030   0.8390 -0.8896000 1.208000 
1 1 1   26   19    3 o   21.420   1.2660   21.250   1.7620   21.590   1.8170 -0.3389000 2.531000 
1 1 1   26   19    4 o   38.510   0.7428   38.300   1.0630   38.720   1.0370 -0.4159000 1.486000 
1 1 1   26   19    5 o  128.200   0.6452  127.500   0.9102  128.800   0.9148 -1.306000 1.290000 
1 1 1   26   19    6 o   37.170   0.7417   36.710   1.0820   37.620   1.0150 -0.9108000 1.483000 
1 1 1   26   19    7 o   46.470   0.6304   46.330   0.8912   46.610   0.8919 -0.2775000 1.261000 
1 1 1   26   19    8 o   71.950   0.5292   71.700   0.7432   72.210   0.7536 -0.5063000 1.058000 
1 1 1   26   19    9 o   17.370   1.4830   17.440   2.1090   17.300   2.0850 0.1397000 2.966000 
1 1 1   26   19   10 o   58.090   0.5589   58.670   0.8138   57.510   0.7662 1.160000 1.118000 
1 1 1   26   19   11 o   26.040   1.0270   25.340   1.5490   26.730   1.3510 -1.387000 2.055000 
1 1 1   26   19   12 f   50.280   0.6245   49.510   0.8584   51.050   0.9073 -1.544000 1.249000 
1 1 1   26   19   13 o   18.970   1.3600   19.430   1.8710   18.500   1.9730 0.9350000 2.719000 
1 1 1   26   19   14 o   47.260   0.6141   46.960   0.8703   47.570   0.8667 -0.6024000 1.228000 
1 1 1   26   19   15 o   68.120   0.5759   68.600   0.8911   67.640   0.7297 0.9597000 1.152000 
1 1 1   26   19   16 o   55.550   0.5560   54.780   0.8059   56.310   0.7663 -1.531000 1.112000 
1 1 1   26   19   17 o   55.420   0.6763   55.250   0.8545   55.600   1.0480 -0.3475000 1.353000 
1 1 1   26   19   18 o   20.450   1.2850   23.480   1.7850   17.420   1.8500 6.060000 2.571000 
1 1 1   26   19   19 o   16.950   1.4560   16.470   2.2100   17.420   1.8950 -0.9492000 2.911000 
1 1 1   26   19   20 o   56.060   0.5331   55.850   0.7485   56.260   0.7593 -0.4066000 1.066000 
1 1 1   26   19   21 o   81.980   0.5124   82.280   0.7350   81.680   0.7141 0.5940000 1.025000 
1 1 1   26   19   22 o   34.470   0.7468   34.390   1.0790   34.540   1.0330 -0.1501000 1.494000 
1 1 1   26   19   23 o   32.030   0.7882   31.340   1.1440   32.730   1.0840 -1.389000 1.576000 
1 1 1   26   19   24 o   38.060   0.8449   36.210   1.4330   39.910   0.8950 -3.706000 1.690000 
1 1 1   26   19   25 o   63.000   0.5189   62.220   0.7478   63.780   0.7197 -1.556000 1.038000 
1 1 1   26   19   26 o   37.380   0.7414   37.620   1.0010   37.130   1.0940 0.4921000 1.483000 
1 1 1   26   19   27 o   46.670   0.6565   46.770   1.0230   46.570   0.8235 0.2038000 1.313000 
1 1 1   26   19   28 o   27.160   1.4350  ?   ?    27.160   1.4350      ?      ? 
1 1 1   26   19   29 o   70.510   0.6371   69.950   1.0440   71.060   0.7306 -1.111000 1.274000 
1 1 1   26   19   30 o   25.400   1.0010   24.690   1.4650   26.110   1.3650 -1.419000 2.002000 
1 1 1   26   19   31 o   35.010   0.7633   35.020   1.0960   35.000   1.0620 0.2696000E-01 1.527000 
1 1 1   26   19   32 o   30.600   0.8611   30.600   1.2450   30.590   1.1900 0.4898000E-02 1.722000 
1 1 1   26   19   33 o   72.480   0.5309   72.970   0.7436   72.000   0.7580 0.9737000 1.062000 
1 1 1   26   19   34 o   13.540   1.9350   13.380   2.7030   13.700   2.7700 -0.3252000 3.870000 
1 1 1   26   19   35 o   37.110   0.7396   37.580   1.0410   36.630   1.0510 0.9471000 1.479000 
1 1 1   26   19   36 o   63.890   0.7578   64.860   1.0330   62.920   1.1090 1.938000 1.516000 
1 1 1   26   19   37 o   37.040   0.7490   37.840   1.0390   36.230   1.0790 1.613000 1.498000 
1 1 1   26   19   38 f   32.580   0.8318   32.370   1.1410   32.780   1.2110 -0.4095000 1.664000 
1 1 1   26   19   39 o   19.750   1.2410   19.270   1.9530   20.220   1.5320 -0.9478000 2.483000 
1 1 1   26   19   40 o   5.5180   1.8110   5.6060   2.6070   5.4310   2.5150 0.1754000 3.622000 
1 1 1   26   19   41 o   9.8180   2.2120   11.020   3.0600   8.6200   3.1950 2.397000 4.424000 
1 1 1   26   19   42 o   18.990   1.2200   18.960   1.8570   19.020   1.5820 -0.5963000E-01 2.440000 
1 1 1   26   19   43 o   12.840   1.8950   12.030   2.8520   13.650   2.4980 -1.617000 3.791000 
1 1 1   26   19   44 o   16.220   1.5320   15.380   2.2910   17.060   2.0330 -1.682000 3.063000 
1 1 1   26   19   45 o   28.160   0.8840   28.850   1.2710   27.480   1.2290 1.370000 1.768000 
1 1 1   26   19   46 o   6.9120   1.9710   5.3340   2.5000   8.4910   3.0480 -3.158000 3.942000 
1 1 1   26   19   47 o   14.820   1.7830   11.170   3.0720   18.480   1.8100 -7.314000 3.566000 
1 1 1   26   19   48 o   11.710   2.0420   12.710   2.8200   10.720   2.9550 1.992000 4.085000 
1 1 1   26   19   49 o   18.370   1.3460   17.890   1.9760   18.850   1.8280 -0.9565000 2.692000 
1 1 1   26   19   50 o   15.830   1.8970   14.490   2.6060   17.170   2.7560 -2.679000 3.793000 
1 1 1   26   19   51 o   10.090   2.1640   10.840   3.0920   9.3390   3.0270 1.504000 4.327000 
1 1 1   26   19   52 o   15.870   1.4760   15.290   2.1180   16.460   2.0570 -1.170000 2.953000 
1 1 1   26   19   53 f   9.5280   2.0060   11.880   2.8160   7.1740   2.8590 4.708000 4.013000 
1 1 1   26   19   54 o   11.440   1.9390   13.630   2.4460   9.2560   3.0090 4.372000 3.878000 
1 1 1   26   20    0 o  159.400   1.0800  159.400   1.0800  159.400   1.0800 0.000000 0.000000 
1 1 1   26   20    1 o   67.680   0.5387   67.500   0.7599   67.860   0.7639 -0.3615000 1.077000 
1 1 1   26   20    2 o   57.890   0.5690   58.120   0.8248   57.650   0.7842 0.4720000 1.138000 
1 1 1   26   20    3 o   91.210   0.5494   89.840   0.7616   92.590   0.7921 -2.753000 1.099000 
1 1 1   26   20    4 o   48.820   0.6152   49.110   0.8774   48.530   0.8625 0.5817000 1.230000 
1 1 1   26   20    5 o   40.870   0.6790   40.410   0.9575   41.330   0.9631 -0.9246000 1.358000 
1 1 1   26   20    6 o   64.780   0.5379   63.910   0.7656   65.650   0.7558 -1.732000 1.076000 
1 1 1   26   20    7 o   77.030   0.5308   77.600   0.7582   76.460   0.7431 1.144000 1.062000 
1 1 1   26   20    8 o   61.370   0.5429   61.080   0.7878   61.660   0.7473 -0.5783000 1.086000 
1 1 1   26   20    9 o   45.620   0.6158   45.790   0.8875   45.460   0.8539 0.3362000 1.232000 
1 1 1   26   20   10 o   45.070   0.6402   44.190   0.9326   45.960   0.8775 -1.770000 1.280000 
1 1 1   26   20   11 o   46.530   0.6225   47.380   0.8857   45.690   0.8750 1.686000 1.245000 
1 1 1   26   20   12 o   40.350   0.7385   39.520   1.1320   41.190   0.9492 -1.662000 1.477000 
1 1 1   26   20   13 o   47.420   0.6137   47.420   0.8729   47.430   0.8628 -0.6367000E-02 1.227000 
1 1 1   26   20   14 o   76.900   0.6192   75.610   0.8795   78.200   0.8719 -2.584000 1.238000 
1 1 1   26   20   15 o   53.840   0.6887   50.450   1.1570   57.230   0.7481 -6.781000 1.377000 
1 1 1   26   20   16 o   19.320   1.3560   17.720   2.1220   20.920   1.6890 -3.206000 2.712000 
1 1 1   26   20   17 o   20.540   1.2010   18.300   1.8960   22.780   1.4740 -4.476000 2.402000 
1 1 1   26   20   18 o   57.120   0.5285   56.880   0.7522   57.360   0.7424 -0.4796000 1.057000 
1 1 1   26   20   19 o   13.680   1.8360   15.150   2.4610   12.220   2.7260 2.933000 3.673000 
1 1 1   26   20   20 o   14.570   1.6920   17.320   2.0040   11.810   2.7260 5.514000 3.383000 
1 1 1   26   20   21 o   66.280   0.5170   66.510   0.7352   66.060   0.7271 0.4420000 1.034000 
1 1 1   26   20   22 o   58.380   0.5887   58.210   0.8984   58.540   0.7610 -0.3259000 1.177000 
1 1 1   26   20   23 o   36.180   0.8961   34.070   1.2340   38.290   1.2990 -4.228000 1.792000 
1 1 1   26   20   24 o   67.330   0.5131   67.560   0.7264   67.100   0.7248 0.4549000 1.026000 
1 1 1   26   20   25 o   15.900   1.6610   16.450   2.4290   15.350   2.2660 1.099000 3.322000 
1 1 1   26   20   26 o   8.5030   2.1710   6.7260   2.9860   10.280   3.1520 -3.554000 4.342000 
1 1 1   26   20   27 o   56.980   0.6812   55.470   1.1370   58.480   0.7501 -3.016000 1.362000 
1 1 1   26   20   28 o   33.080   0.8674   34.150   1.1920   32.010   1.2600 2.141000 1.735000 
1 1 1   26   20   29 o   43.070   0.6369   42.090   0.9020   44.050   0.8994 -1.956000 1.274000 
1 1 1   26   20   30 o   32.540   0.8110   33.630   1.1100   31.460   1.1830 2.170000 1.622000 
1 1 1   26   20   31 o   24.110   1.0820   22.500   1.6110   25.720   1.4440 -3.221000 2.163000 
1 1 1   26   20   32 o   11.700   2.1230   13.330   2.8030   10.080   3.1910 3.246000 4.247000 
1 1 1   26   20   33 o   52.480   0.5949   51.630   0.8541   53.340   0.8283 -1.705000 1.190000 
1 1 1   26   20   34 o   29.380   0.8893   28.400   1.2860   30.350   1.2290 -1.957000 1.779000 
1 1 1   26   20   35 o   46.600   0.7123   47.500   0.8929   45.700   1.1100 1.801000 1.425000 
1 1 1   26   20   36 o   35.050   0.7316   34.960   1.0730   35.130   0.9952 -0.1671000 1.463000 
1 1 1   26   20   37 o   28.710   0.8922   26.260   1.3930   31.160   1.1150 -4.907000 1.784000 
1 1 1   26   20   38 o   29.780   0.8630   29.200   1.3130   30.360   1.1200 -1.152000 1.726000 
1 1 1   26   20   39 o   10.470   2.0890   8.7610   3.1600   12.180   2.7350 -3.418000 4.179000 
1 1 1   26   20   40 o   13.150   2.3910   13.980   3.5670   12.330   3.1840 1.650000 4.781000 
1 1 1   26   20   41 o   21.480   1.1670   20.590   1.7530   22.370   1.5420 -1.777000 2.334000 
1 1 1   26   20   42 o   9.4350   2.1870   8.1330   3.0520   10.740   3.1330 -2.604000 4.374000 
1 1 1   26   20   43 o   16.430   1.5680   15.130   2.3720   17.740   2.0510 -2.603000 3.136000 
1 1 1   26   20   44 o   29.020   0.9983   29.560   1.5400   28.480   1.2710 1.075000 1.997000 
1 1 1   26   20   45 o   30.820   0.8276   31.210   1.2080   30.430   1.1320 0.7832000 1.655000 
1 1 1   26   20   46 o   8.3230   1.8490   12.070   2.9450   4.5800   2.2360 7.487000 3.698000 
1 1 1   26   20   47 o   10.980   2.2570   9.3840   3.2170   12.580   3.1650 -3.198000 4.513000 
1 1 1   26   20   48 o   14.010   1.7870   13.270   2.6720   14.750   2.3720 -1.480000 3.573000 
1 1 1   26   20   49 o   11.320   2.2320   10.190   3.1170   12.440   3.1950 -2.249000 4.464000 
1 1 1   26   20   50 o   11.290   3.0080   11.290   3.0080  ?   ?       ?      ? 
1 1 1   26   20   51 o   7.5780   1.9800   5.4450   2.5290   9.7110   3.0470 -4.266000 3.960000 
1 1 1   26   20   52 o   20.440   1.1770   22.000   1.5490   18.870   1.7720 3.124000 2.354000 
1 1 1   26   20   53 o   11.730   1.9190   9.7100   3.0270   13.750   2.3610 -4.043000 3.839000 
1 1 1   26   20   54 o   18.310   1.8050   15.970   3.0740   20.660   1.8930 -4.691000 3.610000 
1 1 1   26   21    0 o  168.700   1.1320  168.700   1.1320  168.700   1.1320 0.000000 0.000000 
1 1 1   26   21    1 o   98.270   0.5596   99.110   0.7996   97.430   0.7831 1.681000 1.119000 
1 1 1   26   21    2 o  113.000   0.6008  113.900   0.8629  112.200   0.8363 1.694000 1.202000 
1 1 1   26   21    3 o  145.900   0.7114  145.400   1.0020  146.500   1.0100 -1.081000 1.423000 
1 1 1   26   21    4 o   47.780   0.6346   47.650   0.9045   47.910   0.8904 -0.2633000 1.269000 
1 1 1   26   21    5 o   34.080   0.7981   34.300   1.1410   33.850   1.1160 0.4458000 1.596000 
1 1 1   26   21    6 o   65.760   0.5376   66.130   0.7643   65.390   0.7563 0.7388000 1.075000 
1 1 1   26   21    7 o   49.000   0.6125   48.220   0.8877   49.770   0.8440 -1.546000 1.225000 
1 1 1   26   21    8 o   59.000   0.5516   59.370   0.7999   58.630   0.7596 0.7377000 1.103000 
1 1 1   26   21    9 o   24.630   1.0510   23.070   1.6240   26.200   1.3340 -3.134000 2.102000 
1 1 1   26   21   10 o   23.510   1.1220   23.010   1.6460   24.020   1.5260 -1.009000 2.244000 
1 1 1   26   21   11 o   31.310   0.8492   31.380   1.1820   31.240   1.2200 0.1348000 1.698000 
1 1 1   26   21   12 o   22.970   1.1970   22.830   1.5950   23.120   1.7860 -0.2866000 2.395000 
1 1 1   26   21   13 o   42.830   0.7517   42.930   1.1020   42.740   1.0220 0.1845000 1.503000 
1 1 1   26   21   14 o   47.390   0.6045   47.090   0.8685   47.680   0.8412 -0.5908000 1.209000 
1 1 1   26   21   15 o   9.2970   2.1690   8.4100   3.1160   10.180   3.0180 -1.774000 4.338000 
1 1 1   26   21   16 o   39.230   0.6743   38.920   0.9958   39.540   0.9094 -0.6212000 1.349000 
1 1 1   26   21   17 o   30.450   0.8360   29.400   1.2830   31.490   1.0720 -2.090000 1.672000 
1 1 1   26   21   18 o   67.990   0.5122   68.490   0.7200   67.480   0.7286 1.008000 1.024000 
1 1 1   26   21   19 o   28.010   0.8762   28.020   1.2460   27.990   1.2320 0.2463000E-01 1.752000 
1 1 1   26   21   20 o   57.330   0.5344   58.150   0.7596   56.510   0.7519 1.639000 1.069000 
1 1 1   26   21   21 o   70.940   0.5090   71.320   0.7220   70.560   0.7178 0.7556000 1.018000 
1 1 1   26   21   22 o   36.820   0.7820   37.650   1.2060   36.000   0.9962 1.651000 1.564000 
1 1 1   26   21   23 o   6.9760   2.1040   7.0000   3.0360   6.9520   2.9130 0.4796000E-01 4.207000 
1 1 1   26   21   24 o   51.770   0.5630   51.990   0.7868   51.560   0.8056 0.4277000 1.126000 
1 1 1   26   21   25 o   50.200   0.5791   50.310   0.8177   50.090   0.8203 0.2238000 1.158000 
1 1 1   26   21   26 o   5.8360   1.8750   5.1330   2.4420   6.5400   2.8470 -1.407000 3.751000 
1 1 1   26   21   27 o   27.210   1.0210   26.780   1.5230   27.640   1.3600 -0.8607000 2.042000 
1 1 1   26   21   28 o   40.070   0.6971   40.200   0.9502   39.950   1.0200 0.2433000 1.394000 
1 1 1   26   21   29 o   18.110   1.3980   18.450   1.9110   17.780   2.0420 0.6661000 2.797000 
1 1 1   26   21   30 o   33.710   0.7961   34.940   1.1030   32.480   1.1490 2.464000 1.592000 
1 1 1   26   21   31 o   21.770   1.1950   20.650   1.8030   22.890   1.5700 -2.242000 2.391000 
1 1 1   26   21   32 o   42.940   0.6685   42.150   0.9726   43.740   0.9174 -1.587000 1.337000 
1 1 1   26   21   33 f   19.400   1.3300   17.840   2.1730   20.960   1.5350 -3.118000 2.660000 
1 1 1   26   21   34 o   58.730   0.6170   57.480   0.9465   59.970   0.7918 -2.492000 1.234000 
1 1 1   26   21   35 o   6.9180   2.0010   8.7560   3.1930   5.0800   2.4120 3.676000 4.002000 
1 1 1   26   21   36 f   18.590   1.3680   19.170   1.9910   18.000   1.8760 1.165000 2.735000 
1 1 1   26   21   37 o  10.0000   2.2750   9.3050   3.1740   10.700   3.2590 -1.393000 4.549000 
1 1 1   26   21   38 o   8.4610   2.2330   9.2630   3.2350   7.6590   3.0780 1.604000 4.465000 
1 1 1   26   21   39 o   17.030   1.5410   16.380   2.2500   17.670   2.1060 -1.291000 3.082000 
1 1 1   26   21   40 f   12.720   2.2130   13.370   3.2350   12.080   3.0190 1.286000 4.425000 
1 1 1   26   21   41 o   6.5420   1.9770   5.2520   2.4790   7.8320   3.0810 -2.580000 3.955000 
1 1 1   26   21   42 o   22.860   1.0810   21.830   1.5880   23.890   1.4680 -2.057000 2.163000 
1 1 1   26   21   43 o   13.820   2.0740   14.860   2.5170   12.770   3.2960 2.090000 4.147000 
1 1 1   26   21   44 o   17.480   1.5120   15.350   2.4360   19.600   1.7910 -4.244000 3.024000 
1 1 1   26   21   45 o   10.910   2.1240   10.920   2.9970   10.910   3.0100 0.1538000E-01 4.248000 
1 1 1   26   21   46 f   7.4130   2.1090   6.7450   2.8880   8.0800   3.0740 -1.335000 4.218000 
1 1 1   26   21   47 o   16.390   1.5370   16.760   2.1330   16.010   2.2130 0.7538000 3.074000 
1 1 1   26   21   48 o   14.550   1.7430   13.890   2.6150   15.220   2.3060 -1.334000 3.486000 
1 1 1   26   21   49 f   11.530   2.3490   13.580   3.2430   9.4870   3.3980 4.091000 4.698000 
1 1 1   26   21   50 o   7.7710   2.1500   7.2820   3.0100   8.2600   3.0720 -0.9778000 4.301000 
1 1 1   26   21   51 o   9.9650   2.1770   9.1040   3.1380   10.830   3.0180 -1.721000 4.354000 
1 1 1   26   21   52 o   9.4370   2.1080   10.690   2.9240   8.1810   3.0360 2.512000 4.215000 
1 1 1   26   21   53 o   6.1080   1.8980   5.5880   2.5660   6.6270   2.7970 -1.038000 3.795000 
1 1 1   26   22    0 o   33.950   1.1630   33.950   1.1630   33.950   1.1630 0.000000 0.000000 
1 1 1   26   22    1 o   25.650   1.0730   26.300   1.5060   24.990   1.5300 1.311000 2.147000 
1 1 1   26   22    2 o   99.030   0.5658   99.380   0.8087   98.680   0.7915 0.6995000 1.132000 
1 1 1   26   22    3 o   84.940   0.5443   85.210   0.7757   84.680   0.7639 0.5284000 1.089000 
1 1 1   26   22    4 o   68.460   0.5402   68.290   0.7595   68.630   0.7684 -0.3404000 1.080000 
1 1 1   26   22    5 o   90.640   0.5488   90.060   0.7681   91.230   0.7841 -1.163000 1.098000 
1 1 1   26   22    6 o   33.090   0.8329   33.020   1.1720   33.150   1.1840 -0.1257000 1.666000 
1 1 1   26   22    7 o   82.850   0.5360   82.640   0.7557   83.060   0.7603 -0.4204000 1.072000 
1 1 1   26   22    8 o   69.870   0.5482   69.310   0.7876   70.430   0.7628 -1.120000 1.096000 
1 1 1   26   22    9 o   62.360   0.5572   63.270   0.8059   61.460   0.7696 1.810000 1.114000 
1 1 1   26   22   10 o   28.660   1.0920   28.170   1.5650   29.150   1.5220 -0.9781000 2.183000 
1 1 1   26   22   11 o  102.700   0.7292  107.000   0.9508   98.410   1.1060 8.544000 1.458000 
1 1 1   26   22   12 o   53.420   0.6336   52.090   0.8435   54.750   0.9458 -2.661000 1.267000 
1 1 1   26   22   13 o   58.280   0.5375   58.500   0.7461   58.060   0.7741 0.4395000 1.075000 
1 1 1   26   22   14 o   25.180   0.9729   24.690   1.4340   25.670   1.3150 -0.9722000 1.946000 
1 1 1   26   22   15 f   32.220   0.8128   32.250   1.1760   32.190   1.1230 0.5946000E-01 1.626000 
1 1 1   26   22   16 f   65.520   0.5154   64.930   0.7327   66.110   0.7251 -1.180000 1.031000 
1 1 1   26   22   17 o   31.750   0.7809   32.400   1.1350   31.090   1.0730 1.317000 1.562000 
1 1 1   26   22   18 o   43.360   0.6660   44.130   1.0070   42.590   0.8717 1.539000 1.332000 
1 1 1   26   22   19 o   33.440   0.8992   31.660   1.4680   35.220   1.0390 -3.559000 1.798000 
1 1 1   26   22   20 o   51.850   0.6556   53.690   0.9295   50.020   0.9248 3.669000 1.311000 
1 1 1   26   22   21 o   70.730   0.5114   71.020   0.7129   70.440   0.7334 0.5848000 1.023000 
1 1 1   26   22   22 o   30.240   0.8329   29.700   1.1940   30.780   1.1620 -1.078000 1.666000 
1 1 1   26   22   23 o   48.200   0.6775   46.840   0.9613   49.560   0.9550 -2.728000 1.355000 
1 1 1   26   22   24 o   45.630   0.6152   46.970   0.8429   44.290   0.8963 2.677000 1.230000 
1 1 1   26   22   25 o   60.230   0.5435   59.140   0.7748   61.310   0.7624 -2.171000 1.087000 
1 1 1   26   22   26 o   25.150   0.9851   24.890   1.3660   25.410   1.4200 -0.5224000 1.970000 
1 1 1   26   22   27 o   34.920   0.7556   34.430   1.0600   35.420   1.0770 -0.9943000 1.511000 
1 1 1   26   22   28 o   53.650   0.5740   54.190   0.8063   53.120   0.8173 1.070000 1.148000 
1 1 1   26   22   29 o   33.870   0.7426   33.590   1.1280   34.150   0.9657 -0.5576000 1.485000 
1 1 1   26   22   30 o   21.200   1.1740   21.130   1.6960   21.280   1.6240 -0.1429000 2.349000 
1 1 1   26   22   31 o   30.110   0.8541   30.270   1.2220   29.950   1.1930 0.3189000 1.708000 
1 1 1   26   22   32 o   15.920   1.6370   18.240   1.9830   13.600   2.6040 4.647000 3.273000 
1 1 1   26   22   33 o   18.370   1.4670   18.880   1.9440   17.860   2.1970 1.020000 2.934000 
1 1 1   26   22   34 o   10.180   2.3110   9.1100   3.3840   11.250   3.1490 -2.143000 4.623000 
1 1 1   26   22   35 o   32.060   0.8644   32.360   1.2190   31.760   1.2260 0.6008000 1.729000 
1 1 1   26   22   36 o   6.1680   1.9610   6.6260   2.8960   5.7110   2.6440 0.9159000 3.921000 
1 1 1   26   22   37 o   7.6870   2.1430   8.9940   3.2210   6.3800   2.8270 2.614000 4.285000 
1 1 1   26   22   38 o   10.930   2.2100   9.8730   3.1750   11.990   3.0750 -2.119000 4.420000 
1 1 1   26   22   39 o   5.9050   1.9000   5.0620   2.4290   6.7470   2.9230 -1.685000 3.800000 
1 1 1   26   22   40 o   18.930   1.3700   19.750   1.8790   18.110   1.9950 1.639000 2.740000 
1 1 1   26   22   41 o   9.1330   2.2290   9.2060   3.1310   9.0600   3.1740 0.1456000 4.458000 
1 1 1   26   22   42 o   16.060   1.5680   15.120   2.3560   17.010   2.0710 -1.887000 3.136000 
1 1 1   26   22   43 o   13.950   1.8020   14.880   2.3970   13.020   2.6930 1.860000 3.605000 
1 1 1   26   22   44 f   37.320   0.7199   38.480   0.9926   36.160   1.0430 2.325000 1.440000 
1 1 1   26   22   45 o   20.050   1.2920   24.060   1.4160   16.030   2.1620 8.025000 2.584000 
1 1 1   26   22   46 o   10.450   2.1130   12.060   2.8240   8.8410   3.1440 3.214000 4.226000 
1 1 1   26   22   47 o   18.310   1.3710   19.120   1.7670   17.500   2.0970 1.621000 2.742000 
1 1 1   26   22   48 o   6.0520   1.9140   5.1520   2.4430   6.9520   2.9480 -1.800000 3.829000 
1 1 1   26   22   49 o   5.1030   1.7250   4.7270   2.3150   5.4800   2.5580 -0.7537000 3.451000 
1 1 1   26   22   50 o   11.100   2.1740   10.830   3.1380   11.370   3.0080 -0.5426000 4.347000 
1 1 1   26   22   51 o   14.170   1.8280   17.020   2.1690   11.320   2.9430 5.700000 3.656000 
1 1 1   26   22   52 o   8.0600   2.1290   7.4440   2.9760   8.6760   3.0450 -1.231000 4.258000 
1 1 1   26   22   53 o   9.9570   2.4450   9.5680   3.6250   10.350   3.2830 -0.7777000 4.890000 
1 1 1   26   23    0 o   34.770   1.1990   34.770   1.1990   34.770   1.1990 0.000000 0.000000 
1 1 1   26   23    1 o   81.960   0.5399   81.200   0.7549   82.720   0.7721 -1.520000 1.080000 
1 1 1   26   23    2 o   40.600   0.7208   39.970   1.0390   41.230   1.0000 -1.251000 1.442000 
1 1 1   26   23    3 o   38.040   0.7693   38.190   1.0630   37.890   1.1120 0.2978000 1.539000 
1 1 1   26   23    4 o   67.860   0.5518   68.410   0.7739   67.300   0.7866 1.109000 1.104000 
1 1 1   26   23    5 o  139.200   0.6846  138.500   0.9646  139.900   0.9717 -1.422000 1.369000 
1 1 1   26   23    6 o   50.920   0.7587   49.660   0.9178   52.180   1.2080 -2.517000 1.517000 
1 1 1   26   23    7 o   92.060   0.5916   92.820   0.7877   91.290   0.8830 1.527000 1.183000 
1 1 1   26   23    8 f   73.290   0.6581   70.080   0.7735   76.510   1.0650 -6.436000 1.316000 
1 1 1   26   23    9 o   36.300   0.8931   36.120   1.2620   36.480   1.2640 -0.3639000 1.786000 
1 1 1   26   23   10 o   59.710   0.6085   61.180   0.9445   58.230   0.7676 2.951000 1.217000 
1 1 1   26   23   11 o   78.180   0.5281   77.960   0.7513   78.390   0.7423 -0.4298000 1.056000 
1 1 1   26   23   12 o   8.4310   2.1970   8.8000   3.1330   8.0610   3.0820 0.7390000 4.395000 
1 1 1   26   23   13 o   71.360   0.5187   70.680   0.7233   72.040   0.7436 -1.357000 1.037000 
1 1 1   26   23   14 o   43.320   0.6968   42.880   1.0730   43.770   0.8891 -0.8842000 1.394000 
1 1 1   26   23   15 o   25.780   1.0550   25.030   1.6530   26.530   1.3100 -1.506000 2.109000 
1 1 1   26   23   16 o   57.130   0.5232   56.640   0.7319   57.620   0.7479 -0.9804000 1.046000 
1 1 1   26   23   17 o   56.430   0.5317   55.610   0.7331   57.250   0.7704 -1.639000 1.063000 
1 1 1   26   23   18 o   36.560   0.7414   35.290   1.0110   37.830   1.0840 -2.538000 1.483000 
1 1 1   26   23   19 o   53.620   0.6967   52.580   1.0840   54.660   0.8759 -2.079000 1.393000 
1 1 1   26   23   20 o   27.070   0.9140   26.530   1.3030   27.600   1.2820 -1.074000 1.828000 
1 1 1   26   23   21 o   50.440   0.5773   49.920   0.8165   50.960   0.8163 -1.046000 1.155000 
1 1 1   26   23   22 o   22.600   1.0910   23.310   1.4670   21.890   1.6150 1.421000 2.181000 
1 1 1   26   23   23 o   24.350   1.0410   24.230   1.4790   24.470   1.4650 -0.2390000 2.082000 
1 1 1   26   23   24 o   54.140   0.5783   53.790   0.8063   54.490   0.8292 -0.6939000 1.157000 
1 1 1   26   23   25 o   55.370   0.5473   55.440   0.7725   55.300   0.7754 0.1396000 1.095000 
1 1 1   26   23   26 o   56.730   0.5254   56.440   0.7858   57.010   0.6975 -0.5684000 1.051000 
1 1 1   26   23   27 o   63.220   0.5108   62.760   0.7620   63.690   0.6803 -0.9322000 1.022000 
1 1 1   26   23   28 o   10.500   2.0740   13.070   2.9140   7.9370   2.9510 5.130000 4.148000 
1 1 1   26   23   29 f   8.2920   2.1360   6.3580   2.8250   10.230   3.2050 -3.868000 4.272000 
1 1 1   26   23   30 o   59.630   0.5590   58.860   0.7993   60.400   0.7816 -1.538000 1.118000 
1 1 1   26   23   31 o   43.040   0.6802   42.520   0.9764   43.560   0.9472 -1.043000 1.360000 
1 1 1   26   23   32 o   17.070   1.5540   17.470   2.2120   16.670   2.1840 0.8050000 3.108000 
1 1 1   26   23   33 o   29.910   0.9714   32.690   1.3650   27.140   1.3830 5.552000 1.943000 
1 1 1   26   23   34 o   6.7560   2.0590   7.6390   3.1040   5.8730   2.7070 1.766000 4.118000 
1 1 1   26   23   35 o   22.750   1.2280   21.210   1.8880   24.300   1.5700 -3.088000 2.455000 
1 1 1   26   23   36 o   17.510   1.5610   19.950   1.8830   15.070   2.4900 4.879000 3.122000 
1 1 1   26   23   37 o   18.950   1.4320   18.990   2.0270   18.910   2.0220 0.8416000E-01 2.863000 
1 1 1   26   23   38 o   10.810   2.0710   13.350   2.7370   8.2720   3.1080 5.073000 4.142000 
1 1 1   26   23   39 o   12.710   1.9530   10.430   3.1130   15.000   2.3590 -4.571000 3.906000 
1 1 1   26   23   40 o   9.9150   2.2160   9.3830   3.1680   10.450   3.0990 -1.064000 4.431000 
1 1 1   26   23   41 o   29.270   0.8794   28.980   1.2590   29.560   1.2290 -0.5843000 1.759000 
1 1 1   26   23   42 o   26.470   1.0420   27.830   1.5140   25.110   1.4310 2.727000 2.084000 
1 1 1   26   23   43 o   17.930   1.5410   17.560   2.3660   18.300   1.9730 -0.7371000 3.081000 
1 1 1   26   23   44 o   38.070   0.7052   37.190   1.0170   38.940   0.9771 -1.747000 1.410000 
1 1 1   26   23   45 o   4.3660   1.5190   4.1670   2.0690   4.5660   2.2250 -0.3993000 3.038000 
1 1 1   26   23   46 o   12.390   2.0020   11.770   2.9560   13.020   2.7010 -1.249000 4.005000 
1 1 1   26   23   47 o   12.890   1.9750   13.650   2.6830   12.130   2.9000 1.511000 3.951000 
1 1 1   26   23   48 o   7.5780   2.2910   7.2670   3.1980   7.8880   3.2820 -0.6209000 4.583000 
1 1 1   26   23   49 o   6.5240   2.0160   6.0890   2.7540   6.9590   2.9440 -0.8699000 4.031000 
1 1 1   26   23   50 o   12.510   2.0040   11.180   3.0760   13.830   2.5700 -2.643000 4.008000 
1 1 1   26   23   51 o   14.840   1.6180   15.900   2.1800   13.790   2.3920 2.108000 3.236000 
1 1 1   26   23   52 o   20.390   1.2150   20.850   1.7190   19.920   1.7160 0.9326000 2.429000 
1 1 1   26   24    0 o   16.670   2.6400   16.670   2.6400   16.670   2.6400 0.000000 0.000000 
1 1 1   26   24    1 o   53.390   0.6514   53.170   0.8836   53.620   0.9575 -0.4562000 1.303000 
1 1 1   26   24    2 o   36.200   1.0590   35.860   1.6210   36.550   1.3640 -0.6879000 2.118000 
1 1 1   26   24    3 o   32.200   1.0330   31.620   1.5690   32.770   1.3450 -1.156000 2.067000 
1 1 1   26   24    4 o   13.550   2.0050   7.8150   3.3280   19.290   2.2360 -11.48000 4.010000 
1 1 1   26   24    5 o   54.640   0.6062   53.930   0.8915   55.350   0.8218 -1.426000 1.212000 
1 1 1   26   24    6 f   8.5560   2.3690   8.6370   3.3830   8.4760   3.3160 0.1611000 4.737000 
1 1 1   26   24    7 o   59.130   0.5687   58.320   0.8011   59.930   0.8075 -1.611000 1.137000 
1 1 1   26   24    8 o   76.190   0.5713   76.370   0.8644   76.010   0.7473 0.3654000 1.143000 
1 1 1   26   24    9 o   87.240   0.5791   87.200   0.8753   87.270   0.7585 -0.7172000E-01 1.158000 
1 1 1   26   24   10 o   25.130   0.9990   24.950   1.3490   25.300   1.4740 -0.3494000 1.998000 
1 1 1   26   24   11 o   36.570   0.7070   35.770   0.9962   37.360   1.0040 -1.595000 1.414000 
1 1 1   26   24   12 o   10.830   2.1170   9.0600   3.1510   12.590   2.8300 -3.533000 4.235000 
1 1 1   26   24   13 o   78.630   0.5107   78.410   0.7082   78.840   0.7359 -0.4331000 1.021000 
1 1 1   26   24   14 f   48.470   0.5839   48.110   0.8019   48.840   0.8488 -0.7307000 1.168000 
1 1 1   26   24   15 o   54.950   0.5407   54.240   0.7416   55.660   0.7869 -1.422000 1.081000 
1 1 1   26   24   16 o   6.7060   1.9590   5.2880   2.4580   8.1240   3.0510 -2.835000 3.917000 
1 1 1   26   24   17 o   20.500   1.4430   15.450   2.4100   25.540   1.5870 -10.09000 2.886000 
1 1 1   26   24   18 o   48.320   0.6319   49.370   0.9129   47.270   0.8740 2.098000 1.264000 
1 1 1   26   24   19 o   70.900   0.5421   71.380   0.8192   70.420   0.7101 0.9569000 1.084000 
1 1 1   26   24   20 o   46.960   0.5558   47.460   0.8236   46.470   0.7464 0.9900000 1.112000 
1 1 1   26   24   21 f   15.580   1.6970   17.270   2.4950   13.890   2.3020 3.387000 3.395000 
1 1 1   26   24   22 o   17.840   1.6010   19.240   1.8490   16.440   2.6150 2.792000 3.203000 
1 1 1   26   24   23 o  100.600   0.5574  100.800   0.7858  100.400   0.7907 0.3331000 1.115000 
1 1 1   26   24   24 o   28.610   0.9145   28.370   1.3300   28.840   1.2550 -0.4649000 1.829000 
1 1 1   26   24   25 o   37.870   0.7329   37.200   1.0620   38.530   1.0100 -1.332000 1.466000 
1 1 1   26   24   26 o   40.830   0.6972   40.740   0.9875   40.920   0.9844 -0.1798000 1.394000 
1 1 1   26   24   27 o   31.960   0.8537   33.040   1.1700   30.880   1.2440 2.157000 1.707000 
1 1 1   26   24   28 o   20.390   1.2840   20.520   1.7930   20.260   1.8390 0.2633000 2.568000 
1 1 1   26   24   29 o   41.390   0.7027   40.820   0.9890   41.960   0.9986 -1.143000 1.405000 
1 1 1   26   24   30 o   46.350   0.6410   46.300   0.8949   46.400   0.9181 -0.9573000E-01 1.282000 
1 1 1   26   24   31 o   22.550   1.1640   22.330   1.6640   22.780   1.6270 -0.4450000 2.327000 
1 1 1   26   24   32 o   27.840   1.2130   29.870   1.6060   25.820   1.8170 4.050000 2.425000 
1 1 1   26   24   33 o   46.270   0.6631   46.760   0.9363   45.770   0.9393 0.9880000 1.326000 
1 1 1   26   24   34 f   43.600   0.7482   44.060   0.9776   43.140   1.1330 0.9216000 1.496000 
1 1 1   26   24   35 o   17.800   1.5320   20.200   1.9180   15.400   2.3900 4.792000 3.065000 
1 1 1   26   24   36 o   8.1070   2.2170   8.3670   3.1650   7.8470   3.1050 0.5205000 4.434000 
1 1 1   26   24   37 o   31.670   0.8710   31.940   1.2290   31.400   1.2340 0.5444000 1.742000 
1 1 1   26   24   38 o   28.360   0.9371   28.530   1.3330   28.190   1.3180 0.3434000 1.874000 
1 1 1   26   24   39 o   31.370   0.8689   30.580   1.2860   32.160   1.1680 -1.575000 1.738000 
1 1 1   26   24   40 o   18.920   1.2980   17.850   1.9400   19.990   1.7240 -2.141000 2.595000 
1 1 1   26   24   41 o   45.700   0.6942   45.580   0.9122   45.810   1.0470 -0.2319000 1.388000 
1 1 1   26   24   42 o   63.980   0.5330   63.330   0.7605   64.630   0.7468 -1.294000 1.066000 
1 1 1   26   24   43 o   14.020   1.8680   15.160   2.3940   12.890   2.8690 2.268000 3.737000 
1 1 1   26   24   44 o   13.340   1.9200   12.000   2.9380   14.680   2.4740 -2.682000 3.841000 
1 1 1   26   24   45 o   10.420   2.1730   10.430   3.1360   10.410   3.0080 0.2267000E-01 4.345000 
1 1 1   26   24   46 o   10.870   2.1310   11.200   3.0180   10.550   3.0090 0.6476000 4.262000 
1 1 1   26   24   47 o   17.870   1.6460   16.670   2.6430   19.070   1.9640 -2.406000 3.293000 
1 1 1   26   24   48 o   8.3730   2.2780   10.420   3.5600   6.3250   2.8440 4.096000 4.557000 
1 1 1   26   24   49 o   9.2330   2.1220   6.4510   2.8860   12.020   3.1120 -5.564000 4.245000 
1 1 1   26   24   50 o   7.3430   2.0630   8.6450   3.1190   6.0410   2.7010 2.604000 4.126000 
1 1 1   26   24   51 o   10.730   2.1100   12.310   2.8960   9.1500   3.0690 3.159000 4.219000 
1 1 1   26   25    0 o   46.760   0.8440   46.760   0.8440   46.760   0.8440 0.000000 0.000000 
1 1 1   26   25    1 o   61.780   0.5361   62.070   0.7660   61.490   0.7504 0.5747000 1.072000 
1 1 1   26   25    2 o   25.650   0.9436   25.170   1.4280   26.140   1.2340 -0.9687000 1.887000 
1 1 1   26   25    3 o   61.510   0.5152   60.340   0.7693   62.680   0.6855 -2.341000 1.030000 
1 1 1   26   25    4 o   39.140   0.6631   38.660   0.9998   39.620   0.8713 -0.9609000 1.326000 
1 1 1   26   25    5 o   44.110   0.7900   46.590   1.3250   41.630   0.8613 4.960000 1.580000 
1 1 1   26   25    6 o   24.440   0.9695   23.940   1.4550   24.930   1.2820 -0.9896000 1.939000 
1 1 1   26   25    7 o   20.690   1.1700   19.850   1.8190   21.530   1.4730 -1.682000 2.341000 
1 1 1   26   25    8 o   31.200   0.7769   32.290   1.1560   30.110   1.0380 2.184000 1.554000 
1 1 1   26   25    9 o   37.450   0.6530   38.220   0.9440   36.680   0.9026 1.538000 1.306000 
1 1 1   26   25   10 o   26.740   0.8895   26.580   1.3300   26.910   1.1810 -0.3345000 1.779000 
1 1 1   26   25   11 o   55.180   0.5201   54.440   0.7768   55.920   0.6917 -1.477000 1.040000 
1 1 1   26   25   12 f   50.340   0.5516   49.840   0.8270   50.840   0.7302 -0.9949000 1.103000 
1 1 1   26   25   13 o   59.420   0.5133   58.790   0.7639   60.040   0.6858 -1.250000 1.027000 
1 1 1   26   25   14 o   30.500   0.8219   31.500   1.1750   29.500   1.1490 1.998000 1.644000 
1 1 1   26   25   15 o   70.620   0.5533   68.080   0.7386   73.160   0.8241 -5.078000 1.107000 
1 1 1   26   25   16 o   40.640   0.6419   40.450   0.9130   40.840   0.9024 -0.3912000 1.284000 
1 1 1   26   25   17 o   55.020   0.5469   54.970   0.7842   55.070   0.7626 -0.9222000E-01 1.094000 
1 1 1   26   25   18 o   31.970   0.7587   32.650   1.0520   31.280   1.0930 1.368000 1.517000 
1 1 1   26   25   19 o   93.590   0.5403   93.910   0.7650   93.260   0.7631 0.6581000 1.081000 
1 1 1   26   25   20 o   23.230   1.0870   25.240   1.4550   21.230   1.6160 4.003000 2.175000 
1 1 1   26   25   21 o   31.120   0.8453   30.150   1.2430   32.080   1.1460 -1.924000 1.691000 
1 1 1   26   25   22 o   17.490   1.4860   15.790   2.2410   19.200   1.9510 -3.404000 2.971000 
1 1 1   26   25   23 o   80.260   0.5358   81.180   0.7535   79.340   0.7618 1.845000 1.072000 
1 1 1   26   25   24 o   48.680   0.6119   48.590   0.8768   48.770   0.8539 -0.1780000 1.224000 
1 1 1   26   25   25 o   30.860   0.8783   32.560   1.1850   29.150   1.2960 3.411000 1.757000 
1 1 1   26   25   26 o   25.330   1.0370   24.850   1.4980   25.820   1.4330 -0.9631000 2.073000 
1 1 1   26   25   27 o   48.710   0.6125   48.400   0.8605   49.010   0.8720 -0.6179000 1.225000 
1 1 1   26   25   28 o   49.420   0.6045   50.380   0.8579   48.460   0.8518 1.917000 1.209000 
1 1 1   26   25   29 o   35.220   0.7855   35.930   1.1210   34.510   1.1010 1.427000 1.571000 
1 1 1   26   25   30 o   36.960   0.7657   37.420   1.1030   36.500   1.0630 0.9131000 1.531000 
1 1 1   26   25   31 o   19.390   1.5010   18.850   2.0530   19.930   2.1890 -1.081000 3.002000 
1 1 1   26   25   32 o   18.150   1.5690   20.460   1.9070   15.840   2.4930 4.618000 3.139000 
1 1 1   26   25   33 o   18.270   1.6450   17.780   2.5320   18.750   2.0990 -0.9772000 3.289000 
1 1 1   26   25   34 o   28.620   0.9866   29.280   1.3440   27.970   1.4450 1.314000 1.973000 
1 1 1   26   25   35 o   35.270   0.7918   35.800   1.0970   34.730   1.1420 1.072000 1.584000 
1 1 1   26   25   36 o   19.750   1.4950   19.400   1.9700   20.100   2.2490 -0.7023000 2.990000 
1 1 1   26   25   37 o   15.590   1.7650   13.150   2.8580   18.040   2.0710 -4.886000 3.529000 
1 1 1   26   25   38 o   21.130   1.2430   20.780   1.8040   21.490   1.7110 -0.7143000 2.487000 
1 1 1   26   25   39 o   45.860   0.6416   46.410   0.9062   45.310   0.9084 1.103000 1.283000 
1 1 1   26   25   40 o   21.400   1.2330   21.050   1.6970   21.760   1.7900 -0.7166000 2.467000 
1 1 1   26   25   41 o   27.020   0.9888   26.690   1.4520   27.340   1.3420 -0.6459000 1.978000 
1 1 1   26   25   42 o   25.820   1.0010   24.310   1.4850   27.330   1.3440 -3.020000 2.003000 
1 1 1   26   25   43 o   18.500   1.4110   20.090   1.8660   16.910   2.1160 3.185000 2.821000 
1 1 1   26   25   44 o   15.890   1.6140   15.060   2.3920   16.710   2.1680 -1.645000 3.229000 
1 1 1   26   25   45 o   13.720   1.9090   14.930   2.4020   12.510   2.9680 2.421000 3.819000 
1 1 1   26   25   46 o   8.4650   2.1840   7.6230   3.0730   9.3070   3.1050 -1.684000 4.369000 
1 1 1   26   25   47 o   5.0140   1.6970   5.3960   2.5360   4.6320   2.2550 0.7642000 3.393000 
1 1 1   26   25   48 o   15.290   1.7860   16.330   2.3680   14.250   2.6730 2.080000 3.571000 
1 1 1   26   25   49 o   8.7640   2.2040   9.4210   3.1240   8.1060   3.1100 1.315000 4.408000 
1 1 1   26   25   50 o   16.830   1.4290   15.650   2.1270   18.000   1.9070 -2.355000 2.857000 
1 1 1   26   25   51 o   8.3140   2.1470   7.9190   2.9890   8.7090   3.0840 -0.7899000 4.295000 
1 1 1   26   26    0 o   43.470   1.2890   43.470   1.2890   43.470   1.2890 0.000000 0.000000 
1 1 1   26   26    1 o   16.160   2.3300   16.160   2.3300   16.160   2.3300 0.000000 0.000000 
1 1 1   26   26    2 o   55.810   0.8117   55.810   0.8117   55.810   0.8117 0.000000 0.000000 
1 1 1   26   26    3 o   54.770   0.8092   54.770   0.8092   54.770   0.8092 0.000000 0.000000 
1 1 1   26   26    4 o   17.450   2.0640   17.450   2.0640   17.450   2.0640 0.000000 0.000000 
1 1 1   26   26    5 o   31.770   1.1570   31.770   1.1570   31.770   1.1570 0.000000 0.000000 
1 1 1   26   26    6 o   8.5540   3.0920   8.5540   3.0920   8.5540   3.0920 0.000000 0.000000 
1 1 1   26   26    7 o   22.800   1.5990   22.800   1.5990   22.800   1.5990 0.000000 0.000000 
1 1 1   26   26    8 o   13.930   2.5330   13.930   2.5330   13.930   2.5330 0.000000 0.000000 
1 1 1   26   26    9 o   55.600   0.7799   55.600   0.7799   55.600   0.7799 0.000000 0.000000 
1 1 1   26   26   10 o   8.8560   3.0890   8.8560   3.0890   8.8560   3.0890 0.000000 0.000000 
1 1 1   26   26   11 o   80.140   0.7499   80.140   0.7499   80.140   0.7499 0.000000 0.000000 
1 1 1   26   26   12 o   13.930   2.8150   13.930   2.8150   13.930   2.8150 0.000000 0.000000 
1 1 1   26   26   13 o   91.720   0.7561   91.720   0.7561   91.720   0.7561 0.000000 0.000000 
1 1 1   26   26   14 o   30.470   1.1670   30.470   1.1670   30.470   1.1670 0.000000 0.000000 
1 1 1   26   26   15 o   6.2630   2.7610   6.2630   2.7610   6.2630   2.7610 0.000000 0.000000 
1 1 1   26   26   16 o   46.360   0.8341   46.360   0.8341   46.360   0.8341 0.000000 0.000000 
1 1 1   26   26   17 o   74.640   0.7344   74.640   0.7344   74.640   0.7344 0.000000 0.000000 
1 1 1   26   26   18 o   5.4050   2.5320   5.4050   2.5320   5.4050   2.5320 0.000000 0.000000 
1 1 1   26   26   19 o   85.250   0.7295   85.250   0.7295   85.250   0.7295 0.000000 0.000000 
1 1 1   26   26   20 o   31.940   1.3460   31.940   1.3460   31.940   1.3460 0.000000 0.000000 
1 1 1   26   26   21 o   54.260   0.8072   54.260   0.8072   54.260   0.8072 0.000000 0.000000 
1 1 1   26   26   22 o   43.290   0.9125   43.290   0.9125   43.290   0.9125 0.000000 0.000000 
1 1 1   26   26   23 o   9.3300   3.2310   9.3300   3.2310   9.3300   3.2310 0.000000 0.000000 
1 1 1   26   26   24 o   19.150   1.9290   19.150   1.9290   19.150   1.9290 0.000000 0.000000 
1 1 1   26   26   25 o   19.520   2.0060   19.520   2.0060   19.520   2.0060 0.000000 0.000000 
1 1 1   26   26   26 o   16.210   2.3900   16.210   2.3900   16.210   2.3900 0.000000 0.000000 
1 1 1   26   26   27 o   11.120   3.1400   11.120   3.1400   11.120   3.1400 0.000000 0.000000 
1 1 1   26   26   28 o   5.7220   2.6520   5.7220   2.6520   5.7220   2.6520 0.000000 0.000000 
1 1 1   26   26   29 o   9.3850   3.2260   9.3850   3.2260   9.3850   3.2260 0.000000 0.000000 
1 1 1   26   26   30 o   51.140   0.9795   51.140   0.9795   51.140   0.9795 0.000000 0.000000 
1 1 1   26   26   31 o   7.5460   3.1260   7.5460   3.1260   7.5460   3.1260 0.000000 0.000000 
1 1 1   26   26   32 o   31.330   1.2740   31.330   1.2740   31.330   1.2740 0.000000 0.000000 
1 1 1   26   26   33 o   34.470   1.1840   34.470   1.1840   34.470   1.1840 0.000000 0.000000 
1 1 1   26   26   34 o   26.540   1.4510   26.540   1.4510   26.540   1.4510 0.000000 0.000000 
1 1 1   26   26   35 o   6.0100   2.7600   6.0100   2.7600   6.0100   2.7600 0.000000 0.000000 
1 1 1   26   26   36 o   14.470   3.0210   14.470   3.0210   14.470   3.0210 0.000000 0.000000 
1 1 1   26   26   37 o   8.5790   3.1820   8.5790   3.1820   8.5790   3.1820 0.000000 0.000000 
1 1 1   26   26   38 o   26.580   1.3960   26.580   1.3960   26.580   1.3960 0.000000 0.000000 
1 1 1   26   26   39 o   19.850   2.2130   19.850   2.2130   19.850   2.2130 0.000000 0.000000 
1 1 1   26   26   40 o   46.510   0.8944   46.510   0.8944   46.510   0.8944 0.000000 0.000000 
1 1 1   26   26   41 o   23.550   1.5950   23.550   1.5950   23.550   1.5950 0.000000 0.000000 
1 1 1   26   26   42 o   9.3040   3.2140   9.3040   3.2140   9.3040   3.2140 0.000000 0.000000 
1 1 1   26   26   43 o   5.9440   2.7170   5.9440   2.7170   5.9440   2.7170 0.000000 0.000000 
1 1 1   26   26   44 o   18.430   1.9940   18.430   1.9940   18.430   1.9940 0.000000 0.000000 
1 1 1   26   26   45 o   18.430   2.0600   18.430   2.0600   18.430   2.0600 0.000000 0.000000 
1 1 1   26   26   46 o   6.4540   2.8520   6.4540   2.8520   6.4540   2.8520 0.000000 0.000000 
1 1 1   26   26   47 o   5.2880   2.5000   5.2880   2.5000   5.2880   2.5000 0.000000 0.000000 
1 1 1   26   26   48 o   21.670   1.7250   21.670   1.7250   21.670   1.7250 0.000000 0.000000 
1 1 1   26   26   49 o   8.5120   3.1370   8.5120   3.1370   8.5120   3.1370 0.000000 0.000000 
1 1 1   26   26   50 o   5.1100   2.4380   5.1100   2.4380   5.1100   2.4380 0.000000 0.000000 
1 1 1   27    0    0 o   68.880   1.0360   68.880   1.0360   68.880   1.0360 0.000000 0.000000 
1 1 1   27    0    1 o   72.830   0.7090   72.830   0.7090   72.830   0.7090 0.000000 0.000000 
1 1 1   27    0    2 o   46.590   0.8390   46.590   0.8390   46.590   0.8390 0.000000 0.000000 
1 1 1   27    0    3 o   22.310   1.5070   22.310   1.5070   22.310   1.5070 0.000000 0.000000 
1 1 1   27    0    4 o  119.000   0.8479  119.000   0.8479  119.000   0.8479 0.000000 0.000000 
1 1 1   27    0    5 o   75.570   0.7064   75.570   0.7064   75.570   0.7064 0.000000 0.000000 
1 1 1   27    0    6 f  179.800   1.1800  179.800   1.1800  179.800   1.1800 0.000000 0.000000 
1 1 1   27    0    7 o   26.540   1.2700   26.540   1.2700   26.540   1.2700 0.000000 0.000000 
1 1 1   27    0    8 o   86.830   0.7311   86.830   0.7311   86.830   0.7311 0.000000 0.000000 
1 1 1   27    0    9 o   41.650   1.2100   41.650   1.2100   41.650   1.2100 0.000000 0.000000 
1 1 1   27    0   10 o  102.900   0.7809  102.900   0.7809  102.900   0.7809 0.000000 0.000000 
1 1 1   27    0   11 o  111.400   0.8171  111.400   0.8171  111.400   0.8171 0.000000 0.000000 
1 1 1   27    0   12 o  189.100   1.2360  189.100   1.2360  189.100   1.2360 0.000000 0.000000 
1 1 1   27    0   13 o   34.250   1.0100   34.250   1.0100   34.250   1.0100 0.000000 0.000000 
1 1 1   27    0   14 o   35.280   0.9772   35.280   0.9772   35.280   0.9772 0.000000 0.000000 
1 1 1   27    0   15 o   94.210   0.7330   94.210   0.7330   94.210   0.7330 0.000000 0.000000 
1 1 1   27    0   16 o  211.400   1.3660  211.400   1.3660  211.400   1.3660 0.000000 0.000000 
1 1 1   27    0   17 o   89.630   0.7156   89.630   0.7156   89.630   0.7156 0.000000 0.000000 
1 1 1   27    0   18 o   8.5070   2.9350   8.5070   2.9350   8.5070   2.9350 0.000000 0.000000 
1 1 1   27    0   19 o   95.570   0.7291   95.570   0.7291   95.570   0.7291 0.000000 0.000000 
1 1 1   27    0   20 o  125.600   0.8618  125.600   0.8618  125.600   0.8618 0.000000 0.000000 
1 1 1   27    0   21 o   5.5790   2.5060   5.5790   2.5060   5.5790   2.5060 0.000000 0.000000 
1 1 1   27    0   22 o   51.590   0.7050   51.590   0.7050   51.590   0.7050 0.000000 0.000000 
1 1 1   27    0   23 o   82.150   0.6818   82.150   0.6818   82.150   0.6818 0.000000 0.000000 
1 1 1   27    0   24 o   80.100   0.6788   80.100   0.6788   80.100   0.6788 0.000000 0.000000 
1 1 1   27    0   25 o   97.990   0.7369   97.990   0.7369   97.990   0.7369 0.000000 0.000000 
1 1 1   27    0   26 o   14.560   2.1050   14.560   2.1050   14.560   2.1050 0.000000 0.000000 
1 1 1   27    0   27 o   40.330   0.8091   40.330   0.8091   40.330   0.8091 0.000000 0.000000 
1 1 1   27    0   28 o   14.650   2.0590   14.650   2.0590   14.650   2.0590 0.000000 0.000000 
1 1 1   27    0   29 o   27.590   1.1310   27.590   1.1310   27.590   1.1310 0.000000 0.000000 
1 1 1   27    0   30 o   16.110   1.8900   16.110   1.8900   16.110   1.8900 0.000000 0.000000 
1 1 1   27    0   31 o   92.290   0.7298   92.290   0.7298   92.290   0.7298 0.000000 0.000000 
1 1 1   27    0   32 o   11.770   2.6840   11.770   2.6840   11.770   2.6840 0.000000 0.000000 
1 1 1   27    0   33 o  127.900   0.8922  127.900   0.8922  127.900   0.8922 0.000000 0.000000 
1 1 1   27    0   34 o   13.800   2.2950   13.800   2.2950   13.800   2.2950 0.000000 0.000000 
1 1 1   27    0   35 f   36.690   0.9376   36.690   0.9376   36.690   0.9376 0.000000 0.000000 
1 1 1   27    0   36 o   17.660   1.8330   17.660   1.8330   17.660   1.8330 0.000000 0.000000 
1 1 1   27    0   37 o   58.960   0.7200   58.960   0.7200   58.960   0.7200 0.000000 0.000000 
1 1 1   27    0   38 o   9.1960   3.0280   9.1960   3.0280   9.1960   3.0280 0.000000 0.000000 
1 1 1   27    0   39 o   81.280   0.7264   81.280   0.7264   81.280   0.7264 0.000000 0.000000 
1 1 1   27    0   40 o   14.650   2.4220   14.650   2.4220   14.650   2.4220 0.000000 0.000000 
1 1 1   27    0   41 o   60.420   1.0170   60.420   1.0170   60.420   1.0170 0.000000 0.000000 
1 1 1   27    0   42 o   5.3040   2.4740   5.3040   2.4740   5.3040   2.4740 0.000000 0.000000 
1 1 1   27    0   43 o   20.690   1.6260   20.690   1.6260   20.690   1.6260 0.000000 0.000000 
1 1 1   27    0   44 o   17.320   1.8630   17.320   1.8630   17.320   1.8630 0.000000 0.000000 
1 1 1   27    0   45 o   9.7070   3.3980   9.7070   3.3980   9.7070   3.3980 0.000000 0.000000 
1 1 1   27    0   46 o   41.510   0.8301   41.510   0.8301   41.510   0.8301 0.000000 0.000000 
1 1 1   27    0   47 o   27.740   1.0210   27.740   1.0210   27.740   1.0210 0.000000 0.000000 
1 1 1   27    0   48 o   6.2330   2.5980   6.2330   2.5980   6.2330   2.5980 0.000000 0.000000 
1 1 1   27    0   49 o   9.5770   2.6470   9.5770   2.6470   9.5770   2.6470 0.000000 0.000000 
1 1 1   27    0   50 o   20.430   1.4970   20.430   1.4970   20.430   1.4970 0.000000 0.000000 
1 1 1   27    0   51 f   8.7230   2.8780   8.7230   2.8780   8.7230   2.8780 0.000000 0.000000 
1 1 1   27    0   52 o   8.4090   2.7290   8.4090   2.7290   8.4090   2.7290 0.000000 0.000000 
1 1 1   27    0   53 o   20.110   1.3950   20.110   1.3950   20.110   1.3950 0.000000 0.000000 
1 1 1   27    0   54 o   4.0220   1.9710   4.0220   1.9710   4.0220   1.9710 0.000000 0.000000 
1 1 1   27    0   55 o   4.7750   2.2420   4.7750   2.2420   4.7750   2.2420 0.000000 0.000000 
1 1 1   27    0   56 o   11.220   2.3600   11.220   2.3600   11.220   2.3600 0.000000 0.000000 
1 1 1   27    0   57 o   7.2800   2.6580   7.2800   2.6580   7.2800   2.6580 0.000000 0.000000 
1 1 1   27    1    0 o  142.100   0.9744  142.100   0.9744  142.100   0.9744 0.000000 0.000000 
1 1 1   27    1    1 f  110.300   0.5722  109.600   0.8058  111.000   0.8126 -1.361000 1.144000 
1 1 1   27    1    2 o  115.700   0.5910  115.800   0.8353  115.700   0.8362 0.9203000E-01 1.182000 
1 1 1   27    1    3 o  141.600   0.6817  141.600   0.9641  141.600   0.9641 -0.4990000E-02 1.363000 
1 1 1   27    1    4 o  128.600   0.6346  128.500   0.8962  128.700   0.8987 -0.2684000 1.269000 
1 1 1   27    1    5 o  106.600   0.5604  106.300   0.7923  106.800   0.7926 -0.5452000 1.121000 
1 1 1   27    1    6 o  162.400   0.7631  162.200   1.0780  162.500   1.0800 -0.3350000 1.526000 
1 1 1   27    1    7 o  143.500   0.6885  143.300   0.9722  143.800   0.9751 -0.4622000 1.377000 
1 1 1   27    1    8 o  112.800   0.5816  112.400   0.8209  113.100   0.8242 -0.6899000 1.163000 
1 1 1   27    1    9 o   42.260   0.6257   42.770   0.8850   41.760   0.8847 1.014000 1.251000 
1 1 1   27    1   10 o  157.300   0.7442  157.800   1.0560  156.900   1.0490 0.8342000 1.488000 
1 1 1   27    1   11 o   49.380   0.5822   50.250   0.8168   48.500   0.8299 1.758000 1.164000 
1 1 1   27    1   12 o  121.200   0.6086  119.900   0.8514  122.500   0.8699 -2.632000 1.217000 
1 1 1   27    1   13 o  194.300   0.8945  194.700   1.2690  193.800   1.2610 0.9411000 1.789000 
1 1 1   27    1   14 o   66.950   0.4966   66.470   0.6964   67.440   0.7083 -0.9663000 0.9933000 
1 1 1   27    1   15 o   47.360   0.5634   47.420   0.7976   47.310   0.7961 0.1132000 1.127000 
1 1 1   27    1   16 o  157.300   0.7382  157.000   1.0420  157.600   1.0460 -0.6100000 1.476000 
1 1 1   27    1   17 o   46.380   0.5505   45.720   0.7731   47.040   0.7839 -1.320000 1.101000 
1 1 1   27    1   18 o   6.2630   1.8410   4.8230   2.2940   7.7030   2.8790 -2.880000 3.681000 
1 1 1   27    1   19 o   32.160   0.7087   32.480   0.9908   31.850   1.0140 0.6237000 1.417000 
1 1 1   27    1   20 o  117.700   0.5814  118.100   0.8225  117.300   0.8218 0.8050000 1.163000 
1 1 1   27    1   21 o   35.130   0.6341   34.570   0.9100   35.700   0.8833 -1.133000 1.268000 
1 1 1   27    1   22 f  118.000   0.5828  116.900   0.8187  119.100   0.8297 -2.207000 1.166000 
1 1 1   27    1   23 o   26.000   0.8283   24.930   1.2080   27.080   1.1340 -2.155000 1.657000 
1 1 1   27    1   24 o   69.020   0.4672   68.610   0.6543   69.440   0.6671 -0.8229000 0.9344000 
1 1 1   27    1   25 o   31.270   0.7044   31.290   0.9833   31.250   1.0090 0.4287000E-01 1.409000 
1 1 1   27    1   26 o   86.480   0.4944   85.970   0.6955   86.980   0.7030 -1.013000 0.9888000 
1 1 1   27    1   27 o   26.250   0.8250   26.680   1.1600   25.820   1.1730 0.8622000 1.650000 
1 1 1   27    1   28 o   13.320   1.5650   13.390   2.2250   13.240   2.2000 0.1519000 3.129000 
1 1 1   27    1   29 f   29.060   0.7553   29.160   1.0610   28.970   1.0750 0.1888000 1.511000 
1 1 1   27    1   30 o   8.5520   2.0620   7.6720   2.9050   9.4330   2.9280 -1.761000 4.124000 
1 1 1   27    1   31 o   53.990   0.5476   54.930   0.7074   53.060   0.8361 1.878000 1.095000 
1 1 1   27    1   32 o   74.960   0.4896   75.280   0.6998   74.640   0.6849 0.6423000 0.9792000 
1 1 1   27    1   33 o  102.900   0.5471  102.400   0.7704  103.400   0.7770 -0.9201000 1.094000 
1 1 1   27    1   34 o   32.440   0.7153   32.530   1.0000   32.340   1.0230 0.1892000 1.431000 
1 1 1   27    1   35 o   80.030   0.4985   79.670   0.7039   80.400   0.7059 -0.7240000 0.9969000 
1 1 1   27    1   36 o   38.580   0.6448   37.730   0.9285   39.430   0.8949 -1.698000 1.290000 
1 1 1   27    1   37 o   53.240   0.5237   53.030   0.7476   53.460   0.7336 -0.4392000 1.047000 
1 1 1   27    1   38 o   50.570   0.5466   50.650   0.7720   50.490   0.7741 0.1657000 1.093000 
1 1 1   27    1   39 o   44.310   0.5985   44.780   0.8416   43.850   0.8513 0.9223000 1.197000 
1 1 1   27    1   40 o   30.400   0.8265   30.730   1.1410   30.070   1.1960 0.6566000 1.653000 
1 1 1   27    1   41 o   18.770   1.5070   19.510   1.9760   18.030   2.2760 1.489000 3.014000 
1 1 1   27    1   42 o   17.140   1.4020   19.010   1.7410   15.270   2.1980 3.747000 2.804000 
1 1 1   27    1   43 o   24.430   0.9943   24.330   1.4130   24.530   1.4000 -0.1985000 1.989000 
1 1 1   27    1   44 o   24.780   0.9358   26.170   1.2510   23.380   1.3920 2.786000 1.872000 
1 1 1   27    1   45 o   28.480   0.8101   29.280   1.1050   27.680   1.1850 1.594000 1.620000 
1 1 1   27    1   46 o   32.170   0.6916   32.740   1.0040   31.600   0.9520 1.135000 1.383000 
1 1 1   27    1   47 o   17.980   1.1290   18.250   1.6510   17.720   1.5400 0.5357000 2.258000 
1 1 1   27    1   48 o   24.270   0.8881   24.070   1.2620   24.470   1.2490 -0.4089000 1.776000 
1 1 1   27    1   49 o   7.8460   1.7630   10.460   2.5730   5.2380   2.4110 5.217000 3.526000 
1 1 1   27    1   50 o   21.510   0.9561   20.150   1.3530   22.870   1.3510 -2.721000 1.912000 
1 1 1   27    1   51 o   20.240   1.1240   20.710   1.5980   19.780   1.5820 0.9307000 2.249000 
1 1 1   27    1   52 o   11.700   1.6710   11.520   2.4020   11.870   2.3240 -0.3506000 3.342000 
1 1 1   27    1   53 o   9.5100   1.9240   10.260   2.6320   8.7610   2.8060 1.498000 3.847000 
1 1 1   27    1   54 o   6.2960   1.8960   5.0620   2.3980   7.5290   2.9380 -2.467000 3.793000 
1 1 1   27    1   55 o   8.6160   1.8630   5.6940   2.4990   11.540   2.7640 -5.844000 3.726000 
1 1 1   27    1   56 o   16.670   1.3030   15.420   2.1820   17.910   1.4250 -2.492000 2.606000 
1 1 1   27    1   57 o   6.8000   1.8760   6.0000   2.6530   7.5990   2.6530 -1.598000 3.752000 
1 1 1   27    2    0 o   41.680   0.9758   41.680   0.9758   41.680   0.9758 0.000000 0.000000 
1 1 1   27    2    1 o  208.200   0.9548  208.400   1.3520  208.000   1.3490 0.4307000 1.910000 
1 1 1   27    2    2 o   27.060   0.9363   26.550   1.3040   27.570   1.3440 -1.012000 1.873000 
1 1 1   27    2    3 o   62.870   0.5129   63.020   0.7238   62.720   0.7270 0.2937000 1.026000 
1 1 1   27    2    4 o  136.300   0.6623  136.500   0.9385  136.200   0.9346 0.3508000 1.325000 
1 1 1   27    2    5 o  111.100   0.5745  111.400   0.8150  110.700   0.8099 0.6871000 1.149000 
1 1 1   27    2    6 o  145.900   0.6977  145.700   0.9850  146.100   0.9885 -0.4099000 1.395000 
1 1 1   27    2    7 o   68.020   0.5020   67.650   0.7080   68.380   0.7120 -0.7375000 1.004000 
1 1 1   27    2    8 o   79.090   0.5071   79.270   0.7112   78.900   0.7230 0.3641000 1.014000 
1 1 1   27    2    9 o  147.300   0.7054  146.600   0.9927  148.100   1.0020 -1.537000 1.411000 
1 1 1   27    2   10 o  206.300   0.9468  206.800   1.3420  205.800   1.3360 0.9045000 1.894000 
1 1 1   27    2   11 o  180.400   0.8382  179.800   1.1810  181.000   1.1890 -1.162000 1.676000 
1 1 1   27    2   12 o   58.650   0.5672   58.340   0.7398   58.970   0.8600 -0.6318000 1.134000 
1 1 1   27    2   13 o   78.940   0.5030   79.080   0.7144   78.790   0.7082 0.2921000 1.006000 
1 1 1   27    2   14 o   34.440   0.7047   34.830   0.9558   34.050   1.0360 0.7721000 1.409000 
1 1 1   27    2   15 o  103.000   0.5442  103.700   0.7723  102.200   0.7670 1.498000 1.088000 
1 1 1   27    2   16 o  100.500   0.5322  101.000   0.7587  100.000   0.7466 1.005000 1.064000 
1 1 1   27    2   17 o   34.100   0.6760   34.530   0.9247   33.680   0.9863 0.8525000 1.352000 
1 1 1   27    2   18 o   25.990   0.8435   26.010   1.1970   25.970   1.1890 0.4508000E-01 1.687000 
1 1 1   27    2   19 o   22.590   0.9767   21.440   1.4440   23.730   1.3160 -2.287000 1.953000 
1 1 1   27    2   20 o  139.300   0.6631  139.600   0.9383  139.000   0.9371 0.6716000 1.326000 
1 1 1   27    2   21 o   50.360   0.5015   50.650   0.6996   50.070   0.7188 0.5758000 1.003000 
1 1 1   27    2   22 o  173.700   0.8028  173.000   1.1310  174.400   1.1390 -1.313000 1.606000 
1 1 1   27    2   23 o   13.980   1.5550   15.260   1.9710   12.700   2.4060 2.556000 3.110000 
1 1 1   27    2   24 o   16.700   1.2600   17.310   1.7130   16.100   1.8470 1.208000 2.519000 
1 1 1   27    2   25 o   82.000   0.5273   81.460   0.6774   82.550   0.8084 -1.094000 1.055000 
1 1 1   27    2   26 o  111.900   0.5655  112.500   0.8037  111.200   0.7956 1.234000 1.131000 
1 1 1   27    2   27 o   48.730   0.5217   48.960   0.7239   48.490   0.7514 0.4690000 1.043000 
1 1 1   27    2   28 o   22.450   0.9444   22.880   1.2650   22.020   1.4030 0.8572000 1.889000 
1 1 1   27    2   29 o   43.570   0.5567   43.320   0.8007   43.830   0.7735 -0.5088000 1.113000 
1 1 1   27    2   30 o   28.370   0.7856   28.550   1.0740   28.200   1.1460 0.3491000 1.571000 
1 1 1   27    2   31 o   65.440   0.4837   65.620   0.6875   65.260   0.6805 0.3544000 0.9674000 
1 1 1   27    2   32 o   77.270   0.4899   77.680   0.6923   76.860   0.6933 0.8279000 0.9797000 
1 1 1   27    2   33 o  101.300   0.5421  102.000   0.7679  100.700   0.7653 1.289000 1.084000 
1 1 1   27    2   34 o   19.770   1.1610   21.480   1.5320   18.060   1.7450 3.419000 2.322000 
1 1 1   27    2   35 o   17.360   1.5020   14.110   2.5520   20.610   1.5860 -6.500000 3.005000 
1 1 1   27    2   36 o   24.520   0.9416   23.730   1.3670   25.310   1.2960 -1.578000 1.883000 
1 1 1   27    2   37 o   21.560   1.0670   21.960   1.4720   21.150   1.5450 0.8106000 2.134000 
1 1 1   27    2   38 o   33.000   0.7339   32.520   1.0410   33.470   1.0350 -0.9465000 1.468000 
1 1 1   27    2   39 o   22.290   1.0880   22.220   1.5400   22.350   1.5370 -0.1230000 2.175000 
1 1 1   27    2   40 o   57.060   0.5282   56.840   0.7537   57.270   0.7402 -0.4289000 1.056000 
1 1 1   27    2   41 o   38.140   0.9825   32.790   1.4870   43.480   1.2850 -10.70000 1.965000 
1 1 1   27    2   42 o   42.940   0.6167   43.180   0.8606   42.690   0.8834 0.4921000 1.233000 
1 1 1   27    2   43 o   35.720   0.6718   36.190   0.9805   35.260   0.9186 0.9351000 1.344000 
1 1 1   27    2   44 o   26.710   0.8506   25.870   1.2620   27.540   1.1410 -1.668000 1.701000 
1 1 1   27    2   45 o   36.900   0.6497   37.140   0.9253   36.650   0.9124 0.4925000 1.299000 
1 1 1   27    2   46 o   19.300   1.1670   19.620   1.5760   18.990   1.7220 0.6273000 2.335000 
1 1 1   27    2   47 o   15.840   1.4120   13.910   2.2310   17.770   1.7330 -3.857000 2.825000 
1 1 1   27    2   48 f   14.110   1.6570   12.410   2.4980   15.820   2.1800 -3.410000 3.315000 
1 1 1   27    2   49 o   19.890   1.0670   19.340   1.5530   20.430   1.4630 -1.098000 2.134000 
1 1 1   27    2   50 o   22.260   0.9805   23.630   1.2960   20.890   1.4720 2.740000 1.961000 
1 1 1   27    2   51 o   20.370   1.1580   18.750   1.5500   21.990   1.7210 -3.239000 2.316000 
1 1 1   27    2   52 o   8.7910   1.7120   11.420   2.2250   6.1670   2.6030 5.249000 3.424000 
1 1 1   27    2   53 o   8.1480   1.9820   8.7840   2.8280   7.5110   2.7770 1.273000 3.964000 
1 1 1   27    2   54 f   7.0500   2.0590   7.0230   2.9400   7.0760   2.8830 -0.5266000E-01 4.118000 
1 1 1   27    2   55 o   6.9370   2.0210   6.8790   2.8750   6.9940   2.8410 -0.1149000 4.042000 
1 1 1   27    2   56 o   15.170   1.4360   13.650   2.4390   16.700   1.5180 -3.050000 2.872000 
1 1 1   27    2   57 f   7.1340   1.9040   6.0570   2.7660   8.2110   2.6170 -2.154000 3.808000 
1 1 1   27    3    0 o   27.720   1.2700   27.720   1.2700   27.720   1.2700 0.000000 0.000000 
1 1 1   27    3    1 o  116.400   0.5943  116.800   0.8437  115.900   0.8372 0.8894000 1.189000 
1 1 1   27    3    2 o   69.500   0.5021   69.260   0.7115   69.730   0.7086 -0.4690000 1.004000 
1 1 1   27    3    3 o  111.300   0.5753  110.800   0.8088  111.800   0.8184 -1.011000 1.151000 
1 1 1   27    3    4 o   31.590   0.8008   32.730   1.0890   30.450   1.1750 2.274000 1.602000 
1 1 1   27    3    5 o  116.900   0.5948  117.100   0.8462  116.700   0.8362 0.3748000 1.190000 
1 1 1   27    3    6 o   83.100   0.5130   82.600   0.7262   83.600   0.7247 -0.9990000 1.026000 
1 1 1   27    3    7 o  214.000   0.9797  213.400   1.3820  214.600   1.3890 -1.241000 1.959000 
1 1 1   27    3    8 o  153.900   0.7311  153.600   1.0300  154.300   1.0370 -0.6780000 1.462000 
1 1 1   27    3    9 o   64.980   0.5548   65.590   0.8311   64.370   0.7352 1.226000 1.110000 
1 1 1   27    3   10 o  169.900   0.7948  170.100   1.1250  169.700   1.1230 0.4267000 1.590000 
1 1 1   27    3   11 o   71.940   0.5069   71.580   0.7074   72.290   0.7261 -0.7163000 1.014000 
1 1 1   27    3   12 o  112.000   0.5788  111.700   0.8173  112.300   0.8199 -0.6124000 1.158000 
1 1 1   27    3   13 o   93.760   0.5233   94.330   0.7387   93.190   0.7412 1.144000 1.047000 
1 1 1   27    3   14 o   98.190   0.5353   98.550   0.7579   97.830   0.7561 0.7225000 1.071000 
1 1 1   27    3   15 f   63.010   0.4983   63.070   0.7019   62.960   0.7076 0.1074000 0.9967000 
1 1 1   27    3   16 o  139.900   0.6691  140.300   0.9487  139.500   0.9438 0.8416000 1.338000 
1 1 1   27    3   17 o   37.410   0.6246   37.870   0.8570   36.950   0.9089 0.9146000 1.249000 
1 1 1   27    3   18 o   67.850   0.4797   68.820   0.6785   66.890   0.6782 1.930000 0.9593000 
1 1 1   27    3   19 o   6.5710   1.9150   5.6330   2.5420   7.5090   2.8640 -1.876000 3.830000 
1 1 1   27    3   20 o   97.280   0.5177   97.660   0.7329   96.900   0.7314 0.7623000 1.035000 
1 1 1   27    3   21 o  106.100   0.5436  105.500   0.7655  106.700   0.7719 -1.217000 1.087000 
1 1 1   27    3   22 o  140.400   0.6675  139.900   0.9414  140.800   0.9466 -0.8611000 1.335000 
1 1 1   27    3   23 o   82.820   0.4829   82.700   0.6837   82.940   0.6821 -0.2419000 0.9658000 
1 1 1   27    3   24 o   50.650   0.4990   51.180   0.7101   50.110   0.7013 1.067000 0.9980000 
1 1 1   27    3   25 o   21.960   1.0610   25.140   1.3870   18.780   1.6070 6.360000 2.123000 
1 1 1   27    3   26 o   81.140   0.4858   81.580   0.6851   80.690   0.6891 0.8819000 0.9717000 
1 1 1   27    3   27 o   88.360   0.4989   88.550   0.7042   88.170   0.7069 0.3835000 0.9978000 
1 1 1   27    3   28 o   92.200   0.5068   92.030   0.7116   92.370   0.7217 -0.3438000 1.014000 
1 1 1   27    3   29 o   34.510   0.6544   34.130   0.9323   34.890   0.9185 -0.7603000 1.309000 
1 1 1   27    3   30 o   35.340   0.6518   35.810   0.9061   34.860   0.9373 0.9562000 1.304000 
1 1 1   27    3   31 o   33.750   0.8163   34.600   0.9232   32.900   1.3470 1.701000 1.633000 
1 1 1   27    3   32 o   46.780   0.5489   46.750   0.7862   46.820   0.7662 -0.6895000E-01 1.098000 
1 1 1   27    3   33 o   73.060   0.4906   73.490   0.6937   72.630   0.6939 0.8570000 0.9812000 
1 1 1   27    3   34 o   13.100   2.0110   12.760   2.7890   13.440   2.8990 -0.6749000 4.023000 
1 1 1   27    3   35 o   26.400   0.8895   24.800   1.3070   28.010   1.2070 -3.214000 1.779000 
1 1 1   27    3   36 f   26.860   0.8575   27.520   1.1840   26.200   1.2400 1.318000 1.715000 
1 1 1   27    3   37 o   26.450   0.8871   27.720   1.1970   25.170   1.3100 2.557000 1.774000 
1 1 1   27    3   38 o   65.360   0.5034   65.890   0.7056   64.830   0.7180 1.068000 1.007000 
1 1 1   27    3   39 o   9.4150   1.9760   6.6760   2.8460   12.150   2.7420 -5.477000 3.952000 
1 1 1   27    3   40 o   60.950   0.5201   60.670   0.7367   61.220   0.7343 -0.5508000 1.040000 
1 1 1   27    3   41 o   34.900   0.8457   34.500   1.3340   35.290   1.0400 -0.7912000 1.691000 
1 1 1   27    3   42 o   14.680   1.6020   14.810   2.3470   14.560   2.1810 0.2518000 3.204000 
1 1 1   27    3   43 o   20.100   1.1120   19.990   1.6460   20.220   1.4950 -0.2340000 2.223000 
1 1 1   27    3   44 o   25.110   0.9549   25.440   1.3200   24.790   1.3810 0.6448000 1.910000 
1 1 1   27    3   45 o   45.960   0.6120   45.540   0.9178   46.380   0.8099 -0.8354000 1.224000 
1 1 1   27    3   46 o   7.0070   1.9910   7.7150   2.9120   6.3000   2.7180 1.415000 3.983000 
1 1 1   27    3   47 o   17.270   1.2770   16.810   1.8300   17.720   1.7810 -0.9097000 2.553000 
1 1 1   27    3   48 o   10.730   2.0560   13.120   2.6490   8.3350   3.1440 4.781000 4.111000 
1 1 1   27    3   49 o   13.840   1.5620   12.630   2.3800   15.050   2.0230 -2.423000 3.124000 
1 1 1   27    3   50 o   3.7940   1.8900   3.7940   1.8900  ?   ?       ?      ? 
1 1 1   27    3   51 o   32.460   1.0910   37.650   1.3130   27.280   1.7430 10.36000 2.182000 
1 1 1   27    3   52 o   17.340   1.1810   17.340   1.6990   17.330   1.6410 0.1018000E-01 2.363000 
1 1 1   27    3   53 o   10.450   1.9940   11.440   2.8720   9.4610   2.7670 1.980000 3.988000 
1 1 1   27    3   54 o   7.3910   1.9750   6.3820   2.8040   8.4000   2.7800 -2.017000 3.949000 
1 1 1   27    3   55 f   7.9870   2.0510   7.9820   3.0510   7.9910   2.7420 -0.9397000E-02 4.102000 
1 1 1   27    3   56 o   5.7540   1.7910   5.5970   2.5610   5.9110   2.5040 -0.3138000 3.581000 
1 1 1   27    3   57 o   8.7640   1.8080   6.2830   2.7600   11.250   2.3360 -4.962000 3.615000 
1 1 1   27    4    0 o  135.800   0.9358  135.800   0.9358  135.800   0.9358 0.000000 0.000000 
1 1 1   27    4    1 o   99.980   0.5500   99.720   0.7777  100.200   0.7780 -0.5241000 1.100000 
1 1 1   27    4    2 o   86.930   0.5178   86.280   0.7346   87.580   0.7300 -1.303000 1.036000 
1 1 1   27    4    3 o  128.100   0.6320  127.600   0.8905  128.500   0.8969 -0.8585000 1.264000 
1 1 1   27    4    4 o   18.710   1.3020   18.140   1.8720   19.290   1.8110 -1.155000 2.605000 
1 1 1   27    4    5 o   92.880   0.5316   93.030   0.7578   92.730   0.7456 0.2981000 1.063000 
1 1 1   27    4    6 o   65.730   0.5197   65.480   0.7479   65.970   0.7219 -0.4852000 1.039000 
1 1 1   27    4    7 o  160.000   0.7561  160.000   1.0720  160.000   1.0670 0.6882000E-02 1.512000 
1 1 1   27    4    8 o  110.700   0.8104  111.400   1.1470  109.900   1.1450 1.507000 1.621000 
1 1 1   27    4    9 o  114.800   0.5888  115.000   0.8314  114.700   0.8339 0.3049000 1.178000 
1 1 1   27    4   10 o   96.080   0.5371   96.390   0.7562   95.760   0.7630 0.6250000 1.074000 
1 1 1   27    4   11 o  143.800   0.6912  143.600   0.9754  144.100   0.9796 -0.4453000 1.382000 
1 1 1   27    4   12 o  141.400   0.6808  141.400   0.9630  141.400   0.9627 0.4184000E-01 1.362000 
1 1 1   27    4   13 o  174.700   0.8122  175.200   1.1530  174.200   1.1440 1.023000 1.624000 
1 1 1   27    4   14 o  166.500   0.7789  167.200   1.1060  165.800   1.0970 1.457000 1.558000 
1 1 1   27    4   15 o   69.440   0.4881   68.060   0.6769   70.820   0.7034 -2.764000 0.9762000 
1 1 1   27    4   16 o  117.400   0.5866  117.800   0.8318  117.000   0.8274 0.7894000 1.173000 
1 1 1   27    4   17 o   85.960   0.4954   86.030   0.7001   85.900   0.7011 0.1342000 0.9908000 
1 1 1   27    4   18 o   95.340   0.5573   95.170   0.8403   95.510   0.7323 -0.3420000 1.115000 
1 1 1   27    4   19 o   73.510   0.4747   73.500   0.6752   73.530   0.6673 -0.2987000E-01 0.9493000 
1 1 1   27    4   20 o   77.450   0.4728   78.220   0.6693   76.680   0.6681 1.539000 0.9457000 
1 1 1   27    4   21 o   6.7980   1.9340   7.2990   2.8010   6.2970   2.6690 1.002000 3.869000 
1 1 1   27    4   22 o   41.690   0.5560   40.950   0.7835   42.430   0.7891 -1.484000 1.112000 
1 1 1   27    4   23 o   39.190   0.5697   39.100   0.8008   39.280   0.8107 -0.1847000 1.139000 
1 1 1   27    4   24 o   50.420   0.5068   50.640   0.7181   50.200   0.7153 0.4398000 1.014000 
1 1 1   27    4   25 o   14.740   1.4880   14.590   2.1630   14.900   2.0440 -0.3108000 2.976000 
1 1 1   27    4   26 o   52.950   0.5013   53.400   0.7132   52.490   0.7047 0.9106000 1.003000 
1 1 1   27    4   27 o   10.720   1.8760   8.7680   2.8810   12.670   2.4040 -3.904000 3.752000 
1 1 1   27    4   28 o   70.510   0.4693   69.690   0.6602   71.330   0.6671 -1.641000 0.9385000 
1 1 1   27    4   29 o   7.3410   1.9610   8.3860   2.8550   6.2960   2.6890 2.090000 3.922000 
1 1 1   27    4   30 o   67.670   0.4839   67.930   0.6794   67.410   0.6892 0.5145000 0.9678000 
1 1 1   27    4   31 f   62.740   0.4908   63.470   0.6936   62.010   0.6947 1.464000 0.9817000 
1 1 1   27    4   32 o   40.000   0.6184   40.830   0.8537   39.170   0.8949 1.651000 1.237000 
1 1 1   27    4   33 o   43.320   0.5844   43.590   0.8068   43.050   0.8456 0.5426000 1.169000 
1 1 1   27    4   34 o   46.500   0.6040   46.540   0.9000   46.470   0.8059 0.7054000E-01 1.208000 
1 1 1   27    4   35 o   17.500   1.3250   16.280   2.0010   18.720   1.7370 -2.440000 2.650000 
1 1 1   27    4   36 o   17.220   1.3260   17.050   1.8910   17.390   1.8600 -0.3368000 2.652000 
1 1 1   27    4   37 o   31.380   0.7616   30.480   1.0810   32.270   1.0730 -1.789000 1.523000 
1 1 1   27    4   38 o   12.620   1.8730   10.550   2.9300   14.700   2.3350 -4.146000 3.746000 
1 1 1   27    4   39 o   19.300   1.1780   20.300   1.6550   18.300   1.6770 1.996000 2.356000 
1 1 1   27    4   40 o   55.210   0.5123   54.760   0.7589   55.670   0.6884 -0.9012000 1.025000 
1 1 1   27    4   41 o   24.520   0.9397   24.150   1.4160   24.880   1.2360 -0.7374000 1.879000 
1 1 1   27    4   42 o   4.9980   1.6880   5.0490   2.3920   4.9470   2.3810 0.1022000 3.375000 
1 1 1   27    4   43 o   26.820   0.9041   27.690   1.2570   25.940   1.3000 1.751000 1.808000 
1 1 1   27    4   44 o   39.670   0.6524   40.360   0.9150   38.980   0.9301 1.383000 1.305000 
1 1 1   27    4   45 o   23.530   0.9580   23.140   1.3540   23.910   1.3550 -0.7653000 1.916000 
1 1 1   27    4   46 o   32.640   0.7299   32.440   1.0140   32.830   1.0500 -0.3819000 1.460000 
1 1 1   27    4   47 o   11.770   1.8930   12.680   2.4720   10.870   2.8690 1.803000 3.787000 
1 1 1   27    4   48 o   13.210   1.6800   11.620   2.5990   14.800   2.1310 -3.189000 3.361000 
1 1 1   27    4   49 o   18.540   1.1550   18.570   1.5750   18.510   1.6890 0.6410000E-01 2.309000 
1 1 1   27    4   50 o   7.2740   3.2010   7.2740   3.2010  ?   ?       ?      ? 
1 1 1   27    4   51 o   25.500   1.2110   24.100   1.9760   26.910   1.4010 -2.811000 2.422000 
1 1 1   27    4   52 o   10.930   1.9520   9.1550   3.1670   12.700   2.2820 -3.545000 3.904000 
1 1 1   27    4   53 o   9.1090   2.1530   10.910   3.3040   7.3060   2.7600 3.606000 4.305000 
1 1 1   27    4   54 o   13.220   1.6440   12.390   2.6610   14.050   1.9300 -1.661000 3.287000 
1 1 1   27    4   55 o   12.860   1.9990   14.980   2.3720   10.740   3.2180 4.240000 3.998000 
1 1 1   27    4   56 o   5.5950   1.7600   5.2170   2.4640   5.9720   2.5140 -0.7554000 3.520000 
1 1 1   27    4   57 o   7.6630   2.0250   8.6070   3.0750   6.7180   2.6360 1.889000 4.050000 
1 1 1   27    5    0 o  164.200   1.0930  164.200   1.0930  164.200   1.0930 0.000000 0.000000 
1 1 1   27    5    1 o   33.710   0.7548   34.430   1.0570   32.990   1.0780 1.444000 1.510000 
1 1 1   27    5    2 o  113.400   0.5863  112.600   0.8242  114.300   0.8341 -1.659000 1.173000 
1 1 1   27    5    3 o  110.900   0.5752  110.900   0.8178  110.900   0.8091 0.4101000E-01 1.150000 
1 1 1   27    5    4 o   17.460   1.4240   16.910   2.0480   18.020   1.9790 -1.106000 2.848000 
1 1 1   27    5    5 o   81.300   0.5098   80.160   0.7105   82.440   0.7313 -2.280000 1.020000 
1 1 1   27    5    6 f   29.640   0.8613   29.530   1.2360   29.740   1.2000 -0.2039000 1.723000 
1 1 1   27    5    7 o   41.380   0.7643   40.900   1.0790   41.870   1.0830 -0.9732000 1.529000 
1 1 1   27    5    8 o  141.000   0.6828  141.700   0.9684  140.300   0.9628 1.318000 1.366000 
1 1 1   27    5    9 o  140.200   0.6798  140.100   0.9599  140.400   0.9629 -0.2680000 1.360000 
1 1 1   27    5   10 o   71.850   0.5089   72.020   0.7139   71.680   0.7255 0.3418000 1.018000 
1 1 1   27    5   11 o   94.800   0.5309   94.770   0.7464   94.830   0.7551 -0.5688000E-01 1.062000 
1 1 1   27    5   12 o   52.070   0.5821   51.960   0.7550   52.180   0.8861 -0.2210000 1.164000 
1 1 1   27    5   13 o  101.500   0.5448  102.300   0.7742  100.700   0.7667 1.511000 1.090000 
1 1 1   27    5   14 o  129.000   0.6302  127.900   0.8835  130.100   0.8990 -2.147000 1.260000 
1 1 1   27    5   15 o  160.100   0.7510  159.100   1.0550  161.200   1.0690 -2.107000 1.502000 
1 1 1   27    5   16 o   89.640   0.5091   90.030   0.7209   89.260   0.7190 0.7740000 1.018000 
1 1 1   27    5   17 o   62.960   0.4808   62.900   0.6804   63.030   0.6794 -0.1305000 0.9616000 
1 1 1   27    5   18 o   88.940   0.4993   89.260   0.7083   88.610   0.7040 0.6476000 0.9986000 
1 1 1   27    5   19 o   52.550   0.4998   52.130   0.6929   52.970   0.7205 -0.8440000 0.9996000 
1 1 1   27    5   20 o   98.160   0.5177   98.840   0.7374   97.470   0.7269 1.367000 1.035000 
1 1 1   27    5   21 o  116.800   0.5789  116.600   0.8155  117.100   0.8219 -0.4540000 1.158000 
1 1 1   27    5   22 o   28.400   0.7621   28.080   1.0920   28.730   1.0630 -0.6548000 1.524000 
1 1 1   27    5   23 o   52.880   0.4988   53.370   0.7124   52.390   0.6985 0.9822000 0.9977000 
1 1 1   27    5   24 o   41.130   0.5755   41.200   0.8199   41.050   0.8078 0.1475000 1.151000 
1 1 1   27    5   25 o   64.270   0.5273   64.370   0.8178   64.170   0.6658 0.1954000 1.055000 
1 1 1   27    5   26 o   10.800   1.6950   15.580   2.1770   6.0200   2.5990 9.562000 3.390000 
1 1 1   27    5   27 o   53.180   0.4990   53.180   0.7078   53.190   0.7036 -0.1020000E-01 0.9980000 
1 1 1   27    5   28 o   64.190   0.4738   63.580   0.6666   64.800   0.6734 -1.217000 0.9475000 
1 1 1   27    5   29 o   21.980   1.0010   20.920   1.4470   23.040   1.3830 -2.123000 2.002000 
1 1 1   27    5   30 o   61.990   0.4954   61.940   0.7043   62.040   0.6968 -0.9982000E-01 0.9907000 
1 1 1   27    5   31 o   23.260   0.9758   24.080   1.3040   22.450   1.4520 1.633000 1.952000 
1 1 1   27    5   32 o   58.850   0.5053   58.100   0.7099   59.600   0.7191 -1.501000 1.011000 
1 1 1   27    5   33 o   44.690   0.6229   44.000   0.8212   45.380   0.9369 -1.376000 1.246000 
1 1 1   27    5   34 o   20.170   1.3280   21.050   1.7260   19.290   2.0200 1.768000 2.657000 
1 1 1   27    5   35 o   35.040   0.6853   34.360   0.9720   35.720   0.9664 -1.361000 1.371000 
1 1 1   27    5   36 o   26.000   0.8621   26.220   1.2660   25.780   1.1710 0.4379000 1.724000 
1 1 1   27    5   37 o   53.900   0.5080   53.940   0.7388   53.860   0.6974 0.7610000E-01 1.016000 
1 1 1   27    5   38 o   14.590   1.5730   14.590   2.2610   14.580   2.1880 0.1396000E-01 3.147000 
1 1 1   27    5   39 o   63.180   0.5266   63.010   0.7383   63.350   0.7510 -0.3414000 1.053000 
1 1 1   27    5   40 o   65.960   0.5188   65.480   0.7308   66.440   0.7365 -0.9647000 1.038000 
1 1 1   27    5   41 o   10.200   2.1620   10.150   3.0020   10.240   3.1110 -0.8718000E-01 4.323000 
1 1 1   27    5   42 o   9.1410   2.2280   9.5380   3.0700   8.7450   3.2290 0.7932000 4.455000 
1 1 1   27    5   43 o   8.0780   2.0630   9.6990   3.0340   6.4560   2.7960 3.243000 4.126000 
1 1 1   27    5   44 o   13.900   1.7560   15.750   2.0840   12.050   2.8260 3.695000 3.511000 
1 1 1   27    5   45 o   24.050   0.9733   24.410   1.3320   23.690   1.4200 0.7209000 1.947000 
1 1 1   27    5   46 o   38.320   0.6377   39.340   0.8825   37.300   0.9207 2.046000 1.275000 
1 1 1   27    5   47 o   15.770   1.3910   14.970   2.0090   16.580   1.9240 -1.609000 2.782000 
1 1 1   27    5   48 o   22.380   1.1940   20.650   1.9740   24.100   1.3450 -3.448000 2.389000 
1 1 1   27    5   49 o   7.9370   2.1610   7.9460   3.1940   7.9280   2.9130 0.1798000E-01 4.322000 
1 1 1   27    5   50 o   23.990   1.2360   26.120   1.8630   21.870   1.6240 4.254000 2.471000 
1 1 1   27    5   51 o   8.2650   2.2330   10.570   3.6120   5.9580   2.6270 4.613000 4.466000 
1 1 1   27    5   52 f   11.810   1.8200   9.9970   2.9220   13.630   2.1690 -3.629000 3.639000 
1 1 1   27    5   53 o   6.6930   2.0260   6.8540   2.9330   6.5320   2.7950 0.3219000 4.052000 
1 1 1   27    5   54 o   8.6690   2.2360   7.8330   3.4030   9.5050   2.9020 -1.672000 4.472000 
1 1 1   27    5   55 o   15.910   1.3730   15.030   2.3050   16.790   1.4920 -1.762000 2.746000 
1 1 1   27    5   56 o   6.8620   1.8880   6.1460   2.6390   7.5780   2.7000 -1.432000 3.776000 
1 1 1   27    5   57 o   4.9620   1.5770   5.4300   2.3260   4.4930   2.1300 0.9371000 3.154000 
1 1 1   27    6    0 o   68.160   0.7529   68.160   0.7529   68.160   0.7529 0.000000 0.000000 
1 1 1   27    6    1 o  132.300   0.6501  132.500   0.9218  132.100   0.9169 0.4044000 1.300000 
1 1 1   27    6    2 o   84.920   0.5217   83.620   0.7304   86.230   0.7450 -2.606000 1.043000 
1 1 1   27    6    3 o  138.600   0.6726  138.300   0.9494  138.800   0.9529 -0.5161000 1.345000 
1 1 1   27    6    4 o   88.320   0.5204   88.350   0.7457   88.290   0.7260 0.6561000E-01 1.041000 
1 1 1   27    6    5 o  107.000   0.5674  107.300   0.8071  106.700   0.7977 0.6310000 1.135000 
1 1 1   27    6    6 o   75.850   0.5531   76.080   0.7266   75.620   0.8343 0.4516000 1.106000 
1 1 1   27    6    7 f   46.970   0.5891   46.730   0.8355   47.210   0.8307 -0.4735000 1.178000 
1 1 1   27    6    8 o  149.200   0.7128  149.100   1.0070  149.400   1.0090 -0.3191000 1.426000 
1 1 1   27    6    9 o  110.700   0.6641  109.000   0.9337  112.500   0.9447 -3.489000 1.328000 
1 1 1   27    6   10 o   96.250   0.6173   98.530   0.8919   93.960   0.8536 4.570000 1.235000 
1 1 1   27    6   11 o   37.710   0.7121   38.920   0.9349   36.500   1.0740 2.423000 1.424000 
1 1 1   27    6   12 o  115.400   0.5853  116.200   0.8285  114.700   0.8270 1.437000 1.171000 
1 1 1   27    6   13 o   94.560   0.5254   94.500   0.7443   94.620   0.7418 -0.1142000 1.051000 
1 1 1   27    6   14 o   96.890   0.5293   96.480   0.7481   97.310   0.7489 -0.8348000 1.059000 
1 1 1   27    6   15 o  114.600   0.5801  114.600   0.8176  114.700   0.8233 -0.1074000 1.160000 
1 1 1   27    6   16 o   69.980   0.4803   69.950   0.6755   70.010   0.6830 -0.5396000E-01 0.9606000 
1 1 1   27    6   17 o   27.590   0.8282   26.940   1.1860   28.230   1.1560 -1.293000 1.656000 
1 1 1   27    6   18 f   60.570   0.5312   61.290   0.8113   59.860   0.6860 1.422000 1.062000 
1 1 1   27    6   19 o   69.490   0.4722   69.210   0.6592   69.770   0.6764 -0.5608000 0.9444000 
1 1 1   27    6   20 f   46.510   0.5221   46.750   0.7367   46.270   0.7399 0.4806000 1.044000 
1 1 1   27    6   21 o  115.500   0.6206  114.700   0.9352  116.300   0.8162 -1.596000 1.241000 
1 1 1   27    6   22 o   90.480   0.4996   90.860   0.7031   90.110   0.7099 0.7585000 0.9992000 
1 1 1   27    6   23 o   54.440   0.4857   54.570   0.6852   54.310   0.6886 0.2518000 0.9714000 
1 1 1   27    6   24 o   59.960   0.4755   60.020   0.6764   59.910   0.6685 0.1159000 0.9510000 
1 1 1   27    6   25 o   54.700   0.5747   53.670   0.8254   55.730   0.8000 -2.057000 1.149000 
1 1 1   27    6   26 o   37.380   0.6078   37.930   0.8669   36.830   0.8522 1.094000 1.216000 
1 1 1   27    6   27 o   43.590   0.5492   44.360   0.7692   42.820   0.7842 1.532000 1.098000 
1 1 1   27    6   28 o   18.600   1.1770   20.110   1.5220   17.090   1.7970 3.017000 2.355000 
1 1 1   27    6   29 o   36.210   0.6334   36.760   0.8757   35.660   0.9153 1.096000 1.267000 
1 1 1   27    6   30 o   21.060   1.0440   22.710   1.3600   19.420   1.5840 3.293000 2.087000 
1 1 1   27    6   31 o   91.420   0.5174   91.140   0.7323   91.700   0.7312 -0.5543000 1.035000 
1 1 1   27    6   32 o   78.410   0.4939   78.780   0.7041   78.030   0.6928 0.7529000 0.9878000 
1 1 1   27    6   33 f   44.360   0.7023   43.870   1.0480   44.840   0.9354 -0.9743000 1.405000 
1 1 1   27    6   34 o   22.470   1.0780   20.640   1.7120   24.300   1.3100 -3.661000 2.156000 
1 1 1   27    6   35 o   35.020   0.6675   33.330   1.0040   36.700   0.8796 -3.373000 1.335000 
1 1 1   27    6   36 o   50.620   0.5129   51.940   0.7491   49.290   0.7008 2.650000 1.026000 
1 1 1   27    6   37 o   52.220   0.5512   51.490   0.7665   52.960   0.7923 -1.478000 1.102000 
1 1 1   27    6   38 o   28.430   0.8601   27.610   1.2290   29.250   1.2040 -1.635000 1.720000 
1 1 1   27    6   39 o   47.880   0.5874   46.550   0.8468   49.200   0.8143 -2.647000 1.175000 
1 1 1   27    6   40 o   55.210   0.5508   55.370   0.7740   55.050   0.7838 0.3261000 1.102000 
1 1 1   27    6   41 o   51.500   0.5724   52.090   0.7938   50.900   0.8249 1.185000 1.145000 
1 1 1   27    6   42 o   23.780   1.0330   21.970   1.5390   25.600   1.3790 -3.627000 2.066000 
1 1 1   27    6   43 o   42.830   0.6151   43.800   0.8620   41.870   0.8776 1.931000 1.230000 
1 1 1   27    6   44 o   6.8170   2.0010   6.0330   2.6540   7.6010   2.9970 -1.568000 4.003000 
1 1 1   27    6   45 o   14.760   1.8360   15.400   2.8130   14.130   2.3620 1.270000 3.673000 
1 1 1   27    6   46 f   25.790   1.0260   26.670   1.5950   24.900   1.2890 1.763000 2.051000 
1 1 1   27    6   47 o   17.300   1.5110   17.410   2.3910   17.190   1.8480 0.2258000 3.022000 
1 1 1   27    6   48 o   23.940   1.2950   22.340   2.1760   25.550   1.4050 -3.215000 2.590000 
1 1 1   27    6   49 f   9.1750   2.0010   7.5090   2.9420   10.840   2.7120 -3.333000 4.001000 
1 1 1   27    6   50 o   14.430   1.7400   13.060   2.8920   15.800   1.9350 -2.737000 3.480000 
1 1 1   27    6   51 o   7.9250   2.2380   9.8710   3.6350   5.9790   2.6100 3.892000 4.475000 
1 1 1   27    6   52 o   15.180   1.4470   14.840   2.2270   15.520   1.8490 -0.6809000 2.894000 
1 1 1   27    6   53 o   16.040   1.7260   18.770   2.5820   13.320   2.2910 5.453000 3.452000 
1 1 1   27    6   54 o   9.5710   2.2050   8.9930   3.5500   10.150   2.6150 -1.157000 4.410000 
1 1 1   27    6   55 o   11.120   2.0640   11.620   3.3430   10.610   2.4210 1.010000 4.127000 
1 1 1   27    6   56 o   8.8580   1.8860   9.8600   2.6220   7.8570   2.7120 2.003000 3.772000 
1 1 1   27    6   57 o   8.7500   1.8070   7.7780   2.5460   9.7220   2.5640 -1.944000 3.614000 
1 1 1   27    7    0 o   20.660   1.7670   20.660   1.7670   20.660   1.7670 0.000000 0.000000 
1 1 1   27    7    1 o  136.400   0.6666  136.500   0.9420  136.300   0.9435 0.1286000 1.333000 
1 1 1   27    7    2 o  133.900   0.6564  133.400   0.9260  134.400   0.9306 -0.9675000 1.313000 
1 1 1   27    7    3 o  147.200   0.7054  147.700   1.0030  146.700   0.9925 0.9665000 1.411000 
1 1 1   27    7    4 o  107.500   0.5682  106.400   0.7978  108.600   0.8093 -2.126000 1.136000 
1 1 1   27    7    5 o   54.140   0.5455   54.710   0.7676   53.580   0.7753 1.128000 1.091000 
1 1 1   27    7    6 o   56.020   0.5444   54.520   0.7854   57.520   0.7542 -3.002000 1.089000 
1 1 1   27    7    7 o  120.300   0.6095  119.800   0.8593  120.800   0.8646 -1.003000 1.219000 
1 1 1   27    7    8 o  139.800   0.6785  140.800   0.9633  138.900   0.9557 1.863000 1.357000 
1 1 1   27    7    9 o   63.900   0.6085   62.440   0.8666   65.360   0.8544 -2.921000 1.217000 
1 1 1   27    7   10 o  104.500   0.6421  105.200   0.9084  103.800   0.9079 1.431000 1.284000 
1 1 1   27    7   11 o   14.940   1.7210   13.170   2.7340   16.710   2.0910 -3.544000 3.442000 
1 1 1   27    7   12 o   95.530   0.5283   95.930   0.7471   95.130   0.7472 0.7925000 1.057000 
1 1 1   27    7   13 o  166.900   0.7800  167.600   1.1080  166.300   1.0980 1.295000 1.560000 
1 1 1   27    7   14 o   70.950   0.4869   71.130   0.6842   70.770   0.6929 0.3639000 0.9738000 
1 1 1   27    7   15 o   54.820   0.5218   54.740   0.7390   54.910   0.7369 -0.1762000 1.044000 
1 1 1   27    7   16 o   45.990   0.5468   45.400   0.7562   46.580   0.7900 -1.177000 1.094000 
1 1 1   27    7   17 o   39.020   0.6139   38.960   0.8657   39.080   0.8706 -0.1129000 1.228000 
1 1 1   27    7   18 o   39.940   0.5896   39.440   0.8237   40.440   0.8439 -1.003000 1.179000 
1 1 1   27    7   19 o   51.660   0.5120   51.430   0.7244   51.900   0.7238 -0.4753000 1.024000 
1 1 1   27    7   20 f   47.120   0.5219   45.920   0.7447   48.330   0.7313 -2.415000 1.044000 
1 1 1   27    7   21 o   62.270   0.4750   61.100   0.6676   63.440   0.6759 -2.336000 0.9500000 
1 1 1   27    7   22 o   60.150   0.4769   59.720   0.6657   60.580   0.6832 -0.8628000 0.9539000 
1 1 1   27    7   23 o   62.540   0.4728   62.240   0.6667   62.840   0.6706 -0.5989000 0.9456000 
1 1 1   27    7   24 o   83.000   0.5918   84.080   0.6932   81.930   0.9594 2.154000 1.184000 
1 1 1   27    7   25 o   33.730   0.6736   34.290   0.9380   33.160   0.9671 1.122000 1.347000 
1 1 1   27    7   26 o   52.780   0.5029   52.470   0.7054   53.080   0.7170 -0.6134000 1.006000 
1 1 1   27    7   27 o   63.560   0.4744   63.110   0.6647   64.020   0.6769 -0.9084000 0.9487000 
1 1 1   27    7   28 o   23.090   0.9250   22.660   1.3310   23.520   1.2840 -0.8629000 1.850000 
1 1 1   27    7   29 o   70.090   0.4737   70.160   0.6750   70.020   0.6647 0.1408000 0.9474000 
1 1 1   27    7   30 o   9.0740   1.9670   11.180   2.7710   6.9680   2.7910 4.213000 3.933000 
1 1 1   27    7   31 o   19.980   1.0670   17.440   1.7250   22.530   1.2550 -5.081000 2.133000 
1 1 1   27    7   32 o   57.040   0.4810   56.710   0.7115   57.360   0.6476 -0.6516000 0.9621000 
1 1 1   27    7   33 o   39.930   0.6989   38.990   1.0210   40.860   0.9546 -1.864000 1.398000 
1 1 1   27    7   34 o   38.220   0.6987   38.750   1.0340   37.690   0.9403 1.059000 1.397000 
1 1 1   27    7   35 o   55.140   0.5268   54.690   0.7381   55.590   0.7519 -0.9029000 1.054000 
1 1 1   27    7   36 o   61.240   0.5132   61.070   0.7218   61.400   0.7298 -0.3248000 1.026000 
1 1 1   27    7   37 o   28.060   0.8662   28.140   1.1680   27.990   1.2800 0.1503000 1.732000 
1 1 1   27    7   38 o   16.780   1.4520   17.210   1.9070   16.350   2.1900 0.8557000 2.904000 
1 1 1   27    7   39 o   37.820   0.6888   36.930   0.9865   38.710   0.9614 -1.778000 1.378000 
1 1 1   27    7   40 o   27.970   0.8911   29.060   1.1950   26.870   1.3220 2.193000 1.782000 
1 1 1   27    7   41 o   41.650   0.6587   42.710   0.9110   40.590   0.9516 2.118000 1.317000 
1 1 1   27    7   42 o   25.650   1.1040   27.580   1.6270   23.720   1.4920 3.859000 2.208000 
1 1 1   27    7   43 o   46.990   0.6773   47.270   1.0590   46.710   0.8444 0.5669000 1.355000 
1 1 1   27    7   44 f   6.3370   1.9940   6.3120   2.8900   6.3620   2.7470 -0.4999000E-01 3.988000 
1 1 1   27    7   45 o   24.390   1.1250   24.070   1.7910   24.710   1.3610 -0.6387000 2.249000 
1 1 1   27    7   46 o   25.080   0.9945   23.380   1.5270   26.790   1.2740 -3.407000 1.989000 
1 1 1   27    7   47 o   7.7590   2.0700   6.6800   2.8810   8.8380   2.9730 -2.158000 4.140000 
1 1 1   27    7   48 o   12.540   2.0570   9.7210   3.2820   15.360   2.4820 -5.638000 4.115000 
1 1 1   27    7   49 o   27.070   0.8612   26.680   1.2730   27.460   1.1610 -0.7776000 1.722000 
1 1 1   27    7   50 o   25.270   1.0980   23.350   1.7510   27.190   1.3240 -3.843000 2.195000 
1 1 1   27    7   51 o   19.270   1.4810   19.370   2.5080   19.160   1.5760 0.2104000 2.961000 
1 1 1   27    7   52 f   8.3290   2.1290   8.0360   3.1510   8.6220   2.8640 -0.5853000 4.258000 
1 1 1   27    7   53 o   7.7440   2.1620   9.7960   3.5150   5.6930   2.5170 4.103000 4.323000 
1 1 1   27    7   54 o   7.3110   1.8230   8.6590   2.6220   5.9630   2.5330 2.695000 3.645000 
1 1 1   27    7   55 o   12.290   1.6630   11.970   2.5840   12.610   2.0930 -0.6402000 3.326000 
1 1 1   27    7   56 o   6.1420   1.8180   6.1630   2.5730   6.1210   2.5680 0.4206000E-01 3.635000 
1 1 1   27    7   57 o   5.6300   1.7030   6.6120   2.6200   4.6490   2.1770 1.964000 3.407000 
1 1 1   27    8    0 o  175.300   1.1580  175.300   1.1580  175.300   1.1580 0.000000 0.000000 
1 1 1   27    8    1 o  115.300   0.7758  117.800   1.2140  112.800   0.9658 5.033000 1.552000 
1 1 1   27    8    2 o  192.100   0.8875  191.800   1.2530  192.500   1.2570 -0.6442000 1.775000 
1 1 1   27    8    3 f  158.200   0.7494  158.400   1.0600  158.000   1.0590 0.3077000 1.499000 
1 1 1   27    8    4 o  127.000   0.6297  126.600   0.8882  127.400   0.8928 -0.7877000 1.259000 
1 1 1   27    8    5 o   56.660   0.5520   56.580   0.7855   56.740   0.7756 -0.1602000 1.104000 
1 1 1   27    8    6 o   41.810   0.6577   41.800   0.9389   41.810   0.9214 -0.2102000E-02 1.315000 
1 1 1   27    8    7 o   84.440   0.5631   84.850   0.7457   84.030   0.8440 0.8173000 1.126000 
1 1 1   27    8    8 o   82.600   0.5900   82.290   0.8390   82.910   0.8297 -0.6202000 1.180000 
1 1 1   27    8    9 o   35.470   0.7175   36.240   1.0190   34.690   1.0100 1.544000 1.435000 
1 1 1   27    8   10 f  103.800   0.5537  104.000   0.7869  103.500   0.7794 0.5335000 1.107000 
1 1 1   27    8   11 o  117.400   0.5930  117.800   0.8405  117.100   0.8368 0.7155000 1.186000 
1 1 1   27    8   12 o   57.950   0.5166   58.150   0.7405   57.750   0.7205 0.4004000 1.033000 
1 1 1   27    8   13 o  111.200   0.5723  111.900   0.8157  110.500   0.8029 1.360000 1.145000 
1 1 1   27    8   14 o   39.030   0.6176   39.040   0.8544   39.030   0.8921 0.6439000E-02 1.235000 
1 1 1   27    8   15 o   25.860   0.9119   25.020   1.3110   26.690   1.2680 -1.674000 1.824000 
1 1 1   27    8   16 o   33.320   0.7173   33.170   1.0200   33.470   1.0090 -0.3023000 1.435000 
1 1 1   27    8   17 o   49.060   0.5360   48.680   0.7597   49.430   0.7565 -0.7483000 1.072000 
1 1 1   27    8   18 o   33.660   0.6878   32.920   0.9811   34.400   0.9641 -1.486000 1.376000 
1 1 1   27    8   19 o   50.330   0.5202   49.980   0.7413   50.690   0.7300 -0.7095000 1.040000 
1 1 1   27    8   20 o   63.660   0.5193   62.970   0.7906   64.350   0.6737 -1.376000 1.039000 
1 1 1   27    8   21 o   39.850   0.5746   39.200   0.8064   40.490   0.8187 -1.283000 1.149000 
1 1 1   27    8   22 o   39.760   0.5720   39.290   0.8139   40.230   0.8038 -0.9457000 1.144000 
1 1 1   27    8   23 o   43.690   0.5464   43.370   0.7799   44.000   0.7655 -0.6229000 1.093000 
1 1 1   27    8   24 o   47.990   0.5703   46.640   0.8583   49.350   0.7512 -2.706000 1.141000 
1 1 1   27    8   25 o   83.440   0.4914   82.970   0.6884   83.910   0.7013 -0.9369000 0.9827000 
1 1 1   27    8   26 o   32.820   0.6771   33.000   0.9365   32.640   0.9782 0.3610000 1.354000 
1 1 1   27    8   27 o   23.930   0.8910   24.170   1.2110   23.680   1.3070 0.4926000 1.782000 
1 1 1   27    8   28 o   10.330   1.9050   9.7680   2.8430   10.890   2.5370 -1.121000 3.811000 
1 1 1   27    8   29 o   18.700   1.1250   19.630   1.5810   17.770   1.6000 1.866000 2.250000 
1 1 1   27    8   30 o   42.530   0.5709   42.550   0.8149   42.510   0.7997 0.4559000E-01 1.142000 
1 1 1   27    8   31 o   24.340   0.9169   23.830   1.2910   24.850   1.3030 -1.026000 1.834000 
1 1 1   27    8   32 o   22.990   1.1840   26.050   1.2350   19.920   2.0190 6.137000 2.367000 
1 1 1   27    8   33 o   8.3100   1.7920   11.800   2.7360   4.8230   2.3160 6.976000 3.584000 
1 1 1   27    8   34 o   48.200   0.5617   48.540   0.7820   47.870   0.8067 0.6758000 1.123000 
1 1 1   27    8   35 o   36.910   0.6780   35.380   0.9823   38.430   0.9348 -3.047000 1.356000 
1 1 1   27    8   36 o   29.110   0.8267   29.010   1.1890   29.210   1.1490 -0.2046000 1.653000 
1 1 1   27    8   37 o   17.220   1.3900   16.610   2.0380   17.840   1.8900 -1.224000 2.779000 
1 1 1   27    8   38 o   43.790   0.6239   45.070   0.8489   42.510   0.9145 2.565000 1.248000 
1 1 1   27    8   39 o   55.350   0.6207   55.200   0.9653   55.490   0.7804 -0.2959000 1.241000 
1 1 1   27    8   40 o   55.170   0.6285   54.990   0.9887   55.360   0.7761 -0.3655000 1.257000 
1 1 1   27    8   41 o   41.600   0.7469   42.080   1.1620   41.120   0.9386 0.9670000 1.494000 
1 1 1   27    8   42 o   15.910   1.8500   15.330   3.0480   16.490   2.0980 -1.163000 3.700000 
1 1 1   27    8   43 o   24.410   1.1760   23.340   1.9500   25.490   1.3140 -2.153000 2.351000 
1 1 1   27    8   44 o   26.830   0.9492   26.460   1.4370   27.200   1.2400 -0.7460000 1.898000 
1 1 1   27    8   45 o   16.160   1.5800   16.330   2.3460   15.990   2.1160 0.3411000 3.160000 
1 1 1   27    8   46 o   7.4020   2.1200   8.3110   3.1990   6.4930   2.7820 1.818000 4.240000 
1 1 1   27    8   47 o   11.720   1.9850   9.6080   3.1570   13.830   2.4090 -4.220000 3.971000 
1 1 1   27    8   48 o   22.550   1.1500   21.520   1.8150   23.580   1.4130 -2.067000 2.301000 
1 1 1   27    8   49 o   24.590   0.9531   23.500   1.4400   25.680   1.2490 -2.181000 1.906000 
1 1 1   27    8   50 o   21.220   1.4310   20.060   2.5220   22.380   1.3530 -2.319000 2.863000 
1 1 1   27    8   51 o   13.810   1.8400   12.140   3.1150   15.480   1.9580 -3.342000 3.679000 
1 1 1   27    8   52 o   11.730   1.9120   9.9160   3.1310   13.530   2.1960 -3.619000 3.824000 
1 1 1   27    8   53 o   8.7890   2.0190   9.6510   2.9310   7.9270   2.7790 1.723000 4.039000 
1 1 1   27    8   54 o   14.010   1.4860   16.290   1.7200   11.740   2.4240 4.550000 2.972000 
1 1 1   27    8   55 o   7.9430   1.9400   7.0130   2.7760   8.8730   2.7100 -1.860000 3.879000 
1 1 1   27    8   56 o   13.030   1.5290   15.090   1.7760   10.980   2.4890 4.106000 3.058000 
1 1 1   27    8   57 o   7.7450   1.9050   7.9850   2.7230   7.5050   2.6650 0.4802000 3.810000 
1 1 1   27    9    0 o  169.600   1.1270  169.600   1.1270  169.600   1.1270 0.000000 0.000000 
1 1 1   27    9    1 o  215.200   0.9867  216.400   1.4030  214.100   1.3870 2.280000 1.973000 
1 1 1   27    9    2 o  255.800   1.1610  256.300   1.6450  255.400   1.6390 0.8722000 2.322000 
1 1 1   27    9    3 o   75.140   0.5184   75.200   0.7263   75.080   0.7399 0.1220000 1.037000 
1 1 1   27    9    4 o   92.500   0.5332   92.440   0.7508   92.550   0.7574 -0.1095000 1.066000 
1 1 1   27    9    5 o   85.310   0.6402   84.130   1.0440   86.480   0.7413 -2.350000 1.280000 
1 1 1   27    9    6 o   98.390   0.5498   98.520   0.7803   98.250   0.7748 0.2636000 1.100000 
1 1 1   27    9    7 o   93.640   0.6123   95.200   0.8785   92.070   0.8533 3.131000 1.225000 
1 1 1   27    9    8 f   67.310   0.6724   64.410   1.0590   70.200   0.8282 -5.793000 1.345000 
1 1 1   27    9    9 o   48.480   0.5809   49.180   0.8112   47.770   0.8316 1.412000 1.162000 
1 1 1   27    9   10 o   75.250   0.5051   75.410   0.7126   75.090   0.7160 0.3196000 1.010000 
1 1 1   27    9   11 o  111.300   0.5716  110.900   0.8058  111.600   0.8110 -0.7021000 1.143000 
1 1 1   27    9   12 o   74.620   0.4982   74.980   0.7067   74.260   0.7024 0.7158000 0.9964000 
1 1 1   27    9   13 o   99.290   0.5868   99.690   0.8960   98.890   0.7579 0.8033000 1.174000 
1 1 1   27    9   14 o   31.930   0.7317   32.090   1.0290   31.770   1.0410 0.3191000 1.463000 
1 1 1   27    9   15 o   50.100   0.5421   49.180   0.7566   51.030   0.7767 -1.843000 1.084000 
1 1 1   27    9   16 o   38.160   0.6354   37.950   0.8890   38.370   0.9081 -0.4193000 1.271000 
1 1 1   27    9   17 o   42.200   0.5921   42.530   0.8246   41.870   0.8498 0.6603000 1.184000 
1 1 1   27    9   18 o   60.530   0.4901   60.850   0.6974   60.200   0.6888 0.6471000 0.9802000 
1 1 1   27    9   19 o   38.290   0.6798   39.150   1.0040   37.430   0.9164 1.718000 1.360000 
1 1 1   27    9   20 o   85.050   0.4890   84.630   0.6886   85.460   0.6945 -0.8299000 0.9780000 
1 1 1   27    9   21 o   77.330   0.4719   76.890   0.6624   77.760   0.6723 -0.8750000 0.9438000 
1 1 1   27    9   22 o   47.280   0.5298   47.400   0.7331   47.160   0.7650 0.2455000 1.060000 
1 1 1   27    9   23 o   40.990   0.6097   40.760   0.8984   41.220   0.8246 -0.4653000 1.219000 
1 1 1   27    9   24 o   67.020   0.6103   65.660   0.9282   68.380   0.7925 -2.721000 1.221000 
1 1 1   27    9   25 o   64.590   0.4532   64.920   0.6718   64.260   0.6085 0.6610000 0.9064000 
1 1 1   27    9   26 o   49.710   0.4903   49.580   0.7249   49.850   0.6602 -0.2693000 0.9805000 
1 1 1   27    9   27 o   10.060   1.8890   10.390   2.7250   9.7370   2.6170 0.6524000 3.778000 
1 1 1   27    9   28 o   36.400   0.6353   36.510   0.8845   36.290   0.9120 0.2213000 1.271000 
1 1 1   27    9   29 o   64.500   0.4896   64.810   0.6790   64.190   0.7056 0.6159000 0.9793000 
1 1 1   27    9   30 o   30.530   0.7594   30.850   1.0550   30.220   1.0920 0.6255000 1.519000 
1 1 1   27    9   31 o   32.060   0.7204   30.410   1.0430   33.710   0.9941 -3.302000 1.441000 
1 1 1   27    9   32 o   71.470   0.4960   71.630   0.6946   71.310   0.7083 0.3190000 0.9920000 
1 1 1   27    9   33 o   12.150   2.1570   13.580   2.7920   10.730   3.2890 2.849000 4.315000 
1 1 1   27    9   34 o   35.460   0.6863   35.800   0.9577   35.120   0.9833 0.6752000 1.373000 
1 1 1   27    9   35 o   57.160   0.5184   56.690   0.7258   57.630   0.7405 -0.9391000 1.037000 
1 1 1   27    9   36 o   37.400   0.7644   36.870   1.1900   37.920   0.9597 -1.052000 1.529000 
1 1 1   27    9   37 o   8.2350   2.2200   7.4160   3.1960   9.0540   3.0830 -1.638000 4.440000 
1 1 1   27    9   38 o   54.800   0.6117   54.330   0.9497   55.270   0.7713 -0.9452000 1.223000 
1 1 1   27    9   39 o   43.930   0.7144   43.220   1.1300   44.630   0.8747 -1.413000 1.429000 
1 1 1   27    9   40 o   24.240   1.0840   23.060   1.6720   25.420   1.3810 -2.356000 2.169000 
1 1 1   27    9   41 o   15.720   1.7150   16.560   2.4040   14.890   2.4460 1.670000 3.430000 
1 1 1   27    9   42 o   51.650   0.5872   51.440   0.8736   51.870   0.7848 -0.4319000 1.174000 
1 1 1   27    9   43 o   36.140   0.7471   36.110   1.1440   36.170   0.9615 -0.5627000E-01 1.494000 
1 1 1   27    9   44 o   24.390   1.7260  ?   ?    24.390   1.7260      ?      ? 
1 1 1   27    9   45 o   33.230   0.8175   31.620   1.2700   34.850   1.0300 -3.221000 1.635000 
1 1 1   27    9   46 o   12.370   2.0450   12.160   3.0900   12.580   2.6800 -0.4178000 4.090000 
1 1 1   27    9   47 o   29.240   0.8622   30.370   1.2420   28.120   1.1970 2.248000 1.724000 
1 1 1   27    9   48 o   10.380   1.7740   5.7500   2.7740   15.000   2.2120 -9.252000 3.548000 
1 1 1   27    9   49 o   40.750   0.6636   40.230   1.0430   41.270   0.8205 -1.047000 1.327000 
1 1 1   27    9   50 o   10.340   1.9690   14.520   2.7380   6.1670   2.8300 8.355000 3.938000 
1 1 1   27    9   51 o   10.290   2.1010   9.6390   3.2130   10.940   2.7090 -1.296000 4.203000 
1 1 1   27    9   52 o   5.8180   1.8290   4.8760   2.3090   6.7600   2.8370 -1.884000 3.658000 
1 1 1   27    9   53 o   6.7970   1.9240   8.2730   2.9880   5.3210   2.4230 2.952000 3.847000 
1 1 1   27    9   54 o   15.720   1.2810   15.610   1.8350   15.820   1.7870 -0.2107000 2.561000 
1 1 1   27    9   55 o   12.480   1.6390   12.940   2.3200   12.010   2.3140 0.9316000 3.277000 
1 1 1   27    9   56 o   7.9250   1.8770   6.4180   2.6150   9.4320   2.6930 -3.014000 3.754000 
1 1 1   27    9   57 o   15.160   1.5890   15.690   2.3110   14.630   2.1820 1.065000 3.178000 
1 1 1   27   10    0 o  122.600   0.8769  122.600   0.8769  122.600   0.8769 0.000000 0.000000 
1 1 1   27   10    1 o  133.700   0.6588  134.200   0.9336  133.200   0.9299 0.9658000 1.318000 
1 1 1   27   10    2 o  119.000   0.6066  119.100   0.8606  119.000   0.8550 0.1377000 1.213000 
1 1 1   27   10    3 o   66.600   0.5276   67.300   0.7420   65.900   0.7502 1.404000 1.055000 
1 1 1   27   10    4 o  130.900   0.6466  130.500   0.9121  131.300   0.9167 -0.7637000 1.293000 
1 1 1   27   10    5 o   90.110   0.5333   88.860   0.7511   91.360   0.7573 -2.509000 1.067000 
1 1 1   27   10    6 o  123.800   0.6722  123.800   0.8799  123.700   1.0170 0.1399000 1.344000 
1 1 1   27   10    7 o   37.140   0.7839   36.600   1.2400   37.680   0.9590 -1.081000 1.568000 
1 1 1   27   10    8 o   40.420   0.6584   40.690   0.9270   40.150   0.9352 0.5409000 1.317000 
1 1 1   27   10    9 o  106.400   0.6086  105.500   0.7940  107.300   0.9227 -1.794000 1.217000 
1 1 1   27   10   10 o   87.840   0.5154   88.350   0.7300   87.340   0.7277 1.013000 1.031000 
1 1 1   27   10   11 o  110.500   0.5697  110.000   0.8034  111.000   0.8081 -1.077000 1.139000 
1 1 1   27   10   12 o   33.250   0.7284   32.670   1.0500   33.840   1.0100 -1.179000 1.457000 
1 1 1   27   10   13 o   45.520   0.5843   45.250   0.8378   45.790   0.8147 -0.5335000 1.169000 
1 1 1   27   10   14 o   41.590   0.5924   41.930   0.8194   41.260   0.8557 0.6644000 1.185000 
1 1 1   27   10   15 o   13.450   1.7790   12.230   2.6420   14.680   2.3830 -2.451000 3.558000 
1 1 1   27   10   16 o   53.180   0.5093   53.320   0.7039   53.040   0.7362 0.2813000 1.019000 
1 1 1   27   10   17 o   50.930   0.5292   50.940   0.7317   50.930   0.7646 0.6733000E-02 1.058000 
1 1 1   27   10   18 o   53.070   0.5143   52.370   0.7365   53.780   0.7181 -1.415000 1.029000 
1 1 1   27   10   19 o   49.610   0.5215   50.070   0.7122   49.140   0.7619 0.9319000 1.043000 
1 1 1   27   10   20 o   63.870   0.4719   64.080   0.6662   63.670   0.6685 0.4148000 0.9438000 
1 1 1   27   10   21 o  115.100   0.5468  113.700   0.8066  116.600   0.7385 -2.897000 1.094000 
1 1 1   27   10   22 o   41.820   0.5588   41.730   0.8194   41.900   0.7600 -0.1792000 1.118000 
1 1 1   27   10   23 o   86.820   0.4975   86.160   0.7034   87.480   0.7038 -1.320000 0.9950000 
1 1 1   27   10   24 o   71.950   0.5240   73.090   0.6770   70.810   0.7999 2.281000 1.048000 
1 1 1   27   10   25 o   35.790   0.6546   35.410   0.9090   36.170   0.9422 -0.7665000 1.309000 
1 1 1   27   10   26 o   34.260   0.6817   34.140   0.9418   34.380   0.9859 -0.2382000 1.363000 
1 1 1   27   10   27 o   23.670   0.9404   24.100   1.2660   23.240   1.3910 0.8548000 1.881000 
1 1 1   27   10   28 o   52.560   0.5156   52.320   0.7241   52.800   0.7341 -0.4733000 1.031000 
1 1 1   27   10   29 o   49.670   0.5810   49.950   0.8676   49.390   0.7729 0.5684000 1.162000 
1 1 1   27   10   30 o   16.130   1.3990   16.280   1.9850   15.970   1.9730 0.3189000 2.798000 
1 1 1   27   10   31 o   42.550   0.5982   43.480   0.8040   41.630   0.8860 1.847000 1.196000 
1 1 1   27   10   32 o   42.970   0.7862   42.800   1.2240   43.140   0.9876 -0.3431000 1.572000 
1 1 1   27   10   33 o   47.390   0.6412   48.060   0.9843   46.710   0.8219 1.349000 1.282000 
1 1 1   27   10   34 o   35.600   0.7941   35.870   1.2310   35.330   1.0040 0.5432000 1.588000 
1 1 1   27   10   35 f   27.540   0.9864   28.200   1.5220   26.890   1.2550 1.309000 1.973000 
1 1 1   27   10   36 o   26.240   1.0640   25.870   1.6550   26.600   1.3380 -0.7322000 2.128000 
1 1 1   27   10   37 o   30.590   0.8413   30.480   1.2260   30.690   1.1520 -0.2061000 1.683000 
1 1 1   27   10   38 o   33.700   0.8161   34.120   1.1950   33.280   1.1120 0.8411000 1.632000 
1 1 1   27   10   39 o   52.690   0.5942   53.430   0.8666   51.940   0.8131 1.487000 1.188000 
1 1 1   27   10   40 o   11.530   2.0770   14.590   2.7770   8.4630   3.0890 6.128000 4.154000 
1 1 1   27   10   41 o   22.420   1.2020   21.190   1.8850   23.660   1.4920 -2.461000 2.404000 
1 1 1   27   10   42 o   40.090   0.6956   40.410   1.0330   39.760   0.9320 0.6472000 1.391000 
1 1 1   27   10   43 o   37.680   0.7380   38.400   1.0930   36.950   0.9921 1.455000 1.476000 
1 1 1   27   10   44 o   8.4230   2.2090   9.9850   3.3070   6.8610   2.9300 3.124000 4.418000 
1 1 1   27   10   45 o   21.150   1.1840   21.410   1.7560   20.880   1.5890 0.5310000 2.368000 
1 1 1   27   10   46 o   28.050   0.9044   28.030   1.3320   28.080   1.2240 -0.4386000E-01 1.809000 
1 1 1   27   10   47 o   33.140   0.8522   31.460   1.3720   34.810   1.0110 -3.358000 1.704000 
1 1 1   27   10   48 o   16.730   1.5550   16.470   2.4100   17.000   1.9650 -0.5356000 3.110000 
1 1 1   27   10   49 o   29.000   1.0000   29.530   1.6870   28.480   1.0750 1.047000 2.001000 
1 1 1   27   10   50 o   15.530   1.5440   15.570   2.3770   15.490   1.9700 0.8733000E-01 3.088000 
1 1 1   27   10   51 o   12.900   1.6990   15.820   1.8820   9.9760   2.8290 5.843000 3.397000 
1 1 1   27   10   52 o   13.720   1.8010   15.890   2.0390   11.550   2.9700 4.339000 3.602000 
1 1 1   27   10   53 o   15.580   1.4800   17.060   1.9560   14.090   2.2220 2.974000 2.960000 
1 1 1   27   10   54 o   12.550   1.7170   14.210   2.2320   10.900   2.6090 3.311000 3.433000 
1 1 1   27   10   55 o   11.370   1.7790   10.090   2.7670   12.640   2.2380 -2.556000 3.559000 
1 1 1   27   10   56 o   6.4120   1.8170   5.2230   2.3690   7.6010   2.7560 -2.379000 3.635000 
1 1 1   27   11    0 o   45.860   0.9853   45.860   0.9853   45.860   0.9853 0.000000 0.000000 
1 1 1   27   11    1 o   40.240   0.7003   39.630   1.0110   40.850   0.9697 -1.219000 1.401000 
1 1 1   27   11    2 o  174.800   0.8170  175.300   1.1600  174.200   1.1510 1.120000 1.634000 
1 1 1   27   11    3 o  228.400   1.0430  228.200   1.4750  228.500   1.4760 -0.2737000 2.086000 
1 1 1   27   11    4 o  159.800   0.7568  159.100   1.0660  160.500   1.0750 -1.388000 1.514000 
1 1 1   27   11    5 o  107.400   0.5728  107.400   0.8071  107.400   0.8130 0.5034000E-01 1.146000 
1 1 1   27   11    6 o  107.900   0.5736  108.600   0.8136  107.200   0.8089 1.390000 1.147000 
1 1 1   27   11    7 o  125.800   0.6265  126.300   0.8907  125.200   0.8814 1.091000 1.253000 
1 1 1   27   11    8 o   90.690   0.5253   90.280   0.7403   91.100   0.7455 -0.8229000 1.051000 
1 1 1   27   11    9 o   48.600   0.6188   48.310   0.8159   48.900   0.9305 -0.5881000 1.238000 
1 1 1   27   11   10 o   84.630   0.5154   84.720   0.7293   84.540   0.7285 0.1860000 1.031000 
1 1 1   27   11   11 o  113.700   0.5832  114.200   0.8295  113.300   0.8199 0.8759000 1.166000 
1 1 1   27   11   12 o   37.230   0.6795   36.670   0.9913   37.800   0.9296 -1.129000 1.359000 
1 1 1   27   11   13 o   60.250   0.5037   60.010   0.7003   60.500   0.7240 -0.4937000 1.007000 
1 1 1   27   11   14 o   42.960   0.5944   42.920   0.8577   42.990   0.8232 -0.7893000E-01 1.189000 
1 1 1   27   11   15 o  102.300   0.5447  102.500   0.7700  102.100   0.7707 0.4451000 1.089000 
1 1 1   27   11   16 o   19.700   1.1590   18.650   1.7030   20.760   1.5720 -2.106000 2.318000 
1 1 1   27   11   17 o   47.840   0.5242   47.700   0.7791   47.980   0.7016 -0.2778000 1.048000 
1 1 1   27   11   18 o   89.940   0.5238   88.910   0.8202   90.970   0.6517 -2.053000 1.048000 
1 1 1   27   11   19 o   52.090   0.5535   51.780   0.8302   52.400   0.7323 -0.6205000 1.107000 
1 1 1   27   11   20 o   42.270   0.5777   41.960   0.8053   42.580   0.8286 -0.6255000 1.155000 
1 1 1   27   11   21 o   59.060   0.4897   58.040   0.6914   60.090   0.6936 -2.054000 0.9794000 
1 1 1   27   11   22 o   56.200   0.5378   56.910   0.7009   55.490   0.8160 1.416000 1.076000 
1 1 1   27   11   23 o   78.980   0.5308   79.440   0.6877   78.520   0.8087 0.9229000 1.062000 
1 1 1   27   11   24 o   13.850   1.6610   14.320   2.2070   13.390   2.4820 0.9292000 3.321000 
1 1 1   27   11   25 o   45.180   0.5588   44.820   0.7789   45.540   0.8014 -0.7152000 1.118000 
1 1 1   27   11   26 o   69.720   0.4869   69.580   0.6862   69.860   0.6910 -0.2779000 0.9738000 
1 1 1   27   11   27 o   24.100   0.9199   24.500   1.2390   23.690   1.3600 0.8026000 1.840000 
1 1 1   27   11   28 o   64.540   0.5497   64.300   0.8512   64.790   0.6959 -0.4907000 1.099000 
1 1 1   27   11   29 o   36.040   0.7495   37.610   1.1150   34.460   1.0020 3.155000 1.499000 
1 1 1   27   11   30 o   54.600   0.5839   54.320   0.8905   54.880   0.7554 -0.5553000 1.168000 
1 1 1   27   11   31 o   57.390   0.5695   58.230   0.8641   56.560   0.7422 1.669000 1.139000 
1 1 1   27   11   32 o   25.620   1.0910   24.340   1.7620   26.900   1.2880 -2.556000 2.183000 
1 1 1   27   11   33 f   6.6350   2.9650   6.6350   2.9650  ?   ?       ?      ? 
1 1 1   27   11   34 f   75.770   0.5185   75.630   0.7508   75.910   0.7152 -0.2786000 1.037000 
1 1 1   27   11   35 o   39.050   0.6977   38.250   1.0510   39.860   0.9178 -1.611000 1.395000 
1 1 1   27   11   36 o   24.650   1.0670   24.500   1.5720   24.800   1.4420 -0.2912000 2.133000 
1 1 1   27   11   37 o   16.930   1.5520   18.790   1.9790   15.080   2.3910 3.705000 3.104000 
1 1 1   27   11   38 o   19.990   1.3360   20.550   1.9520   19.440   1.8240 1.112000 2.672000 
1 1 1   27   11   39 o   27.380   1.0030   26.890   1.4930   27.870   1.3410 -0.9866000 2.006000 
1 1 1   27   11   40 o   25.180   1.0780   23.560   1.6630   26.800   1.3740 -3.243000 2.157000 
1 1 1   27   11   41 o   20.180   1.3680   17.950   2.2320   22.420   1.5800 -4.471000 2.735000 
1 1 1   27   11   42 o   9.7550   2.2750   9.2180   3.3290   10.290   3.1020 -1.074000 4.550000 
1 1 1   27   11   43 o   9.1460   2.2250   13.890   3.8680   4.4040   2.1980 9.486000 4.449000 
1 1 1   27   11   44 o   8.3030   2.3040   8.8790   3.4170   7.7270   3.0910 1.152000 4.608000 
1 1 1   27   11   45 o   24.610   1.1040   25.160   1.6990   24.050   1.4090 1.120000 2.207000 
1 1 1   27   11   46 o   37.160   0.7433   37.850   1.1470   36.470   0.9452 1.381000 1.487000 
1 1 1   27   11   47 o   25.890   1.4270  ?   ?    25.890   1.4270      ?      ? 
1 1 1   27   11   48 o   9.8760   1.9790   7.4240   2.9010   12.330   2.6920 -4.904000 3.958000 
1 1 1   27   11   49 o   28.990   0.7707   28.940   1.1270   29.050   1.0510 -0.1045000 1.541000 
1 1 1   27   11   50 o   4.3510   1.4970   4.0180   1.9940   4.6830   2.2340 -0.6650000 2.995000 
1 1 1   27   11   51 o   7.5850   1.8440   5.2710   2.4260   9.8990   2.7780 -4.628000 3.689000 
1 1 1   27   11   52 o   6.8070   2.0040   7.5370   2.9130   6.0780   2.7530 1.459000 4.008000 
1 1 1   27   11   53 o   22.880   1.0370   20.900   1.6110   24.870   1.3050 -3.970000 2.073000 
1 1 1   27   11   54 o   20.690   1.0490   20.810   1.5420   20.570   1.4230 0.2494000 2.098000 
1 1 1   27   11   55 o   7.6850   1.9760   6.7710   2.7440   8.5980   2.8440 -1.827000 3.951000 
1 1 1   27   11   56 o   6.0960   1.8280   5.9130   2.5530   6.2790   2.6180 -0.3659000 3.657000 
1 1 1   27   12    0 o   65.150   0.9059   65.150   0.9059   65.150   0.9059 0.000000 0.000000 
1 1 1   27   12    1 o   83.340   0.6028   83.310   0.8660   83.360   0.8389 -0.4613000E-01 1.206000 
1 1 1   27   12    2 o  215.500   0.9882  214.800   1.3940  216.200   1.4010 -1.415000 1.976000 
1 1 1   27   12    3 o  157.000   0.7475  156.700   1.0560  157.300   1.0580 -0.6521000 1.495000 
1 1 1   27   12    4 o   96.440   0.5467   96.720   0.7744   96.150   0.7720 0.5702000 1.093000 
1 1 1   27   12    5 o   77.170   0.5198   77.530   0.7423   76.810   0.7279 0.7251000 1.040000 
1 1 1   27   12    6 o   75.010   0.5190   74.720   0.7322   75.290   0.7357 -0.5647000 1.038000 
1 1 1   27   12    7 o  134.600   0.6598  134.500   0.9318  134.700   0.9344 -0.2133000 1.320000 
1 1 1   27   12    8 o   60.390   0.5235   59.930   0.7437   60.860   0.7370 -0.9305000 1.047000 
1 1 1   27   12    9 o   46.240   0.5954   46.300   0.8556   46.180   0.8281 0.1202000 1.191000 
1 1 1   27   12   10 o   78.830   0.5125   78.440   0.7236   79.220   0.7260 -0.7881000 1.025000 
1 1 1   27   12   11 o   66.920   0.5067   66.510   0.7166   67.320   0.7165 -0.8098000 1.013000 
1 1 1   27   12   12 o   35.960   0.6740   36.390   1.0140   35.530   0.8885 0.8579000 1.348000 
1 1 1   27   12   13 o   48.860   0.5746   48.650   0.8093   49.080   0.8158 -0.4307000 1.149000 
1 1 1   27   12   14 o   31.220   0.7475   31.320   1.0360   31.110   1.0780 0.2122000 1.495000 
1 1 1   27   12   15 o  106.100   0.5575  105.700   0.7847  106.400   0.7920 -0.6264000 1.115000 
1 1 1   27   12   16 f   57.720   0.5117   57.800   0.6989   57.630   0.7475 0.1727000 1.023000 
1 1 1   27   12   17 o   60.970   0.5359   62.410   0.7948   59.520   0.7192 2.882000 1.072000 
1 1 1   27   12   18 o   48.210   0.5384   47.690   0.7538   48.720   0.7690 -1.028000 1.077000 
1 1 1   27   12   19 o   32.090   0.7215   31.560   1.0380   32.620   1.0020 -1.063000 1.443000 
1 1 1   27   12   20 f   39.200   0.6164   38.990   0.8872   39.410   0.8559 -0.4192000 1.233000 
1 1 1   27   12   21 o   75.660   0.4814   75.490   0.6688   75.840   0.6927 -0.3504000 0.9629000 
1 1 1   27   12   22 o   57.120   0.5033   57.700   0.6974   56.530   0.7259 1.169000 1.007000 
1 1 1   27   12   23 o   16.690   1.6510   14.680   2.8120   18.710   1.7300 -4.026000 3.302000 
1 1 1   27   12   24 o   67.600   0.5344   67.840   0.8177   67.370   0.6884 0.4690000 1.069000 
1 1 1   27   12   25 o   66.470   0.5330   65.930   0.8182   67.010   0.6833 -1.084000 1.066000 
1 1 1   27   12   26 o   83.790   0.5450   83.430   0.8279   84.150   0.7091 -0.7258000 1.090000 
1 1 1   27   12   27 o   38.770   0.6438   39.200   0.9265   38.330   0.8941 0.8682000 1.288000 
1 1 1   27   12   28 o   11.780   1.9900   10.800   3.0590   12.770   2.5480 -1.971000 3.981000 
1 1 1   27   12   29 o   50.800   0.5650   50.390   0.8338   51.200   0.7629 -0.8066000 1.130000 
1 1 1   27   12   30 o   93.230   0.5349   93.340   0.7633   93.120   0.7496 0.2252000 1.070000 
1 1 1   27   12   31 o   51.360   0.5812   50.270   0.8440   52.450   0.7993 -2.171000 1.162000 
1 1 1   27   12   32 o   48.330   0.5891   50.210   0.8286   46.450   0.8376 3.759000 1.178000 
1 1 1   27   12   33 o   26.920   0.9772   27.950   1.4130   25.890   1.3510 2.064000 1.954000 
1 1 1   27   12   34 o   31.200   0.8621   31.050   1.2910   31.360   1.1430 -0.3073000 1.724000 
1 1 1   27   12   35 o   58.880   0.5461   58.720   0.7943   59.050   0.7496 -0.3255000 1.092000 
1 1 1   27   12   36 o   16.800   1.6050   18.570   2.2060   15.030   2.3310 3.537000 3.210000 
1 1 1   27   12   37 o   7.0380   2.1030   6.7110   2.9440   7.3660   3.0050 -0.6556000 4.207000 
1 1 1   27   12   38 o   13.690   2.0140   12.330   3.2740   15.050   2.3470 -2.721000 4.028000 
1 1 1   27   12   39 f   20.160   1.5580   20.160   2.2450   20.160   2.1600 -0.1656000E-02 3.116000 
1 1 1   27   12   40 o   49.270   0.6208   49.510   0.8946   49.030   0.8611 0.4893000 1.242000 
1 1 1   27   12   41 o   18.890   1.5780   20.930   1.9270   16.850   2.5000 4.082000 3.156000 
1 1 1   27   12   42 o   19.700   1.3740   18.540   2.1940   20.860   1.6550 -2.319000 2.748000 
1 1 1   27   12   43 o   21.300   1.3870   23.120   1.9380   19.480   1.9840 3.648000 2.773000 
1 1 1   27   12   44 o   33.080   0.8667   33.140   1.3520   33.010   1.0850 0.1285000 1.733000 
1 1 1   27   12   45 o   23.040   1.1750   23.250   1.8400   22.820   1.4630 0.4260000 2.351000 
1 1 1   27   12   46 o   25.540   1.0360   26.110   1.5850   24.970   1.3340 1.140000 2.072000 
1 1 1   27   12   47 o   14.170   1.6750   15.450   2.1650   12.880   2.5560 2.568000 3.350000 
1 1 1   27   12   48 o   12.890   1.7770   11.250   2.7630   14.520   2.2350 -3.275000 3.554000 
1 1 1   27   12   49 o   18.070   1.3130   18.300   1.9710   17.840   1.7350 0.4662000 2.626000 
1 1 1   27   12   50 o   9.8490   2.0690   9.5520   2.9970   10.150   2.8540 -0.5939000 4.139000 
1 1 1   27   12   51 o   14.380   1.5480   15.310   2.0360   13.440   2.3320 1.870000 3.096000 
1 1 1   27   12   52 o   7.6790   2.1350   7.3550   2.8720   8.0040   3.1600 -0.6491000 4.270000 
1 1 1   27   12   53 o   9.8920   2.1110   10.360   2.9730   9.4260   2.9990 0.9327000 4.223000 
1 1 1   27   12   54 o   22.370   1.0060   23.180   1.4050   21.550   1.4410 1.629000 2.012000 
1 1 1   27   12   55 o   16.200   1.2610   16.920   1.8520   15.490   1.7120 1.432000 2.523000 
1 1 1   27   12   56 o   5.6810   1.7480   5.3800   2.4480   5.9820   2.4950 -0.6019000 3.495000 
1 1 1   27   13    0 o   64.310   0.8564   64.310   0.8564   64.310   0.8564 0.000000 0.000000 
1 1 1   27   13    1 o  106.700   0.5754  106.100   0.8117  107.300   0.8157 -1.156000 1.151000 
1 1 1   27   13    2 o  155.900   0.7424  156.700   1.0560  155.100   1.0440 1.584000 1.485000 
1 1 1   27   13    3 o   96.870   0.5489   96.690   0.7796   97.050   0.7728 -0.3603000 1.098000 
1 1 1   27   13    4 o   86.770   0.5238   86.960   0.7411   86.580   0.7406 0.3825000 1.048000 
1 1 1   27   13    5 o  120.900   0.5818  119.800   0.8579  122.000   0.7861 -2.269000 1.164000 
1 1 1   27   13    6 o   77.910   0.5184   77.940   0.7253   77.880   0.7408 0.6606000E-01 1.037000 
1 1 1   27   13    7 o   57.580   0.5414   57.900   0.7640   57.270   0.7674 0.6377000 1.083000 
1 1 1   27   13    8 o   50.780   0.5786   49.740   0.8161   51.820   0.8204 -2.074000 1.157000 
1 1 1   27   13    9 o   64.890   0.5185   63.420   0.7229   66.350   0.7435 -2.931000 1.037000 
1 1 1   27   13   10 o   39.890   0.6844   39.160   0.9446   40.620   0.9905 -1.459000 1.369000 
1 1 1   27   13   11 o  142.700   0.6892  143.700   0.9774  141.700   0.9718 1.955000 1.378000 
1 1 1   27   13   12 f   70.990   0.5081   71.140   0.7078   70.830   0.7291 0.3061000 1.016000 
1 1 1   27   13   13 o   85.180   0.5147   85.510   0.7207   84.840   0.7350 0.6741000 1.029000 
1 1 1   27   13   14 o   45.870   0.6419   45.850   0.9947   45.890   0.8117 -0.3675000E-01 1.284000 
1 1 1   27   13   15 o   66.520   0.5473   66.420   0.8261   66.630   0.7181 -0.2082000 1.095000 
1 1 1   27   13   16 o   29.110   0.8903   28.610   1.3400   29.610   1.1730 -1.002000 1.781000 
1 1 1   27   13   17 o   44.800   0.7319   45.870   1.1730   43.730   0.8757 2.136000 1.464000 
1 1 1   27   13   18 o   43.170   0.6536   43.380   1.0070   42.960   0.8338 0.4247000 1.307000 
1 1 1   27   13   19 o   32.370   0.8209   31.630   1.2690   33.110   1.0420 -1.475000 1.642000 
1 1 1   27   13   20 o   6.5380   1.9590   6.1550   2.7300   6.9210   2.8090 -0.7660000 3.917000 
1 1 1   27   13   21 o   68.810   0.5013   68.980   0.7168   68.640   0.7011 0.3450000 1.003000 
1 1 1   27   13   22 o   31.310   0.7825   32.550   1.0870   30.070   1.1260 2.483000 1.565000 
1 1 1   27   13   23 o   60.980   0.5134   60.550   0.7346   61.400   0.7175 -0.8436000 1.027000 
1 1 1   27   13   24 o   53.650   0.5350   54.750   0.7754   52.540   0.7375 2.211000 1.070000 
1 1 1   27   13   25 o   48.050   0.5582   48.590   0.8148   47.520   0.7630 1.065000 1.116000 
1 1 1   27   13   26 o   70.540   0.4981   70.340   0.7189   70.740   0.6895 -0.4035000 0.9961000 
1 1 1   27   13   27 o   55.440   0.5271   55.870   0.7665   55.000   0.7237 0.8748000 1.054000 
1 1 1   27   13   28 o   57.970   0.5631   58.440   0.7549   57.500   0.8357 0.9352000 1.126000 
1 1 1   27   13   29 o   92.330   0.5283   92.240   0.7550   92.410   0.7392 -0.1690000 1.057000 
1 1 1   27   13   30 o   68.280   0.5176   67.270   0.7443   69.290   0.7194 -2.016000 1.035000 
1 1 1   27   13   31 o   28.590   1.2330   25.590   2.1810   31.600   1.1520 -6.010000 2.467000 
1 1 1   27   13   32 o   67.770   0.5372   67.620   0.7840   67.920   0.7345 -0.3051000 1.074000 
1 1 1   27   13   33 o   35.820   0.7426   36.760   1.0560   34.880   1.0440 1.884000 1.485000 
1 1 1   27   13   34 o   30.660   0.8639   31.370   1.2460   29.940   1.1970 1.434000 1.728000 
1 1 1   27   13   35 o   15.350   1.7850   14.640   2.7920   16.070   2.2230 -1.423000 3.569000 
1 1 1   27   13   36 o   48.600   0.6245   48.060   0.9315   49.150   0.8320 -1.092000 1.249000 
1 1 1   27   13   37 o   42.980   0.6783   42.500   0.9893   43.460   0.9284 -0.9617000 1.357000 
1 1 1   27   13   38 o   23.970   1.1310   23.600   1.7240   24.350   1.4640 -0.7523000 2.262000 
1 1 1   27   13   39 o   18.530   1.4410   18.510   2.1470   18.550   1.9230 -0.3618000E-01 2.883000 
1 1 1   27   13   40 o   34.660   0.8099   35.080   1.1860   34.240   1.1030 0.8424000 1.620000 
1 1 1   27   13   41 o   15.920   1.7460   16.180   2.5590   15.660   2.3770 0.5190000 3.492000 
1 1 1   27   13   42 o   38.690   0.7862   37.920   1.2280   39.450   0.9817 -1.536000 1.572000 
1 1 1   27   13   43 o   42.300   0.7209   43.010   1.0960   41.590   0.9366 1.419000 1.442000 
1 1 1   27   13   44 o   37.770   0.7819   38.010   1.2060   37.540   0.9952 0.4709000 1.564000 
1 1 1   27   13   45 o   26.530   0.8987   26.780   1.2700   26.280   1.2710 0.4965000 1.797000 
1 1 1   27   13   46 o   12.480   1.8420   10.510   2.9520   14.460   2.2030 -3.956000 3.683000 
1 1 1   27   13   47 o   32.330   0.7276   32.890   1.0210   31.770   1.0370 1.115000 1.455000 
1 1 1   27   13   48 o   10.470   2.0140   13.250   2.7410   7.6800   2.9530 5.571000 4.029000 
1 1 1   27   13   49 o   6.7800   1.9180   9.2280   3.1820   4.3320   2.1430 4.896000 3.836000 
1 1 1   27   13   50 o   8.5670   2.1260   8.6760   3.0230   8.4580   2.9900 0.2177000 4.252000 
1 1 1   27   13   51 f   24.930   0.9228   24.900   1.2680   24.950   1.3410 -0.4918000E-01 1.846000 
1 1 1   27   13   52 o   5.7750   1.8600   5.1470   2.3930   6.4030   2.8480 -1.256000 3.720000 
1 1 1   27   13   53 o   12.040   1.9330   14.720   2.4060   9.3530   3.0260 5.371000 3.866000 
1 1 1   27   13   54 o   21.140   1.0140   21.130   1.5480   21.140   1.3090 -0.7887000E-02 2.027000 
1 1 1   27   13   55 o   7.1790   1.8680   9.3270   2.9420   5.0310   2.3020 4.296000 3.735000 
1 1 1   27   13   56 o   9.5170   1.8370   11.910   2.5470   7.1230   2.6480 4.788000 3.674000 
1 1 1   27   14    0 o   87.720   0.7609   87.720   0.7609   87.720   0.7609 0.000000 0.000000 
1 1 1   27   14    1 o  146.800   0.7149  146.800   1.0120  146.800   1.0100 0.2901000E-01 1.430000 
1 1 1   27   14    2 f  165.900   0.7857  166.000   1.1110  165.900   1.1110 0.9679000E-01 1.571000 
1 1 1   27   14    3 o   56.080   0.5808   55.690   0.8247   56.480   0.8179 -0.7803000 1.162000 
1 1 1   27   14    4 o  118.800   0.6133  118.300   0.8624  119.300   0.8723 -1.050000 1.227000 
1 1 1   27   14    5 o   87.100   0.5409   87.780   0.7651   86.430   0.7647 1.348000 1.082000 
1 1 1   27   14    6 o   16.740   1.6000   16.040   2.4290   17.440   2.0840 -1.403000 3.201000 
1 1 1   27   14    7 o  134.700   0.6633  134.300   0.9369  135.000   0.9392 -0.7110000 1.327000 
1 1 1   27   14    8 o   22.740   1.1470   21.290   1.7170   24.180   1.5210 -2.888000 2.294000 
1 1 1   27   14    9 o   52.580   0.5588   51.820   0.7919   53.350   0.7886 -1.529000 1.118000 
1 1 1   27   14   10 o   48.900   0.5889   49.430   0.8384   48.370   0.8272 1.060000 1.178000 
1 1 1   27   14   11 o   87.990   0.5278   87.150   0.7479   88.820   0.7449 -1.674000 1.056000 
1 1 1   27   14   12 o   80.090   0.5170   79.810   0.7262   80.360   0.7360 -0.5478000 1.034000 
1 1 1   27   14   13 o   46.310   0.6028   46.710   0.8397   45.900   0.8651 0.8108000 1.206000 
1 1 1   27   14   14 o   36.030   0.7269   36.930   1.0270   35.130   1.0290 1.801000 1.454000 
1 1 1   27   14   15 o  150.800   0.7200  150.700   1.0190  151.000   1.0170 -0.2552000 1.440000 
1 1 1   27   14   16 o   45.990   0.6060   45.810   0.8690   46.170   0.8448 -0.3640000 1.212000 
1 1 1   27   14   17 o   43.630   0.5942   44.300   0.8342   42.950   0.8465 1.351000 1.188000 
1 1 1   27   14   18 o   18.520   1.3430   17.180   2.1390   19.860   1.6240 -2.681000 2.686000 
1 1 1   27   14   19 o   40.920   0.6752   39.540   1.0550   42.300   0.8430 -2.759000 1.350000 
1 1 1   27   14   20 o   19.390   1.3260   20.590   1.7760   18.190   1.9710 2.395000 2.653000 
1 1 1   27   14   21 o   28.750   0.8266   28.960   1.1630   28.530   1.1750 0.4266000 1.653000 
1 1 1   27   14   22 o   18.120   1.3100   19.170   1.8120   17.080   1.8930 2.090000 2.620000 
1 1 1   27   14   23 o   68.350   0.4997   68.280   0.7169   68.410   0.6963 -0.1282000 0.9994000 
1 1 1   27   14   24 o   42.070   0.6195   41.380   0.9067   42.760   0.8445 -1.381000 1.239000 
1 1 1   27   14   25 o   35.210   0.7311   34.760   1.0960   35.660   0.9677 -0.9043000 1.462000 
1 1 1   27   14   26 o   15.600   1.7410   16.690   2.2640   14.500   2.6450 2.197000 3.482000 
1 1 1   27   14   27 o   17.270   1.4660   16.780   2.2990   17.750   1.8210 -0.9707000 2.933000 
1 1 1   27   14   28 o   38.510   0.6844   39.890   1.0100   37.130   0.9241 2.761000 1.369000 
1 1 1   27   14   29 o   67.120   0.5123   67.780   0.7432   66.460   0.7052 1.320000 1.025000 
1 1 1   27   14   30 o   14.030   2.1600   13.520   3.6260   14.550   2.3480 -1.037000 4.320000 
1 1 1   27   14   31 o   36.530   0.7936   35.380   1.2610   37.690   0.9633 -2.305000 1.587000 
1 1 1   27   14   32 o   16.580   1.5870   16.160   2.4020   17.000   2.0740 -0.8388000 3.173000 
1 1 1   27   14   33 o   68.810   0.5349   69.080   0.7674   68.540   0.7454 0.5370000 1.070000 
1 1 1   27   14   34 o   19.230   1.3520   17.760   2.0950   20.710   1.7080 -2.956000 2.704000 
1 1 1   27   14   35 o   37.870   0.7529   37.330   1.1320   38.410   0.9936 -1.085000 1.506000 
1 1 1   27   14   36 f   30.020   0.8896   30.310   1.2760   29.720   1.2400 0.5870000 1.779000 
1 1 1   27   14   37 o   43.100   0.6957   43.870   0.9919   42.320   0.9758 1.544000 1.391000 
1 1 1   27   14   38 o   32.070   0.8621   32.140   1.2590   32.000   1.1780 0.1406000 1.724000 
1 1 1   27   14   39 o   31.600   0.8894   32.410   1.3000   30.780   1.2140 1.625000 1.779000 
1 1 1   27   14   40 o   15.350   1.9080   16.180   2.8600   14.520   2.5270 1.663000 3.816000 
1 1 1   27   14   41 o   21.500   1.3360   21.020   2.0850   21.980   1.6710 -0.9663000 2.672000 
1 1 1   27   14   42 o   41.440   0.7553   42.040   1.1800   40.850   0.9431 1.186000 1.511000 
1 1 1   27   14   43 o   17.460   1.4540   20.000   1.7250   14.920   2.3400 5.082000 2.908000 
1 1 1   27   14   44 o   13.450   1.8480   10.570   3.0090   16.320   2.1450 -5.750000 3.695000 
1 1 1   27   14   45 o   24.170   1.0180   23.830   1.4770   24.510   1.4000 -0.6792000 2.035000 
1 1 1   27   14   46 o   19.830   1.3840   17.550   2.2230   22.110   1.6480 -4.554000 2.768000 
1 1 1   27   14   47 o   32.250   0.7353   32.230   1.0530   32.260   1.0260 -0.2802000E-01 1.471000 
1 1 1   27   14   48 o   13.640   1.7460   11.340   2.8450   15.930   2.0260 -4.586000 3.493000 
1 1 1   27   14   49 o   5.2770   1.7500   5.2720   2.5080   5.2810   2.4400 -0.9415000E-02 3.499000 
1 1 1   27   14   50 o   13.480   1.7550   15.270   2.2260   11.690   2.7130 3.586000 3.509000 
1 1 1   27   14   51 o   9.1800   2.0750   10.210   2.8460   8.1500   3.0200 2.061000 4.150000 
1 1 1   27   14   52 o   16.540   1.4400   18.120   1.6830   14.970   2.3380 3.145000 2.881000 
1 1 1   27   14   53 o   6.4970   1.9390   7.1690   2.9040   5.8250   2.5700 1.344000 3.878000 
1 1 1   27   14   54 o   17.130   1.2370   17.730   1.8460   16.520   1.6490 1.207000 2.475000 
1 1 1   27   14   55 o   15.810   1.4250   16.940   1.9020   14.670   2.1220 2.266000 2.850000 
1 1 1   27   15    0 o   67.190   0.7535   67.190   0.7535   67.190   0.7535 0.000000 0.000000 
1 1 1   27   15    1 o   91.590   0.5569   91.650   0.7909   91.530   0.7841 0.1151000 1.114000 
1 1 1   27   15    2 o  128.900   0.6479  129.100   0.9164  128.600   0.9162 0.5578000 1.296000 
1 1 1   27   15    3 o   73.210   0.5324   72.630   0.7588   73.790   0.7471 -1.160000 1.065000 
1 1 1   27   15    4 o  132.400   0.6583  131.900   0.9248  132.900   0.9371 -1.032000 1.317000 
1 1 1   27   15    5 o   85.420   0.5390   85.510   0.7655   85.330   0.7589 0.1740000 1.078000 
1 1 1   27   15    6 o   44.370   0.6465   44.050   0.9514   44.700   0.8757 -0.6453000 1.293000 
1 1 1   27   15    7 o   48.440   0.6156   48.550   0.8693   48.320   0.8719 0.2310000 1.231000 
1 1 1   27   15    8 o   30.680   0.8479   31.640   1.1670   29.720   1.2310 1.914000 1.696000 
1 1 1   27   15    9 o  105.800   0.5687  105.600   0.8027  106.000   0.8057 -0.4003000 1.137000 
1 1 1   27   15   10 o   87.650   0.5367   88.400   0.7629   86.910   0.7551 1.496000 1.073000 
1 1 1   27   15   11 f   27.210   0.9678   28.830   1.3380   25.590   1.3990 3.244000 1.936000 
1 1 1   27   15   12 o   72.100   0.5175   71.370   0.7314   72.830   0.7324 -1.458000 1.035000 
1 1 1   27   15   13 o  115.900   0.5946  115.300   0.8360  116.500   0.8458 -1.223000 1.189000 
1 1 1   27   15   14 o   55.990   0.6021   55.410   0.9285   56.560   0.7667 -1.144000 1.204000 
1 1 1   27   15   15 o   83.080   0.5165   83.330   0.7383   82.840   0.7224 0.4872000 1.033000 
1 1 1   27   15   16 o   12.690   1.9680   13.090   2.7730   12.300   2.7920 0.7895000 3.935000 
1 1 1   27   15   17 o   22.960   1.0330   24.160   1.3970   21.760   1.5230 2.405000 2.066000 
1 1 1   27   15   18 o   9.3730   2.0730   7.3850   2.9890   11.360   2.8720 -3.977000 4.145000 
1 1 1   27   15   19 o   52.150   0.5555   51.960   0.8144   52.330   0.7557 -0.3725000 1.111000 
1 1 1   27   15   20 o   22.760   1.0730   23.080   1.5550   22.450   1.4780 0.6290000 2.146000 
1 1 1   27   15   21 o   21.550   1.1120   22.680   1.5170   20.410   1.6270 2.269000 2.224000 
1 1 1   27   15   22 o   15.800   1.5640   14.070   2.5120   17.530   1.8650 -3.459000 3.129000 
1 1 1   27   15   23 o  105.900   0.5629  106.500   0.8025  105.400   0.7896 1.065000 1.126000 
1 1 1   27   15   24 f   18.840   1.2820   18.840   1.9000   18.840   1.7200 -0.5392000E-02 2.563000 
1 1 1   27   15   25 o   9.2470   2.1370   8.0380   3.0880   10.460   2.9540 -2.419000 4.274000 
1 1 1   27   15   26 o   27.870   0.9606   28.360   1.4780   27.380   1.2280 0.9837000 1.921000 
1 1 1   27   15   27 o   60.110   0.5217   60.020   0.7562   60.210   0.7190 -0.1894000 1.043000 
1 1 1   27   15   28 o   8.8220   2.2950   9.6200   3.3330   8.0250   3.1550 1.595000 4.589000 
1 1 1   27   15   29 o   37.430   0.6882   36.190   1.0180   38.670   0.9259 -2.478000 1.376000 
1 1 1   27   15   30 o   40.500   0.7210   40.430   1.1090   40.580   0.9212 -0.1570000 1.442000 
1 1 1   27   15   31 o   63.530   0.5347   63.150   0.7673   63.910   0.7450 -0.7594000 1.069000 
1 1 1   27   15   32 o   31.470   0.8533   32.450   1.2140   30.490   1.1990 1.955000 1.707000 
1 1 1   27   15   33 o   9.5360   2.2300   8.4860   3.2620   10.590   3.0430 -2.099000 4.461000 
1 1 1   27   15   34 o   24.710   1.0790   24.300   1.6130   25.130   1.4350 -0.8325000 2.159000 
1 1 1   27   15   35 o   45.600   0.6632   45.730   0.9693   45.480   0.9054 0.2521000 1.326000 
1 1 1   27   15   36 o   29.040   0.9339   29.240   1.3540   28.830   1.2870 0.4105000 1.868000 
1 1 1   27   15   37 o   61.030   0.5680   60.250   0.8283   61.800   0.7773 -1.547000 1.136000 
1 1 1   27   15   38 o   9.5900   2.2610   7.9490   3.3350   11.230   3.0540 -3.282000 4.523000 
1 1 1   27   15   39 o   14.610   2.0450   12.510   3.3980   16.720   2.2760 -4.203000 4.090000 
1 1 1   27   15   40 o   21.570   1.3820   20.910   2.2120   22.240   1.6570 -1.330000 2.763000 
1 1 1   27   15   41 o   26.540   0.9740   25.420   1.4080   27.660   1.3470 -2.239000 1.948000 
1 1 1   27   15   42 o   17.060   1.5030   17.100   2.1150   17.020   2.1350 0.8354000E-01 3.005000 
1 1 1   27   15   43 o   26.350   0.9546   26.180   1.3660   26.520   1.3340 -0.3455000 1.909000 
1 1 1   27   15   44 o   9.6960   2.1060   7.7710   3.0310   11.620   2.9250 -3.850000 4.212000 
1 1 1   27   15   45 o   24.030   1.0610   20.860   1.7050   27.210   1.2630 -6.348000 2.122000 
1 1 1   27   15   46 o   24.210   1.0310   24.890   1.5120   23.540   1.4020 1.343000 2.062000 
1 1 1   27   15   47 o   21.260   1.1210   21.140   1.5900   21.380   1.5800 -0.2359000 2.241000 
1 1 1   27   15   48 o   31.450   1.0740   28.310   1.5920   34.580   1.4410 -6.266000 2.147000 
1 1 1   27   15   49 o   14.350   1.6930   10.450   2.9260   18.250   1.7060 -7.803000 3.387000 
1 1 1   27   15   50 o   29.640   0.7807   29.710   1.1800   29.570   1.0220 0.1416000 1.561000 
1 1 1   27   15   51 o   9.1930   2.0000   6.3830   2.7810   12.000   2.8750 -5.619000 4.000000 
1 1 1   27   15   52 o   25.580   0.8722   24.240   1.3000   26.920   1.1630 -2.688000 1.744000 
1 1 1   27   15   53 f   14.900   1.7070   14.150   2.6920   15.650   2.1010 -1.496000 3.415000 
1 1 1   27   15   54 o   22.330   0.9984   23.300   1.3740   21.350   1.4490 1.951000 1.997000 
1 1 1   27   15   55 o   18.360   1.2300   17.500   1.9050   19.210   1.5580 -1.715000 2.461000 
1 1 1   27   16    0 o   92.060   0.7718   92.060   0.7718   92.060   0.7718 0.000000 0.000000 
1 1 1   27   16    1 o   26.300   1.1000   26.280   1.5490   26.310   1.5610 -0.2794000E-01 2.199000 
1 1 1   27   16    2 o   92.060   0.5496   92.490   0.7814   91.640   0.7731 0.8493000 1.099000 
1 1 1   27   16    3 o  119.100   0.6171  119.400   0.8792  118.900   0.8662 0.5414000 1.234000 
1 1 1   27   16    4 o   83.160   0.5332   82.600   0.7612   83.720   0.7469 -1.122000 1.066000 
1 1 1   27   16    5 o   54.470   0.6381   54.470   0.9681   54.470   0.8315 -0.1434000E-02 1.276000 
1 1 1   27   16    6 o   26.610   1.0170   24.530   1.5520   28.680   1.3150 -4.150000 2.034000 
1 1 1   27   16    7 o   82.980   0.5336   81.870   0.7532   84.090   0.7561 -2.222000 1.067000 
1 1 1   27   16    8 o   14.680   1.8240   13.680   2.7930   15.670   2.3460 -1.987000 3.648000 
1 1 1   27   16    9 o   64.200   0.5404   63.970   0.7643   64.420   0.7642 -0.4469000 1.081000 
1 1 1   27   16   10 o   95.350   0.6006   94.530   0.7785   96.180   0.9148 -1.649000 1.201000 
1 1 1   27   16   11 o   72.590   0.5231   71.650   0.7392   73.520   0.7405 -1.871000 1.046000 
1 1 1   27   16   12 o   26.390   0.9762   26.900   1.3360   25.880   1.4240 1.018000 1.952000 
1 1 1   27   16   13 o   37.560   0.7712   38.300   1.1770   36.820   0.9973 1.482000 1.542000 
1 1 1   27   16   14 o   77.150   0.5070   77.650   0.7175   76.640   0.7167 1.007000 1.014000 
1 1 1   27   16   15 o   87.770   0.5281   87.360   0.7514   88.170   0.7424 -0.8072000 1.056000 
1 1 1   27   16   16 o   55.900   0.5270   55.790   0.7539   56.010   0.7365 -0.2240000 1.054000 
1 1 1   27   16   17 o   52.070   0.5752   51.630   0.8402   52.500   0.7859 -0.8710000 1.150000 
1 1 1   27   16   18 o   11.180   1.6560   5.5440   2.6270   16.820   2.0160 -11.28000 3.311000 
1 1 1   27   16   19 o   11.670   1.8920   7.9100   3.0630   15.430   2.2210 -7.518000 3.784000 
1 1 1   27   16   20 f   20.840   1.1600   22.120   1.5640   19.560   1.7140 2.569000 2.320000 
1 1 1   27   16   21 o   53.330   0.5274   52.670   0.7420   53.990   0.7496 -1.317000 1.055000 
1 1 1   27   16   22 o   32.250   0.7764   32.920   1.0970   31.580   1.0990 1.338000 1.553000 
1 1 1   27   16   23 o   40.320   0.6163   40.400   0.8897   40.230   0.8530 0.1682000 1.233000 
1 1 1   27   16   24 o   33.340   0.7476   32.920   1.0940   33.770   1.0190 -0.8493000 1.495000 
1 1 1   27   16   25 o   30.410   0.8164   29.830   1.1860   31.000   1.1220 -1.168000 1.633000 
1 1 1   27   16   26 o   46.840   0.5902   46.440   0.8584   47.250   0.8103 -0.8184000 1.180000 
1 1 1   27   16   27 o   8.2770   2.1720   8.3270   3.1190   8.2280   3.0220 0.9931000E-01 4.343000 
1 1 1   27   16   28 o   21.550   1.2810   21.750   1.9850   21.350   1.6210 0.4059000 2.562000 
1 1 1   27   16   29 o   60.550   0.5885   61.020   0.9032   60.080   0.7546 0.9368000 1.177000 
1 1 1   27   16   30 o   51.960   0.6411   51.450   0.9922   52.470   0.8120 -1.016000 1.282000 
1 1 1   27   16   31 o   41.830   0.6632   42.720   0.9724   40.950   0.9021 1.772000 1.326000 
1 1 1   27   16   32 o   12.070   2.0960   13.630   2.8530   10.520   3.0710 3.113000 4.192000 
1 1 1   27   16   33 o   7.6450   2.1560   6.9860   2.9810   8.3040   3.1150 -1.318000 4.312000 
1 1 1   27   16   34 o   31.000   0.9924   30.180   1.4780   31.820   1.3250 -1.638000 1.985000 
1 1 1   27   16   35 o   63.340   0.5555   63.500   0.8160   63.180   0.7538 0.3148000 1.111000 
1 1 1   27   16   36 f   38.600   0.7932   38.400   1.2110   38.800   1.0250 -0.3982000 1.586000 
1 1 1   27   16   37 o   27.740   1.2580   28.040   2.1040   27.450   1.3800 0.5945000 2.516000 
1 1 1   27   16   38 o   17.870   1.7230   22.080   1.9980   13.650   2.8080 8.430000 3.446000 
1 1 1   27   16   39 o   15.830   1.7700   19.100   1.9340   12.560   2.9650 6.534000 3.540000 
1 1 1   27   16   40 o   20.120   1.2940   21.250   1.7040   18.980   1.9470 2.271000 2.587000 
1 1 1   27   16   41 o   13.250   1.9600   15.470   2.3170   11.030   3.1610 4.444000 3.920000 
1 1 1   27   16   42 o   7.8590   2.0620   5.6850   2.6230   10.030   3.1830 -4.348000 4.124000 
1 1 1   27   16   43 o   17.290   1.4490   17.530   1.9950   17.040   2.1020 0.4936000 2.898000 
1 1 1   27   16   44 o   16.930   1.4420   18.300   1.8260   15.560   2.2320 2.739000 2.883000 
1 1 1   27   16   45 o   12.280   2.1490   12.380   3.0690   12.190   3.0090 0.1931000 4.298000 
1 1 1   27   16   46 o   35.810   0.6956   35.620   0.9830   35.990   0.9844 -0.3702000 1.391000 
1 1 1   27   16   47 o   18.960   1.4160   14.710   2.3370   23.210   1.6000 -8.496000 2.832000 
1 1 1   27   16   48 o   9.0450   1.9760   7.2790   2.9540   10.810   2.6270 -3.534000 3.953000 
1 1 1   27   16   49 o   12.590   1.7780   11.700   2.8180   13.470   2.1700 -1.774000 3.556000 
1 1 1   27   16   50 o   29.730   0.7891   28.980   1.2170   30.470   1.0050 -1.492000 1.578000 
1 1 1   27   16   51 f   6.4940   1.9220   8.1440   3.0510   4.8430   2.3390 3.300000 3.844000 
1 1 1   27   16   52 o   20.650   1.1340   20.150   1.5870   21.160   1.6190 -1.009000 2.267000 
1 1 1   27   16   53 o   8.7870   2.0470   7.2610   2.8950   10.310   2.8960 -3.052000 4.095000 
1 1 1   27   16   54 o   13.130   1.7510   11.940   2.7020   14.320   2.2270 -2.379000 3.501000 
1 1 1   27   16   55 f   18.730   1.1930   19.550   1.6470   17.920   1.7260 1.631000 2.385000 
1 1 1   27   17    0 o   31.480   1.3430   31.480   1.3430   31.480   1.3430 0.000000 0.000000 
1 1 1   27   17    1 o   43.150   0.6607   43.730   0.9383   42.570   0.9305 1.161000 1.321000 
1 1 1   27   17    2 o   35.600   0.7984   35.660   1.1710   35.550   1.0860 0.1076000 1.597000 
1 1 1   27   17    3 o   71.920   0.5818   72.070   0.7592   71.770   0.8817 0.3001000 1.164000 
1 1 1   27   17    4 o   9.8640   2.2750   9.3630   3.2180   10.360   3.2180 -1.001000 4.550000 
1 1 1   27   17    5 o   29.020   0.9247   29.780   1.3000   28.260   1.3150 1.517000 1.849000 
1 1 1   27   17    6 o   36.400   0.7524   37.290   1.0530   35.500   1.0750 1.785000 1.505000 
1 1 1   27   17    7 o   96.210   0.5516   95.990   0.7844   96.440   0.7756 -0.4436000 1.103000 
1 1 1   27   17    8 o   35.960   0.7674   36.200   1.0750   35.720   1.0950 0.4843000 1.535000 
1 1 1   27   17    9 o   52.730   0.5796   52.360   0.8349   53.100   0.8042 -0.7354000 1.159000 
1 1 1   27   17   10 o   94.010   0.5374   93.760   0.7579   94.270   0.7622 -0.5099000 1.075000 
1 1 1   27   17   11 o   57.460   0.5359   57.150   0.7751   57.770   0.7403 -0.6229000 1.072000 
1 1 1   27   17   12 o   41.380   0.6517   41.930   0.9175   40.830   0.9259 1.093000 1.303000 
1 1 1   27   17   13 o   86.360   0.5256   86.280   0.7434   86.430   0.7432 -0.1475000 1.051000 
1 1 1   27   17   14 o   85.670   0.5267   85.160   0.7572   86.180   0.7324 -1.018000 1.053000 
1 1 1   27   17   15 o   49.000   0.5771   49.270   0.8246   48.730   0.8076 0.5458000 1.154000 
1 1 1   27   17   16 o   45.850   0.6124   46.220   0.9002   45.480   0.8305 0.7402000 1.225000 
1 1 1   27   17   17 o   59.170   0.5690   59.460   0.7534   58.870   0.8528 0.5934000 1.138000 
1 1 1   27   17   18 o   43.770   0.6740   43.180   1.0670   44.350   0.8234 -1.165000 1.348000 
1 1 1   27   17   19 o   19.780   1.2010   19.830   1.7360   19.730   1.6590 0.9346000E-01 2.401000 
1 1 1   27   17   20 o   34.000   0.7312   34.880   1.0270   33.110   1.0410 1.777000 1.462000 
1 1 1   27   17   21 o   59.520   0.5205   58.790   0.7422   60.250   0.7300 -1.454000 1.041000 
1 1 1   27   17   22 o   24.660   0.9547   25.690   1.2790   23.630   1.4180 2.051000 1.909000 
1 1 1   27   17   23 o   45.790   0.5875   45.900   0.8366   45.690   0.8252 0.2037000 1.175000 
1 1 1   27   17   24 o   28.280   0.9871   27.180   1.5610   29.380   1.2090 -2.202000 1.974000 
1 1 1   27   17   25 o   6.7750   1.9000   4.5980   2.2540   8.9520   3.0610 -4.354000 3.801000 
1 1 1   27   17   26 o   79.000   0.5118   79.090   0.7298   78.900   0.7178 0.1959000 1.024000 
1 1 1   27   17   27 o   35.090   0.7473   34.350   1.0950   35.820   1.0170 -1.468000 1.495000 
1 1 1   27   17   28 f   53.070   0.6109   53.610   0.8181   52.530   0.9076 1.080000 1.222000 
1 1 1   27   17   29 o   59.220   0.6042   59.200   0.9324   59.240   0.7685 -0.3331000E-01 1.208000 
1 1 1   27   17   30 o   21.060   1.2840   18.930   2.0410   23.180   1.5570 -4.251000 2.567000 
1 1 1   27   17   31 o   50.220   0.6048   50.480   0.8802   49.970   0.8296 0.5123000 1.210000 
1 1 1   27   17   32 o   19.360   1.3730   19.070   2.0580   19.660   1.8190 -0.5938000 2.747000 
1 1 1   27   17   33 o   37.520   0.7477   37.140   1.0900   37.900   1.0240 -0.7630000 1.495000 
1 1 1   27   17   34 o   23.950   1.2200   24.810   1.8280   23.090   1.6170 1.713000 2.440000 
1 1 1   27   17   35 o   43.340   0.7250   42.910   1.1210   43.760   0.9198 -0.8531000 1.450000 
1 1 1   27   17   36 o   45.030   0.7174   44.340   1.1190   45.720   0.8979 -1.371000 1.435000 
1 1 1   27   17   37 o   31.890   0.9073   32.510   1.3530   31.260   1.2100 1.253000 1.815000 
1 1 1   27   17   38 o   27.770   1.0460   25.790   1.4760   29.750   1.4830 -3.965000 2.092000 
1 1 1   27   17   39 o   12.430   2.0780   14.230   2.6420   10.620   3.2070 3.603000 4.155000 
1 1 1   27   17   40 o   43.510   0.6556   43.220   0.9377   43.800   0.9165 -0.5774000 1.311000 
1 1 1   27   17   41 o   11.010   2.2050   10.720   3.1420   11.300   3.0950 -0.5810000 4.411000 
1 1 1   27   17   42 f   8.5880   2.1990   7.5720   2.9920   9.6050   3.2250 -2.033000 4.399000 
1 1 1   27   17   43 o   23.640   1.0830   25.210   1.3900   22.070   1.6620 3.135000 2.166000 
1 1 1   27   17   44 o   15.410   1.6470   15.280   2.2810   15.530   2.3760 -0.2520000 3.294000 
1 1 1   27   17   45 o   32.130   0.8522   30.070   1.1870   34.180   1.2230 -4.114000 1.704000 
1 1 1   27   17   46 o   18.910   1.2050   18.260   1.8270   19.560   1.5700 -1.306000 2.409000 
1 1 1   27   17   47 o   9.7090   1.9100   13.080   2.6690   6.3360   2.7320 6.746000 3.819000 
1 1 1   27   17   48 o   5.4050   1.7540   6.3290   2.7710   4.4800   2.1510 1.849000 3.508000 
1 1 1   27   17   49 o   8.1530   2.0690   9.6340   3.0440   6.6720   2.8040 2.962000 4.139000 
1 1 1   27   17   50 o   8.9590   1.7240   13.330   2.6410   4.5860   2.2180 8.748000 3.449000 
1 1 1   27   17   51 o   7.6910   2.1430   8.0210   3.1080   7.3610   2.9520 0.6602000 4.286000 
1 1 1   27   17   52 o   7.2410   1.9690   8.9500   3.0180   5.5320   2.5300 3.418000 3.939000 
1 1 1   27   17   53 o   6.4930   1.9390   6.6380   2.7760   6.3480   2.7090 0.2897000 3.879000 
1 1 1   27   17   54 o   8.9520   2.0220   7.2840   2.9040   10.620   2.8130 -3.337000 4.044000 
1 1 1   27   18    0 o   23.660   1.5800   23.660   1.5800   23.660   1.5800 0.000000 0.000000 
1 1 1   27   18    1 o  139.800   0.6913  140.700   0.9820  139.000   0.9732 1.651000 1.383000 
1 1 1   27   18    2 o   50.370   0.6206   50.880   0.8804   49.870   0.8748 1.010000 1.241000 
1 1 1   27   18    3 o   87.450   0.5442   87.470   0.7797   87.440   0.7594 0.2692000E-01 1.088000 
1 1 1   27   18    4 o   95.550   0.5527   95.330   0.7828   95.780   0.7805 -0.4488000 1.105000 
1 1 1   27   18    5 o   66.360   0.5448   67.080   0.7630   65.640   0.7778 1.434000 1.090000 
1 1 1   27   18    6 o   85.700   0.5436   85.970   0.7747   85.440   0.7627 0.5283000 1.087000 
1 1 1   27   18    7 o   87.890   0.5401   87.710   0.7683   88.070   0.7593 -0.3611000 1.080000 
1 1 1   27   18    8 o   11.830   2.0340   8.3850   3.1990   15.270   2.5120 -6.882000 4.067000 
1 1 1   27   18    9 o   35.110   0.8021   35.050   1.1300   35.180   1.1390 -0.1345000 1.604000 
1 1 1   27   18   10 o   24.900   1.0800   25.060   1.5160   24.740   1.5390 0.3152000 2.161000 
1 1 1   27   18   11 o   78.110   0.5282   78.210   0.7518   78.010   0.7421 0.2063000 1.056000 
1 1 1   27   18   12 o   63.640   0.5410   64.190   0.7836   63.080   0.7461 1.110000 1.082000 
1 1 1   27   18   13 o  135.200   0.6646  135.600   0.9448  134.700   0.9348 0.8173000 1.329000 
1 1 1   27   18   14 o  104.400   0.5627  104.100   0.7979  104.600   0.7936 -0.5249000 1.125000 
1 1 1   27   18   15 o   49.800   0.7060   51.600   0.8559   48.010   1.1230 3.590000 1.412000 
1 1 1   27   18   16 o   41.520   0.7367   40.940   1.0250   42.100   1.0590 -1.153000 1.473000 
1 1 1   27   18   17 o   26.330   1.0150   24.790   1.4620   27.870   1.4080 -3.082000 2.030000 
1 1 1   27   18   18 o   47.130   0.5860   47.600   0.8326   46.660   0.8249 0.9424000 1.172000 
1 1 1   27   18   19 o   6.9300   1.9060   4.8470   2.3430   9.0140   3.0080 -4.167000 3.813000 
1 1 1   27   18   20 o   18.720   1.2670   18.130   1.8970   19.310   1.6790 -1.186000 2.534000 
1 1 1   27   18   21 o   22.060   1.0940   20.890   1.6280   23.230   1.4630 -2.344000 2.188000 
1 1 1   27   18   22 o   16.920   1.4820   19.170   1.9160   14.670   2.2630 4.495000 2.965000 
1 1 1   27   18   23 o   38.770   0.7152   39.200   0.9620   38.330   1.0590 0.8716000 1.430000 
1 1 1   27   18   24 o   23.740   1.2830   19.310   2.2310   28.170   1.2680 -8.860000 2.566000 
1 1 1   27   18   25 o   24.740   1.0240   25.340   1.4730   24.140   1.4220 1.196000 2.047000 
1 1 1   27   18   26 o   14.250   1.8220   12.040   2.9890   16.470   2.0830 -4.433000 3.643000 
1 1 1   27   18   27 o   49.990   0.6692   50.900   0.9749   49.090   0.9170 1.808000 1.338000 
1 1 1   27   18   28 o   82.320   0.5276   82.430   0.7561   82.200   0.7359 0.2302000 1.055000 
1 1 1   27   18   29 o   21.610   1.2350   19.290   1.9660   23.940   1.4960 -4.650000 2.470000 
1 1 1   27   18   30 o   27.380   0.9717   27.610   1.4030   27.160   1.3440 0.4475000 1.943000 
1 1 1   27   18   31 o   63.500   0.5398   64.040   0.7733   62.970   0.7533 1.069000 1.080000 
1 1 1   27   18   32 o   25.370   1.1360   26.370   1.6980   24.370   1.5080 1.997000 2.271000 
1 1 1   27   18   33 o   52.460   0.7164   52.490   1.1740   52.430   0.8208 0.6415000E-01 1.433000 
1 1 1   27   18   34 o   43.090   0.7070   42.660   1.0770   43.520   0.9164 -0.8555000 1.414000 
1 1 1   27   18   35 o   49.740   0.6153   50.560   0.8429   48.930   0.8965 1.632000 1.231000 
1 1 1   27   18   36 f   34.160   0.8570   34.770   1.1310   33.540   1.2880 1.232000 1.714000 
1 1 1   27   18   37 o   21.420   1.2810   21.960   1.7180   20.870   1.9010 1.086000 2.562000 
1 1 1   27   18   38 o   28.510   0.9385   28.870   1.3220   28.150   1.3330 0.7148000 1.877000 
1 1 1   27   18   39 f   10.380   2.1320   13.080   2.9400   7.6840   3.0870 5.393000 4.263000 
1 1 1   27   18   40 o   40.800   0.6896   41.120   0.9518   40.480   0.9981 0.6402000 1.379000 
1 1 1   27   18   41 o   5.5610   1.8260   5.8900   2.6830   5.2310   2.4790 0.6586000 3.653000 
1 1 1   27   18   42 o   29.280   0.8967   29.590   1.2420   28.970   1.2940 0.6243000 1.793000 
1 1 1   27   18   43 o   29.130   0.8463   29.210   1.2340   29.050   1.1580 0.1648000 1.693000 
1 1 1   27   18   44 o   45.010   0.6359   45.760   0.8802   44.250   0.9181 1.515000 1.272000 
1 1 1   27   18   45 o   22.480   1.0680   20.790   1.7060   24.170   1.2860 -3.383000 2.137000 
1 1 1   27   18   46 o   12.920   1.9080   11.220   2.9800   14.620   2.3840 -3.394000 3.816000 
1 1 1   27   18   47 o   12.230   1.8730   8.3770   3.0720   16.080   2.1430 -7.703000 3.745000 
1 1 1   27   18   48 o   5.2840   1.7550   4.9820   2.3820   5.5860   2.5790 -0.6036000 3.511000 
1 1 1   27   18   49 o   11.560   1.9650   14.180   2.4210   8.9420   3.0950 5.237000 3.929000 
1 1 1   27   18   50 o   11.660   2.3090   9.8780   3.1240   13.440   3.4020 -3.564000 4.619000 
1 1 1   27   18   51 o   8.3920   2.1580   9.3130   3.1810   7.4710   2.9180 1.842000 4.317000 
1 1 1   27   18   52 o   8.9840   2.1330   8.0900   3.0250   9.8790   3.0080 -1.789000 4.266000 
1 1 1   27   18   53 f   5.3200   1.7440   5.1430   2.4130   5.4970   2.5190 -0.3537000 3.488000 
1 1 1   27   18   54 o   22.590   1.0350   23.180   1.4320   22.010   1.4960 1.177000 2.070000 
1 1 1   27   19    0 o   28.860   1.3160   28.860   1.3160   28.860   1.3160 0.000000 0.000000 
1 1 1   27   19    1 o   62.730   0.5604   62.420   0.7868   63.050   0.7982 -0.6290000 1.121000 
1 1 1   27   19    2 o   90.820   0.5504   91.130   0.7887   90.510   0.7679 0.6222000 1.101000 
1 1 1   27   19    3 o   37.390   0.7509   37.170   1.0720   37.600   1.0520 -0.4309000 1.502000 
1 1 1   27   19    4 o   87.120   0.5394   86.480   0.7586   87.760   0.7671 -1.287000 1.079000 
1 1 1   27   19    5 f  105.000   0.5739  105.000   0.8144  105.100   0.8088 -0.5083000E-01 1.148000 
1 1 1   27   19    6 o   66.170   0.5383   65.910   0.7533   66.430   0.7691 -0.5203000 1.077000 
1 1 1   27   19    7 o   59.420   0.5471   59.140   0.7836   59.690   0.7638 -0.5446000 1.094000 
1 1 1   27   19    8 o   23.060   1.1530   23.630   1.6300   22.480   1.6300 1.151000 2.305000 
1 1 1   27   19    9 o   24.900   1.0530   24.610   1.5520   25.200   1.4240 -0.5921000 2.107000 
1 1 1   27   19   10 o   31.890   0.8290   33.380   1.1650   30.400   1.1790 2.989000 1.658000 
1 1 1   27   19   11 o   67.650   0.5247   67.560   0.7453   67.740   0.7388 -0.1772000 1.049000 
1 1 1   27   19   12 o   48.720   0.6144   47.330   0.8773   50.120   0.8605 -2.785000 1.229000 
1 1 1   27   19   13 o   74.350   0.5337   73.720   0.7634   74.990   0.7460 -1.270000 1.067000 
1 1 1   27   19   14 o   57.140   0.5528   57.380   0.7946   56.910   0.7687 0.4715000 1.106000 
1 1 1   27   19   15 o   37.010   0.7224   37.840   1.0340   36.180   1.0090 1.658000 1.445000 
1 1 1   27   19   16 o   19.280   1.3070   19.160   1.9180   19.410   1.7760 -0.2511000 2.614000 
1 1 1   27   19   17 o   7.6460   2.0190   9.6790   3.1180   5.6120   2.5670 4.067000 4.039000 
1 1 1   27   19   18 o   49.100   0.5716   49.710   0.8181   48.490   0.7985 1.213000 1.143000 
1 1 1   27   19   19 o   56.420   0.5408   57.280   0.7887   55.550   0.7401 1.724000 1.082000 
1 1 1   27   19   20 o   91.850   0.5307   91.540   0.7515   92.170   0.7496 -0.6290000 1.061000 
1 1 1   27   19   21 o   63.560   0.5238   64.050   0.7506   63.060   0.7307 0.9910000 1.048000 
1 1 1   27   19   22 o   13.370   1.9110   14.370   2.6130   12.370   2.7880 2.006000 3.821000 
1 1 1   27   19   23 o   37.850   0.6977   37.870   1.0040   37.840   0.9690 0.3391000E-01 1.395000 
1 1 1   27   19   24 o   28.090   0.8960   27.950   1.3000   28.230   1.2330 -0.2780000 1.792000 
1 1 1   27   19   25 o   50.740   0.5695   51.130   0.8014   50.350   0.8095 0.7761000 1.139000 
1 1 1   27   19   26 o   10.620   2.5560   9.9880   3.7050   11.250   3.5210 -1.258000 5.111000 
1 1 1   27   19   27 o   37.310   0.8177   38.140   1.1630   36.470   1.1490 1.668000 1.635000 
1 1 1   27   19   28 o   44.580   0.6838   43.870   0.9188   45.300   1.0130 -1.429000 1.368000 
1 1 1   27   19   29 o   24.300   1.1470   24.810   1.7000   23.790   1.5390 1.024000 2.293000 
1 1 1   27   19   30 o   11.030   2.3340   11.250   3.4000   10.800   3.2000 0.4484000 4.669000 
1 1 1   27   19   31 o   34.940   0.8446   36.290   1.2410   33.580   1.1460 2.708000 1.689000 
1 1 1   27   19   32 o   17.610   1.6600   17.180   2.3430   18.030   2.3540 -0.8493000 3.321000 
1 1 1   27   19   33 o   45.620   0.6417   44.470   0.8974   46.770   0.9176 -2.301000 1.283000 
1 1 1   27   19   34 o   46.040   0.6323   45.730   0.8824   46.350   0.9060 -0.6200000 1.265000 
1 1 1   27   19   35 o   24.240   1.2230   22.330   1.8620   26.150   1.5850 -3.822000 2.446000 
1 1 1   27   19   36 o   11.080   2.2840   11.470   3.1850   10.700   3.2740 0.7686000 4.567000 
1 1 1   27   19   37 o   19.320   1.3910   20.340   1.8380   18.300   2.0890 2.040000 2.783000 
1 1 1   27   19   38 o   26.380   1.0170   26.700   1.4110   26.070   1.4640 0.6279000 2.033000 
1 1 1   27   19   39 o   12.310   2.0880   11.600   3.0880   13.020   2.8100 -1.418000 4.176000 
1 1 1   27   19   40 o   25.690   1.1000   25.890   1.5510   25.490   1.5620 0.3954000 2.201000 
1 1 1   27   19   41 o   35.910   0.6933   36.650   1.0240   35.180   0.9350 1.471000 1.387000 
1 1 1   27   19   42 o   34.650   0.7874   33.430   1.2680   35.870   0.9344 -2.439000 1.575000 
1 1 1   27   19   43 o   48.040   0.5817   47.820   0.8716   48.260   0.7706 -0.4407000 1.163000 
1 1 1   27   19   44 o   26.980   0.9261   26.770   1.3980   27.190   1.2150 -0.4213000 1.852000 
1 1 1   27   19   45 o   33.350   0.7755   32.460   1.1390   34.230   1.0530 -1.771000 1.551000 
1 1 1   27   19   46 o   16.980   1.5690   20.670   1.7000   13.300   2.6380 7.368000 3.139000 
1 1 1   27   19   47 o   12.800   1.9820   14.560   2.6090   11.030   2.9860 3.529000 3.965000 
1 1 1   27   19   48 o   8.3280   2.1760   7.4020   3.0260   9.2540   3.1290 -1.852000 4.352000 
1 1 1   27   19   49 o   12.090   2.1830   10.370   3.1190   13.800   3.0560 -3.436000 4.367000 
1 1 1   27   19   50 o   9.0970   2.2650   8.9300   3.1260   9.2640   3.2780 -0.3336000 4.530000 
1 1 1   27   19   51 o   8.3050   2.1550   8.3470   3.0670   8.2620   3.0280 0.8508000E-01 4.310000 
1 1 1   27   19   52 o   11.310   2.0290   11.080   2.9080   11.530   2.8320 -0.4550000 4.059000 
1 1 1   27   19   53 o   12.260   1.8850   14.310   2.3410   10.200   2.9540 4.114000 3.770000 
1 1 1   27   20    0 o   53.940   0.8303   53.940   0.8303   53.940   0.8303 0.000000 0.000000 
1 1 1   27   20    1 o   78.410   0.5385   77.680   0.7585   79.130   0.7645 -1.447000 1.077000 
1 1 1   27   20    2 o   48.620   0.6465   47.690   0.9312   49.540   0.8972 -1.850000 1.293000 
1 1 1   27   20    3 o   95.710   0.5536   96.370   0.7902   95.060   0.7756 1.305000 1.107000 
1 1 1   27   20    4 o   36.610   0.7839   35.460   1.1240   37.750   1.0930 -2.293000 1.568000 
1 1 1   27   20    5 o   32.540   0.8600   32.340   1.1960   32.740   1.2360 -0.3940000 1.720000 
1 1 1   27   20    6 o   11.810   2.0460   8.7830   3.1730   14.830   2.5840 -6.048000 4.092000 
1 1 1   27   20    7 o   47.990   0.6158   47.490   0.8703   48.490   0.8714 -1.009000 1.232000 
1 1 1   27   20    8 o   11.020   2.2070   10.160   3.2520   11.870   2.9840 -1.713000 4.414000 
1 1 1   27   20    9 o   45.860   0.6397   45.050   0.9399   46.670   0.8681 -1.620000 1.279000 
1 1 1   27   20   10 f   99.310   0.5576   99.280   0.7920   99.340   0.7852 -0.5993000E-01 1.115000 
1 1 1   27   20   11 o  147.700   0.7146  147.200   1.0050  148.100   1.0160 -0.9618000 1.429000 
1 1 1   27   20   12 o   47.350   0.6837   47.860   1.0110   46.840   0.9210 1.022000 1.367000 
1 1 1   27   20   13 o   20.840   1.4680   22.860   1.8900   18.820   2.2470 4.042000 2.936000 
1 1 1   27   20   14 o   48.300   0.5901   47.650   0.8371   48.940   0.8319 -1.284000 1.180000 
1 1 1   27   20   15 o   51.050   0.5814   51.130   0.8489   50.970   0.7945 0.1648000 1.163000 
1 1 1   27   20   16 o   41.140   0.6625   40.790   0.9698   41.490   0.9029 -0.6924000 1.325000 
1 1 1   27   20   17 o   53.320   0.5604   53.950   0.7867   52.700   0.7982 1.243000 1.121000 
1 1 1   27   20   18 o   20.720   1.2080   19.490   1.8230   21.940   1.5860 -2.446000 2.416000 
1 1 1   27   20   19 o   28.820   0.8869   29.770   1.2550   27.860   1.2540 1.907000 1.774000 
1 1 1   27   20   20 o   65.280   0.5205   65.790   0.7564   64.780   0.7154 1.017000 1.041000 
1 1 1   27   20   21 o   51.200   0.5656   52.060   0.7930   50.330   0.8067 1.736000 1.131000 
1 1 1   27   20   22 o   50.930   0.5733   51.020   0.8383   50.830   0.7823 0.1858000 1.147000 
1 1 1   27   20   23 o   28.210   0.9054   28.370   1.2970   28.060   1.2630 0.3079000 1.811000 
1 1 1   27   20   24 o   39.790   0.6750   39.440   0.9845   40.140   0.9236 -0.6996000 1.350000 
1 1 1   27   20   25 o   70.970   0.5545   70.170   0.7313   71.770   0.8338 -1.608000 1.109000 
1 1 1   27   20   26 o   11.850   2.1540   9.7730   3.1350   13.930   2.9550 -4.154000 4.308000 
1 1 1   27   20   27 o   43.120   0.8362   40.250   1.4190   45.980   0.8856 -5.735000 1.672000 
1 1 1   27   20   28 o   38.850   0.7543   40.410   1.1080   37.280   1.0240 3.131000 1.509000 
1 1 1   27   20   29 o   62.220   0.5887   61.930   0.8868   62.520   0.7745 -0.5896000 1.177000 
1 1 1   27   20   30 o   28.540   0.9338   28.620   1.2990   28.460   1.3420 0.1639000 1.868000 
1 1 1   27   20   31 o   38.310   0.7182   37.290   1.0250   39.330   1.0070 -2.045000 1.436000 
1 1 1   27   20   32 o   13.000   2.0160   14.110   2.6160   11.890   3.0680 2.224000 4.032000 
1 1 1   27   20   33 o   42.680   0.6889   42.920   0.9616   42.440   0.9868 0.4849000 1.378000 
1 1 1   27   20   34 o   8.7710   2.3330   9.6230   3.2380   7.9190   3.3600 1.704000 4.666000 
1 1 1   27   20   35 o   41.480   0.6969   42.440   0.9495   40.510   1.0200 1.930000 1.394000 
1 1 1   27   20   36 o   41.650   0.6848   40.270   0.9886   43.040   0.9479 -2.770000 1.370000 
1 1 1   27   20   37 o   13.630   1.9780   12.360   2.9340   14.900   2.6530 -2.541000 3.956000 
1 1 1   27   20   38 o   7.3380   2.0880   8.3280   3.1540   6.3490   2.7370 1.979000 4.176000 
1 1 1   27   20   39 f   20.760   1.3930   19.500   2.2300   22.020   1.6690 -2.520000 2.786000 
1 1 1   27   20   40 o   26.620   0.9692   26.080   1.4640   27.170   1.2710 -1.089000 1.938000 
1 1 1   27   20   41 o   38.950   0.6556   39.170   0.9625   38.740   0.8903 0.4323000 1.311000 
1 1 1   27   20   42 o   16.230   1.6220   18.020   2.0100   14.440   2.5460 3.583000 3.244000 
1 1 1   27   20   43 o   32.020   0.8201   32.890   1.1520   31.150   1.1680 1.737000 1.640000 
1 1 1   27   20   44 o   26.570   0.9719   26.060   1.4160   27.080   1.3320 -1.017000 1.944000 
1 1 1   27   20   45 o   28.570   0.8732   28.820   1.2160   28.330   1.2540 0.4813000 1.746000 
1 1 1   27   20   46 o   6.9910   1.9850   5.1340   2.4950   8.8470   3.0890 -3.713000 3.970000 
1 1 1   27   20   47 o   17.940   1.3810   17.420   2.0480   18.470   1.8530 -1.053000 2.762000 
1 1 1   27   20   48 o   12.680   2.0080   9.8000   3.3520   15.560   2.2100 -5.765000 4.015000 
1 1 1   27   20   49 o   7.5590   2.1400   6.1130   2.8260   9.0060   3.2140 -2.893000 4.280000 
1 1 1   27   20   50 o   5.3550   1.7660   4.8690   2.3500   5.8420   2.6380 -0.9736000 3.533000 
1 1 1   27   20   51 o   9.6110   2.1770   9.1120   3.1170   10.110   3.0410 -0.9981000 4.355000 
1 1 1   27   20   52 o   21.760   1.0990   21.060   1.6030   22.450   1.5060 -1.386000 2.199000 
1 1 1   27   20   53 o   6.5870   1.9870   6.4540   2.7970   6.7200   2.8230 -0.2660000 3.974000 
1 1 1   27   21    0 o   62.650   0.7815   62.650   0.7815   62.650   0.7815 0.000000 0.000000 
1 1 1   27   21    1 o   62.730   0.5610   62.730   0.7949   62.730   0.7918 -0.1114000E-02 1.122000 
1 1 1   27   21    2 f   10.330   2.2670   9.2220   3.2430   11.450   3.1700 -2.224000 4.535000 
1 1 1   27   21    3 o  109.600   0.5900  110.300   0.8452  108.900   0.8235 1.436000 1.180000 
1 1 1   27   21    4 o   26.930   1.0190   27.580   1.3930   26.290   1.4890 1.296000 2.039000 
1 1 1   27   21    5 o   82.230   0.5398   82.040   0.7568   82.430   0.7700 -0.3924000 1.080000 
1 1 1   27   21    6 o   7.6310   2.1820   7.6960   3.0770   7.5650   3.0940 0.1314000 4.363000 
1 1 1   27   21    7 o   61.120   0.6006   59.700   0.7997   62.530   0.8964 -2.833000 1.201000 
1 1 1   27   21    8 o   18.600   1.5060   20.490   1.8810   16.720   2.3530 3.764000 3.013000 
1 1 1   27   21    9 o   61.590   0.5610   61.520   0.8045   61.670   0.7823 -0.1430000 1.122000 
1 1 1   27   21   10 o   70.320   0.6078   68.710   0.8585   71.930   0.8607 -3.223000 1.216000 
1 1 1   27   21   11 o  111.100   0.7573  110.500   0.9514  111.600   1.1780 -1.148000 1.515000 
1 1 1   27   21   12 o   35.740   0.7857   35.670   1.1280   35.820   1.0940 -0.1501000 1.571000 
1 1 1   27   21   13 o   66.400   0.5364   66.960   0.7643   65.840   0.7528 1.113000 1.073000 
1 1 1   27   21   14 o   78.690   0.5165   78.330   0.7314   79.040   0.7294 -0.7068000 1.033000 
1 1 1   27   21   15 o   93.640   0.5424   94.070   0.7743   93.200   0.7598 0.8629000 1.085000 
1 1 1   27   21   16 f   83.770   0.5240   84.580   0.7523   82.970   0.7296 1.617000 1.048000 
1 1 1   27   21   17 o   90.240   0.5300   90.880   0.7605   89.590   0.7383 1.289000 1.060000 
1 1 1   27   21   18 o   46.790   0.6022   47.340   0.8560   46.240   0.8473 1.093000 1.204000 
1 1 1   27   21   19 o   58.140   0.5421   57.720   0.7712   58.560   0.7620 -0.8460000 1.084000 
1 1 1   27   21   20 o   86.670   0.5301   87.040   0.7625   86.300   0.7365 0.7400000 1.060000 
1 1 1   27   21   21 o   48.820   0.6449   49.740   0.8263   47.900   0.9905 1.841000 1.290000 
1 1 1   27   21   22 o   28.050   0.9381   27.590   1.3620   28.500   1.2910 -0.9078000 1.876000 
1 1 1   27   21   23 o   61.540   0.5469   61.630   0.7809   61.460   0.7659 0.1698000 1.094000 
1 1 1   27   21   24 o   25.250   1.3650   32.430   1.6430   18.070   2.1810 14.37000 2.731000 
1 1 1   27   21   25 o   48.030   0.8335   45.140   1.2580   50.910   1.0930 -5.767000 1.667000 
1 1 1   27   21   26 o   20.000   1.3730   21.040   1.9450   18.950   1.9400 2.090000 2.747000 
1 1 1   27   21   27 o   16.530   1.5390   16.200   2.1730   16.850   2.1810 -0.6479000 3.079000 
1 1 1   27   21   28 o   32.000   0.8262   31.730   1.1690   32.280   1.1680 -0.5553000 1.652000 
1 1 1   27   21   29 o   30.440   0.8744   30.150   1.2310   30.730   1.2420 -0.5875000 1.749000 
1 1 1   27   21   30 o   8.1560   2.2060   7.4610   3.0370   8.8510   3.2010 -1.390000 4.413000 
1 1 1   27   21   31 o   49.290   0.6159   49.290   0.8606   49.300   0.8812 -0.3658000E-02 1.232000 
1 1 1   27   21   32 o   23.080   1.1830   21.130   1.7640   25.030   1.5760 -3.897000 2.365000 
1 1 1   27   21   33 o   49.020   0.6428   48.350   0.9107   49.690   0.9073 -1.342000 1.286000 
1 1 1   27   21   34 o   35.570   0.8203   33.870   1.2220   37.270   1.0940 -3.396000 1.641000 
1 1 1   27   21   35 o   34.550   0.7519   35.730   1.0890   33.380   1.0370 2.346000 1.504000 
1 1 1   27   21   36 o   41.720   0.6493   42.310   0.9464   41.120   0.8891 1.195000 1.299000 
1 1 1   27   21   37 o   27.660   0.9293   26.970   1.4110   28.340   1.2100 -1.368000 1.859000 
1 1 1   27   21   38 o   22.830   1.1760   22.460   1.8610   23.200   1.4380 -0.7315000 2.352000 
1 1 1   27   21   39 o   19.530   1.3450   17.040   2.1310   22.010   1.6440 -4.974000 2.691000 
1 1 1   27   21   40 o   13.970   1.8610   14.680   2.5000   13.260   2.7570 1.417000 3.722000 
1 1 1   27   21   41 o   22.150   1.1220   21.260   1.6630   23.030   1.5070 -1.769000 2.244000 
1 1 1   27   21   42 o   15.770   1.6250   16.100   2.2630   15.430   2.3320 0.6656000 3.249000 
1 1 1   27   21   43 o   26.440   0.9938   27.120   1.3620   25.760   1.4470 1.355000 1.988000 
1 1 1   27   21   44 o   34.460   0.7621   33.310   1.1220   35.620   1.0320 -2.310000 1.524000 
1 1 1   27   21   45 o   37.240   0.6915   37.180   1.0050   37.290   0.9496 -0.1126000 1.383000 
1 1 1   27   21   46 o   19.250   1.2860   19.520   1.8020   18.970   1.8370 0.5483000 2.573000 
1 1 1   27   21   47 f   15.010   1.7140   13.220   2.7250   16.790   2.0790 -3.577000 3.428000 
1 1 1   27   21   48 o   25.670   1.0540   26.680   1.4320   24.660   1.5460 2.021000 2.107000 
1 1 1   27   21   49 o   7.9930   2.0980   9.7110   3.1340   6.2750   2.7910 3.436000 4.197000 
1 1 1   27   21   50 o   9.1850   2.1300   7.2690   3.0170   11.100   3.0070 -3.830000 4.260000 
1 1 1   27   21   51 o   6.9020   2.0430   7.1730   2.9360   6.6320   2.8410 0.5417000 4.085000 
1 1 1   27   21   52 o   10.670   2.0280   8.6390   3.0320   12.700   2.6950 -4.062000 4.056000 
1 1 1   27   22    0 o   37.630   1.0840   37.630   1.0840   37.630   1.0840 0.000000 0.000000 
1 1 1   27   22    1 o   14.050   1.9840   12.010   3.0910   16.090   2.4860 -4.080000 3.967000 
1 1 1   27   22    2 o   39.580   0.7305   39.980   1.0120   39.170   1.0540 0.8052000 1.461000 
1 1 1   27   22    3 o   68.530   0.5563   68.560   0.7997   68.490   0.7737 0.7017000E-01 1.113000 
1 1 1   27   22    4 o   47.140   0.6708   47.050   0.9631   47.240   0.9340 -0.1933000 1.342000 
1 1 1   27   22    5 o   25.960   1.1020   26.180   1.4770   25.750   1.6370 0.4298000 2.205000 
1 1 1   27   22    6 o   13.240   2.1320   14.080   2.8730   12.410   3.1510 1.668000 4.264000 
1 1 1   27   22    7 o   35.510   1.0390   36.750   1.3190   34.270   1.6050 2.485000 2.077000 
1 1 1   27   22    8 o   61.390   0.6986   61.330   0.8785   61.460   1.0860 -0.1331000 1.397000 
1 1 1   27   22    9 o   96.920   0.6890   98.680   1.1270   95.150   0.7927 3.535000 1.378000 
1 1 1   27   22   10 o   32.590   0.8577   32.760   1.2090   32.430   1.2170 0.3268000 1.715000 
1 1 1   27   22   11 o   49.590   0.6148   50.380   0.8745   48.790   0.8644 1.592000 1.230000 
1 1 1   27   22   12 o   18.680   1.4690   17.230   2.3290   20.140   1.7910 -2.904000 2.938000 
1 1 1   27   22   13 o   29.130   0.9048   29.950   1.2920   28.300   1.2670 1.654000 1.810000 
1 1 1   27   22   14 o   78.210   0.5305   77.950   0.7511   78.470   0.7493 -0.5250000 1.061000 
1 1 1   27   22   15 o  107.200   0.5767  107.200   0.8136  107.100   0.8176 0.6218000E-01 1.153000 
1 1 1   27   22   16 o   92.040   0.5418   91.790   0.7728   92.290   0.7594 -0.5031000 1.084000 
1 1 1   27   22   17 o   39.320   0.7044   38.750   1.0290   39.880   0.9624 -1.126000 1.409000 
1 1 1   27   22   18 o   7.2720   2.0920   7.0920   2.9650   7.4510   2.9520 -0.3593000 4.184000 
1 1 1   27   22   19 o   21.980   1.1620   21.480   1.6400   22.480   1.6470 -0.9970000 2.324000 
1 1 1   27   22   20 o   62.450   0.5378   62.750   0.7740   62.150   0.7470 0.6030000 1.076000 
1 1 1   27   22   21 o   40.150   0.7300   39.940   1.1300   40.370   0.9249 -0.4321000 1.460000 
1 1 1   27   22   22 o   47.760   0.7003   47.240   1.0180   48.290   0.9615 -1.051000 1.401000 
1 1 1   27   22   23 o   30.190   1.1620   23.050   1.7720   37.340   1.5050 -14.29000 2.325000 
1 1 1   27   22   24 o   26.070   1.1550   24.410   1.7140   27.730   1.5480 -3.317000 2.309000 
1 1 1   27   22   25 o   28.040   0.9157   28.550   1.2920   27.540   1.2980 1.012000 1.831000 
1 1 1   27   22   26 o   8.7360   2.2160   7.8120   3.0880   9.6600   3.1790 -1.848000 4.432000 
1 1 1   27   22   27 o   28.780   0.9104   29.220   1.2410   28.340   1.3320 0.8738000 1.821000 
1 1 1   27   22   28 o   42.110   0.6772   42.490   0.9247   41.740   0.9895 0.7510000 1.354000 
1 1 1   27   22   29 o   36.370   0.7615   36.990   1.0420   35.750   1.1100 1.246000 1.523000 
1 1 1   27   22   30 o   8.4210   2.3040   9.1530   3.3810   7.6880   3.1310 1.465000 4.608000 
1 1 1   27   22   31 o   33.760   0.8303   33.660   1.1950   33.860   1.1530 -0.2016000 1.661000 
1 1 1   27   22   32 o   11.740   1.9970   8.1210   3.1620   15.350   2.4420 -7.231000 3.995000 
1 1 1   27   22   33 o   46.320   0.6207   46.020   0.9470   46.620   0.8027 -0.6006000 1.241000 
1 1 1   27   22   34 o   10.730   2.2070   10.700   3.2430   10.750   2.9950 -0.4799000E-01 4.414000 
1 1 1   27   22   35 o   42.340   0.6751   42.260   1.0080   42.420   0.8986 -0.1587000 1.350000 
1 1 1   27   22   36 o   15.600   1.8080   17.710   2.1760   13.490   2.8890 4.222000 3.617000 
1 1 1   27   22   37 o   23.600   1.1190   23.990   1.5600   23.220   1.6050 0.7746000 2.238000 
1 1 1   27   22   38 o   34.570   0.9599   34.040   1.5880   35.090   1.0790 -1.048000 1.920000 
1 1 1   27   22   39 o   14.070   1.8730   11.640   3.0360   16.500   2.1940 -4.859000 3.746000 
1 1 1   27   22   40 o   21.120   1.2360   20.690   1.7370   21.560   1.7580 -0.8722000 2.471000 
1 1 1   27   22   41 o   6.6250   2.0100   7.1830   2.9660   6.0680   2.7140 1.115000 4.021000 
1 1 1   27   22   42 o   29.340   0.8747   29.160   1.2460   29.530   1.2280 -0.3658000 1.749000 
1 1 1   27   22   43 o   17.390   1.4360   17.940   1.9340   16.830   2.1230 1.114000 2.872000 
1 1 1   27   22   44 o   9.0090   2.2180   8.4710   3.2180   9.5470   3.0550 -1.075000 4.437000 
1 1 1   27   22   45 o   21.550   1.1300   21.960   1.5890   21.140   1.6090 0.8187000 2.261000 
1 1 1   27   22   46 o   20.100   1.2320   19.940   1.7710   20.260   1.7130 -0.3186000 2.464000 
1 1 1   27   22   47 o   9.2050   2.2060   7.9250   3.0670   10.490   3.1720 -2.560000 4.412000 
1 1 1   27   22   48 o   20.230   1.4710   19.420   1.9960   21.040   2.1630 -1.618000 2.943000 
1 1 1   27   22   49 o   8.6200   2.3020   10.290   3.5040   6.9530   2.9870 3.335000 4.604000 
1 1 1   27   22   50 o   9.7390   2.1310   7.6370   3.0610   11.840   2.9650 -4.204000 4.262000 
1 1 1   27   22   51 o   8.6110   2.1520   9.8560   3.1370   7.3660   2.9480 2.490000 4.305000 
1 1 1   27   22   52 o   8.7230   2.1570   8.0680   3.0580   9.3790   3.0430 -1.311000 4.314000 
1 1 1   27   23    0 o   82.980   0.8880   82.980   0.8880   82.980   0.8880 0.000000 0.000000 
1 1 1   27   23    1 o   71.550   0.7088   70.380   1.1130   72.710   0.8779 -2.327000 1.418000 
1 1 1   27   23    2 o  115.000   0.7805  115.100   1.2120  114.800   0.9842 0.2625000 1.561000 
1 1 1   27   23    3 o   98.260   0.6105   98.480   0.8008   98.040   0.9218 0.4375000 1.221000 
1 1 1   27   23    4 o   90.440   0.5574   90.810   0.7888   90.070   0.7876 0.7401000 1.115000 
1 1 1   27   23    5 o   4.9410   1.6980   4.5780   2.2510   5.3030   2.5420 -0.7257000 3.395000 
1 1 1   27   23    6 o   30.050   0.9129   30.610   1.2520   29.480   1.3290 1.133000 1.826000 
1 1 1   27   23    7 o   39.840   0.7009   41.350   0.9727   38.330   1.0090 3.011000 1.402000 
1 1 1   27   23    8 f   41.080   0.6720   40.900   0.9766   41.260   0.9234 -0.3552000 1.344000 
1 1 1   27   23    9 o   47.840   0.6326   48.550   0.8834   47.140   0.9056 1.410000 1.265000 
1 1 1   27   23   10 o   37.160   0.7504   37.080   1.0650   37.240   1.0570 -0.1578000 1.501000 
1 1 1   27   23   11 o   78.210   0.5277   77.970   0.7440   78.440   0.7485 -0.4712000 1.055000 
1 1 1   27   23   12 o   52.950   0.5836   52.860   0.8082   53.040   0.8422 -0.1764000 1.167000 
1 1 1   27   23   13 o   55.780   0.5686   55.800   0.8192   55.750   0.7888 0.5165000E-01 1.137000 
1 1 1   27   23   14 o   43.790   0.6354   43.090   0.9298   44.490   0.8661 -1.405000 1.271000 
1 1 1   27   23   15 o   58.880   0.5433   58.570   0.7754   59.180   0.7612 -0.6132000 1.087000 
1 1 1   27   23   16 o   80.980   0.5198   80.780   0.7265   81.190   0.7437 -0.4065000 1.040000 
1 1 1   27   23   17 o   56.870   0.6749   56.950   1.0920   56.780   0.7940 0.1714000 1.350000 
1 1 1   27   23   18 o   17.660   1.7470   12.590   3.0010   22.740   1.7880 -10.15000 3.493000 
1 1 1   27   23   19 o   71.970   0.5133   71.980   0.7188   71.950   0.7328 0.2667000E-01 1.027000 
1 1 1   27   23   20 o   67.020   0.5196   67.410   0.7280   66.620   0.7416 0.7878000 1.039000 
1 1 1   27   23   21 o   23.230   1.1090   22.970   1.5940   23.480   1.5440 -0.5145000 2.219000 
1 1 1   27   23   22 o   29.250   1.0440   28.020   1.5590   30.480   1.3900 -2.455000 2.089000 
1 1 1   27   23   23 o   81.880   0.5283   81.880   0.7441   81.880   0.7501 0.6973000E-02 1.057000 
1 1 1   27   23   24 o   12.400   2.0110   9.1240   3.1870   15.670   2.4520 -6.550000 4.021000 
1 1 1   27   23   25 o   48.320   0.6125   48.480   0.8415   48.160   0.8902 0.3278000 1.225000 
1 1 1   27   23   26 o   35.790   0.7689   35.820   1.0870   35.760   1.0880 0.6230000E-01 1.538000 
1 1 1   27   23   27 o   58.130   0.5663   58.200   0.8023   58.070   0.7996 0.1316000 1.133000 
1 1 1   27   23   28 o   23.480   1.0650   22.120   1.6860   24.840   1.3020 -2.715000 2.130000 
1 1 1   27   23   29 o   17.680   1.5010   19.770   1.9610   15.580   2.2730 4.185000 3.002000 
1 1 1   27   23   30 o   27.670   0.9440   27.190   1.4490   28.150   1.2110 -0.9670000 1.888000 
1 1 1   27   23   31 o   50.530   0.6229   51.180   0.8888   49.870   0.8731 1.305000 1.246000 
1 1 1   27   23   32 o   10.170   2.1450   12.770   3.0250   7.5690   3.0410 5.200000 4.289000 
1 1 1   27   23   33 o   14.090   1.9850   15.950   2.5180   12.220   3.0690 3.726000 3.970000 
1 1 1   27   23   34 o   26.330   1.0580   25.360   1.5800   27.310   1.4070 -1.958000 2.115000 
1 1 1   27   23   35 o   26.840   1.0320   28.090   1.4480   25.590   1.4700 2.503000 2.064000 
1 1 1   27   23   36 o   13.630   1.9750   16.710   2.3360   10.560   3.1860 6.153000 3.951000 
1 1 1   27   23   37 f   18.920   1.4390   19.940   1.8740   17.900   2.1840 2.035000 2.878000 
1 1 1   27   23   38 o   15.520   1.7120   17.680   2.0460   13.370   2.7450 4.312000 3.424000 
1 1 1   27   23   39 o   16.260   1.5510   16.570   2.1950   15.950   2.1910 0.6242000 3.101000 
1 1 1   27   23   40 o   8.8420   2.0710   11.380   3.0620   6.3020   2.7910 5.082000 4.143000 
1 1 1   27   23   41 o   26.900   1.0250   28.300   1.5150   25.510   1.3800 2.792000 2.049000 
1 1 1   27   23   42 o   22.260   1.1400   23.160   1.5910   21.370   1.6340 1.790000 2.281000 
1 1 1   27   23   43 o   6.6890   2.0000   5.5360   2.5650   7.8410   3.0680 -2.305000 3.999000 
1 1 1   27   23   44 o   8.2680   2.2930   7.6740   3.2210   8.8610   3.2630 -1.187000 4.585000 
1 1 1   27   23   45 o   17.480   1.5450   14.780   2.5690   20.170   1.7170 -5.388000 3.090000 
1 1 1   27   23   46 f   12.040   2.0240   14.060   2.5190   10.030   3.1690 4.029000 4.048000 
1 1 1   27   23   47 o   17.660   1.5370   16.160   2.3040   19.160   2.0340 -3.007000 3.073000 
1 1 1   27   23   48 o   11.120   2.3760   10.180   3.2200   12.050   3.4930 -1.865000 4.751000 
1 1 1   27   23   49 o   9.1670   2.2680   7.5200   3.0940   10.810   3.3170 -3.294000 4.536000 
1 1 1   27   23   50 o   19.520   1.2980   19.180   1.8580   19.870   1.8140 -0.6914000 2.597000 
1 1 1   27   23   51 o   7.3940   2.0700   6.1600   2.7390   8.6280   3.1030 -2.468000 4.140000 
1 1 1   27   24    0 o   24.010   1.5950   24.010   1.5950   24.010   1.5950 0.000000 0.000000 
1 1 1   27   24    1 o   56.180   0.5766   55.090   0.8205   57.280   0.8104 -2.181000 1.153000 
1 1 1   27   24    2 o   70.580   0.5366   70.260   0.7503   70.890   0.7674 -0.6332000 1.073000 
1 1 1   27   24    3 o   58.540   0.5820   58.480   0.8244   58.590   0.8217 -0.1133000 1.164000 
1 1 1   27   24    4 o   46.990   0.6248   47.270   0.8761   46.720   0.8909 0.5487000 1.250000 
1 1 1   27   24    5 o   40.510   0.6881   40.520   0.9861   40.510   0.9601 0.1659000E-01 1.376000 
1 1 1   27   24    6 o   41.770   0.6850   41.520   0.9902   42.020   0.9468 -0.4977000 1.370000 
1 1 1   27   24    7 o   45.680   0.6319   45.480   0.9038   45.880   0.8833 -0.3936000 1.264000 
1 1 1   27   24    8 o   53.020   0.5904   53.470   0.8375   52.570   0.8325 0.8970000 1.181000 
1 1 1   27   24    9 o   63.910   0.5384   64.560   0.7718   63.260   0.7509 1.291000 1.077000 
1 1 1   27   24   10 o   33.130   0.8139   33.050   1.2050   33.210   1.0940 -0.1620000 1.628000 
1 1 1   27   24   11 o   63.350   0.5508   62.690   0.8039   64.010   0.7532 -1.318000 1.102000 
1 1 1   27   24   12 o   58.400   0.5938   58.910   0.8752   57.890   0.8027 1.019000 1.188000 
1 1 1   27   24   13 o   32.410   0.8729   32.630   1.2850   32.190   1.1820 0.4383000 1.746000 
1 1 1   27   24   14 o   18.880   1.3710   19.970   1.8910   17.790   1.9840 2.175000 2.741000 
1 1 1   27   24   15 o   28.270   0.9293   27.510   1.3660   29.030   1.2600 -1.518000 1.859000 
1 1 1   27   24   16 o   29.830   0.8430   28.930   1.1900   30.730   1.1940 -1.797000 1.686000 
1 1 1   27   24   17 o   44.100   0.6169   43.330   0.8718   44.880   0.8730 -1.550000 1.234000 
1 1 1   27   24   18 f   46.430   0.6004   46.520   0.8695   46.330   0.8283 0.1855000 1.201000 
1 1 1   27   24   19 o   59.620   0.5375   58.830   0.7600   60.400   0.7602 -1.568000 1.075000 
1 1 1   27   24   20 o   69.100   0.5688   68.870   0.7205   69.320   0.8805 -0.4483000 1.138000 
1 1 1   27   24   21 o   63.950   0.5416   63.850   0.7649   64.050   0.7669 -0.1942000 1.083000 
1 1 1   27   24   22 o   34.740   0.7777   35.120   1.0790   34.370   1.1200 0.7553000 1.555000 
1 1 1   27   24   23 o   92.650   0.5572   92.530   0.8763   92.780   0.6884 -0.2588000 1.114000 
1 1 1   27   24   24 o   34.000   0.7738   33.440   1.1500   34.550   1.0360 -1.115000 1.548000 
1 1 1   27   24   25 o   85.690   0.5083   85.010   0.7583   86.370   0.6771 -1.362000 1.017000 
1 1 1   27   24   26 o   18.020   1.4250   18.470   2.0970   17.570   1.9280 0.8997000 2.849000 
1 1 1   27   24   27 o   50.730   0.6208   51.170   0.8790   50.280   0.8770 0.8884000 1.242000 
1 1 1   27   24   28 o   30.530   0.9111   29.280   1.3390   31.780   1.2360 -2.502000 1.822000 
1 1 1   27   24   29 o   18.310   1.5050   18.840   1.9820   17.780   2.2650 1.061000 3.009000 
1 1 1   27   24   30 o   9.9960   2.0170   5.5900   2.6210   14.400   3.0670 -8.812000 4.034000 
1 1 1   27   24   31 f   66.710   0.5931   66.490   0.7858   66.920   0.8886 -0.4364000 1.186000 
1 1 1   27   24   32 o   13.990   2.0030   12.060   3.1390   15.920   2.4880 -3.863000 4.006000 
1 1 1   27   24   33 o   36.470   0.8223   36.180   1.1780   36.760   1.1480 -0.5829000 1.645000 
1 1 1   27   24   34 o   24.590   1.1610   26.160   1.5510   23.030   1.7270 3.136000 2.321000 
1 1 1   27   24   35 o   30.230   0.9200   30.520   1.2860   29.930   1.3160 0.5915000 1.840000 
1 1 1   27   24   36 o   10.700   2.3110   12.430   3.0810   8.9690   3.4470 3.456000 4.623000 
1 1 1   27   24   37 o   38.240   0.7538   38.810   1.0650   37.660   1.0670 1.143000 1.508000 
1 1 1   27   24   38 o   22.290   1.1850   22.020   1.7120   22.570   1.6390 -0.5576000 2.370000 
1 1 1   27   24   39 o   26.020   0.9892   25.310   1.4480   26.720   1.3480 -1.416000 1.978000 
1 1 1   27   24   40 o   11.430   2.0750   14.110   2.6600   8.7610   3.1850 5.345000 4.150000 
1 1 1   27   24   41 o   21.770   1.2000   21.940   1.6670   21.600   1.7260 0.3392000 2.400000 
1 1 1   27   24   42 o   11.990   1.9680   9.5020   3.1440   14.480   2.3680 -4.977000 3.936000 
1 1 1   27   24   43 o   18.250   1.4510   20.770   1.7690   15.720   2.3000 5.051000 2.901000 
1 1 1   27   24   44 o   10.440   2.1730   10.450   3.0960   10.430   3.0490 0.1873000E-01 4.345000 
1 1 1   27   24   45 f   9.1330   1.9950   12.250   2.9250   6.0180   2.7140 6.229000 3.990000 
1 1 1   27   24   46 o   11.170   2.2940   10.070   3.1400   12.260   3.3470 -2.192000 4.589000 
1 1 1   27   24   47 o   16.040   1.9120   15.960   2.6980   16.130   2.7110 -0.1766000 3.825000 
1 1 1   27   24   48 o   14.650   1.8910   13.630   2.8380   15.670   2.4990 -2.042000 3.781000 
1 1 1   27   24   49 o   11.140   2.1710   10.010   3.1980   12.270   2.9350 -2.259000 4.341000 
1 1 1   27   24   50 o   12.800   1.8680   9.0570   3.1050   16.530   2.0790 -7.476000 3.737000 
1 1 1   27   24   51 o   7.9500   2.0670   6.1040   2.7410   9.7960   3.0940 -3.692000 4.134000 
1 1 1   27   25    0 o   17.990   2.1100   17.990   2.1100   17.990   2.1100 0.000000 0.000000 
1 1 1   27   25    1 o   13.760   1.9670   13.580   2.8160   13.940   2.7470 -0.3632000 3.934000 
1 1 1   27   25    2 o   23.730   1.1490   23.330   1.6170   24.130   1.6330 -0.7979000 2.299000 
1 1 1   27   25    3 o   22.130   1.2260   21.960   1.7670   22.290   1.6990 -0.3372000 2.452000 
1 1 1   27   25    4 o   29.640   0.9189   30.270   1.3090   29.000   1.2900 1.264000 1.838000 
1 1 1   27   25    5 o   72.300   0.5362   72.540   0.7736   72.070   0.7427 0.4781000 1.072000 
1 1 1   27   25    6 o   43.750   0.7215   43.520   1.0940   43.970   0.9413 -0.4489000 1.443000 
1 1 1   27   25    7 o   19.400   1.4510   19.200   2.1400   19.600   1.9620 -0.3965000 2.903000 
1 1 1   27   25    8 o   60.720   0.5502   61.200   0.7533   60.230   0.8022 0.9653000 1.100000 
1 1 1   27   25    9 f   29.630   0.8935   29.710   1.2020   29.560   1.3230 0.1501000 1.787000 
1 1 1   27   25   10 o   19.700   1.3200   19.740   1.7790   19.650   1.9500 0.9462000E-01 2.639000 
1 1 1   27   25   11 o   23.980   1.0380   23.630   1.4860   24.330   1.4510 -0.6929000 2.077000 
1 1 1   27   25   12 o   57.020   0.5414   57.030   0.7571   57.010   0.7742 0.2074000E-01 1.083000 
1 1 1   27   25   13 f   32.030   0.9593   30.340   1.3870   33.730   1.3260 -3.395000 1.919000 
1 1 1   27   25   14 o   26.080   1.0130   26.560   1.3920   25.600   1.4710 0.9567000 2.025000 
1 1 1   27   25   15 o   44.170   0.6250   43.370   0.8888   44.970   0.8790 -1.595000 1.250000 
1 1 1   27   25   16 o   18.240   1.3560   15.590   2.3100   20.900   1.4210 -5.315000 2.713000 
1 1 1   27   25   17 o   17.340   1.4530   15.380   2.2610   19.300   1.8250 -3.919000 2.905000 
1 1 1   27   25   18 f   15.640   1.5410   14.830   2.3930   16.450   1.9420 -1.624000 3.081000 
1 1 1   27   25   19 o   47.400   0.5780   46.160   0.8749   48.630   0.7556 -2.470000 1.156000 
1 1 1   27   25   20 f   26.750   0.9462   26.450   1.4240   27.060   1.2470 -0.6078000 1.892000 
1 1 1   27   25   21 o   12.960   2.0630   13.270   2.8660   12.640   2.9690 0.6335000 4.126000 
1 1 1   27   25   22 o   20.950   1.2300   20.920   1.7500   20.980   1.7270 -0.6056000E-01 2.459000 
1 1 1   27   25   23 o   49.580   0.6136   49.400   0.8589   49.760   0.8764 -0.3588000 1.227000 
1 1 1   27   25   24 o  105.100   0.5794  105.200   0.8206  105.000   0.8183 0.1332000 1.159000 
1 1 1   27   25   25 o   33.830   0.8146   34.310   1.1530   33.340   1.1510 0.9751000 1.629000 
1 1 1   27   25   26 o   63.520   0.5529   63.640   0.7826   63.390   0.7811 0.2532000 1.106000 
1 1 1   27   25   27 o   80.390   0.5384   80.930   0.7568   79.850   0.7659 1.078000 1.077000 
1 1 1   27   25   28 o   69.030   0.5409   69.130   0.7631   68.940   0.7669 0.1917000 1.082000 
1 1 1   27   25   29 o   15.000   1.8560   15.550   2.4950   14.440   2.7490 1.114000 3.713000 
1 1 1   27   25   30 o   7.2450   2.1900   7.0750   3.1240   7.4140   3.0690 -0.3389000 4.379000 
1 1 1   27   25   31 o   28.270   0.9735   26.600   1.4860   29.950   1.2580 -3.351000 1.947000 
1 1 1   27   25   32 o   23.810   1.1870   25.780   1.5950   21.840   1.7580 3.942000 2.374000 
1 1 1   27   25   33 o   26.280   1.0870   27.320   1.4950   25.240   1.5790 2.083000 2.174000 
1 1 1   27   25   34 o   12.910   2.1620   13.780   2.9100   12.040   3.1980 1.738000 4.324000 
1 1 1   27   25   35 o   32.150   0.9009   32.480   1.2640   31.810   1.2840 0.6732000 1.802000 
1 1 1   27   25   36 o   10.250   2.1900   12.550   3.0380   7.9450   3.1560 4.602000 4.381000 
1 1 1   27   25   37 o   31.160   0.8836   29.800   1.3010   32.520   1.1960 -2.721000 1.767000 
1 1 1   27   25   38 o   7.2190   2.0950   8.5400   3.1970   5.8990   2.7090 2.641000 4.190000 
1 1 1   27   25   39 o   41.150   0.7411   42.730   1.0910   39.570   1.0030 3.158000 1.482000 
1 1 1   27   25   40 o   22.860   1.1470   23.190   1.6210   22.540   1.6240 0.6531000 2.295000 
1 1 1   27   25   41 o   7.2030   2.0230   5.6390   2.6120   8.7680   3.0890 -3.128000 4.045000 
1 1 1   27   25   42 f   14.550   1.8290   16.940   2.1440   12.160   2.9630 4.774000 3.657000 
1 1 1   27   25   43 o   5.0940   1.7110   4.6660   2.2740   5.5210   2.5580 -0.8550000 3.423000 
1 1 1   27   25   44 o   25.050   1.0520   25.530   1.4680   24.580   1.5080 0.9542000 2.104000 
1 1 1   27   25   45 o   7.0570   2.1160   6.7560   2.9370   7.3570   3.0460 -0.6012000 4.232000 
1 1 1   27   25   46 o   32.540   1.0500   30.630   1.5920   34.450   1.3690 -3.825000 2.100000 
1 1 1   27   25   47 o   11.020   2.2470   11.210   3.3040   10.840   3.0470 0.3691000 4.494000 
1 1 1   27   25   48 o   8.6410   2.1360   10.900   3.1870   6.3780   2.8460 4.527000 4.273000 
1 1 1   27   25   49 o   12.310   2.0730   12.340   2.9280   12.280   2.9350 0.5826000E-01 4.146000 
1 1 1   27   25   50 o   17.460   1.4920   18.760   1.9420   16.150   2.2660 2.608000 2.984000 
1 1 1   27   26    0 o   44.420   0.9041   44.420   0.9041   44.420   0.9041 0.000000 0.000000 
1 1 1   27   26    1 o   27.920   0.9434   27.470   1.3840   28.360   1.2830 -0.8867000 1.887000 
1 1 1   27   26    2 o   50.800   0.6064   51.360   0.8267   50.250   0.8875 1.109000 1.213000 
1 1 1   27   26    3 o   85.890   0.5416   86.250   0.7707   85.530   0.7611 0.7158000 1.083000 
1 1 1   27   26    4 o   36.910   0.7462   36.240   1.0740   37.580   1.0370 -1.333000 1.492000 
1 1 1   27   26    5 o   44.710   0.6617   43.710   0.9579   45.710   0.9132 -1.995000 1.323000 
1 1 1   27   26    6 f   26.600   0.9725   27.310   1.3530   25.890   1.3980 1.413000 1.945000 
1 1 1   27   26    7 f   13.050   1.9920   10.900   3.0880   15.200   2.5170 -4.305000 3.984000 
1 1 1   27   26    8 o   19.070   1.3160   19.970   1.7780   18.170   1.9420 1.800000 2.633000 
1 1 1   27   26    9 o   26.030   1.0050   26.730   1.3750   25.330   1.4670 1.406000 2.010000 
1 1 1   27   26   10 o   14.380   1.9720   12.200   3.0860   16.560   2.4560 -4.367000 3.944000 
1 1 1   27   26   11 o   51.110   0.6453   52.500   0.9757   49.710   0.8446 2.790000 1.291000 
1 1 1   27   26   12 o   7.2810   2.1270   7.0900   2.9520   7.4720   3.0630 -0.3825000 4.254000 
1 1 1   27   26   13 o   57.150   0.5500   56.440   0.7725   57.870   0.7832 -1.433000 1.100000 
1 1 1   27   26   14 o   56.810   0.5601   56.540   0.7840   57.070   0.8001 -0.5331000 1.120000 
1 1 1   27   26   15 o   18.060   1.3540   17.320   1.9970   18.790   1.8300 -1.469000 2.709000 
1 1 1   27   26   16 o   14.390   1.7810   17.050   2.1330   11.720   2.8530 5.335000 3.562000 
1 1 1   27   26   17 o   60.110   0.5729   59.100   0.8677   61.120   0.7483 -2.023000 1.146000 
1 1 1   27   26   18 o   44.780   0.6359   43.810   0.9271   45.750   0.8706 -1.932000 1.272000 
1 1 1   27   26   19 o   23.080   1.2050   21.390   1.8290   24.770   1.5690 -3.377000 2.410000 
1 1 1   27   26   20 o   15.900   1.8240   18.230   2.4180   13.580   2.7310 4.655000 3.648000 
1 1 1   27   26   21 o   24.220   1.0450   25.120   1.3980   23.320   1.5540 1.808000 2.091000 
1 1 1   27   26   22 o   31.420   0.8526   31.790   1.1990   31.050   1.2120 0.7463000 1.705000 
1 1 1   27   26   23 o   53.960   0.6012   53.830   0.8476   54.090   0.8528 -0.2579000 1.202000 
1 1 1   27   26   24 o   41.170   0.7076   41.200   1.0020   41.150   0.9995 0.5092000E-01 1.415000 
1 1 1   27   26   25 o   41.260   0.6965   41.410   0.9616   41.120   1.0080 0.2894000 1.393000 
1 1 1   27   26   26 o   24.330   1.1230   24.830   1.5510   23.830   1.6250 1.005000 2.246000 
1 1 1   27   26   27 o   28.840   0.9522   29.330   1.3200   28.360   1.3720 0.9656000 1.904000 
1 1 1   27   26   28 o   17.430   1.5980   14.760   2.5900   20.100   1.8720 -5.345000 3.196000 
1 1 1   27   26   29 o   26.820   1.1330   26.640   1.7600   27.000   1.4290 -0.3631000 2.267000 
1 1 1   27   26   30 o   29.600   0.9335   29.970   1.3210   29.230   1.3190 0.7428000 1.867000 
1 1 1   27   26   31 o   39.330   0.7308   39.480   1.0370   39.180   1.0300 0.3061000 1.462000 
1 1 1   27   26   32 o   44.440   0.6866   45.310   0.9723   43.560   0.9698 1.753000 1.373000 
1 1 1   27   26   33 o   7.6890   2.2220   7.9650   3.2060   7.4120   3.0770 0.5525000 4.444000 
1 1 1   27   26   34 o   11.690   2.2160   11.380   3.1860   12.010   3.0810 -0.6362000 4.432000 
1 1 1   27   26   35 o   8.6640   2.2710   9.6260   3.2440   7.7030   3.1790 1.922000 4.542000 
1 1 1   27   26   36 o   11.350   2.2120   9.9020   3.2450   12.800   3.0070 -2.895000 4.424000 
1 1 1   27   26   37 o   10.770   2.2500   11.110   3.1080   10.420   3.2550 0.6835000 4.501000 
1 1 1   27   26   38 o   6.4240   1.9850   7.1770   2.9850   5.6700   2.6170 1.507000 3.970000 
1 1 1   27   26   39 o   23.070   1.1530   22.400   1.7310   23.750   1.5230 -1.347000 2.306000 
1 1 1   27   26   40 o   36.920   0.7598   37.400   1.0640   36.440   1.0850 0.9535000 1.520000 
1 1 1   27   26   41 o   13.100   2.0570   9.4860   3.2030   16.710   2.5810 -7.226000 4.113000 
1 1 1   27   26   42 o   17.780   1.4300   18.050   1.9630   17.510   2.0790 0.5423000 2.859000 
1 1 1   27   26   43 o   9.8290   2.1970   11.240   3.0910   8.4170   3.1240 2.825000 4.394000 
1 1 1   27   26   44 o   15.430   1.8250   15.650   2.5060   15.200   2.6540 0.4462000 3.650000 
1 1 1   27   26   45 o   21.040   1.3900   18.510   2.2010   23.570   1.6970 -5.053000 2.780000 
1 1 1   27   26   46 o   21.160   1.2700   21.480   1.7580   20.830   1.8340 0.6423000 2.540000 
1 1 1   27   26   47 o   13.330   1.9630   12.310   2.9040   14.350   2.6430 -2.036000 3.927000 
1 1 1   27   26   48 o   20.960   1.2270   20.760   1.7400   21.160   1.7300 -0.4061000 2.454000 
1 1 1   27   26   49 o   13.820   1.8570   14.460   2.5070   13.180   2.7410 1.284000 3.714000 
1 1 1   27   26   50 o   15.980   1.9820   17.230   2.6500   14.730   2.9480 2.496000 3.964000 
1 1 1   27   27    0 o   33.350   1.6140   33.350   1.6140   33.350   1.6140 0.000000 0.000000 
1 1 1   27   27    1 o   18.340   2.3500   18.340   2.3500   18.340   2.3500 0.000000 0.000000 
1 1 1   27   27    2 o   17.340   2.2420   17.340   2.2420   17.340   2.2420 0.000000 0.000000 
1 1 1   27   27    3 o   58.190   0.8984   58.190   0.8984   58.190   0.8984 0.000000 0.000000 
1 1 1   27   27    4 f   35.200   1.0680   35.200   1.0680   35.200   1.0680 0.000000 0.000000 
1 1 1   27   27    5 o   12.540   3.1140   12.540   3.1140   12.540   3.1140 0.000000 0.000000 
1 1 1   27   27    6 f   29.490   1.2150   29.490   1.2150   29.490   1.2150 0.000000 0.000000 
1 1 1   27   27    7 o   27.900   1.5000   27.900   1.5000   27.900   1.5000 0.000000 0.000000 
1 1 1   27   27    8 o   11.160   3.3570   11.160   3.3570   11.160   3.3570 0.000000 0.000000 
1 1 1   27   27    9 o   40.070   0.9699   40.070   0.9699   40.070   0.9699 0.000000 0.000000 
1 1 1   27   27   10 o   10.890   3.0470   10.890   3.0470   10.890   3.0470 0.000000 0.000000 
1 1 1   27   27   11 o   5.6550   2.6220   5.6550   2.6220   5.6550   2.6220 0.000000 0.000000 
1 1 1   27   27   12 o   17.920   2.0340   17.920   2.0340   17.920   2.0340 0.000000 0.000000 
1 1 1   27   27   13 o   33.790   1.1150   33.790   1.1150   33.790   1.1150 0.000000 0.000000 
1 1 1   27   27   14 o   56.280   0.8069   56.280   0.8069   56.280   0.8069 0.000000 0.000000 
1 1 1   27   27   15 o   9.1120   3.3150   9.1120   3.3150   9.1120   3.3150 0.000000 0.000000 
1 1 1   27   27   16 o   18.480   1.9150   18.480   1.9150   18.480   1.9150 0.000000 0.000000 
1 1 1   27   27   17 o   22.780   1.5280   22.780   1.5280   22.780   1.5280 0.000000 0.000000 
1 1 1   27   27   18 o   53.050   0.8008   53.050   0.8008   53.050   0.8008 0.000000 0.000000 
1 1 1   27   27   19 o   48.900   0.8243   48.900   0.8243   48.900   0.8243 0.000000 0.000000 
1 1 1   27   27   20 o   33.650   1.1130   33.650   1.1130   33.650   1.1130 0.000000 0.000000 
1 1 1   27   27   21 o   19.140   1.9910   19.140   1.9910   19.140   1.9910 0.000000 0.000000 
1 1 1   27   27   22 o   11.870   3.0580   11.870   3.0580   11.870   3.0580 0.000000 0.000000 
1 1 1   27   27   23 o   42.920   0.9981   42.920   0.9981   42.920   0.9981 0.000000 0.000000 
1 1 1   27   27   24 o   15.110   2.6610   15.110   2.6610   15.110   2.6610 0.000000 0.000000 
1 1 1   27   27   25 o   34.680   1.1860   34.680   1.1860   34.680   1.1860 0.000000 0.000000 
1 1 1   27   27   26 o   15.680   2.5650   15.680   2.5650   15.680   2.5650 0.000000 0.000000 
1 1 1   27   27   27 o   32.230   1.2560   32.230   1.2560   32.230   1.2560 0.000000 0.000000 
1 1 1   27   27   28 o   23.280   1.9580   23.280   1.9580   23.280   1.9580 0.000000 0.000000 
1 1 1   27   27   29 o   21.460   1.8260   21.460   1.8260   21.460   1.8260 0.000000 0.000000 
1 1 1   27   27   30 o   13.230   2.9280   13.230   2.9280   13.230   2.9280 0.000000 0.000000 
1 1 1   27   27   31 o   70.290   0.7759   70.290   0.7759   70.290   0.7759 0.000000 0.000000 
1 1 1   27   27   32 o   76.020   0.7943   76.020   0.7943   76.020   0.7943 0.000000 0.000000 
1 1 1   27   27   33 o   53.240   0.8583   53.240   0.8583   53.240   0.8583 0.000000 0.000000 
1 1 1   27   27   34 o   14.390   3.0710   14.390   3.0710   14.390   3.0710 0.000000 0.000000 
1 1 1   27   27   35 o   18.660   1.9790   18.660   1.9790   18.660   1.9790 0.000000 0.000000 
1 1 1   27   27   36 o   5.7750   2.6660   5.7750   2.6660   5.7750   2.6660 0.000000 0.000000 
1 1 1   27   27   37 o   6.3510   2.8990   6.3510   2.8990   6.3510   2.8990 0.000000 0.000000 
1 1 1   27   27   38 o   16.000   2.6020   16.000   2.6020   16.000   2.6020 0.000000 0.000000 
1 1 1   27   27   39 o   36.750   1.0900   36.750   1.0900   36.750   1.0900 0.000000 0.000000 
1 1 1   27   27   41 o   4.2440   2.1220   4.2440   2.1220   4.2440   2.1220 0.000000 0.000000 
1 1 1   27   27   42 o   10.140   3.0920   10.140   3.0920   10.140   3.0920 0.000000 0.000000 
1 1 1   27   27   43 o   7.3010   3.0480   7.3010   3.0480   7.3010   3.0480 0.000000 0.000000 
1 1 1   27   27   44 f   17.370   3.0800   17.370   3.0800   17.370   3.0800 0.000000 0.000000 
1 1 1   27   27   45 o   9.3330   3.6410   9.3330   3.6410   9.3330   3.6410 0.000000 0.000000 
1 1 1   27   27   46 o   8.2150   3.1840   8.2150   3.1840   8.2150   3.1840 0.000000 0.000000 
1 1 1   27   27   47 o   8.6160   3.1300   8.6160   3.1300   8.6160   3.1300 0.000000 0.000000 
1 1 1   27   27   48 o   10.050   3.1270   10.050   3.1270   10.050   3.1270 0.000000 0.000000 
1 1 1   27   27   49 o   25.910   1.3730   25.910   1.3730   25.910   1.3730 0.000000 0.000000 
1 1 1   28    0    0 o   40.870   1.3810   40.870   1.3810   40.870   1.3810 0.000000 0.000000 
1 1 1   28    0    1 f   13.090   2.7500   13.090   2.7500   13.090   2.7500 0.000000 0.000000 
1 1 1   28    0    2 o   21.960   1.6140   21.960   1.6140   21.960   1.6140 0.000000 0.000000 
1 1 1   28    0    3 o   58.210   1.0820   58.210   1.0820   58.210   1.0820 0.000000 0.000000 
1 1 1   28    0    4 o   21.910   1.6240   21.910   1.6240   21.910   1.6240 0.000000 0.000000 
1 1 1   28    0    5 o   14.180   2.4890   14.180   2.4890   14.180   2.4890 0.000000 0.000000 
1 1 1   28    0    6 o   25.440   1.3700   25.440   1.3700   25.440   1.3700 0.000000 0.000000 
1 1 1   28    0    7 o   98.790   0.7729   98.790   0.7729   98.790   0.7729 0.000000 0.000000 
1 1 1   28    0    8 o   26.900   1.3410   26.900   1.3410   26.900   1.3410 0.000000 0.000000 
1 1 1   28    0    9 o   66.990   0.7306   66.990   0.7306   66.990   0.7306 0.000000 0.000000 
1 1 1   28    0   10 o   18.650   1.8930   18.650   1.8930   18.650   1.8930 0.000000 0.000000 
1 1 1   28    0   11 o   72.020   0.7193   72.020   0.7193   72.020   0.7193 0.000000 0.000000 
1 1 1   28    0   12 o   59.390   0.7376   59.390   0.7376   59.390   0.7376 0.000000 0.000000 
1 1 1   28    0   13 f   29.350   1.1870   29.350   1.1870   29.350   1.1870 0.000000 0.000000 
1 1 1   28    0   14 o   60.960   0.7105   60.960   0.7105   60.960   0.7105 0.000000 0.000000 
1 1 1   28    0   15 o   62.420   0.7081   62.420   0.7081   62.420   0.7081 0.000000 0.000000 
1 1 1   28    0   16 o   9.1480   3.0040   9.1480   3.0040   9.1480   3.0040 0.000000 0.000000 
1 1 1   28    0   17 o   93.250   0.7303   93.250   0.7303   93.250   0.7303 0.000000 0.000000 
1 1 1   28    0   18 o   34.780   0.9617   34.780   0.9617   34.780   0.9617 0.000000 0.000000 
1 1 1   28    0   19 o   5.5740   2.5230   5.5740   2.5230   5.5740   2.5230 0.000000 0.000000 
1 1 1   28    0   20 o   32.920   0.9519   32.920   0.9519   32.920   0.9519 0.000000 0.000000 
1 1 1   28    0   21 o   31.380   0.9722   31.380   0.9722   31.380   0.9722 0.000000 0.000000 
1 1 1   28    0   22 o   39.100   0.8481   39.100   0.8481   39.100   0.8481 0.000000 0.000000 
1 1 1   28    0   23 o  153.600   1.0220  153.600   1.0220  153.600   1.0220 0.000000 0.000000 
1 1 1   28    0   24 o   24.250   1.3070   24.250   1.3070   24.250   1.3070 0.000000 0.000000 
1 1 1   28    0   25 o   49.530   0.8604   49.530   0.8604   49.530   0.8604 0.000000 0.000000 
1 1 1   28    0   26 o  148.600   0.9975  148.600   0.9975  148.600   0.9975 0.000000 0.000000 
1 1 1   28    0   27 o   67.150   0.6815   67.150   0.6815   67.150   0.6815 0.000000 0.000000 
1 1 1   28    0   28 f   42.740   0.7822   42.740   0.7822   42.740   0.7822 0.000000 0.000000 
1 1 1   28    0   29 o   31.470   0.9954   31.470   0.9954   31.470   0.9954 0.000000 0.000000 
1 1 1   28    0   30 o   26.840   1.2150   26.840   1.2150   26.840   1.2150 0.000000 0.000000 
1 1 1   28    0   31 o   64.000   0.6987   64.000   0.6987   64.000   0.6987 0.000000 0.000000 
1 1 1   28    0   32 o   59.740   0.7100   59.740   0.7100   59.740   0.7100 0.000000 0.000000 
1 1 1   28    0   33 o   40.210   0.8762   40.210   0.8762   40.210   0.8762 0.000000 0.000000 
1 1 1   28    0   34 o   8.2930   3.0220   8.2930   3.0220   8.2930   3.0220 0.000000 0.000000 
1 1 1   28    0   35 o   37.110   0.9560   37.110   0.9560   37.110   0.9560 0.000000 0.000000 
1 1 1   28    0   36 f   50.950   0.7783   50.950   0.7783   50.950   0.7783 0.000000 0.000000 
1 1 1   28    0   37 f   21.400   1.6060   21.400   1.6060   21.400   1.6060 0.000000 0.000000 
1 1 1   28    0   38 o   62.780   0.7275   62.780   0.7275   62.780   0.7275 0.000000 0.000000 
1 1 1   28    0   39 o   8.9560   3.1500   8.9560   3.1500   8.9560   3.1500 0.000000 0.000000 
1 1 1   28    0   40 o   88.040   0.7470   88.040   0.7470   88.040   0.7470 0.000000 0.000000 
1 1 1   28    0   41 f   29.890   1.1790   29.890   1.1790   29.890   1.1790 0.000000 0.000000 
1 1 1   28    0   42 o   6.4810   2.7960   6.4810   2.7960   6.4810   2.7960 0.000000 0.000000 
1 1 1   28    0   43 o   18.640   1.8400   18.640   1.8400   18.640   1.8400 0.000000 0.000000 
1 1 1   28    0   44 f   16.180   2.0770   16.180   2.0770   16.180   2.0770 0.000000 0.000000 
1 1 1   28    0   45 o   33.160   1.0370   33.160   1.0370   33.160   1.0370 0.000000 0.000000 
1 1 1   28    0   46 o   33.650   0.9938   33.650   0.9938   33.650   0.9938 0.000000 0.000000 
1 1 1   28    0   47 f   8.0350   2.8910   8.0350   2.8910   8.0350   2.8910 0.000000 0.000000 
1 1 1   28    0   48 o   30.650   0.9460   30.650   0.9460   30.650   0.9460 0.000000 0.000000 
1 1 1   28    0   49 o   5.9130   2.5300   5.9130   2.5300   5.9130   2.5300 0.000000 0.000000 
1 1 1   28    0   50 o   25.340   1.8560   25.340   1.8560   25.340   1.8560 0.000000 0.000000 
1 1 1   28    0   51 o   10.650   2.7490   10.650   2.7490   10.650   2.7490 0.000000 0.000000 
1 1 1   28    0   52 o   10.740   2.5900   10.740   2.5900   10.740   2.5900 0.000000 0.000000 
1 1 1   28    0   53 o   4.9260   2.3140   4.9260   2.3140   4.9260   2.3140 0.000000 0.000000 
1 1 1   28    0   54 o   7.1640   2.6760   7.1640   2.6760   7.1640   2.6760 0.000000 0.000000 
1 1 1   28    0   55 o   15.520   1.7270   15.520   1.7270   15.520   1.7270 0.000000 0.000000 
1 1 1   28    0   56 o   6.9460   2.6570   6.9460   2.6570   6.9460   2.6570 0.000000 0.000000 
1 1 1   28    0   57 o   6.7040   2.6350   6.7040   2.6350   6.7040   2.6350 0.000000 0.000000 
1 1 1   28    1    0 o  223.600   1.4470  223.600   1.4470  223.600   1.4470 0.000000 0.000000 
1 1 1   28    1    1 o  159.400   0.7561  158.900   1.0650  160.000   1.0740 -1.058000 1.512000 
1 1 1   28    1    2 o   84.470   0.5216   84.240   0.7447   84.700   0.7304 -0.4518000 1.043000 
1 1 1   28    1    3 o  109.400   0.5753  108.700   0.8080  110.200   0.8192 -1.463000 1.151000 
1 1 1   28    1    4 o   74.930   0.5118   74.610   0.7173   75.240   0.7303 -0.6315000 1.024000 
1 1 1   28    1    5 o   30.860   0.8372   32.360   1.1280   29.360   1.2370 3.000000 1.674000 
1 1 1   28    1    6 o   76.190   0.5555   76.610   0.8344   75.760   0.7337 0.8420000 1.111000 
1 1 1   28    1    7 o  154.900   0.7369  154.400   1.0380  155.400   1.0460 -0.9861000 1.474000 
1 1 1   28    1    8 o   96.150   0.5430   96.850   0.7688   95.450   0.7671 1.399000 1.086000 
1 1 1   28    1    9 f  116.000   0.5954  116.300   0.8432  115.700   0.8407 0.5479000 1.191000 
1 1 1   28    1   10 o   52.060   0.5679   52.440   0.8036   51.670   0.8026 0.7701000 1.136000 
1 1 1   28    1   11 o  119.100   0.6030  118.800   0.8533  119.500   0.8522 -0.6802000 1.206000 
1 1 1   28    1   12 o   15.660   1.5620   15.400   2.3240   15.920   2.0870 -0.5195000 3.124000 
1 1 1   28    1   13 o  131.900   0.6446  132.100   0.9136  131.700   0.9095 0.4064000 1.289000 
1 1 1   28    1   14 o  112.400   0.5783  113.100   0.8214  111.700   0.8142 1.393000 1.157000 
1 1 1   28    1   15 o   47.020   0.5554   47.070   0.7878   46.970   0.7831 0.9873000E-01 1.111000 
1 1 1   28    1   16 o   47.030   0.5602   46.320   0.7922   47.750   0.7922 -1.432000 1.120000 
1 1 1   28    1   17 o  103.100   0.5407  103.000   0.7651  103.100   0.7642 -0.1952000 1.081000 
1 1 1   28    1   18 o   74.000   0.4798   74.100   0.6723   73.900   0.6847 0.1993000 0.9596000 
1 1 1   28    1   19 o   81.700   0.4914   81.930   0.6949   81.470   0.6951 0.4524000 0.9829000 
1 1 1   28    1   20 o   23.260   0.9346   23.230   1.3120   23.290   1.3320 -0.6136000E-01 1.869000 
1 1 1   28    1   21 o   56.710   0.4900   56.310   0.6924   57.100   0.6936 -0.7906000 0.9801000 
1 1 1   28    1   22 o  124.000   0.6062  123.800   0.8560  124.200   0.8586 -0.3297000 1.212000 
1 1 1   28    1   23 o   78.870   0.4845   78.910   0.6869   78.820   0.6833 0.9124000E-01 0.9689000 
1 1 1   28    1   24 o   86.910   0.5394   88.420   0.8184   85.400   0.7030 3.022000 1.079000 
1 1 1   28    1   25 o   4.8780   1.6320   4.8070   2.2820   4.9490   2.3350 -0.1423000 3.265000 
1 1 1   28    1   26 o   88.980   0.5057   88.430   0.7164   89.530   0.7138 -1.104000 1.011000 
1 1 1   28    1   27 o   59.870   0.4876   60.240   0.6863   59.490   0.6930 0.7514000 0.9753000 
1 1 1   28    1   28 o   46.900   0.5664   47.160   0.8404   46.630   0.7596 0.5303000 1.133000 
1 1 1   28    1   29 o   60.200   0.4895   60.640   0.6916   59.760   0.6929 0.8795000 0.9790000 
1 1 1   28    1   30 o   47.330   0.7422   48.040   0.9089   46.630   1.1740 1.414000 1.484000 
1 1 1   28    1   31 o   47.230   0.5470   47.330   0.7760   47.140   0.7711 0.1825000 1.094000 
1 1 1   28    1   32 o   18.650   1.2570   18.030   1.8160   19.260   1.7400 -1.227000 2.515000 
1 1 1   28    1   33 o   35.800   0.6929   35.920   0.9950   35.680   0.9647 0.2400000 1.386000 
1 1 1   28    1   34 o   39.150   0.6285   39.740   0.8639   38.560   0.9132 1.181000 1.257000 
1 1 1   28    1   35 o   82.720   0.5082   82.900   0.7217   82.540   0.7158 0.3577000 1.016000 
1 1 1   28    1   36 o   42.010   0.6292   42.510   0.8779   41.510   0.9015 0.9999000 1.258000 
1 1 1   28    1   37 o   28.810   0.8478   29.480   1.1750   28.130   1.2230 1.350000 1.696000 
1 1 1   28    1   38 o   68.180   0.5135   67.580   0.7342   68.770   0.7182 -1.184000 1.027000 
1 1 1   28    1   39 o   26.230   0.9634   24.770   1.4220   27.700   1.3010 -2.928000 1.927000 
1 1 1   28    1   40 o   77.890   0.5242   76.790   0.7430   78.990   0.7397 -2.198000 1.048000 
1 1 1   28    1   41 o   9.6240   2.1950   10.010   3.1240   9.2400   3.0840 0.7678000 4.390000 
1 1 1   28    1   42 o   7.8040   2.1230   8.0500   3.0240   7.5580   2.9820 0.4917000 4.247000 
1 1 1   28    1   43 o   27.880   0.8718   26.460   1.2720   29.310   1.1930 -2.850000 1.744000 
1 1 1   28    1   44 o   22.280   1.1370   24.380   1.5270   20.180   1.6860 4.198000 2.275000 
1 1 1   28    1   45 o   31.350   0.7558   30.600   1.0660   32.100   1.0720 -1.504000 1.512000 
1 1 1   28    1   46 o   28.800   0.7702   30.060   1.0900   27.540   1.0890 2.528000 1.540000 
1 1 1   28    1   47 o   17.990   1.1960   17.140   1.8250   18.840   1.5460 -1.697000 2.392000 
1 1 1   28    1   48 o   24.560   0.9034   24.640   1.2330   24.480   1.3200 0.1643000 1.807000 
1 1 1   28    1   49 o   13.130   1.5770   13.370   2.0570   12.900   2.3900 0.4653000 3.153000 
1 1 1   28    1   50 o   24.850   1.1220   22.670   1.5460   27.040   1.6270 -4.364000 2.245000 
1 1 1   28    1   51 o   15.910   1.2790   16.850   1.5820   14.970   2.0100 1.882000 2.558000 
1 1 1   28    1   52 o   10.180   1.7650   7.2410   2.7770   13.110   2.1810 -5.872000 3.531000 
1 1 1   28    1   53 o   5.6150   1.7770   5.9670   2.5950   5.2630   2.4270 0.7041000 3.553000 
1 1 1   28    1   54 o   6.4060   1.8810   5.4740   2.4210   7.3380   2.8800 -1.863000 3.762000 
1 1 1   28    1   55 o   16.820   1.1420   15.630   1.7540   18.000   1.4640 -2.363000 2.285000 
1 1 1   28    1   56 o   9.2610   1.8860   9.1930   2.6580   9.3300   2.6760 -0.1368000 3.771000 
1 1 1   28    1   57 o   5.3180   1.7200   5.3450   2.4900   5.2900   2.3730 0.5512000E-01 3.440000 
1 1 1   28    2    0 o   43.540   0.9008   43.540   0.9008   43.540   0.9008 0.000000 0.000000 
1 1 1   28    2    1 o   77.450   0.5672   77.150   0.7383   77.750   0.8611 -0.6003000 1.134000 
1 1 1   28    2    2 o  144.600   0.6972  144.200   0.9838  144.900   0.9881 -0.7620000 1.394000 
1 1 1   28    2    3 o   89.130   0.5684   89.260   0.7459   89.000   0.8580 0.2572000 1.137000 
1 1 1   28    2    4 o  127.100   0.6305  127.400   0.8915  126.800   0.8918 0.5582000 1.261000 
1 1 1   28    2    5 o   68.040   0.5219   68.260   0.7273   67.810   0.7486 0.4505000 1.044000 
1 1 1   28    2    6 o  143.000   0.6920  143.400   0.9811  142.500   0.9761 0.8446000 1.384000 
1 1 1   28    2    7 o  167.600   0.7882  167.700   1.1150  167.600   1.1140 0.9857000E-02 1.576000 
1 1 1   28    2    8 o  103.500   0.6021  103.200   0.9033  103.800   0.7964 -0.5668000 1.204000 
1 1 1   28    2    9 o  142.500   0.6889  142.600   0.9727  142.400   0.9759 0.2690000 1.378000 
1 1 1   28    2   10 o   76.960   0.5141   77.530   0.7188   76.400   0.7352 1.127000 1.028000 
1 1 1   28    2   11 o  103.400   0.5536  103.200   0.7810  103.600   0.7848 -0.4562000 1.107000 
1 1 1   28    2   12 o   88.380   0.5169   88.770   0.7321   87.990   0.7300 0.7737000 1.034000 
1 1 1   28    2   13 o  108.200   0.5631  108.800   0.7973  107.600   0.7954 1.281000 1.126000 
1 1 1   28    2   14 o  150.600   0.7156  150.800   1.0140  150.300   1.0100 0.5074000 1.431000 
1 1 1   28    2   15 o   47.660   0.5485   48.040   0.7577   47.270   0.7933 0.7747000 1.097000 
1 1 1   28    2   16 o   50.970   0.5363   51.270   0.7699   50.660   0.7467 0.6024000 1.073000 
1 1 1   28    2   17 o   55.790   0.5086   56.110   0.7127   55.460   0.7258 0.6467000 1.017000 
1 1 1   28    2   18 o   72.870   0.4844   72.710   0.6817   73.020   0.6883 -0.3027000 0.9688000 
1 1 1   28    2   19 o   51.090   0.5075   51.410   0.7106   50.770   0.7248 0.6431000 1.015000 
1 1 1   28    2   20 o  109.900   0.5593  109.400   0.7883  110.400   0.7938 -1.053000 1.119000 
1 1 1   28    2   21 o   23.350   0.9463   25.340   1.2340   21.350   1.4350 3.984000 1.893000 
1 1 1   28    2   22 o   56.270   0.4842   56.630   0.6802   55.910   0.6892 0.7207000 0.9683000 
1 1 1   28    2   23 o   35.030   0.6353   34.620   0.8983   35.440   0.8985 -0.8226000 1.271000 
1 1 1   28    2   24 o   80.330   0.4859   80.610   0.6910   80.050   0.6832 0.5646000 0.9717000 
1 1 1   28    2   25 o   50.340   0.5239   50.600   0.7422   50.080   0.7396 0.5185000 1.048000 
1 1 1   28    2   26 o   69.590   0.4821   69.830   0.6792   69.350   0.6844 0.4814000 0.9642000 
1 1 1   28    2   27 o   65.110   0.4794   65.330   0.6725   64.890   0.6835 0.4366000 0.9589000 
1 1 1   28    2   28 o   39.370   0.5973   38.900   0.8514   39.840   0.8380 -0.9416000 1.195000 
1 1 1   28    2   29 o   47.280   0.5423   47.990   0.7693   46.560   0.7645 1.434000 1.085000 
1 1 1   28    2   30 o   73.390   0.4882   73.470   0.6849   73.320   0.6958 0.1461000 0.9763000 
1 1 1   28    2   31 o   32.340   0.7232   33.720   0.9832   30.970   1.0610 2.757000 1.446000 
1 1 1   28    2   32 o   50.420   0.5443   50.130   0.7670   50.720   0.7724 -0.5924000 1.089000 
1 1 1   28    2   33 o   47.590   0.5590   47.950   0.7765   47.230   0.8043 0.7269000 1.118000 
1 1 1   28    2   34 o   44.430   0.5823   45.320   0.8099   43.530   0.8369 1.793000 1.165000 
1 1 1   28    2   35 o   32.770   0.7427   32.550   1.0360   32.980   1.0650 -0.4293000 1.485000 
1 1 1   28    2   36 o   46.860   0.5703   46.610   0.8221   47.100   0.7906 -0.4848000 1.141000 
1 1 1   28    2   37 o   41.090   0.6333   40.760   0.9052   41.410   0.8861 -0.6480000 1.267000 
1 1 1   28    2   38 o   34.030   0.7418   33.310   1.0670   34.750   1.0310 -1.448000 1.484000 
1 1 1   28    2   39 o   42.470   0.6319   43.300   0.8919   41.640   0.8954 1.661000 1.264000 
1 1 1   28    2   40 o   54.170   0.6314   53.630   0.9062   54.720   0.8796 -1.082000 1.263000 
1 1 1   28    2   41 o   25.560   0.9723   25.350   1.3470   25.770   1.4030 -0.4168000 1.945000 
1 1 1   28    2   42 o   16.470   1.5020   15.970   2.1670   16.960   2.0810 -0.9934000 3.004000 
1 1 1   28    2   43 o   16.820   1.4310   16.900   2.0060   16.750   2.0420 0.1466000 2.862000 
1 1 1   28    2   44 o   17.600   1.2910   17.170   1.8980   18.040   1.7500 -0.8643000 2.582000 
1 1 1   28    2   45 o   24.460   0.9478   22.360   1.5010   26.570   1.1580 -4.209000 1.896000 
1 1 1   28    2   46 o   17.870   1.2620   17.750   1.7630   17.990   1.8070 -0.2381000 2.525000 
1 1 1   28    2   47 o   21.300   1.0450   21.870   1.3900   20.740   1.5600 1.136000 2.089000 
1 1 1   28    2   48 o   9.0030   1.9840   10.780   2.7430   7.2220   2.8680 3.562000 3.968000 
1 1 1   28    2   49 o   19.460   1.0980   19.150   1.5750   19.760   1.5300 -0.6087000 2.195000 
1 1 1   28    2   50 o   19.030   1.7650   23.640   1.5220   14.420   3.1860 9.223000 3.531000 
1 1 1   28    2   51 o   15.490   1.2940   15.200   1.7730   15.780   1.8850 -0.5792000 2.588000 
1 1 1   28    2   52 o   12.010   1.6630   11.850   2.2530   12.180   2.4460 -0.3238000 3.326000 
1 1 1   28    2   53 o   9.1390   1.9770   9.1170   2.6600   9.1620   2.9260 -0.4478000E-01 3.954000 
1 1 1   28    2   54 o   8.7340   1.5390   4.5010   2.1930   12.970   2.1600 -8.465000 3.078000 
1 1 1   28    2   55 o   29.890   0.7576   29.690   1.2190   30.090   0.9002 -0.3968000 1.515000 
1 1 1   28    2   56 o   16.510   1.3600   16.720   2.1700   16.300   1.6410 0.4185000 2.721000 
1 1 1   28    2   57 o   5.8010   1.7960   5.4780   2.5390   6.1240   2.5410 -0.6460000 3.592000 
1 1 1   28    3    0 o   76.260   0.8605   76.260   0.8605   76.260   0.8605 0.000000 0.000000 
1 1 1   28    3    1 o   67.900   0.5950   67.820   0.8379   67.970   0.8450 -0.1524000 1.190000 
1 1 1   28    3    2 o  164.400   0.7753  163.900   1.0930  164.900   1.1000 -1.010000 1.551000 
1 1 1   28    3    3 o  191.600   0.8858  192.000   1.2550  191.200   1.2510 0.8166000 1.772000 
1 1 1   28    3    4 o   63.530   0.5245   64.740   0.7513   62.330   0.7320 2.409000 1.049000 
1 1 1   28    3    5 o   75.110   0.5114   74.110   0.7131   76.100   0.7331 -1.996000 1.023000 
1 1 1   28    3    6 o   92.360   0.5346   91.810   0.7467   92.920   0.7652 -1.109000 1.069000 
1 1 1   28    3    7 o  197.800   0.9128  198.400   1.2940  197.300   1.2880 1.035000 1.826000 
1 1 1   28    3    8 o  119.600   0.6091  120.400   0.8632  118.700   0.8597 1.625000 1.218000 
1 1 1   28    3    9 f   98.900   0.5485   99.020   0.7728   98.790   0.7786 0.2300000 1.097000 
1 1 1   28    3   10 o   66.680   0.5105   66.350   0.7246   67.010   0.7192 -0.6618000 1.021000 
1 1 1   28    3   11 o   78.260   0.5065   78.720   0.7267   77.800   0.7057 0.9165000 1.013000 
1 1 1   28    3   12 o  155.200   0.7353  155.900   1.0450  154.500   1.0350 1.321000 1.471000 
1 1 1   28    3   13 o   71.650   0.5043   72.710   0.7145   70.590   0.7118 2.117000 1.009000 
1 1 1   28    3   14 o  128.400   0.6309  128.100   0.8908  128.700   0.8937 -0.5765000 1.262000 
1 1 1   28    3   15 o   18.890   1.2330   19.340   1.6190   18.450   1.8590 0.8935000 2.465000 
1 1 1   28    3   16 o   70.280   0.4911   70.870   0.6996   69.690   0.6893 1.177000 0.9821000 
1 1 1   28    3   17 o   71.580   0.4868   71.440   0.6911   71.710   0.6858 -0.2740000 0.9736000 
1 1 1   28    3   18 o   31.810   0.7272   31.630   1.0480   31.980   1.0080 -0.3569000 1.454000 
1 1 1   28    3   19 o   21.810   1.0030   22.340   1.3990   21.280   1.4380 1.052000 2.006000 
1 1 1   28    3   20 o  117.000   0.5835  116.400   0.8241  117.600   0.8262 -1.146000 1.167000 
1 1 1   28    3   21 o   48.710   0.5221   48.100   0.7332   49.330   0.7435 -1.236000 1.044000 
1 1 1   28    3   22 o   40.460   0.5852   40.140   0.8433   40.770   0.8117 -0.6381000 1.170000 
1 1 1   28    3   23 o  112.800   0.5696  113.200   0.8082  112.300   0.8030 0.8999000 1.139000 
1 1 1   28    3   24 o   64.100   0.4822   64.780   0.6788   63.430   0.6852 1.350000 0.9645000 
1 1 1   28    3   25 o   50.350   0.5128   50.500   0.7224   50.190   0.7281 0.3143000 1.026000 
1 1 1   28    3   26 o   56.090   0.4976   55.690   0.6983   56.480   0.7090 -0.7857000 0.9951000 
1 1 1   28    3   27 f   85.750   0.4971   85.720   0.7005   85.770   0.7053 -0.4942000E-01 0.9941000 
1 1 1   28    3   28 o   87.180   0.4989   86.450   0.7003   87.900   0.7109 -1.451000 0.9979000 
1 1 1   28    3   29 o   46.030   0.5463   46.210   0.7633   45.850   0.7818 0.3644000 1.093000 
1 1 1   28    3   30 o   54.780   0.5214   53.970   0.7387   55.590   0.7361 -1.615000 1.043000 
1 1 1   28    3   31 o   44.320   0.5792   44.930   0.8069   43.710   0.8313 1.225000 1.158000 
1 1 1   28    3   32 o   99.570   0.5420   99.410   0.7660   99.740   0.7669 -0.3270000 1.084000 
1 1 1   28    3   33 o   42.000   0.6891   43.510   0.9394   40.500   1.0080 3.001000 1.378000 
1 1 1   28    3   34 o   45.920   0.6062   46.260   0.9008   45.580   0.8114 0.6879000 1.212000 
1 1 1   28    3   35 o   12.760   1.8300   11.680   2.7360   13.840   2.4310 -2.156000 3.660000 
1 1 1   28    3   36 o   44.840   0.5922   44.190   0.8381   45.490   0.8370 -1.292000 1.184000 
1 1 1   28    3   37 o   60.490   0.5173   60.700   0.7301   60.270   0.7330 0.4234000 1.035000 
1 1 1   28    3   38 o   41.870   0.6188   41.650   0.8591   42.100   0.8909 -0.4500000 1.238000 
1 1 1   28    3   39 o   23.370   1.0700   25.060   1.4100   21.680   1.6110 3.383000 2.141000 
1 1 1   28    3   40 o   44.610   0.6953   44.690   0.9862   44.520   0.9803 0.1663000 1.391000 
1 1 1   28    3   41 o   44.320   0.6231   43.800   0.8854   44.840   0.8770 -1.034000 1.246000 
1 1 1   28    3   42 o   15.890   1.4910   17.160   1.9710   14.620   2.2370 2.540000 2.981000 
1 1 1   28    3   43 o   16.970   1.3570   15.970   2.1080   17.970   1.7090 -2.003000 2.714000 
1 1 1   28    3   44 o   16.020   1.6330   17.310   2.2580   14.720   2.3600 2.594000 3.266000 
1 1 1   28    3   45 o   23.200   1.0120   22.350   1.4400   24.050   1.4230 -1.694000 2.024000 
1 1 1   28    3   46 o   17.470   1.3110   17.800   1.7760   17.140   1.9290 0.6593000 2.622000 
1 1 1   28    3   47 o   11.220   1.9380   12.880   2.4360   9.5570   3.0160 3.323000 3.877000 
1 1 1   28    3   48 o   13.580   1.7840   12.080   2.5500   15.080   2.4940 -2.997000 3.567000 
1 1 1   28    3   49 o   37.220   0.6382   38.360   0.8747   36.080   0.9296 2.281000 1.276000 
1 1 1   28    3   50 o   37.860   0.6669   37.830   1.0270   37.880   0.8515 -0.4361000E-01 1.334000 
1 1 1   28    3   51 o   8.7310   2.0170   9.5010   2.8420   7.9600   2.8620 1.541000 4.033000 
1 1 1   28    3   52 o   7.8550   1.8980   6.0070   2.5800   9.7020   2.7850 -3.696000 3.796000 
1 1 1   28    3   53 o   10.720   2.1280   8.5320   3.0160   12.910   3.0030 -4.380000 4.256000 
1 1 1   28    3   54 o   10.750   1.8010   13.660   2.2830   7.8520   2.7860 5.806000 3.602000 
1 1 1   28    3   55 f   21.630   1.0110   22.890   1.5670   20.370   1.2790 2.526000 2.022000 
1 1 1   28    3   56 o   16.000   1.4330   15.270   2.3850   16.730   1.5880 -1.458000 2.866000 
1 1 1   28    3   57 o   10.190   1.8970   8.3960   3.1040   11.990   2.1820 -3.590000 3.795000 
1 1 1   28    4    0 o   81.360   0.7369   81.360   0.7369   81.360   0.7369 0.000000 0.000000 
1 1 1   28    4    1 o   54.380   0.6080   54.260   0.9147   54.510   0.8013 -0.2442000 1.216000 
1 1 1   28    4    2 o  104.100   0.5609  104.400   0.7981  103.700   0.7884 0.7132000 1.122000 
1 1 1   28    4    3 o  139.200   0.6763  138.600   0.9521  139.800   0.9609 -1.117000 1.353000 
1 1 1   28    4    4 o   47.890   0.6030   47.560   0.8483   48.220   0.8572 -0.6629000 1.206000 
1 1 1   28    4    5 o  171.900   0.8062  171.800   1.1400  172.100   1.1400 -0.2686000 1.612000 
1 1 1   28    4    6 o   57.970   0.5637   57.570   0.8120   58.370   0.7821 -0.7974000 1.127000 
1 1 1   28    4    7 o   46.320   0.6265   47.110   0.8811   45.530   0.8908 1.581000 1.253000 
1 1 1   28    4    8 o   66.420   0.5635   67.730   0.8474   65.110   0.7429 2.618000 1.127000 
1 1 1   28    4    9 o  117.500   0.6008  117.100   0.8455  117.800   0.8538 -0.7694000 1.202000 
1 1 1   28    4   10 o   18.030   1.4580   20.470   1.7280   15.600   2.3490 4.872000 2.916000 
1 1 1   28    4   11 o   63.120   0.5204   63.800   0.7407   62.430   0.7312 1.371000 1.041000 
1 1 1   28    4   12 o  159.700   0.7526  159.900   1.0640  159.600   1.0650 0.2590000 1.505000 
1 1 1   28    4   13 o  176.500   0.8200  176.700   1.1610  176.400   1.1590 0.3073000 1.640000 
1 1 1   28    4   14 o   41.790   0.6250   41.950   0.8837   41.630   0.8841 0.3158000 1.250000 
1 1 1   28    4   15 o   40.970   0.6185   40.250   0.8757   41.680   0.8736 -1.432000 1.237000 
1 1 1   28    4   16 o   60.640   0.5010   62.110   0.7077   59.160   0.7094 2.947000 1.002000 
1 1 1   28    4   17 o   90.110   0.5118   90.500   0.7224   89.720   0.7253 0.7797000 1.024000 
1 1 1   28    4   18 f   6.7310   1.9600   7.2570   2.8660   6.2050   2.6730 1.052000 3.919000 
1 1 1   28    4   19 o   39.830   0.5949   40.260   0.8304   39.400   0.8520 0.8563000 1.190000 
1 1 1   28    4   20 o  116.900   0.5826  116.000   0.8201  117.900   0.8277 -1.908000 1.165000 
1 1 1   28    4   21 o   55.000   0.4889   55.760   0.6863   54.250   0.6966 1.506000 0.9779000 
1 1 1   28    4   22 o   56.990   0.4917   57.690   0.6787   56.280   0.7116 1.413000 0.9834000 
1 1 1   28    4   23 o   68.230   0.4732   67.790   0.6674   68.670   0.6709 -0.8808000 0.9463000 
1 1 1   28    4   24 o   28.810   0.8848   30.330   1.1610   27.290   1.3360 3.040000 1.770000 
1 1 1   28    4   25 o   67.840   0.4844   67.630   0.6808   68.050   0.6892 -0.4254000 0.9688000 
1 1 1   28    4   26 o   79.950   0.4928   79.960   0.6967   79.940   0.6972 0.2003000E-01 0.9857000 
1 1 1   28    4   27 o   13.410   1.6800   13.580   2.3500   13.250   2.4020 0.3253000 3.361000 
1 1 1   28    4   28 f   82.030   0.4931   81.920   0.7020   82.130   0.6928 -0.2158000 0.9862000 
1 1 1   28    4   29 o   25.900   0.8620   27.280   1.1600   24.520   1.2760 2.763000 1.724000 
1 1 1   28    4   30 o   7.3910   2.0270   6.5870   2.7430   8.1950   2.9840 -1.608000 4.053000 
1 1 1   28    4   31 o   81.790   0.5036   81.630   0.7103   81.950   0.7142 -0.3189000 1.007000 
1 1 1   28    4   32 o   53.540   0.5348   53.790   0.7477   53.280   0.7649 0.5042000 1.070000 
1 1 1   28    4   33 o   60.930   0.5442   61.070   0.8122   60.790   0.7246 0.2832000 1.088000 
1 1 1   28    4   34 o   26.110   0.9557   26.220   1.4220   25.990   1.2770 0.2268000 1.911000 
1 1 1   28    4   35 o   21.910   1.0900   23.110   1.4230   20.710   1.6520 2.399000 2.180000 
1 1 1   28    4   36 o   19.170   1.2560   20.500   1.6360   17.840   1.9070 2.654000 2.513000 
1 1 1   28    4   37 o   87.650   0.5186   87.970   0.7328   87.330   0.7342 0.6467000 1.037000 
1 1 1   28    4   38 o   6.1590   1.9280   6.3590   2.7700   5.9580   2.6840 0.4015000 3.857000 
1 1 1   28    4   39 o   34.960   0.7343   35.400   1.0030   34.510   1.0730 0.8876000 1.469000 
1 1 1   28    4   40 o   29.910   0.8663   29.710   1.3580   30.120   1.0760 -0.4097000 1.733000 
1 1 1   28    4   41 o   37.230   0.6673   37.790   0.9795   36.670   0.9064 1.117000 1.335000 
1 1 1   28    4   42 o   33.550   0.7577   34.520   1.0430   32.580   1.1000 1.938000 1.515000 
1 1 1   28    4   43 o   12.400   1.9030   11.080   2.8750   13.720   2.4930 -2.640000 3.806000 
1 1 1   28    4   44 o   18.890   1.3530   17.870   1.9110   19.920   1.9170 -2.055000 2.707000 
1 1 1   28    4   45 o   13.540   1.7410   14.400   2.2400   12.690   2.6650 1.715000 3.482000 
1 1 1   28    4   46 o   7.2780   2.0240   7.8140   2.9100   6.7430   2.8140 1.071000 4.048000 
1 1 1   28    4   47 o   17.780   1.2530   17.330   1.7650   18.220   1.7800 -0.8944000 2.507000 
1 1 1   28    4   48 o   5.7410   1.8170   5.2460   2.4070   6.2370   2.7240 -0.9910000 3.635000 
1 1 1   28    4   49 o   50.850   0.5283   50.890   0.7471   50.800   0.7472 0.8893000E-01 1.057000 
1 1 1   28    4   50 o   30.480   0.8259   30.090   1.1770   30.860   1.1590 -0.7681000 1.652000 
1 1 1   28    4   51 o   6.3810   1.9280   5.6910   2.6510   7.0710   2.8000 -1.379000 3.856000 
1 1 1   28    4   52 o   10.080   2.0920   9.6320   3.1940   10.530   2.7020 -0.8973000 4.183000 
1 1 1   28    4   53 o   21.050   1.4890   23.580   2.1130   18.520   2.0990 5.068000 2.979000 
1 1 1   28    4   54 o   10.700   1.8580   10.690   2.7280   10.710   2.5250 -0.2145000E-01 3.717000 
1 1 1   28    4   55 o   6.3260   1.8270   5.9590   2.5510   6.6940   2.6160 -0.7357000 3.654000 
1 1 1   28    4   56 o   5.8090   1.7830   5.4730   2.4840   6.1450   2.5580 -0.6725000 3.566000 
1 1 1   28    4   57 o   10.290   1.9390   13.000   2.7950   7.5680   2.6890 5.436000 3.878000 
1 1 1   28    5    0 o  136.100   0.9478  136.100   0.9478  136.100   0.9478 0.000000 0.000000 
1 1 1   28    5    1 o  117.600   0.6010  117.300   0.8510  117.900   0.8488 -0.5893000 1.202000 
1 1 1   28    5    2 o   49.530   0.5992   50.140   0.8254   48.920   0.8688 1.216000 1.198000 
1 1 1   28    5    3 o   89.640   0.5303   88.790   0.7475   90.490   0.7523 -1.697000 1.061000 
1 1 1   28    5    4 o   65.230   0.5330   65.580   0.7623   64.890   0.7452 0.6947000 1.066000 
1 1 1   28    5    5 o  125.500   0.6284  125.200   0.8850  125.800   0.8923 -0.6543000 1.257000 
1 1 1   28    5    6 o  151.200   0.7225  151.200   1.0210  151.100   1.0220 0.7056000E-01 1.445000 
1 1 1   28    5    7 o  114.100   0.6805  115.300   0.9692  112.900   0.9556 2.454000 1.361000 
1 1 1   28    5    8 o   63.670   0.5812   64.720   0.8710   62.610   0.7697 2.110000 1.162000 
1 1 1   28    5    9 o   51.100   0.5788   50.180   0.8096   52.020   0.8273 -1.839000 1.158000 
1 1 1   28    5   10 o  119.300   0.6052  119.700   0.8561  118.800   0.8558 0.9171000 1.210000 
1 1 1   28    5   11 o   68.340   0.5095   69.230   0.7264   67.440   0.7145 1.781000 1.019000 
1 1 1   28    5   12 o   88.440   0.5216   88.880   0.7427   87.990   0.7327 0.8838000 1.043000 
1 1 1   28    5   13 o  103.200   0.5504  102.600   0.7788  103.800   0.7778 -1.117000 1.101000 
1 1 1   28    5   14 o   52.900   0.5245   53.280   0.7283   52.530   0.7551 0.7514000 1.049000 
1 1 1   28    5   15 o   93.060   0.5214   92.290   0.7312   93.830   0.7435 -1.543000 1.043000 
1 1 1   28    5   16 o   59.570   0.4958   59.730   0.6964   59.410   0.7058 0.3123000 0.9915000 
1 1 1   28    5   17 f  117.100   0.5867  117.500   0.8315  116.700   0.8280 0.8119000 1.173000 
1 1 1   28    5   18 o   62.310   0.4826   61.850   0.6735   62.760   0.6912 -0.9080000 0.9651000 
1 1 1   28    5   19 o   61.740   0.4873   62.310   0.6904   61.180   0.6879 1.135000 0.9746000 
1 1 1   28    5   20 o   61.480   0.4771   60.900   0.6819   62.070   0.6674 -1.161000 0.9542000 
1 1 1   28    5   21 o  160.300   0.7499  159.900   1.0580  160.700   1.0630 -0.7812000 1.500000 
1 1 1   28    5   22 o   72.450   0.4737   72.300   0.6656   72.600   0.6741 -0.3030000 0.9473000 
1 1 1   28    5   23 o   29.070   0.8179   28.860   1.2260   29.270   1.0830 -0.4057000 1.636000 
1 1 1   28    5   24 o   58.380   0.6172   57.460   0.9379   59.310   0.8025 -1.847000 1.234000 
1 1 1   28    5   25 o   36.340   0.6351   36.660   0.8868   36.020   0.9095 0.6450000 1.270000 
1 1 1   28    5   26 o   71.760   0.4813   71.520   0.6769   72.010   0.6845 -0.4969000 0.9627000 
1 1 1   28    5   27 o   38.640   0.6146   38.120   0.8662   39.170   0.8722 -1.051000 1.229000 
1 1 1   28    5   28 o   43.810   0.5624   43.940   0.7775   43.690   0.8129 0.2560000 1.125000 
1 1 1   28    5   29 o   55.400   0.5080   55.100   0.7176   55.700   0.7192 -0.5968000 1.016000 
1 1 1   28    5   30 o   22.980   0.9925   24.030   1.3580   21.920   1.4480 2.105000 1.985000 
1 1 1   28    5   31 o   61.390   0.5414   59.910   0.7228   62.870   0.8062 -2.960000 1.083000 
1 1 1   28    5   32 o   60.510   0.5156   60.090   0.7317   60.930   0.7267 -0.8438000 1.031000 
1 1 1   28    5   33 o   80.610   0.5760   81.100   0.8062   80.130   0.8228 0.9693000 1.152000 
1 1 1   28    5   34 o   13.050   2.0910   14.810   2.5740   11.300   3.2960 3.519000 4.182000 
1 1 1   28    5   35 o   30.610   0.7881   30.630   1.0980   30.590   1.1310 0.3503000E-01 1.576000 
1 1 1   28    5   36 o   24.600   0.9821   24.190   1.4150   25.000   1.3620 -0.8046000 1.964000 
1 1 1   28    5   37 o   48.550   0.5545   47.230   0.8287   49.870   0.7369 -2.640000 1.109000 
1 1 1   28    5   38 f   19.990   1.1720   21.910   1.5010   18.070   1.8010 3.841000 2.345000 
1 1 1   28    5   39 o   24.110   0.9859   23.290   1.4950   24.930   1.2860 -1.647000 1.972000 
1 1 1   28    5   40 o   25.590   0.9922   24.330   1.4440   26.850   1.3620 -2.523000 1.984000 
1 1 1   28    5   41 o   57.400   0.5765   57.760   0.7597   57.030   0.8674 0.7257000 1.153000 
1 1 1   28    5   42 o   28.230   0.8669   27.500   1.2520   28.950   1.2000 -1.449000 1.734000 
1 1 1   28    5   43 o   19.460   1.2340   20.070   1.6540   18.840   1.8330 1.232000 2.469000 
1 1 1   28    5   44 f   24.070   1.3020   22.060   1.6950   26.080   1.9780 -4.015000 2.605000 
1 1 1   28    5   45 o   18.860   1.2350   19.220   1.7200   18.500   1.7730 0.7273000 2.470000 
1 1 1   28    5   46 o   20.680   1.0960   20.410   1.5120   20.950   1.5870 -0.5395000 2.192000 
1 1 1   28    5   47 o   7.8990   2.1850   6.4340   2.7030   9.3630   3.4320 -2.929000 4.369000 
1 1 1   28    5   48 o   4.3670   1.5040   4.2920   2.0910   4.4420   2.1640 -0.1500000 3.009000 
1 1 1   28    5   49 o   37.090   0.7303   36.400   1.1530   37.770   0.8961 -1.375000 1.461000 
1 1 1   28    5   50 o   5.4810   1.8270   5.6690   2.7320   5.2930   2.4270 0.3763000 3.655000 
1 1 1   28    5   51 o   12.670   1.9370   13.120   2.9540   12.210   2.5070 0.9156000 3.874000 
1 1 1   28    5   52 o   20.070   1.1270   20.090   1.6710   20.050   1.5120 0.3974000E-01 2.254000 
1 1 1   28    5   53 o   18.120   1.2300   19.830   1.6810   16.410   1.7970 3.418000 2.461000 
1 1 1   28    5   54 o   4.3010   1.4820   4.4420   2.1670   4.1590   2.0210 0.2831000 2.963000 
1 1 1   28    5   55 o   16.450   1.3710   16.970   2.2030   15.930   1.6320 1.047000 2.741000 
1 1 1   28    5   56 o   13.260   1.5740   14.030   2.2300   12.490   2.2220 1.533000 3.148000 
1 1 1   28    5   57 o   11.390   1.7360   13.330   2.2920   9.4480   2.6080 3.879000 3.472000 
1 1 1   28    6    0 o  166.700   1.1100  166.700   1.1100  166.700   1.1100 0.000000 0.000000 
1 1 1   28    6    1 o  196.200   0.9073  196.500   1.2850  196.000   1.2810 0.4937000 1.815000 
1 1 1   28    6    2 o  135.900   0.6653  136.900   0.9486  134.900   0.9330 2.004000 1.331000 
1 1 1   28    6    3 o  127.000   0.6334  127.300   0.8974  126.800   0.8941 0.5061000 1.267000 
1 1 1   28    6    4 o   28.290   0.9199   27.440   1.3000   29.140   1.3020 -1.700000 1.840000 
1 1 1   28    6    5 o   68.180   0.5182   68.420   0.7321   67.940   0.7335 0.4771000 1.036000 
1 1 1   28    6    6 o  196.200   0.9061  196.300   1.2820  196.000   1.2810 0.3958000 1.812000 
1 1 1   28    6    7 o   91.760   0.6233   91.480   0.8790   92.040   0.8839 -0.5617000 1.247000 
1 1 1   28    6    8 o   41.640   0.6715   41.280   0.9355   42.010   0.9636 -0.7282000 1.343000 
1 1 1   28    6    9 o   80.540   0.5192   80.910   0.7314   80.170   0.7371 0.7385000 1.038000 
1 1 1   28    6   10 o  164.700   0.7743  164.100   1.0900  165.200   1.1000 -1.113000 1.549000 
1 1 1   28    6   11 o   81.180   0.5065   80.450   0.7110   81.920   0.7217 -1.475000 1.013000 
1 1 1   28    6   12 o   76.160   0.5011   76.480   0.7088   75.830   0.7084 0.6495000 1.002000 
1 1 1   28    6   13 o   76.130   0.4988   75.940   0.7108   76.330   0.7001 -0.3967000 0.9977000 
1 1 1   28    6   14 o   59.750   0.5073   59.780   0.7118   59.720   0.7231 0.5595000E-01 1.015000 
1 1 1   28    6   15 o   28.210   0.8219   28.300   1.1260   28.130   1.1970 0.1776000 1.644000 
1 1 1   28    6   16 o   34.650   0.7051   34.950   0.9846   34.350   1.0100 0.5918000 1.410000 
1 1 1   28    6   17 o   93.160   0.5167   92.920   0.7296   93.410   0.7318 -0.4982000 1.033000 
1 1 1   28    6   18 o   57.860   0.5025   58.420   0.7076   57.290   0.7137 1.126000 1.005000 
1 1 1   28    6   19 f   72.480   0.4787   72.260   0.6759   72.710   0.6781 -0.4414000 0.9574000 
1 1 1   28    6   20 o   71.570   0.4768   70.660   0.6696   72.470   0.6790 -1.806000 0.9537000 
1 1 1   28    6   21 o  124.800   0.6104  124.000   0.8588  125.600   0.8675 -1.554000 1.221000 
1 1 1   28    6   22 o   20.320   1.1470   22.170   1.5360   18.470   1.7030 3.704000 2.294000 
1 1 1   28    6   23 o   50.740   0.6988   51.970   1.1000   49.520   0.8626 2.440000 1.398000 
1 1 1   28    6   24 o   77.180   0.5206   77.460   0.6822   76.900   0.7865 0.5544000 1.041000 
1 1 1   28    6   25 o   76.500   0.4842   76.170   0.6811   76.830   0.6885 -0.6550000 0.9685000 
1 1 1   28    6   26 o   27.030   0.8296   28.550   1.1180   25.520   1.2260 3.032000 1.659000 
1 1 1   28    6   27 o   43.220   0.5760   43.240   0.8021   43.210   0.8269 0.3086000E-01 1.152000 
1 1 1   28    6   28 f   46.090   0.5516   45.520   0.7745   46.660   0.7856 -1.142000 1.103000 
1 1 1   28    6   29 o   21.940   1.2970   21.910   1.7400   21.980   1.9250 -0.7339000E-01 2.595000 
1 1 1   28    6   30 o   38.450   0.6212   38.390   0.8658   38.520   0.8911 -0.1310000 1.242000 
1 1 1   28    6   31 o  114.100   0.5849  114.500   0.8302  113.700   0.8242 0.7270000 1.170000 
1 1 1   28    6   32 o   35.770   0.6959   35.110   1.0190   36.420   0.9480 -1.313000 1.392000 
1 1 1   28    6   33 o   42.320   0.6110   43.110   0.8263   41.540   0.9003 1.567000 1.222000 
1 1 1   28    6   34 o   28.170   0.8399   28.190   1.1760   28.140   1.1990 0.4727000E-01 1.680000 
1 1 1   28    6   35 o   35.150   0.6776   35.690   0.9793   34.600   0.9366 1.096000 1.355000 
1 1 1   28    6   36 o   23.320   1.0200   23.770   1.4640   22.870   1.4220 0.9016000 2.041000 
1 1 1   28    6   37 o   44.180   0.6618   43.920   0.8563   44.450   1.0090 -0.5375000 1.324000 
1 1 1   28    6   38 o   35.040   0.7374   34.600   1.0350   35.470   1.0500 -0.8670000 1.475000 
1 1 1   28    6   39 o   21.510   1.1650   21.760   1.5770   21.260   1.7160 0.4980000 2.331000 
1 1 1   28    6   40 o   12.590   1.9540   15.130   2.2870   10.050   3.1680 5.085000 3.907000 
1 1 1   28    6   41 o   35.980   0.7252   36.260   1.0100   35.690   1.0400 0.5709000 1.450000 
1 1 1   28    6   42 o   7.0200   2.0030   5.7240   2.6010   8.3150   3.0470 -2.591000 4.007000 
1 1 1   28    6   43 o   7.2070   2.0270   5.8810   2.6360   8.5330   3.0800 -2.652000 4.054000 
1 1 1   28    6   44 o   28.470   0.8546   28.060   1.1970   28.870   1.2200 -0.8129000 1.709000 
1 1 1   28    6   45 o   30.160   0.7915   30.980   1.0760   29.330   1.1610 1.650000 1.583000 
1 1 1   28    6   46 o   17.670   1.5390   17.140   2.4700   18.190   1.8370 -1.050000 3.078000 
1 1 1   28    6   47 f   11.410   2.1400   12.020   3.1800   10.800   2.8660 1.221000 4.281000 
1 1 1   28    6   48 o   36.130   0.7423   35.440   1.1570   36.830   0.9295 -1.387000 1.485000 
1 1 1   28    6   49 o   35.490   0.8677   37.530   1.4430   33.460   0.9645 4.069000 1.735000 
1 1 1   28    6   50 o   29.460   0.8694   32.160   1.2750   26.750   1.1820 5.410000 1.739000 
1 1 1   28    6   51 o   10.190   2.0510   9.1370   3.0920   11.230   2.6970 -2.097000 4.103000 
1 1 1   28    6   52 o   17.330   1.3520   16.900   2.0330   17.770   1.7840 -0.8667000 2.705000 
1 1 1   28    6   53 o   12.540   1.8330   9.5810   3.1250   15.500   1.9150 -5.915000 3.665000 
1 1 1   28    6   54 o   5.3980   1.7800   5.7030   2.6860   5.0930   2.3380 0.6098000 3.561000 
1 1 1   28    6   55 o   14.410   1.6140   14.500   2.5900   14.330   1.9260 0.1655000 3.228000 
1 1 1   28    6   56 o   22.820   0.9942   23.280   1.5520   22.360   1.2430 0.9222000 1.988000 
1 1 1   28    7    0 o  197.100   1.2880  197.100   1.2880  197.100   1.2880 0.000000 0.000000 
1 1 1   28    7    1 o  143.900   0.6984  143.400   0.9851  144.400   0.9903 -1.004000 1.397000 
1 1 1   28    7    2 o   97.880   0.5464   98.260   0.7741   97.510   0.7715 0.7423000 1.093000 
1 1 1   28    7    3 f   18.270   1.4480   17.370   2.1330   19.180   1.9590 -1.815000 2.896000 
1 1 1   28    7    4 o   51.110   0.6673   51.830   0.9347   50.380   0.9526 1.448000 1.335000 
1 1 1   28    7    5 o   63.250   0.5725   62.210   0.8671   64.300   0.7479 -2.089000 1.145000 
1 1 1   28    7    6 o  142.800   0.6918  143.800   0.9843  141.800   0.9724 2.012000 1.384000 
1 1 1   28    7    7 o   6.0930   1.9250   5.7840   2.6580   6.4010   2.7860 -0.6170000 3.850000 
1 1 1   28    7    8 o  117.200   0.5975  118.100   0.8523  116.300   0.8377 1.758000 1.195000 
1 1 1   28    7    9 f   89.240   0.5243   89.950   0.7508   88.530   0.7320 1.423000 1.049000 
1 1 1   28    7   10 o  141.700   0.6847  141.900   0.9703  141.500   0.9662 0.3149000 1.369000 
1 1 1   28    7   11 o   19.630   1.2540   19.750   1.7450   19.510   1.8010 0.2489000 2.507000 
1 1 1   28    7   12 f   33.850   0.7195   33.010   1.0360   34.700   0.9985 -1.686000 1.439000 
1 1 1   28    7   13 f  139.800   0.6731  139.300   0.9478  140.400   0.9561 -1.077000 1.346000 
1 1 1   28    7   14 o  126.100   0.6230  126.600   0.8851  125.600   0.8771 1.030000 1.246000 
1 1 1   28    7   15 o   26.380   0.8963   26.550   1.2290   26.220   1.3050 0.3292000 1.793000 
1 1 1   28    7   16 o   38.990   0.6322   40.110   0.8635   37.870   0.9237 2.233000 1.264000 
1 1 1   28    7   17 o  150.800   0.7139  149.700   1.0010  151.800   1.0180 -2.162000 1.428000 
1 1 1   28    7   18 o   25.320   0.9029   24.880   1.3090   25.760   1.2440 -0.8861000 1.806000 
1 1 1   28    7   19 o   44.890   0.5659   45.260   0.7923   44.520   0.8083 0.7365000 1.132000 
1 1 1   28    7   20 o   69.270   0.4798   69.610   0.6831   68.930   0.6740 0.6812000 0.9596000 
1 1 1   28    7   21 o   76.700   0.4786   75.530   0.6734   77.870   0.6801 -2.331000 0.9571000 
1 1 1   28    7   22 o   44.810   0.5621   45.510   0.7684   44.100   0.8206 1.413000 1.124000 
1 1 1   28    7   23 o   17.430   1.7720   15.710   2.6180   19.150   2.3890 -3.443000 3.545000 
1 1 1   28    7   24 o   76.100   0.4830   76.810   0.6836   75.380   0.6824 1.433000 0.9659000 
1 1 1   28    7   25 o   80.140   0.4888   79.740   0.6943   80.540   0.6881 -0.8014000 0.9775000 
1 1 1   28    7   26 o   23.460   0.9261   23.380   1.3470   23.540   1.2710 -0.1545000 1.852000 
1 1 1   28    7   27 o   45.040   0.5449   45.620   0.7761   44.460   0.7652 1.166000 1.090000 
1 1 1   28    7   28 o   34.950   0.6626   35.370   0.9531   34.530   0.9208 0.8485000 1.325000 
1 1 1   28    7   29 o   41.950   0.5812   42.250   0.8066   41.640   0.8371 0.6035000 1.162000 
1 1 1   28    7   30 o   46.080   0.5623   46.270   0.7826   45.890   0.8077 0.3857000 1.125000 
1 1 1   28    7   31 o   52.130   0.5298   51.780   0.7463   52.470   0.7521 -0.6975000 1.060000 
1 1 1   28    7   32 o   25.680   0.9055   25.430   1.3420   25.920   1.2160 -0.4870000 1.811000 
1 1 1   28    7   33 o   48.810   0.6050   49.140   0.8690   48.480   0.8419 0.6631000 1.210000 
1 1 1   28    7   34 o   21.050   1.0550   21.040   1.5580   21.060   1.4220 -0.1693000E-01 2.109000 
1 1 1   28    7   35 o   8.2060   2.1340   7.2890   2.9340   9.1240   3.1000 -1.834000 4.269000 
1 1 1   28    7   36 o   54.780   0.5479   54.170   0.7726   55.400   0.7772 -1.228000 1.096000 
1 1 1   28    7   37 o   68.350   0.5187   67.190   0.7358   69.500   0.7314 -2.307000 1.037000 
1 1 1   28    7   38 o   14.190   1.8210   15.590   2.2350   12.790   2.8750 2.801000 3.641000 
1 1 1   28    7   39 o   25.140   1.0640   24.200   1.5820   26.080   1.4220 -1.885000 2.128000 
1 1 1   28    7   40 o   16.580   1.6370   16.930   2.3450   16.230   2.2850 0.6958000 3.275000 
1 1 1   28    7   41 o   38.630   0.6960   39.550   0.9779   37.710   0.9907 1.838000 1.392000 
1 1 1   28    7   42 f   13.390   1.8100   9.0300   3.0840   17.760   1.8940 -8.729000 3.619000 
1 1 1   28    7   43 o   23.990   1.2210   24.250   1.9080   23.740   1.5230 0.5091000 2.442000 
1 1 1   28    7   44 o   12.680   2.2530   14.420   3.1010   10.930   3.2700 3.497000 4.507000 
1 1 1   28    7   45 o   39.780   0.7376   39.100   1.1790   40.450   0.8860 -1.348000 1.475000 
1 1 1   28    7   46 f   26.110   1.0650   24.410   1.7540   27.810   1.2080 -3.403000 2.130000 
1 1 1   28    7   47 o   23.100   1.0490   24.670   1.4320   21.530   1.5320 3.141000 2.097000 
1 1 1   28    7   48 o   17.540   1.3940   14.880   2.2990   20.200   1.5790 -5.324000 2.789000 
1 1 1   28    7   49 o   4.1300   2.0360  ?   ?    4.1300   2.0360      ?      ? 
1 1 1   28    7   50 f   22.420   1.2790   26.610   1.9460   18.240   1.6610 8.365000 2.559000 
1 1 1   28    7   51 o   26.110   0.8841   26.170   1.3090   26.050   1.1880 0.1210000 1.768000 
1 1 1   28    7   52 o   18.480   1.4330   17.980   2.2760   18.980   1.7420 -1.001000 2.866000 
1 1 1   28    7   53 o   11.630   2.2760   12.810   3.6500   10.460   2.7200 2.349000 4.552000 
1 1 1   28    7   54 o   5.2570   1.7340   5.1540   2.4840   5.3590   2.4190 -0.2046000 3.467000 
1 1 1   28    7   55 o   19.390   1.0490   19.370   1.5070   19.410   1.4610 -0.3354000E-01 2.099000 
1 1 1   28    7   56 o   15.950   1.2360   15.030   1.8720   16.870   1.6150 -1.840000 2.472000 
1 1 1   28    8    0 o  103.400   0.7987  103.400   0.7987  103.400   0.7987 0.000000 0.000000 
1 1 1   28    8    1 o   68.800   0.5228   69.470   0.7454   68.130   0.7332 1.340000 1.046000 
1 1 1   28    8    2 o   91.990   0.6225   93.230   0.8875   90.750   0.8732 2.484000 1.245000 
1 1 1   28    8    3 o  222.200   1.0170  221.800   1.4360  222.600   1.4400 -0.7164000 2.034000 
1 1 1   28    8    4 o  105.000   0.6130  106.300   0.8115  103.700   0.9191 2.659000 1.226000 
1 1 1   28    8    5 o  105.400   0.5696  105.500   0.8091  105.400   0.8020 0.1666000 1.139000 
1 1 1   28    8    6 o   87.840   0.5248   88.380   0.7455   87.310   0.7389 1.069000 1.050000 
1 1 1   28    8    7 o  137.800   0.6710  138.700   0.9558  136.900   0.9421 1.811000 1.342000 
1 1 1   28    8    8 o  180.600   0.8408  181.600   1.1940  179.700   1.1840 1.867000 1.682000 
1 1 1   28    8    9 o   53.970   0.5589   54.130   0.8013   53.810   0.7793 0.3263000 1.118000 
1 1 1   28    8   10 o   82.350   0.5159   83.400   0.7376   81.300   0.7216 2.105000 1.032000 
1 1 1   28    8   11 o   86.660   0.5182   87.130   0.7428   86.190   0.7227 0.9388000 1.036000 
1 1 1   28    8   12 o   56.760   0.5351   56.750   0.7540   56.760   0.7594 -0.1339000E-01 1.070000 
1 1 1   28    8   13 o   75.820   0.5026   76.000   0.7082   75.650   0.7134 0.3481000 1.005000 
1 1 1   28    8   14 o  126.700   0.6238  126.700   0.8830  126.700   0.8812 -0.1289000E-02 1.248000 
1 1 1   28    8   15 o   73.890   0.4936   73.310   0.6876   74.470   0.7085 -1.160000 0.9873000 
1 1 1   28    8   16 o   81.660   0.4986   80.960   0.7012   82.360   0.7089 -1.395000 0.9971000 
1 1 1   28    8   17 o   93.120   0.5185   92.210   0.7256   94.020   0.7408 -1.809000 1.037000 
1 1 1   28    8   18 o   20.880   1.1030   20.370   1.6190   21.400   1.4990 -1.027000 2.206000 
1 1 1   28    8   19 f   46.890   0.5503   46.760   0.7781   47.020   0.7782 -0.2588000 1.101000 
1 1 1   28    8   20 o   19.780   1.1150   21.460   1.4430   18.100   1.7010 3.360000 2.231000 
1 1 1   28    8   21 o   54.980   0.5034   55.200   0.6988   54.760   0.7248 0.4396000 1.007000 
1 1 1   28    8   22 o   42.490   0.6625   41.130   0.9323   43.850   0.9414 -2.717000 1.325000 
1 1 1   28    8   23 o   45.910   0.7792   47.630   1.0440   44.180   1.1570 3.444000 1.558000 
1 1 1   28    8   24 o   85.840   0.4980   85.610   0.6996   86.070   0.7089 -0.4560000 0.9960000 
1 1 1   28    8   25 o   28.790   0.8042   28.020   1.1470   29.570   1.1270 -1.553000 1.608000 
1 1 1   28    8   26 o   31.750   0.7330   29.710   1.0850   33.790   0.9861 -4.079000 1.466000 
1 1 1   28    8   27 o   50.180   0.5266   49.950   0.7411   50.410   0.7484 -0.4644000 1.053000 
1 1 1   28    8   28 o   31.140   0.7960   31.660   1.0360   30.620   1.2090 1.044000 1.592000 
1 1 1   28    8   29 o   23.400   0.9326   23.030   1.4000   23.780   1.2320 -0.7499000 1.865000 
1 1 1   28    8   30 o   25.830   0.8510   26.210   1.2550   25.440   1.1500 0.7782000 1.702000 
1 1 1   28    8   31 o   50.750   0.5209   51.240   0.7601   50.270   0.7123 0.9749000 1.042000 
1 1 1   28    8   32 f   16.890   1.4680   18.830   1.7570   14.960   2.3530 3.878000 2.936000 
1 1 1   28    8   33 o   70.260   0.4999   70.420   0.6988   70.090   0.7151 0.3315000 0.9998000 
1 1 1   28    8   34 o   28.160   0.8620   29.110   1.1640   27.220   1.2710 1.897000 1.724000 
1 1 1   28    8   35 o   35.540   0.7213   34.780   1.0380   36.290   1.0010 -1.504000 1.443000 
1 1 1   28    8   36 f   58.720   0.5342   59.400   0.7468   58.040   0.7641 1.357000 1.068000 
1 1 1   28    8   37 f   60.360   0.5370   59.810   0.7631   60.920   0.7557 -1.112000 1.074000 
1 1 1   28    8   38 o   26.440   0.9452   26.020   1.3420   26.860   1.3310 -0.8423000 1.890000 
1 1 1   28    8   39 o   36.140   0.7318   35.920   1.0140   36.350   1.0550 -0.4282000 1.464000 
1 1 1   28    8   40 o   27.980   1.0710   27.750   1.6710   28.220   1.3400 -0.4709000 2.142000 
1 1 1   28    8   41 o   14.640   2.0180   11.330   3.5300   17.950   1.9560 -6.619000 4.036000 
1 1 1   28    8   42 o   24.320   1.1800   24.700   1.8700   23.930   1.4400 0.7732000 2.360000 
1 1 1   28    8   43 o   16.640   1.7730   19.660   2.2870   13.630   2.7110 6.038000 3.546000 
1 1 1   28    8   44 o   19.780   1.3120   21.430   1.8290   18.130   1.8820 3.294000 2.625000 
1 1 1   28    8   45 o   41.830   0.6601   40.920   0.9939   42.740   0.8691 -1.817000 1.320000 
1 1 1   28    8   46 o   38.640   0.6873   36.640   1.0500   40.650   0.8869 -4.017000 1.375000 
1 1 1   28    8   47 o   20.210   1.2840   19.710   2.0280   20.710   1.5750 -0.9987000 2.568000 
1 1 1   28    8   48 o   17.840   1.3460   19.460   1.7980   16.210   2.0050 3.251000 2.693000 
1 1 1   28    8   49 o   7.2110   2.0970   7.8190   3.1730   6.6020   2.7420 1.218000 4.194000 
1 1 1   28    8   50 o   5.6000   1.8170   5.6810   2.6500   5.5200   2.4850 0.1611000 3.633000 
1 1 1   28    8   51 o   8.1290   2.0800   10.640   3.3090   5.6130   2.5230 5.030000 4.161000 
1 1 1   28    8   52 o   6.5580   2.0230   6.6290   2.9210   6.4870   2.8000 0.1416000 4.046000 
1 1 1   28    8   53 o   8.1180   2.1800   8.4400   3.2530   7.7960   2.9030 0.6441000 4.359000 
1 1 1   28    8   54 o   7.9580   2.0200   8.3570   2.9300   7.5600   2.7820 0.7970000 4.041000 
1 1 1   28    8   55 o   19.090   1.0900   18.530   1.5990   19.650   1.4810 -1.116000 2.180000 
1 1 1   28    8   56 o   6.7590   1.8440   8.1610   2.7850   5.3570   2.4170 2.804000 3.687000 
1 1 1   28    9    0 o   96.020   0.7773   96.020   0.7773   96.020   0.7773 0.000000 0.000000 
1 1 1   28    9    1 o  101.400   0.5618  101.900   0.7969  101.000   0.7921 0.8896000 1.124000 
1 1 1   28    9    2 o   74.260   0.5307   74.360   0.7568   74.150   0.7444 0.2085000 1.061000 
1 1 1   28    9    3 o  176.100   0.8231  175.300   1.1580  176.900   1.1700 -1.621000 1.646000 
1 1 1   28    9    4 o   98.810   0.5520   99.070   0.7798   98.560   0.7815 0.5088000 1.104000 
1 1 1   28    9    5 o   57.570   0.5546   57.720   0.7924   57.430   0.7762 0.2910000 1.109000 
1 1 1   28    9    6 o   16.150   1.6090   15.700   2.3590   16.600   2.1890 -0.9029000 3.218000 
1 1 1   28    9    7 o  152.900   0.7285  152.200   1.0270  153.600   1.0330 -1.351000 1.457000 
1 1 1   28    9    8 o  172.300   0.8056  172.000   1.1380  172.500   1.1410 -0.5162000 1.611000 
1 1 1   28    9    9 o   50.740   0.5710   51.410   0.8040   50.080   0.8111 1.324000 1.142000 
1 1 1   28    9   10 o   29.390   0.8565   30.040   1.2090   28.730   1.2140 1.302000 1.713000 
1 1 1   28    9   11 o   81.980   0.5062   81.490   0.7184   82.470   0.7134 -0.9742000 1.012000 
1 1 1   28    9   12 f  114.500   0.5867  114.300   0.8303  114.700   0.8293 -0.3913000 1.173000 
1 1 1   28    9   13 o  105.600   0.5570  106.000   0.7883  105.300   0.7872 0.7900000 1.114000 
1 1 1   28    9   14 o  103.100   0.5479  103.200   0.7714  103.100   0.7784 0.5615000E-01 1.096000 
1 1 1   28    9   15 o   80.320   0.5033   80.390   0.7150   80.250   0.7085 0.1401000 1.007000 
1 1 1   28    9   16 o   65.590   0.4946   65.900   0.6943   65.270   0.7045 0.6290000 0.9891000 
1 1 1   28    9   17 o   57.010   0.5108   56.820   0.7121   57.210   0.7326 -0.3970000 1.022000 
1 1 1   28    9   18 o   18.060   1.5160   16.650   2.3220   19.480   1.9490 -2.827000 3.032000 
1 1 1   28    9   19 o   39.240   0.6038   39.660   0.8215   38.810   0.8852 0.8443000 1.208000 
1 1 1   28    9   20 o   66.110   0.4828   66.000   0.6836   66.230   0.6820 -0.2329000 0.9656000 
1 1 1   28    9   21 o   83.120   0.5326   84.710   0.7047   81.530   0.7987 3.176000 1.065000 
1 1 1   28    9   22 o   32.410   0.7307   33.510   0.9970   31.310   1.0690 2.202000 1.461000 
1 1 1   28    9   23 o   71.090   0.4914   71.230   0.6918   70.950   0.6980 0.2801000 0.9827000 
1 1 1   28    9   24 o  117.000   0.5871  117.200   0.8302  116.800   0.8302 0.3997000 1.174000 
1 1 1   28    9   25 o   21.400   1.0270   21.430   1.4450   21.380   1.4600 0.4510000E-01 2.054000 
1 1 1   28    9   26 o   17.640   1.1510   18.100   1.6770   17.180   1.5770 0.9177000 2.302000 
1 1 1   28    9   27 o   67.060   0.4632   67.410   0.6917   66.710   0.6163 0.6990000 0.9264000 
1 1 1   28    9   28 o   33.870   0.6800   35.200   0.9483   32.540   0.9747 2.661000 1.360000 
1 1 1   28    9   29 f   67.650   0.4928   68.180   0.6883   67.110   0.7054 1.072000 0.9856000 
1 1 1   28    9   30 o   40.320   0.7380   40.730   0.8582   39.910   1.2010 0.8158000 1.476000 
1 1 1   28    9   31 o   81.240   0.5548   81.350   0.7233   81.130   0.8416 0.2126000 1.110000 
1 1 1   28    9   32 o   7.1400   2.1150   6.5380   2.8710   7.7420   3.1070 -1.204000 4.231000 
1 1 1   28    9   33 o   51.740   0.5435   50.590   0.7585   52.900   0.7785 -2.311000 1.087000 
1 1 1   28    9   34 o   47.980   0.5760   48.230   0.8098   47.730   0.8194 0.5056000 1.152000 
1 1 1   28    9   35 o   19.820   1.1980   20.480   1.5900   19.160   1.7930 1.315000 2.397000 
1 1 1   28    9   36 o   47.540   0.5872   48.390   0.8058   46.680   0.8543 1.705000 1.174000 
1 1 1   28    9   37 o   34.750   0.8412   35.200   1.2810   34.300   1.0900 0.8975000 1.682000 
1 1 1   28    9   38 o   17.690   1.6130   17.000   2.5970   18.390   1.9130 -1.386000 3.226000 
1 1 1   28    9   39 f   31.140   0.9665   30.730   1.5430   31.550   1.1640 -0.8244000 1.933000 
1 1 1   28    9   40 o   15.100   1.9800   15.410   3.0600   14.800   2.5140 0.6063000 3.960000 
1 1 1   28    9   41 o   6.7380   2.0570   6.5550   2.9130   6.9200   2.9060 -0.3651000 4.114000 
1 1 1   28    9   42 o   27.380   0.9745   26.540   1.4920   28.230   1.2540 -1.692000 1.949000 
1 1 1   28    9   43 o   12.920   2.1730   13.780   2.9440   12.070   3.1980 1.713000 4.346000 
1 1 1   28    9   44 o   22.630   1.2430   23.300   1.9340   21.950   1.5610 1.353000 2.486000 
1 1 1   28    9   45 o   38.180   0.7175   37.360   1.0750   38.990   0.9507 -1.630000 1.435000 
1 1 1   28    9   46 o   27.960   0.8965   27.360   1.3500   28.560   1.1800 -1.204000 1.793000 
1 1 1   28    9   47 o   30.720   0.8026   29.660   1.2200   31.790   1.0430 -2.140000 1.605000 
1 1 1   28    9   48 o   11.000   2.0530   9.8950   3.0980   12.100   2.6960 -2.205000 4.107000 
1 1 1   28    9   49 o   28.280   0.9127   31.540   1.3470   25.020   1.2320 6.519000 1.825000 
1 1 1   28    9   50 o   5.6420   1.7940   4.7910   2.3400   6.4940   2.7200 -1.703000 3.588000 
1 1 1   28    9   51 o   8.7070   2.0510   6.8240   2.9690   10.590   2.8290 -3.766000 4.101000 
1 1 1   28    9   52 o   14.990   1.7460   14.840   2.5670   15.140   2.3670 -0.2951000 3.492000 
1 1 1   28    9   53 f   9.6700   1.9820   7.5050   2.9330   11.840   2.6650 -4.331000 3.963000 
1 1 1   28    9   54 f   10.140   1.8810   7.8280   2.9290   12.460   2.3610 -4.632000 3.763000 
1 1 1   28    9   55 o   11.760   1.7950   13.710   2.2700   9.8010   2.7800 3.909000 3.589000 
1 1 1   28    9   56 o   4.7450   1.5810   5.3480   2.4300   4.1420   2.0230 1.207000 3.162000 
1 1 1   28   10    0 o   63.160   0.7437   63.160   0.7437   63.160   0.7437 0.000000 0.000000 
1 1 1   28   10    1 o   10.150   2.2370   11.690   3.0990   8.6100   3.2260 3.078000 4.474000 
1 1 1   28   10    2 o  116.300   0.5986  116.600   0.8515  115.900   0.8415 0.7025000 1.197000 
1 1 1   28   10    3 o   58.410   0.5586   58.050   0.8025   58.760   0.7774 -0.7087000 1.117000 
1 1 1   28   10    4 o   39.100   0.6941   39.600   0.9591   38.600   1.0040 1.007000 1.388000 
1 1 1   28   10    5 o   32.040   0.8274   30.560   1.2070   33.520   1.1320 -2.959000 1.655000 
1 1 1   28   10    6 o   29.120   0.8911   29.950   1.2320   28.280   1.2880 1.669000 1.782000 
1 1 1   28   10    7 f   61.580   0.5324   61.440   0.7754   61.710   0.7298 -0.2740000 1.065000 
1 1 1   28   10    8 o  105.500   0.5589  105.300   0.7861  105.800   0.7948 -0.4343000 1.118000 
1 1 1   28   10    9 o   43.900   0.5999   44.860   0.8249   42.930   0.8713 1.931000 1.200000 
1 1 1   28   10   10 o   94.060   0.5298   93.730   0.7426   94.380   0.7558 -0.6478000 1.060000 
1 1 1   28   10   11 o   63.320   0.5108   62.060   0.7253   64.580   0.7194 -2.512000 1.022000 
1 1 1   28   10   12 o   55.910   0.5286   55.410   0.7458   56.410   0.7494 -1.000000 1.057000 
1 1 1   28   10   13 o   34.800   0.7083   34.280   1.0080   35.320   0.9955 -1.039000 1.417000 
1 1 1   28   10   14 o   73.990   0.4978   74.440   0.7177   73.530   0.6899 0.9138000 0.9956000 
1 1 1   28   10   15 o  107.500   0.5611  107.300   0.7937  107.800   0.7934 -0.4811000 1.122000 
1 1 1   28   10   16 o   65.970   0.4896   65.510   0.6853   66.430   0.6995 -0.9238000 0.9792000 
1 1 1   28   10   17 o   57.660   0.5442   56.420   0.8147   58.900   0.7218 -2.479000 1.088000 
1 1 1   28   10   18 o   29.680   0.7907   28.730   1.1300   30.620   1.1070 -1.892000 1.581000 
1 1 1   28   10   19 o   25.810   0.8781   25.740   1.2450   25.880   1.2390 -0.1320000 1.756000 
1 1 1   28   10   20 o   42.250   0.5859   41.970   0.8421   42.530   0.8148 -0.5550000 1.172000 
1 1 1   28   10   21 o   59.960   0.6373   59.560   0.9648   60.360   0.8328 -0.7995000 1.275000 
1 1 1   28   10   22 o   41.710   0.6443   41.420   0.9800   42.000   0.8368 -0.5811000 1.289000 
1 1 1   28   10   23 o   94.990   0.4987   94.500   0.7420   95.490   0.6665 -0.9936000 0.9974000 
1 1 1   28   10   24 o  101.300   0.5120  101.600   0.7609  101.100   0.6851 0.4971000 1.024000 
1 1 1   28   10   25 o   48.630   0.5468   48.070   0.7578   49.200   0.7884 -1.127000 1.094000 
1 1 1   28   10   26 o   61.980   0.4926   62.280   0.6834   61.680   0.7096 0.6006000 0.9852000 
1 1 1   28   10   27 o   52.800   0.5184   52.750   0.7190   52.850   0.7469 -0.1074000 1.037000 
1 1 1   28   10   28 o   48.850   0.5545   48.410   0.7689   49.290   0.7991 -0.8814000 1.109000 
1 1 1   28   10   29 o   46.480   0.5712   46.340   0.7991   46.620   0.8165 -0.2763000 1.142000 
1 1 1   28   10   30 o   52.620   0.5427   52.620   0.7657   52.610   0.7693 0.6527000E-02 1.085000 
1 1 1   28   10   31 o   60.900   0.5209   61.100   0.7327   60.710   0.7408 0.3908000 1.042000 
1 1 1   28   10   32 o   56.800   0.5290   58.020   0.7303   55.590   0.7655 2.429000 1.058000 
1 1 1   28   10   33 f   29.470   0.8147   30.180   1.0790   28.770   1.2210 1.414000 1.629000 
1 1 1   28   10   34 o   54.270   0.6121   55.140   0.9449   53.410   0.7784 1.725000 1.224000 
1 1 1   28   10   35 o   50.420   0.6355   50.270   0.9809   50.570   0.8082 -0.2971000 1.271000 
1 1 1   28   10   36 o   20.010   1.9080   19.350   3.0160   20.680   2.3370 -1.335000 3.815000 
1 1 1   28   10   37 o   40.580   0.7404   40.520   1.1470   40.640   0.9368 -0.1191000 1.481000 
1 1 1   28   10   38 o   67.460   0.5477   67.820   0.7851   67.090   0.7638 0.7321000 1.095000 
1 1 1   28   10   39 o   42.550   0.7017   42.680   1.0450   42.420   0.9369 0.2630000 1.403000 
1 1 1   28   10   40 o   34.920   0.7962   35.470   1.1510   34.380   1.1000 1.089000 1.592000 
1 1 1   28   10   41 o   25.650   1.0690   25.940   1.5660   25.360   1.4560 0.5807000 2.138000 
1 1 1   28   10   42 o   17.500   1.5920   16.420   2.5230   18.580   1.9430 -2.161000 3.184000 
1 1 1   28   10   43 o   22.670   1.6180   20.660   2.8000   24.670   1.6210 -4.013000 3.236000 
1 1 1   28   10   44 o   12.450   2.0580   11.980   3.1640   12.930   2.6340 -0.9535000 4.117000 
1 1 1   28   10   45 o   17.620   1.4390   17.730   2.1750   17.510   1.8850 0.2192000 2.878000 
1 1 1   28   10   46 o   14.260   1.7760   13.230   2.8270   15.300   2.1520 -2.067000 3.553000 
1 1 1   28   10   47 o   18.430   1.5030   13.650   2.5770   23.210   1.5470 -9.560000 3.006000 
1 1 1   28   10   48 o   16.560   1.6040   15.950   2.5850   17.170   1.9000 -1.217000 3.208000 
1 1 1   28   10   49 o   23.550   1.3280   22.790   2.3170   24.310   1.2990 -1.515000 2.656000 
1 1 1   28   10   50 o   11.430   2.0940   11.340   3.1660   11.510   2.7410 -0.1741000 4.188000 
1 1 1   28   10   51 o   6.3970   1.8980   5.5210   2.4720   7.2740   2.8810 -1.753000 3.796000 
1 1 1   28   10   52 o   23.390   0.9782   23.700   1.2950   23.070   1.4660 0.6258000 1.956000 
1 1 1   28   10   53 o   14.980   1.5050   15.280   2.1700   14.680   2.0860 0.6009000 3.010000 
1 1 1   28   10   54 o   10.630   1.9410   10.360   2.8860   10.890   2.5960 -0.5252000 3.882000 
1 1 1   28   10   55 o   6.7720   1.9410   6.9010   2.7950   6.6430   2.6950 0.2584000 3.883000 
1 1 1   28   10   56 o   11.560   1.7720   10.510   2.6940   12.600   2.3040 -2.091000 3.544000 
1 1 1   28   11    0 o   74.470   0.7475   74.470   0.7475   74.470   0.7475 0.000000 0.000000 
1 1 1   28   11    1 o   53.280   0.5656   52.470   0.8235   54.090   0.7755 -1.627000 1.131000 
1 1 1   28   11    2 o  161.000   0.7635  160.600   1.0770  161.400   1.0820 -0.8634000 1.527000 
1 1 1   28   11    3 o  109.200   0.5814  110.200   0.8245  108.200   0.8199 1.996000 1.163000 
1 1 1   28   11    4 o   21.410   1.2240   21.270   1.7880   21.550   1.6730 -0.2806000 2.449000 
1 1 1   28   11    5 o  119.400   0.6083  118.800   0.8581  119.900   0.8625 -1.139000 1.217000 
1 1 1   28   11    6 o   64.340   0.5275   64.360   0.7397   64.310   0.7522 0.4906000E-01 1.055000 
1 1 1   28   11    7 o   70.820   0.5193   71.430   0.7355   70.210   0.7333 1.215000 1.039000 
1 1 1   28   11    8 o   74.780   0.5124   75.340   0.7280   74.230   0.7212 1.105000 1.025000 
1 1 1   28   11    9 o   76.440   0.5145   77.020   0.7328   75.850   0.7225 1.166000 1.029000 
1 1 1   28   11   10 f  109.900   0.5752  109.800   0.8118  110.100   0.8150 -0.3065000 1.150000 
1 1 1   28   11   11 o  121.000   0.6094  120.800   0.8618  121.100   0.8618 -0.2551000 1.219000 
1 1 1   28   11   12 o   60.280   0.5174   60.760   0.7370   59.800   0.7264 0.9609000 1.035000 
1 1 1   28   11   13 o   24.730   0.9631   25.380   1.3700   24.090   1.3540 1.295000 1.926000 
1 1 1   28   11   14 o   39.590   0.6353   40.130   0.8972   39.050   0.8996 1.085000 1.271000 
1 1 1   28   11   15 o   19.690   1.1730   20.140   1.5990   19.250   1.7160 0.8864000 2.346000 
1 1 1   28   11   16 o   95.690   0.5257   94.440   0.7311   96.940   0.7558 -2.505000 1.051000 
1 1 1   28   11   17 o   70.810   0.4938   70.770   0.6914   70.850   0.7052 -0.8562000E-01 0.9876000 
1 1 1   28   11   18 o   24.770   0.9385   24.640   1.3320   24.900   1.3220 -0.2631000 1.877000 
1 1 1   28   11   19 o   24.100   0.8986   23.640   1.3340   24.550   1.2050 -0.9120000 1.797000 
1 1 1   28   11   20 o   21.350   0.9976   20.330   1.5270   22.360   1.2840 -2.030000 1.995000 
1 1 1   28   11   21 o   35.890   0.8024   36.460   1.0650   35.330   1.2010 1.132000 1.605000 
1 1 1   28   11   22 o   54.360   0.5123   54.710   0.7026   54.010   0.7458 0.7020000 1.025000 
1 1 1   28   11   23 o   17.260   1.3100   17.880   1.7440   16.630   1.9560 1.257000 2.620000 
1 1 1   28   11   24 o   30.470   0.7707   29.750   1.1000   31.190   1.0800 -1.437000 1.541000 
1 1 1   28   11   25 o   65.640   0.4914   65.050   0.6788   66.230   0.7107 -1.178000 0.9828000 
1 1 1   28   11   26 o   67.160   0.5368   66.760   0.7926   67.570   0.7243 -0.8136000 1.074000 
1 1 1   28   11   27 f   77.020   0.5029   76.970   0.7035   77.070   0.7187 -0.9555000E-01 1.006000 
1 1 1   28   11   28 o   91.500   0.5260   91.440   0.7370   91.560   0.7508 -0.1155000 1.052000 
1 1 1   28   11   29 o   50.070   0.5638   51.450   0.7697   48.690   0.8240 2.752000 1.128000 
1 1 1   28   11   30 o   32.900   0.8320   31.910   1.3150   33.890   1.0190 -1.984000 1.664000 
1 1 1   28   11   31 o   79.510   0.7223  ?   ?    79.510   0.7223      ?      ? 
1 1 1   28   11   32 o  112.800   0.6404  113.100   0.9749  112.500   0.8307 0.5866000 1.281000 
1 1 1   28   11   33 o   18.740   1.5330   16.400   2.5810   21.070   1.6560 -4.662000 3.066000 
1 1 1   28   11   34 o   25.330   1.0090   25.930   1.4150   24.740   1.4380 1.191000 2.017000 
1 1 1   28   11   35 o   36.810   0.7652   36.330   1.1590   37.290   0.9993 -0.9673000 1.530000 
1 1 1   28   11   36 o   21.090   1.2670   19.140   1.9900   23.040   1.5700 -3.904000 2.535000 
1 1 1   28   11   37 o   38.260   0.7447   38.560   1.1130   37.960   0.9901 0.5956000 1.489000 
1 1 1   28   11   38 o   58.820   0.5606   59.070   0.8106   58.560   0.7746 0.5024000 1.121000 
1 1 1   28   11   39 o   43.880   0.6855   43.190   1.0210   44.570   0.9149 -1.383000 1.371000 
1 1 1   28   11   40 o   43.810   0.6777   43.320   1.0080   44.290   0.9058 -0.9746000 1.355000 
1 1 1   28   11   41 o   16.090   1.7260   17.630   2.3180   14.550   2.5580 3.075000 3.452000 
1 1 1   28   11   42 o   38.700   0.7559   39.150   1.1220   38.250   1.0130 0.8993000 1.512000 
1 1 1   28   11   43 o   17.870   1.5870   15.560   2.6410   20.180   1.7610 -4.623000 3.174000 
1 1 1   28   11   44 o   12.110   2.1170   12.080   3.1360   12.130   2.8440 -0.4491000E-01 4.234000 
1 1 1   28   11   45 o   29.870   0.8942   28.460   1.3760   31.280   1.1420 -2.816000 1.788000 
1 1 1   28   11   46 o   24.450   1.1340   22.510   1.9060   26.390   1.2290 -3.877000 2.268000 
1 1 1   28   11   47 o   21.130   1.2290   19.420   2.0490   22.830   1.3590 -3.407000 2.458000 
1 1 1   28   11   48 o   7.8070   2.2890   9.0400   3.6410   6.5740   2.7740 2.466000 4.578000 
1 1 1   28   11   49 f   13.740   1.9290   9.8760   3.4010   17.600   1.8210 -7.725000 3.858000 
1 1 1   28   11   50 o   8.9500   2.0690   7.9180   2.9640   9.9810   2.8870 -2.063000 4.137000 
1 1 1   28   11   51 o   14.940   1.5240   15.160   2.0610   14.730   2.2450 0.4244000 3.048000 
1 1 1   28   11   52 o   13.850   1.6810   12.730   2.3950   14.960   2.3600 -2.228000 3.363000 
1 1 1   28   11   53 f   6.6510   1.9450   7.7670   2.9690   5.5350   2.5120 2.232000 3.889000 
1 1 1   28   11   54 o   6.1770   1.8690   5.8540   2.6200   6.5010   2.6670 -0.6473000 3.738000 
1 1 1   28   11   55 o   5.4920   1.7430   6.2970   2.6790   4.6870   2.2290 1.609000 3.485000 
1 1 1   28   11   56 o   20.730   2.3450   20.730   2.3450  ?   ?       ?      ? 
1 1 1   28   12    0 o   14.200   2.4910   14.200   2.4910   14.200   2.4910 0.000000 0.000000 
1 1 1   28   12    1 o   39.510   0.7229   38.970   1.0410   40.060   1.0030 -1.091000 1.446000 
1 1 1   28   12    2 o  112.900   0.5905  112.800   0.8351  113.100   0.8349 -0.3177000 1.181000 
1 1 1   28   12    3 o   35.210   0.7688   34.880   1.0920   35.530   1.0820 -0.6455000 1.538000 
1 1 1   28   12    4 o   56.590   0.5493   56.730   0.7716   56.450   0.7821 0.2729000 1.099000 
1 1 1   28   12    5 o   70.140   0.5172   69.890   0.7251   70.390   0.7377 -0.5064000 1.034000 
1 1 1   28   12    6 o   51.820   0.5640   51.230   0.8118   52.410   0.7833 -1.176000 1.128000 
1 1 1   28   12    7 o  216.000   0.9887  215.400   1.3950  216.600   1.4020 -1.170000 1.977000 
1 1 1   28   12    8 o   41.760   0.6436   41.030   0.9110   42.480   0.9094 -1.452000 1.287000 
1 1 1   28   12    9 o   57.780   0.5263   57.160   0.7369   58.390   0.7516 -1.233000 1.053000 
1 1 1   28   12   10 o  127.400   0.6326  127.600   0.8977  127.200   0.8916 0.4382000 1.265000 
1 1 1   28   12   11 o  101.900   0.5538  101.400   0.7845  102.400   0.7818 -1.056000 1.108000 
1 1 1   28   12   12 o   49.190   0.5778   49.070   0.8286   49.310   0.8056 -0.2359000 1.156000 
1 1 1   28   12   13 o   46.080   0.5746   46.610   0.7965   45.550   0.8283 1.066000 1.149000 
1 1 1   28   12   14 o   55.020   0.4971   54.620   0.7397   55.420   0.6642 -0.8001000 0.9941000 
1 1 1   28   12   15 o   30.130   0.7840   31.920   1.0600   28.340   1.1560 3.579000 1.568000 
1 1 1   28   12   16 o   69.050   0.4982   68.880   0.6957   69.210   0.7133 -0.3235000 0.9964000 
1 1 1   28   12   17 o   52.800   0.5378   52.970   0.7466   52.620   0.7742 0.3559000 1.076000 
1 1 1   28   12   18 o   64.440   0.4989   65.560   0.7036   63.320   0.7074 2.238000 0.9977000 
1 1 1   28   12   19 o   43.120   0.6026   42.720   0.8391   43.520   0.8651 -0.8052000 1.205000 
1 1 1   28   12   20 o   61.740   0.5011   60.430   0.7098   63.040   0.7074 -2.609000 1.002000 
1 1 1   28   12   21 f   6.5130   1.8560   4.4270   2.1530   8.5980   3.0230 -4.171000 3.711000 
1 1 1   28   12   22 o   9.3290   1.9600   11.660   2.6510   6.9990   2.8870 4.660000 3.919000 
1 1 1   28   12   23 o   64.460   0.4883   63.680   0.6798   65.250   0.7012 -1.564000 0.9767000 
1 1 1   28   12   24 o   38.850   0.6262   40.180   0.8561   37.520   0.9140 2.657000 1.252000 
1 1 1   28   12   25 o   83.380   0.5535   84.260   0.8474   82.510   0.7122 1.749000 1.107000 
1 1 1   28   12   26 o   53.880   0.5803   54.000   0.8811   53.750   0.7554 0.2497000 1.161000 
1 1 1   28   12   27 o   36.680   0.7398   36.070   1.1470   37.290   0.9344 -1.220000 1.480000 
1 1 1   28   12   28 o   11.210   2.1540   10.860   3.2710   11.560   2.8030 -0.6999000 4.308000 
1 1 1   28   12   29 o   60.410   0.5677   60.630   0.8587   60.180   0.7428 0.4571000 1.135000 
1 1 1   28   12   30 o   23.120   1.1190   22.570   1.6070   23.670   1.5580 -1.109000 2.239000 
1 1 1   28   12   31 o   86.230   0.5682   86.640   0.7612   85.810   0.8439 0.8353000 1.136000 
1 1 1   28   12   32 o   56.060   0.5563   55.400   0.8055   56.710   0.7675 -1.318000 1.113000 
1 1 1   28   12   33 o   50.170   0.6067   50.230   0.8860   50.110   0.8291 0.1256000 1.213000 
1 1 1   28   12   34 o   42.650   0.6859   41.660   1.0210   43.640   0.9160 -1.980000 1.372000 
1 1 1   28   12   35 o   42.660   0.6576   43.080   0.9649   42.240   0.8938 0.8437000 1.315000 
1 1 1   28   12   36 o   27.910   0.9870   27.340   1.4730   28.470   1.3140 -1.136000 1.974000 
1 1 1   28   12   37 o   37.100   0.7496   37.470   1.0870   36.740   1.0330 0.7322000 1.499000 
1 1 1   28   12   38 o   37.860   0.8090   38.540   1.2590   37.190   1.0160 1.342000 1.618000 
1 1 1   28   12   39 o   25.180   1.1680   23.710   1.6620   26.650   1.6410 -2.938000 2.335000 
1 1 1   28   12   40 o   9.6620   2.3310   9.8950   3.3990   9.4290   3.1920 0.4659000 4.663000 
1 1 1   28   12   41 o   24.920   1.1120   24.120   1.6920   25.720   1.4440 -1.597000 2.224000 
1 1 1   28   12   42 o   33.770   0.8744   33.790   1.2190   33.740   1.2540 0.4581000E-01 1.749000 
1 1 1   28   12   43 o   28.760   0.9486   26.450   1.4870   31.080   1.1780 -4.632000 1.897000 
1 1 1   28   12   44 f   20.950   1.2470   22.440   1.6810   19.450   1.8410 2.992000 2.493000 
1 1 1   28   12   45 o   18.800   1.5250   18.310   2.4840   19.280   1.7700 -0.9750000 3.051000 
1 1 1   28   12   46 o   17.170   2.0660   19.490   2.8330   14.850   3.0090 4.637000 4.132000 
1 1 1   28   12   47 o   13.080   1.9730   11.880   3.2180   14.290   2.2850 -2.414000 3.947000 
1 1 1   28   12   48 o   8.0210   2.0530   9.0100   2.9440   7.0310   2.8620 1.979000 4.106000 
1 1 1   28   12   49 o   12.460   1.9150   14.780   2.5100   10.140   2.8930 4.639000 3.830000 
1 1 1   28   12   50 o   11.950   1.9090   12.470   2.6900   11.420   2.7080 1.051000 3.817000 
1 1 1   28   12   51 o   6.3730   1.8780   8.0100   2.9760   4.7370   2.2920 3.273000 3.756000 
1 1 1   28   12   52 o   10.170   2.2580   10.210   2.8040   10.120   3.5400 0.8983000E-01 4.516000 
1 1 1   28   12   53 o   5.8920   1.8610   5.5070   2.5250   6.2760   2.7330 -0.7690000 3.721000 
1 1 1   28   12   54 o   9.7530   1.9520   7.6080   2.9400   11.900   2.5670 -4.288000 3.903000 
1 1 1   28   12   55 o   5.7600   1.8040   6.7380   2.7930   4.7830   2.2840 1.954000 3.607000 
1 1 1   28   13    0 o   19.220   2.0280   19.220   2.0280   19.220   2.0280 0.000000 0.000000 
1 1 1   28   13    1 o   30.160   0.8706   30.380   1.2380   29.950   1.2250 0.4360000 1.741000 
1 1 1   28   13    2 o   60.170   0.5545   59.710   0.7910   60.620   0.7772 -0.9103000 1.109000 
1 1 1   28   13    3 o  126.700   0.6345  125.800   0.8916  127.600   0.9030 -1.824000 1.269000 
1 1 1   28   13    4 o   38.790   0.7248   38.600   1.0210   38.970   1.0290 -0.3634000 1.450000 
1 1 1   28   13    5 o   43.390   0.6434   42.870   0.9450   43.900   0.8735 -1.029000 1.287000 
1 1 1   28   13    6 f   43.970   0.6366   42.950   0.9217   44.990   0.8784 -2.039000 1.273000 
1 1 1   28   13    7 o   62.680   0.4990   61.810   0.7494   63.550   0.6590 -1.749000 0.9979000 
1 1 1   28   13    8 o   71.110   0.4873   71.360   0.7318   70.860   0.6436 0.4964000 0.9745000 
1 1 1   28   13    9 o   55.970   0.5450   55.310   0.7708   56.620   0.7708 -1.309000 1.090000 
1 1 1   28   13   10 o   36.550   0.7236   35.990   1.0140   37.100   1.0330 -1.108000 1.447000 
1 1 1   28   13   11 o   55.930   0.5495   56.560   0.7792   55.310   0.7751 1.254000 1.099000 
1 1 1   28   13   12 o  145.000   0.6985  145.200   0.9886  144.700   0.9872 0.4678000 1.397000 
1 1 1   28   13   13 o   46.090   0.6011   45.380   0.8458   46.810   0.8545 -1.429000 1.202000 
1 1 1   28   13   14 o   63.870   0.5499   62.820   0.8202   64.930   0.7327 -2.108000 1.100000 
1 1 1   28   13   15 o   85.920   0.5131   86.750   0.7265   85.090   0.7247 1.659000 1.026000 
1 1 1   28   13   16 o   75.160   0.4943   74.330   0.6761   76.000   0.7211 -1.668000 0.9885000 
1 1 1   28   13   17 o   39.310   0.6946   39.680   1.0430   38.940   0.9174 0.7357000 1.389000 
1 1 1   28   13   18 o   47.410   0.6220   47.570   0.9374   47.250   0.8180 0.3130000 1.244000 
1 1 1   28   13   19 o   88.360   0.5961   88.530   0.8533   88.180   0.8326 0.3415000 1.192000 
1 1 1   28   13   20 o   30.880   1.2770  ?   ?    30.880   1.2770      ?      ? 
1 1 1   28   13   21 o   72.310   0.5385   72.570   0.8074   72.060   0.7128 0.5163000 1.077000 
1 1 1   28   13   22 o   46.260   0.5765   46.960   0.8254   45.550   0.8051 1.409000 1.153000 
1 1 1   28   13   23 o   53.080   0.5417   53.090   0.7624   53.080   0.7697 0.1168000E-01 1.083000 
1 1 1   28   13   24 o   37.610   0.6765   38.100   0.9616   37.110   0.9517 0.9930000 1.353000 
1 1 1   28   13   25 o   50.850   0.5543   51.700   0.8066   49.990   0.7604 1.713000 1.109000 
1 1 1   28   13   26 o   26.520   1.1260   26.590   1.3580   26.450   1.7950 0.1465000 2.251000 
1 1 1   28   13   27 o   20.010   1.2510   18.540   1.9650   21.480   1.5480 -2.931000 2.501000 
1 1 1   28   13   28 o   28.080   0.9825   29.380   1.4920   26.780   1.2790 2.599000 1.965000 
1 1 1   28   13   29 o   86.640   0.5286   87.070   0.7618   86.200   0.7331 0.8684000 1.057000 
1 1 1   28   13   30 o   7.6360   3.1210  ?   ?    7.6360   3.1210      ?      ? 
1 1 1   28   13   31 o   27.920   0.9676   27.400   1.4670   28.430   1.2630 -1.028000 1.935000 
1 1 1   28   13   32 o   16.130   1.7060   17.500   2.3860   14.760   2.4390 2.743000 3.412000 
1 1 1   28   13   33 o   34.060   0.8040   33.100   1.1990   35.020   1.0710 -1.921000 1.608000 
1 1 1   28   13   34 o   57.980   0.5648   58.340   0.8179   57.630   0.7790 0.7172000 1.130000 
1 1 1   28   13   35 o   79.380   0.5459   79.270   0.7933   79.490   0.7503 -0.2180000 1.092000 
1 1 1   28   13   36 o   36.310   0.7880   36.540   1.1440   36.090   1.0830 0.4557000 1.576000 
1 1 1   28   13   37 o   32.750   0.8607   33.910   1.2270   31.580   1.2070 2.335000 1.721000 
1 1 1   28   13   38 o   30.520   0.9420   29.700   1.4240   31.330   1.2330 -1.625000 1.884000 
1 1 1   28   13   39 o   25.600   1.1040   23.520   1.7530   27.690   1.3420 -4.168000 2.208000 
1 1 1   28   13   40 o   30.540   0.9092   29.770   1.3860   31.310   1.1780 -1.533000 1.818000 
1 1 1   28   13   41 o   12.680   2.0970   14.120   2.8450   11.230   3.0820 2.891000 4.194000 
1 1 1   28   13   42 o   10.860   2.2570   12.390   3.0510   9.3330   3.3270 3.061000 4.514000 
1 1 1   28   13   43 f   17.220   1.7200   16.000   2.8230   18.440   1.9660 -2.433000 3.440000 
1 1 1   28   13   44 o   23.920   1.1790   24.860   1.7640   22.980   1.5650 1.872000 2.358000 
1 1 1   28   13   45 o   8.2260   2.2470   9.9140   3.4970   6.5380   2.8220 3.376000 4.494000 
1 1 1   28   13   46 o   6.3360   1.8800   7.7880   2.9520   4.8840   2.3280 2.904000 3.760000 
1 1 1   28   13   47 o   9.6060   2.0210   7.7910   2.9550   11.420   2.7590 -3.631000 4.042000 
1 1 1   28   13   48 o   9.5650   2.0510   7.3830   3.0540   11.750   2.7380 -4.363000 4.102000 
1 1 1   28   13   49 o   14.740   1.5960   13.590   2.4910   15.890   1.9940 -2.295000 3.191000 
1 1 1   28   13   50 o   6.1210   1.8480   4.9360   2.3650   7.3060   2.8400 -2.370000 3.695000 
1 1 1   28   13   51 o   16.870   1.5600   15.780   2.1130   17.950   2.2950 -2.169000 3.119000 
1 1 1   28   13   52 o   10.310   2.1110   10.290   2.8720   10.340   3.0940 -0.4741000E-01 4.221000 
1 1 1   28   13   53 f   7.2340   1.9670   5.5930   2.5590   8.8760   2.9890 -3.284000 3.935000 
1 1 1   28   13   54 o   13.010   1.7310   12.520   2.6070   13.490   2.2780 -0.9762000 3.462000 
1 1 1   28   13   55 o   13.670   1.5860   13.030   2.5390   14.310   1.9030 -1.280000 3.173000 
1 1 1   28   14    0 o   83.270   0.7832   83.270   0.7832   83.270   0.7832 0.000000 0.000000 
1 1 1   28   14    1 o  124.800   0.6361  125.300   0.9034  124.200   0.8957 1.010000 1.272000 
1 1 1   28   14    2 o   17.210   1.6340   15.810   2.5040   18.610   2.1000 -2.791000 3.268000 
1 1 1   28   14    3 o   83.310   0.5348   83.140   0.7508   83.480   0.7617 -0.3342000 1.070000 
1 1 1   28   14    4 o   81.040   0.5393   80.950   0.7697   81.130   0.7556 -0.1790000 1.079000 
1 1 1   28   14    5 o  165.300   0.7822  165.700   1.1100  164.800   1.1020 0.8645000 1.564000 
1 1 1   28   14    6 o   45.640   0.6482   45.940   0.9090   45.340   0.9242 0.5978000 1.296000 
1 1 1   28   14    7 f   35.440   0.7849   36.010   1.1150   34.880   1.1050 1.134000 1.570000 
1 1 1   28   14    8 o   47.840   0.6268   47.270   0.9130   48.420   0.8591 -1.146000 1.254000 
1 1 1   28   14    9 o   28.300   0.9415   26.890   1.3580   29.700   1.3040 -2.810000 1.883000 
1 1 1   28   14   10 o   46.810   0.6216   46.650   0.8807   46.970   0.8774 -0.3207000 1.243000 
1 1 1   28   14   11 o   92.410   0.5407   91.720   0.7673   93.090   0.7621 -1.370000 1.081000 
1 1 1   28   14   12 o  167.000   0.7871  166.600   1.1120  167.500   1.1140 -0.8817000 1.574000 
1 1 1   28   14   13 f   50.790   0.5910   51.330   0.8395   50.250   0.8320 1.079000 1.182000 
1 1 1   28   14   14 o   43.730   0.6333   43.720   0.8914   43.750   0.8998 -0.3720000E-01 1.267000 
1 1 1   28   14   15 f   26.440   0.9420   26.280   1.3890   26.600   1.2730 -0.3239000 1.884000 
1 1 1   28   14   16 o  104.100   0.5587  104.100   0.7933  104.100   0.7868 0.4546000E-01 1.117000 
1 1 1   28   14   17 o   5.2890   1.8020   5.4100   2.5990   5.1680   2.4980 0.2430000 3.605000 
1 1 1   28   14   18 o   33.940   0.9200   32.430   1.5290   35.450   1.0230 -3.021000 1.840000 
1 1 1   28   14   19 o   34.610   0.8072   33.860   1.3030   35.360   0.9525 -1.504000 1.614000 
1 1 1   28   14   20 o   37.790   0.6800   36.890   0.9785   38.680   0.9444 -1.789000 1.360000 
1 1 1   28   14   21 o   83.760   0.5021   83.710   0.7156   83.800   0.7044 -0.8971000E-01 1.004000 
1 1 1   28   14   22 o   31.380   0.7930   31.650   1.1190   31.100   1.1240 0.5516000 1.586000 
1 1 1   28   14   23 o   7.1780   2.0710   7.2230   2.9490   7.1330   2.9090 0.8979000E-01 4.143000 
1 1 1   28   14   24 o   7.6180   2.0920   6.8330   2.9160   8.4030   3.0010 -1.569000 4.184000 
1 1 1   28   14   25 o   46.380   0.5980   47.070   0.8524   45.690   0.8388 1.381000 1.196000 
1 1 1   28   14   26 o   22.710   1.0880   22.560   1.6540   22.850   1.4140 -0.2890000 2.176000 
1 1 1   28   14   27 o   21.230   1.1360   22.680   1.5920   19.770   1.6220 2.909000 2.273000 
1 1 1   28   14   28 o   10.010   2.1690   10.050   3.1780   9.9710   2.9520 0.7560000E-01 4.338000 
1 1 1   28   14   29 o   11.940   2.0300   13.800   2.6980   10.090   3.0330 3.709000 4.059000 
1 1 1   28   14   30 o   41.980   0.7032   41.000   1.1030   42.970   0.8721 -1.964000 1.406000 
1 1 1   28   14   31 o   22.660   1.1380   22.380   1.6980   22.940   1.5160 -0.5615000 2.276000 
1 1 1   28   14   32 o   39.550   0.7127   40.130   1.0370   38.960   0.9775 1.169000 1.425000 
1 1 1   28   14   33 o   10.160   2.2120   8.5160   3.2160   11.810   3.0380 -3.290000 4.424000 
1 1 1   28   14   34 o   36.740   0.7811   36.510   1.1270   36.960   1.0820 -0.4498000 1.562000 
1 1 1   28   14   35 f   11.620   2.2260   12.140   3.2430   11.100   3.0500 1.036000 4.452000 
1 1 1   28   14   36 o   20.380   1.3470   21.000   1.8670   19.750   1.9430 1.248000 2.695000 
1 1 1   28   14   37 o   21.440   1.2640   23.700   1.7020   19.180   1.8680 4.520000 2.527000 
1 1 1   28   14   38 o   14.960   1.9100   16.490   2.5060   13.430   2.8830 3.054000 3.820000 
1 1 1   28   14   39 o   10.380   2.2820   9.4820   3.3390   11.280   3.1100 -1.793000 4.563000 
1 1 1   28   14   40 o   20.170   1.3440   20.330   1.9990   20.020   1.7980 0.3131000 2.688000 
1 1 1   28   14   41 o   36.800   0.9287   40.320   1.2350   33.290   1.3870 7.028000 1.857000 
1 1 1   28   14   42 o   7.6830   2.0000   4.4240   2.2200   10.940   3.3270 -6.517000 3.999000 
1 1 1   28   14   43 o   34.350   0.8620   34.120   1.3320   34.590   1.0950 -0.4647000 1.724000 
1 1 1   28   14   44 o   17.930   1.6090   16.770   2.6300   19.090   1.8530 -2.320000 3.217000 
1 1 1   28   14   45 o   22.620   1.1760   24.660   1.4190   20.570   1.8770 4.088000 2.353000 
1 1 1   28   14   46 o   7.9730   2.0070   6.2350   2.7060   9.7110   2.9650 -3.476000 4.014000 
1 1 1   28   14   47 o   28.840   0.8996   27.900   1.4050   29.790   1.1240 -1.891000 1.799000 
1 1 1   28   14   48 o   10.340   1.9310   7.3640   2.9520   13.320   2.4890 -5.955000 3.862000 
1 1 1   28   14   49 o   11.460   1.9750   9.8340   3.0080   13.090   2.5600 -3.252000 3.950000 
1 1 1   28   14   50 o   9.8730   2.1560   11.520   2.8930   8.2250   3.1960 3.297000 4.311000 
1 1 1   28   14   51 o   19.990   1.3470   15.180   2.2730   24.800   1.4470 -9.625000 2.694000 
1 1 1   28   14   52 o   6.9640   1.9900   8.0460   2.9760   5.8820   2.6440 2.163000 3.981000 
1 1 1   28   14   53 o   7.1270   1.9790   7.7460   2.9440   6.5080   2.6460 1.239000 3.959000 
1 1 1   28   14   54 o   6.7810   1.8020   4.7780   2.2910   8.7850   2.7810 -4.007000 3.603000 
1 1 1   28   14   55 o   12.570   1.7260   12.100   2.6800   13.030   2.1770 -0.9367000 3.453000 
1 1 1   28   15    0 o   24.310   1.5930   24.310   1.5930   24.310   1.5930 0.000000 0.000000 
1 1 1   28   15    1 o   96.940   0.5608   97.790   0.8049   96.090   0.7810 1.704000 1.122000 
1 1 1   28   15    2 o   8.5960   2.2430   7.1440   3.0390   10.050   3.2980 -2.903000 4.485000 
1 1 1   28   15    3 o   90.440   0.5411   90.250   0.7684   90.630   0.7619 -0.3787000 1.082000 
1 1 1   28   15    4 o   43.040   0.6859   42.160   0.9652   43.920   0.9749 -1.761000 1.372000 
1 1 1   28   15    5 o   58.030   0.6217   59.520   0.9521   56.540   0.7998 2.982000 1.243000 
1 1 1   28   15    6 o   66.080   0.5439   66.540   0.7661   65.620   0.7724 0.9209000 1.088000 
1 1 1   28   15    7 o  133.900   0.6630  134.000   0.9386  133.800   0.9366 0.2365000 1.326000 
1 1 1   28   15    8 o   79.100   0.5297   78.990   0.7562   79.210   0.7420 -0.2280000 1.059000 
1 1 1   28   15    9 o   19.070   1.4480   16.320   2.3350   21.830   1.7130 -5.507000 2.896000 
1 1 1   28   15   10 o   51.550   0.5965   52.360   0.8414   50.730   0.8458 1.635000 1.193000 
1 1 1   28   15   11 o   81.080   0.5306   81.990   0.7574   80.180   0.7432 1.811000 1.061000 
1 1 1   28   15   12 o  157.000   0.7489  156.900   1.0590  157.000   1.0590 -0.1816000 1.498000 
1 1 1   28   15   13 o   51.630   0.5801   51.090   0.8169   52.170   0.8239 -1.077000 1.160000 
1 1 1   28   15   14 o   36.850   0.7363   37.080   1.0530   36.610   1.0290 0.4680000 1.473000 
1 1 1   28   15   15 o   38.240   0.6913   38.080   1.0140   38.410   0.9393 -0.3331000 1.383000 
1 1 1   28   15   16 o   47.500   0.6935   46.680   1.0090   48.320   0.9511 -1.642000 1.387000 
1 1 1   28   15   17 o   42.680   0.7296   43.050   1.0540   42.310   1.0090 0.7383000 1.459000 
1 1 1   28   15   18 o   58.140   0.5774   58.190   0.8830   58.090   0.7442 0.9780000E-01 1.155000 
1 1 1   28   15   19 o   22.180   1.0850   21.540   1.6250   22.830   1.4380 -1.293000 2.170000 
1 1 1   28   15   20 o   14.330   1.7760   16.300   2.2620   12.350   2.7380 3.951000 3.552000 
1 1 1   28   15   21 o   43.400   0.5960   43.270   0.8526   43.530   0.8330 -0.2630000 1.192000 
1 1 1   28   15   22 o   31.210   0.7946   31.630   1.1220   30.800   1.1250 0.8301000 1.589000 
1 1 1   28   15   23 o   48.760   0.5796   49.520   0.8395   48.000   0.7994 1.522000 1.159000 
1 1 1   28   15   24 o   41.880   0.6895   41.790   1.0640   41.980   0.8773 -0.1917000 1.379000 
1 1 1   28   15   25 o   22.110   1.1400   20.810   1.7990   23.410   1.4020 -2.602000 2.281000 
1 1 1   28   15   26 o   32.890   0.7679   32.840   1.1330   32.930   1.0370 -0.9326000E-01 1.536000 
1 1 1   28   15   27 o   71.110   0.6659   70.960   1.0540   71.260   0.8141 -0.3074000 1.332000 
1 1 1   28   15   28 o   26.080   1.2260   25.360   2.0830   26.810   1.2930 -1.452000 2.452000 
1 1 1   28   15   29 o   44.370   0.7185   44.360   1.0510   44.390   0.9803 -0.2362000E-01 1.437000 
1 1 1   28   15   30 o   37.720   0.7238   36.710   1.0530   38.740   0.9934 -2.031000 1.448000 
1 1 1   28   15   31 o   10.450   2.2500   10.140   3.2680   10.760   3.0930 -0.6201000 4.499000 
1 1 1   28   15   32 o   36.570   0.7730   36.270   1.1380   36.870   1.0470 -0.5997000 1.546000 
1 1 1   28   15   33 o   28.480   0.9568   27.840   1.4010   29.120   1.3040 -1.273000 1.914000 
1 1 1   28   15   34 o   38.930   0.7229   40.030   1.0280   37.830   1.0170 2.197000 1.446000 
1 1 1   28   15   35 o   34.670   0.8414   34.130   1.2650   35.210   1.1100 -1.079000 1.683000 
1 1 1   28   15   36 o   17.260   1.6570   19.950   2.0270   14.570   2.6220 5.388000 3.314000 
1 1 1   28   15   37 o   29.640   0.9547   30.470   1.3410   28.800   1.3590 1.676000 1.909000 
1 1 1   28   15   38 o   16.350   1.9620   10.460   3.5240   22.240   1.7250 -11.78000 3.923000 
1 1 1   28   15   39 o   18.580   1.4760   18.500   2.1890   18.660   1.9820 -0.1545000 2.953000 
1 1 1   28   15   40 o   24.460   1.2090   25.120   1.8230   23.790   1.5890 1.330000 2.418000 
1 1 1   28   15   41 o   38.800   0.9349   38.620   1.2390   38.990   1.4000 -0.3715000 1.870000 
1 1 1   28   15   42 o   21.160   1.3360   22.620   1.9790   19.690   1.7960 2.936000 2.672000 
1 1 1   28   15   43 f   10.410   2.1590   10.420   3.0320   10.410   3.0740 0.6098000E-02 4.318000 
1 1 1   28   15   44 o   6.8490   2.0130   7.6570   2.9950   6.0410   2.6900 1.617000 4.025000 
1 1 1   28   15   45 o   21.270   1.1520   21.060   1.7020   21.480   1.5540 -0.4212000 2.305000 
1 1 1   28   15   46 o   12.950   1.8820   12.980   2.7060   12.920   2.6160 0.6556000E-01 3.764000 
1 1 1   28   15   47 o   24.050   1.1150   25.480   1.4070   22.620   1.7300 2.855000 2.230000 
1 1 1   28   15   48 f   8.1260   2.1070   6.8470   2.8850   9.4050   3.0710 -2.558000 4.214000 
1 1 1   28   15   49 o   18.420   1.2870   16.860   2.0150   19.990   1.6030 -3.128000 2.574000 
1 1 1   28   15   50 o   9.5800   1.8620   13.330   2.6500   5.8330   2.6160 7.493000 3.724000 
1 1 1   28   15   51 o   10.730   2.1750   10.930   3.0370   10.520   3.1150 0.4073000 4.351000 
1 1 1   28   15   52 f   7.7230   2.0450   7.0980   2.8990   8.3470   2.8860 -1.250000 4.091000 
1 1 1   28   15   53 o   14.060   1.6240   12.350   2.7000   15.780   1.8060 -3.426000 3.249000 
1 1 1   28   15   54 o   9.3430   1.9480   7.7070   2.9350   10.980   2.5610 -3.273000 3.896000 
1 1 1   28   16    0 o   66.270   0.7724   66.270   0.7724   66.270   0.7724 0.000000 0.000000 
1 1 1   28   16    1 o   44.300   0.6882   43.840   0.9518   44.750   0.9943 -0.9129000 1.376000 
1 1 1   28   16    2 o   27.980   0.9860   27.710   1.4450   28.240   1.3420 -0.5284000 1.972000 
1 1 1   28   16    3 o  117.300   0.6112  118.000   0.8730  116.500   0.8557 1.444000 1.222000 
1 1 1   28   16    4 o   35.860   0.7978   35.230   1.1140   36.490   1.1420 -1.261000 1.596000 
1 1 1   28   16    5 o  107.600   0.5828  107.800   0.8241  107.300   0.8242 0.5079000 1.166000 
1 1 1   28   16    6 o   45.960   0.6373   45.440   0.9196   46.490   0.8826 -1.051000 1.275000 
1 1 1   28   16    7 f   43.110   0.6636   42.650   0.9452   43.580   0.9317 -0.9238000 1.327000 
1 1 1   28   16    8 o   70.650   0.5252   70.990   0.7482   70.310   0.7371 0.6843000 1.050000 
1 1 1   28   16    9 o  105.200   0.5714  105.900   0.8203  104.400   0.7957 1.477000 1.143000 
1 1 1   28   16   10 o   30.830   0.8885   30.570   1.3170   31.080   1.1930 -0.5100000 1.777000 
1 1 1   28   16   11 o   32.720   0.8332   30.780   1.2560   34.660   1.0960 -3.884000 1.666000 
1 1 1   28   16   12 o   72.730   0.5244   72.400   0.7519   73.060   0.7312 -0.6595000 1.049000 
1 1 1   28   16   13 o  114.100   0.5935  114.300   0.8455  113.800   0.8331 0.4997000 1.187000 
1 1 1   28   16   14 o   37.370   0.7131   37.320   1.0580   37.420   0.9565 -0.1007000 1.426000 
1 1 1   28   16   15 o   96.500   0.5481   95.710   0.7779   97.300   0.7724 -1.588000 1.096000 
1 1 1   28   16   16 o   37.300   0.8382   35.740   1.2410   38.850   1.1270 -3.110000 1.676000 
1 1 1   28   16   17 o   45.820   0.6411   45.670   0.9683   45.970   0.8405 -0.2992000 1.282000 
1 1 1   28   16   18 o   67.500   0.5141   67.650   0.7496   67.350   0.7039 0.2992000 1.028000 
1 1 1   28   16   19 f   60.240   0.5260   59.790   0.7706   60.700   0.7162 -0.9121000 1.052000 
1 1 1   28   16   20 o   26.490   0.8976   26.770   1.2630   26.210   1.2760 0.5558000 1.795000 
1 1 1   28   16   21 o   59.210   0.5404   60.370   0.7590   58.050   0.7696 2.319000 1.081000 
1 1 1   28   16   22 o   10.030   2.0200   7.5350   3.0450   12.520   2.6550 -4.983000 4.040000 
1 1 1   28   16   23 o   62.520   0.6126   61.740   0.8669   63.300   0.8658 -1.559000 1.225000 
1 1 1   28   16   24 o   31.280   0.8567   31.670   1.2660   30.900   1.1550 0.7676000 1.713000 
1 1 1   28   16   25 o   22.340   1.1480   22.520   1.6860   22.170   1.5600 0.3471000 2.297000 
1 1 1   28   16   26 o   34.860   0.8342   32.940   1.3230   36.780   1.0160 -3.842000 1.668000 
1 1 1   28   16   27 o   59.170   0.5405   59.010   0.7900   59.330   0.7380 -0.3264000 1.081000 
1 1 1   28   16   28 o   36.530   0.8003   38.400   1.2090   34.660   1.0480 3.738000 1.601000 
1 1 1   28   16   29 o   33.490   0.9048   35.360   1.2860   31.630   1.2740 3.729000 1.810000 
1 1 1   28   16   30 o   49.400   0.6245   49.550   0.9137   49.260   0.8514 0.2852000 1.249000 
1 1 1   28   16   31 o   22.010   1.2140   23.250   1.6930   20.770   1.7400 2.480000 2.428000 
1 1 1   28   16   32 o   34.780   0.8097   35.090   1.1740   34.470   1.1160 0.6211000 1.619000 
1 1 1   28   16   33 o   16.690   1.7390   16.460   2.4800   16.930   2.4400 -0.4711000 3.479000 
1 1 1   28   16   34 o   19.080   1.4440   19.860   2.0590   18.300   2.0260 1.557000 2.889000 
1 1 1   28   16   35 o   55.600   0.5853   55.170   0.8432   56.040   0.8120 -0.8723000 1.171000 
1 1 1   28   16   36 o   24.180   1.1630   25.230   1.6260   23.120   1.6630 2.106000 2.326000 
1 1 1   28   16   37 o   6.5150   2.0400   5.8730   2.7360   7.1570   3.0270 -1.284000 4.080000 
1 1 1   28   16   38 o   10.280   2.2550   13.030   3.2970   7.5260   3.0780 5.507000 4.510000 
1 1 1   28   16   39 o   32.270   0.9715   31.440   1.5530   33.100   1.1680 -1.656000 1.943000 
1 1 1   28   16   40 o   16.100   2.1430   14.090   3.7740   18.110   2.0320 -4.018000 4.286000 
1 1 1   28   16   41 o   29.200   0.9445   28.080   1.2780   30.330   1.3910 -2.250000 1.889000 
1 1 1   28   16   42 o   26.370   0.9950   26.450   1.4010   26.300   1.4130 0.1473000 1.990000 
1 1 1   28   16   43 o   8.1630   2.0570   10.370   3.1030   5.9540   2.7020 4.418000 4.114000 
1 1 1   28   16   44 o   6.3140   1.9250   7.7570   3.0520   4.8710   2.3460 2.886000 3.849000 
1 1 1   28   16   45 o   22.700   1.0680   24.350   1.4520   21.060   1.5670 3.289000 2.137000 
1 1 1   28   16   46 o   12.030   1.9970   10.280   3.1230   13.780   2.4900 -3.495000 3.994000 
1 1 1   28   16   47 o   20.930   1.3310   21.440   1.8660   20.420   1.9000 1.026000 2.663000 
1 1 1   28   16   48 o   7.5400   2.0950   8.3880   3.1020   6.6920   2.8160 1.696000 4.190000 
1 1 1   28   16   49 o   15.380   1.4880   15.290   2.2860   15.470   1.9050 -0.1768000 2.976000 
1 1 1   28   16   50 o   14.920   1.5920   4.6610   2.2720   25.170   2.2320 -20.51000 3.185000 
1 1 1   28   16   51 o   10.150   2.1700   10.170   3.1210   10.140   3.0160 0.2690000E-01 4.340000 
1 1 1   28   16   52 o   6.6100   1.9470   7.5740   2.9690   5.6460   2.5190 1.928000 3.894000 
1 1 1   28   16   53 f   8.3380   2.0320   10.060   2.9840   6.6170   2.7580 3.443000 4.063000 
1 1 1   28   16   54 f   17.350   1.3210   17.520   1.8750   17.180   1.8610 0.3400000 2.642000 
1 1 1   28   17    0 o   49.190   0.9388   49.190   0.9388   49.190   0.9388 0.000000 0.000000 
1 1 1   28   17    1 o   70.140   0.5408   69.990   0.7664   70.290   0.7632 -0.3028000 1.082000 
1 1 1   28   17    2 o   25.530   1.0910   25.850   1.5460   25.210   1.5380 0.6381000 2.181000 
1 1 1   28   17    3 o  105.000   0.5797  104.300   0.8094  105.600   0.8300 -1.267000 1.159000 
1 1 1   28   17    4 o   46.200   0.6402   45.360   0.9451   47.040   0.8637 -1.682000 1.280000 
1 1 1   28   17    5 o   78.130   0.5365   78.020   0.7566   78.250   0.7607 -0.2315000 1.073000 
1 1 1   28   17    6 o   49.090   0.6219   48.870   0.9026   49.320   0.8558 -0.4454000 1.244000 
1 1 1   28   17    7 o   21.520   1.2830   20.460   1.9650   22.590   1.6480 -2.126000 2.565000 
1 1 1   28   17    8 o   42.590   0.6797   43.320   0.9458   41.850   0.9763 1.467000 1.359000 
1 1 1   28   17    9 o   46.120   0.6262   46.030   0.8798   46.210   0.8914 -0.1858000 1.252000 
1 1 1   28   17   10 o   73.100   0.5183   73.490   0.7361   72.720   0.7300 0.7734000 1.037000 
1 1 1   28   17   11 o   56.900   0.5505   57.140   0.7724   56.670   0.7845 0.4746000 1.101000 
1 1 1   28   17   12 o   6.3170   1.9660   5.5130   2.5820   7.1220   2.9640 -1.609000 3.931000 
1 1 1   28   17   13 o   45.680   0.6342   44.490   0.8947   46.870   0.8990 -2.380000 1.268000 
1 1 1   28   17   14 o   28.350   1.0980   27.460   1.5370   29.240   1.5690 -1.772000 2.196000 
1 1 1   28   17   15 o   18.390   1.6300   19.630   2.1420   17.140   2.4580 2.492000 3.261000 
1 1 1   28   17   16 o   15.800   1.6760   14.350   2.6170   17.260   2.0940 -2.905000 3.352000 
1 1 1   28   17   17 o   74.900   0.5149   75.820   0.7446   73.980   0.7113 1.840000 1.030000 
1 1 1   28   17   18 o   21.770   1.1280   21.660   1.6200   21.870   1.5700 -0.2061000 2.256000 
1 1 1   28   17   19 o   48.740   0.5872   48.540   0.8658   48.930   0.7935 -0.3944000 1.174000 
1 1 1   28   17   20 o   57.460   0.5368   57.650   0.7850   57.270   0.7324 0.3795000 1.074000 
1 1 1   28   17   21 o  104.200   0.5590  104.900   0.7938  103.400   0.7873 1.504000 1.118000 
1 1 1   28   17   22 o   55.460   0.5778   56.050   0.8796   54.870   0.7494 1.178000 1.156000 
1 1 1   28   17   23 o   54.000   0.6364   53.810   0.9125   54.190   0.8873 -0.3790000 1.273000 
1 1 1   28   17   24 o   21.760   1.1020   22.110   1.5450   21.420   1.5700 0.6934000 2.203000 
1 1 1   28   17   25 o   32.070   0.8066   32.880   1.1430   31.270   1.1380 1.609000 1.613000 
1 1 1   28   17   26 o   47.860   0.6526   48.840   0.9836   46.880   0.8581 1.966000 1.305000 
1 1 1   28   17   27 o   60.610   0.5393   60.150   0.7806   61.060   0.7445 -0.9102000 1.079000 
1 1 1   28   17   28 o   20.420   1.2960   20.530   1.8990   20.300   1.7630 0.2329000 2.591000 
1 1 1   28   17   29 o   35.910   0.7763   35.540   1.1330   36.280   1.0620 -0.7434000 1.553000 
1 1 1   28   17   30 o   24.530   1.1100   24.190   1.6400   24.870   1.4940 -0.6823000 2.219000 
1 1 1   28   17   31 o   46.770   0.6464   45.850   0.9576   47.690   0.8686 -1.842000 1.293000 
1 1 1   28   17   32 o   34.600   0.8196   32.950   1.2500   36.260   1.0610 -3.314000 1.639000 
1 1 1   28   17   33 o   15.130   2.0280   16.730   2.9650   13.530   2.7670 3.207000 4.056000 
1 1 1   28   17   34 o   10.350   2.2490   8.9240   3.2980   11.780   3.0600 -2.853000 4.499000 
1 1 1   28   17   35 o   55.590   0.5867   55.210   0.8385   55.960   0.8208 -0.7467000 1.173000 
1 1 1   28   17   36 o   23.140   1.3220   22.520   2.1040   23.760   1.6000 -1.244000 2.643000 
1 1 1   28   17   37 o   39.140   0.7985   37.790   1.2390   40.500   1.0080 -2.710000 1.597000 
1 1 1   28   17   38 o   27.250   1.1100   25.880   1.7850   28.610   1.3190 -2.734000 2.219000 
1 1 1   28   17   39 o   39.730   0.7216   39.310   1.0290   40.150   1.0120 -0.8434000 1.443000 
1 1 1   28   17   40 o   29.000   1.0220   27.780   1.5910   30.220   1.2840 -2.432000 2.044000 
1 1 1   28   17   41 f   23.630   1.0800   22.700   1.6130   24.570   1.4360 -1.873000 2.160000 
1 1 1   28   17   42 o   13.340   1.9240   11.330   2.9900   15.350   2.4210 -4.022000 3.847000 
1 1 1   28   17   43 o   10.550   2.2090   10.990   3.0530   10.110   3.1930 0.8851000 4.418000 
1 1 1   28   17   44 o   22.670   1.2990   23.180   1.7510   22.150   1.9180 1.032000 2.597000 
1 1 1   28   17   45 o   7.9530   2.2020   8.2080   3.0830   7.6970   3.1450 0.5109000 4.404000 
1 1 1   28   17   46 o   7.4800   2.0650   5.9700   2.7130   8.9900   3.1130 -3.020000 4.130000 
1 1 1   28   17   47 o   23.310   1.0180   22.750   1.6060   23.880   1.2510 -1.132000 2.036000 
1 1 1   28   17   48 o   22.470   1.0410   21.570   1.6410   23.370   1.2810 -1.793000 2.081000 
1 1 1   28   17   49 o   15.500   1.5210   17.280   1.9900   13.710   2.3010 3.576000 3.042000 
1 1 1   28   17   50 o   10.940   2.0770   13.770   2.6600   8.1170   3.1900 5.652000 4.154000 
1 1 1   28   17   51 o   5.9510   1.8780   5.5540   2.5710   6.3480   2.7370 -0.7939000 3.755000 
1 1 1   28   17   52 o   19.340   1.1960   19.180   1.6980   19.500   1.6840 -0.3225000 2.392000 
1 1 1   28   17   53 f   8.6810   2.1080   9.6010   3.0320   7.7610   2.9300 1.840000 4.216000 
1 1 1   28   17   54 o   13.030   1.9850   11.570   3.2360   14.500   2.2980 -2.933000 3.969000 
1 1 1   28   18    0 o   13.010   2.9510   13.010   2.9510   13.010   2.9510 0.000000 0.000000 
1 1 1   28   18    1 o   69.380   0.5480   68.980   0.7633   69.790   0.7866 -0.8032000 1.096000 
1 1 1   28   18    2 o   7.8000   2.1870   9.0770   3.2730   6.5230   2.9000 2.554000 4.373000 
1 1 1   28   18    3 o   77.330   0.5381   76.850   0.7782   77.800   0.7435 -0.9473000 1.076000 
1 1 1   28   18    4 o   54.050   0.6029   53.640   0.8559   54.460   0.8495 -0.8134000 1.206000 
1 1 1   28   18    5 o   95.180   0.5579   95.600   0.7939   94.760   0.7842 0.8321000 1.116000 
1 1 1   28   18    6 o   45.160   0.6641   44.340   0.9381   45.990   0.9402 -1.651000 1.328000 
1 1 1   28   18    7 o   75.600   0.5320   75.090   0.7506   76.110   0.7540 -1.029000 1.064000 
1 1 1   28   18    8 o   17.310   1.5900   14.810   2.6070   19.800   1.8220 -4.996000 3.180000 
1 1 1   28   18    9 o  110.300   0.5905  109.600   0.8335  110.900   0.8367 -1.321000 1.181000 
1 1 1   28   18   10 o   18.550   1.4370   19.630   1.8570   17.460   2.1950 2.171000 2.875000 
1 1 1   28   18   11 o  131.800   0.6564  131.400   0.9282  132.300   0.9284 -0.9704000 1.313000 
1 1 1   28   18   12 o   44.320   0.6527   44.420   0.9281   44.210   0.9180 0.2114000 1.305000 
1 1 1   28   18   13 o   52.210   0.6274   51.340   0.9787   53.080   0.7852 -1.736000 1.255000 
1 1 1   28   18   14 o   17.550   2.8570   17.550   2.8570  ?   ?       ?      ? 
1 1 1   28   18   15 o   42.750   0.6530   43.370   0.9403   42.120   0.9063 1.243000 1.306000 
1 1 1   28   18   16 o   24.190   1.0250   23.610   1.5440   24.780   1.3480 -1.173000 2.050000 
1 1 1   28   18   17 o   38.290   0.6951   38.170   0.9817   38.400   0.9844 -0.2314000 1.390000 
1 1 1   28   18   18 o   56.210   0.5441   55.990   0.7880   56.430   0.7505 -0.4401000 1.088000 
1 1 1   28   18   19 o   42.220   0.6293   41.890   0.9207   42.550   0.8582 -0.6651000 1.259000 
1 1 1   28   18   20 f   46.540   0.6006   46.190   0.8638   46.900   0.8347 -0.7134000 1.201000 
1 1 1   28   18   21 f   66.740   0.5676   66.540   0.8594   66.940   0.7416 -0.3970000 1.135000 
1 1 1   28   18   22 o   34.890   0.9340   36.060   1.4360   33.730   1.1950 2.340000 1.868000 
1 1 1   28   18   23 o   10.310   2.1770   9.6840   3.1900   10.930   2.9620 -1.243000 4.353000 
1 1 1   28   18   24 o   10.630   2.1790   10.070   3.1500   11.200   3.0110 -1.134000 4.357000 
1 1 1   28   18   25 o   9.1210   2.1380   12.050   3.2590   6.1890   2.7690 5.863000 4.276000 
1 1 1   28   18   26 o   52.790   0.6228   51.520   0.9520   54.060   0.8031 -2.539000 1.246000 
1 1 1   28   18   27 o   45.440   0.6340   45.930   0.9208   44.950   0.8717 0.9807000 1.268000 
1 1 1   28   18   28 o   55.190   0.5717   55.860   0.8222   54.510   0.7946 1.345000 1.143000 
1 1 1   28   18   29 o   25.310   1.0660   25.770   1.4920   24.850   1.5230 0.9259000 2.132000 
1 1 1   28   18   30 o   30.490   0.9024   29.680   1.2990   31.310   1.2530 -1.628000 1.805000 
1 1 1   28   18   31 o   16.800   1.6480   17.830   2.2110   15.770   2.4450 2.054000 3.297000 
1 1 1   28   18   32 o   24.350   1.2410   23.190   1.7190   25.520   1.7910 -2.335000 2.483000 
1 1 1   28   18   33 o   35.750   0.8148   36.350   1.1670   35.150   1.1380 1.199000 1.630000 
1 1 1   28   18   34 o   29.480   1.0330   29.710   1.5920   29.240   1.3170 0.4712000 2.066000 
1 1 1   28   18   35 o   39.340   0.7766   40.640   1.1590   38.040   1.0340 2.607000 1.553000 
1 1 1   28   18   36 o   12.530   1.8770   17.560   2.1230   7.4970   3.0960 10.07000 3.754000 
1 1 1   28   18   37 o   35.110   0.7997   35.670   1.1070   34.540   1.1540 1.132000 1.599000 
1 1 1   28   18   38 o   11.220   2.2250   12.320   3.0040   10.130   3.2840 2.194000 4.451000 
1 1 1   28   18   39 o   20.230   1.3540   19.060   2.0660   21.390   1.7500 -2.328000 2.708000 
1 1 1   28   18   40 o   22.400   1.2240   21.230   1.7970   23.570   1.6630 -2.331000 2.449000 
1 1 1   28   18   41 o   12.600   2.0710   13.230   2.8000   11.970   3.0520 1.254000 4.142000 
1 1 1   28   18   42 o   24.410   1.0610   24.130   1.5330   24.690   1.4670 -0.5660000 2.122000 
1 1 1   28   18   43 o   13.550   1.9190   13.360   2.6980   13.740   2.7300 -0.3741000 3.839000 
1 1 1   28   18   44 o   36.820   0.7509   37.310   1.0490   36.330   1.0750 0.9795000 1.502000 
1 1 1   28   18   45 o   18.290   1.2860   17.200   2.0580   19.370   1.5420 -2.168000 2.571000 
1 1 1   28   18   46 o   15.130   1.7440   14.670   2.8540   15.590   2.0070 -0.9207000 3.489000 
1 1 1   28   18   47 o   13.840   1.7220   15.460   2.3510   12.210   2.5170 3.256000 3.444000 
1 1 1   28   18   48 o   17.000   1.3960   17.560   2.0410   16.440   1.9040 1.118000 2.791000 
1 1 1   28   18   49 o   11.730   2.1370   12.860   2.7310   10.610   3.2890 2.248000 4.275000 
1 1 1   28   18   50 o   7.8130   2.1220   7.1460   2.9510   8.4790   3.0490 -1.332000 4.243000 
1 1 1   28   18   51 o   6.7300   2.0090   7.6870   3.0420   5.7730   2.6240 1.915000 4.017000 
1 1 1   28   18   52 o   20.000   1.1580   21.050   1.5850   18.950   1.6890 2.095000 2.317000 
1 1 1   28   18   53 o   10.410   2.0640   9.8420   3.0060   10.980   2.8280 -1.138000 4.127000 
1 1 1   28   19    0 o   18.360   2.0380   18.360   2.0380   18.360   2.0380 0.000000 0.000000 
1 1 1   28   19    1 o   58.650   0.5864   58.570   0.8538   58.730   0.8040 -0.1606000 1.173000 
1 1 1   28   19    2 o   46.110   0.6552   46.200   0.9256   46.030   0.9276 0.1740000 1.310000 
1 1 1   28   19    3 o  109.900   0.5897  110.000   0.8431  109.800   0.8247 0.2187000 1.179000 
1 1 1   28   19    4 o   47.900   0.6323   46.630   0.8892   49.170   0.8992 -2.541000 1.265000 
1 1 1   28   19    5 o   43.990   0.6830   42.980   0.9930   45.010   0.9380 -2.032000 1.366000 
1 1 1   28   19    6 o   28.900   0.9414   28.660   1.3300   29.150   1.3330 -0.4885000 1.883000 
1 1 1   28   19    7 o   70.260   0.5400   69.960   0.7581   70.550   0.7691 -0.5929000 1.080000 
1 1 1   28   19    8 o   30.380   0.9171   30.300   1.3100   30.450   1.2840 -0.1495000 1.834000 
1 1 1   28   19    9 o   95.360   0.6038   96.970   0.8050   93.740   0.9001 3.229000 1.208000 
1 1 1   28   19   10 f   34.710   0.8645   35.150   1.2030   34.280   1.2420 0.8703000 1.729000 
1 1 1   28   19   11 o   50.620   0.5951   51.160   0.8464   50.090   0.8366 1.068000 1.190000 
1 1 1   28   19   12 o   41.210   0.8598   41.430   1.1100   40.980   1.3140 0.4468000 1.720000 
1 1 1   28   19   13 o   41.660   0.7325   43.750   0.9171   39.580   1.1420 4.175000 1.465000 
1 1 1   28   19   14 o   51.940   0.5563   51.810   0.7847   52.070   0.7887 -0.2648000 1.113000 
1 1 1   28   19   15 f   94.770   0.5422   94.910   0.7716   94.640   0.7621 0.2670000 1.084000 
1 1 1   28   19   16 o   43.850   0.6503   44.030   0.9268   43.680   0.9124 0.3480000 1.301000 
1 1 1   28   19   17 o   80.760   0.5216   81.820   0.7474   79.690   0.7278 2.130000 1.043000 
1 1 1   28   19   18 o   72.550   0.5196   72.170   0.7482   72.930   0.7211 -0.7527000 1.039000 
1 1 1   28   19   19 o   45.750   0.6047   45.630   0.9046   45.870   0.8027 -0.2405000 1.209000 
1 1 1   28   19   20 f   79.110   0.5176   78.920   0.7336   79.290   0.7305 -0.3697000 1.035000 
1 1 1   28   19   21 o   55.480   0.5950   56.550   0.9064   54.420   0.7711 2.138000 1.190000 
1 1 1   28   19   22 o   18.430   1.3880   17.300   2.0920   19.560   1.8230 -2.256000 2.775000 
1 1 1   28   19   23 o   13.360   1.9230   11.920   3.0050   14.790   2.4010 -2.873000 3.847000 
1 1 1   28   19   24 o   32.680   0.8647   33.370   1.3030   32.000   1.1370 1.374000 1.729000 
1 1 1   28   19   25 o   31.630   0.8882   32.240   1.2300   31.030   1.2820 1.206000 1.776000 
1 1 1   28   19   26 o   53.250   0.5793   53.400   0.8177   53.110   0.8209 0.2904000 1.159000 
1 1 1   28   19   27 o   35.790   0.7913   34.940   1.1530   36.640   1.0840 -1.697000 1.583000 
1 1 1   28   19   28 o   29.340   0.9306   28.970   1.3700   29.720   1.2600 -0.7438000 1.861000 
1 1 1   28   19   29 o   21.640   1.2080   22.350   1.6610   20.940   1.7550 1.412000 2.416000 
1 1 1   28   19   30 o   19.740   1.3640   20.260   1.8760   19.230   1.9790 1.023000 2.727000 
1 1 1   28   19   31 o   18.380   1.8640   16.900   3.2100   19.860   1.8960 -2.955000 3.728000 
1 1 1   28   19   32 o   18.940   1.5550   16.800   2.5420   21.080   1.7910 -4.281000 3.110000 
1 1 1   28   19   33 o   35.050   0.8566   35.320   1.2980   34.780   1.1190 0.5387000 1.713000 
1 1 1   28   19   34 o   39.020   0.7402   39.450   1.0100   38.590   1.0820 0.8575000 1.480000 
1 1 1   28   19   35 f   18.570   1.5220   16.040   2.4490   21.110   1.8070 -5.076000 3.044000 
1 1 1   28   19   36 o   17.570   1.5310   17.580   2.1770   17.550   2.1530 0.3586000E-01 3.062000 
1 1 1   28   19   37 o   30.140   0.9206   28.880   1.3300   31.400   1.2740 -2.518000 1.841000 
1 1 1   28   19   38 o   9.7120   2.2970   10.190   3.2400   9.2380   3.2580 0.9473000 4.595000 
1 1 1   28   19   39 o   15.350   1.7960   17.540   2.1560   13.150   2.8730 4.384000 3.592000 
1 1 1   28   19   40 o   10.680   2.2520   10.830   3.1330   10.520   3.2340 0.3096000 4.503000 
1 1 1   28   19   41 o   23.780   1.1110   23.070   1.5970   24.480   1.5450 -1.411000 2.222000 
1 1 1   28   19   42 o   15.070   1.7220   16.390   2.1330   13.760   2.7040 2.628000 3.444000 
1 1 1   28   19   43 o   13.830   1.9820   16.210   2.6300   11.460   2.9650 4.751000 3.963000 
1 1 1   28   19   44 o   30.960   0.8181   30.600   1.2250   31.310   1.0850 -0.7024000 1.636000 
1 1 1   28   19   45 o   10.440   2.0330   11.920   2.8020   8.9660   2.9470 2.954000 4.066000 
1 1 1   28   19   46 f   6.5210   1.9630   5.3130   2.4610   7.7290   3.0600 -2.416000 3.927000 
1 1 1   28   19   47 o   7.0370   2.0580   7.3720   2.9420   6.7020   2.8800 0.6706000 4.117000 
1 1 1   28   19   48 o   7.5090   2.1170   6.7810   2.8880   8.2360   3.0970 -1.455000 4.235000 
1 1 1   28   19   49 o   6.7230   2.0010   8.8550   3.3160   4.5910   2.2390 4.264000 4.001000 
1 1 1   28   19   50 o   7.0570   2.0650   7.6160   3.0200   6.4980   2.8180 1.118000 4.130000 
1 1 1   28   19   51 o   6.9070   2.0470   6.7700   2.8830   7.0440   2.9080 -0.2741000 4.095000 
1 1 1   28   19   52 f   12.170   1.9500   12.740   2.7090   11.600   2.8070 1.140000 3.900000 
1 1 1   28   19   53 o   17.540   1.3520   17.930   1.9040   17.160   1.9210 0.7767000 2.705000 
1 1 1   28   20    0 o   8.9640   3.1840   8.9640   3.1840   8.9640   3.1840 0.000000 0.000000 
1 1 1   28   20    1 o   86.530   0.5535   86.630   0.7835   86.430   0.7819 0.1932000 1.107000 
1 1 1   28   20    2 o   92.620   0.5540   92.390   0.7876   92.860   0.7792 -0.4696000 1.108000 
1 1 1   28   20    3 o   38.290   0.7680   39.120   1.0830   37.460   1.0900 1.664000 1.536000 
1 1 1   28   20    4 o   45.440   0.6652   45.520   0.9180   45.360   0.9630 0.1589000 1.330000 
1 1 1   28   20    5 o   73.760   0.5436   73.150   0.7610   74.380   0.7764 -1.233000 1.087000 
1 1 1   28   20    6 o   78.070   0.5426   77.590   0.7680   78.550   0.7666 -0.9614000 1.085000 
1 1 1   28   20    7 o  128.800   0.6494  128.800   0.9185  128.700   0.9182 0.1144000 1.299000 
1 1 1   28   20    8 o   55.260   0.6341   54.790   0.8680   55.720   0.9245 -0.9297000 1.268000 
1 1 1   28   20    9 o   56.290   0.7352   55.210   0.8720   57.360   1.1840 -2.146000 1.470000 
1 1 1   28   20   10 o   71.940   0.6154   73.740   0.8878   70.140   0.8524 3.597000 1.231000 
1 1 1   28   20   11 o   83.350   0.5340   83.040   0.7523   83.660   0.7582 -0.6195000 1.068000 
1 1 1   28   20   12 f   32.030   0.8146   32.630   1.1210   31.430   1.1820 1.195000 1.629000 
1 1 1   28   20   13 o   33.510   0.7823   33.260   1.1060   33.760   1.1060 -0.4961000 1.565000 
1 1 1   28   20   14 o   62.760   0.5239   62.570   0.7457   62.950   0.7360 -0.3761000 1.048000 
1 1 1   28   20   15 o  105.500   0.5689  105.200   0.8075  105.700   0.8016 -0.4240000 1.138000 
1 1 1   28   20   16 o   23.380   1.1200   22.990   1.5920   23.770   1.5760 -0.7886000 2.240000 
1 1 1   28   20   17 f   12.530   1.9970   13.010   2.8180   12.050   2.8320 0.9533000 3.995000 
1 1 1   28   20   18 o   45.460   0.6259   45.130   0.8968   45.790   0.8735 -0.6610000 1.252000 
1 1 1   28   20   19 o   65.130   0.5343   64.470   0.7869   65.790   0.7229 -1.321000 1.069000 
1 1 1   28   20   20 o   59.880   0.5412   60.100   0.7652   59.650   0.7654 0.4505000 1.082000 
1 1 1   28   20   21 o   37.580   0.7138   37.610   1.0330   37.560   0.9850 0.4464000E-01 1.428000 
1 1 1   28   20   22 o   49.320   0.5852   50.560   0.8276   48.090   0.8275 2.467000 1.170000 
1 1 1   28   20   23 o   30.040   0.9392   31.200   1.3900   28.890   1.2630 2.313000 1.878000 
1 1 1   28   20   24 f   42.500   0.8399   34.950   1.2510   50.060   1.1210 -15.11000 1.680000 
1 1 1   28   20   25 o   75.340   0.5698   75.840   0.8738   74.830   0.7314 1.009000 1.140000 
1 1 1   28   20   26 o   37.310   0.7523   36.690   1.0900   37.930   1.0370 -1.235000 1.505000 
1 1 1   28   20   27 o   44.550   0.6464   44.440   0.9281   44.670   0.9000 -0.2271000 1.293000 
1 1 1   28   20   28 o   28.380   0.9675   28.700   1.3670   28.060   1.3690 0.6373000 1.935000 
1 1 1   28   20   29 o   60.250   0.6034   60.400   0.9128   60.100   0.7892 0.2933000 1.207000 
1 1 1   28   20   30 o   55.100   0.6739   54.690   0.9684   55.510   0.9375 -0.8251000 1.348000 
1 1 1   28   20   31 o   16.050   1.6920   15.740   2.4440   16.360   2.3400 -0.6139000 3.384000 
1 1 1   28   20   32 o   39.510   0.7232   38.540   1.0400   40.480   1.0050 -1.942000 1.446000 
1 1 1   28   20   33 o   14.590   1.9950   12.640   2.9320   16.540   2.7060 -3.900000 3.990000 
1 1 1   28   20   34 o   5.8060   1.9000   5.3370   2.5510   6.2740   2.8160 -0.9370000 3.799000 
1 1 1   28   20   35 o   42.410   0.7631   39.470   1.0610   45.360   1.0970 -5.894000 1.526000 
1 1 1   28   20   36 o   19.690   1.3880   19.800   1.9460   19.570   1.9800 0.2294000 2.777000 
1 1 1   28   20   37 o   35.220   0.7951   35.170   1.1250   35.270   1.1240 -0.1058000 1.590000 
1 1 1   28   20   38 o   26.910   1.2150   27.020   1.9580   26.790   1.4400 0.2287000 2.431000 
1 1 1   28   20   39 o   13.520   1.9560   14.170   2.6450   12.870   2.8830 1.293000 3.913000 
1 1 1   28   20   40 o   33.870   0.7682   33.640   1.1580   34.110   1.0100 -0.4686000 1.536000 
1 1 1   28   20   41 o   34.090   0.7304   34.910   1.0710   33.260   0.9935 1.648000 1.461000 
1 1 1   28   20   42 o   16.600   1.4780   17.200   2.0760   16.010   2.1050 1.182000 2.956000 
1 1 1   28   20   43 o   9.9140   2.0450   12.510   2.9000   7.3180   2.8840 5.194000 4.090000 
1 1 1   28   20   44 o   28.370   0.8774   27.730   1.2910   29.020   1.1890 -1.290000 1.755000 
1 1 1   28   20   45 o   15.660   1.5550   14.520   2.4130   16.800   1.9620 -2.277000 3.110000 
1 1 1   28   20   46 o   6.1790   1.9460   6.4990   2.8180   5.8580   2.6840 0.6405000 3.892000 
1 1 1   28   20   47 o   7.2120   2.0950   6.5390   2.8380   7.8860   3.0820 -1.346000 4.190000 
1 1 1   28   20   48 o   14.620   2.2770   16.670   2.2730   12.570   3.9460 4.104000 4.554000 
1 1 1   28   20   49 o   7.9730   2.1930   7.8160   3.0660   8.1310   3.1360 -0.3150000 4.386000 
1 1 1   28   20   50 o   12.870   1.9920   13.150   2.8120   12.590   2.8230 0.5550000 3.984000 
1 1 1   28   20   51 o   6.2450   1.9440   5.9960   2.6880   6.4950   2.8090 -0.4983000 3.888000 
1 1 1   28   20   52 o  10.0000   2.0020   12.620   2.7150   7.3850   2.9430 5.239000 4.004000 
1 1 1   28   21    0 o   24.800   2.0980   24.800   2.0980   24.800   2.0980 0.000000 0.000000 
1 1 1   28   21    1 o   91.590   0.5568   91.840   0.7797   91.330   0.7951 0.5107000 1.114000 
1 1 1   28   21    2 o   65.140   0.5655   64.470   0.8027   65.820   0.7968 -1.351000 1.131000 
1 1 1   28   21    3 o   97.440   0.5678   96.610   0.8023   98.280   0.8037 -1.667000 1.136000 
1 1 1   28   21    4 o   18.670   1.7650   19.840   2.7300   17.500   2.2360 2.342000 3.529000 
1 1 1   28   21    5 o   56.590   0.6845   57.850   0.9594   55.320   0.9765 2.530000 1.369000 
1 1 1   28   21    6 o   69.080   0.6334   69.490   0.9003   68.670   0.8910 0.8174000 1.267000 
1 1 1   28   21    7 o   29.610   1.0390   27.010   1.4640   32.220   1.4760 -5.210000 2.079000 
1 1 1   28   21    8 o   68.900   0.5563   68.900   0.7866   68.910   0.7868 -0.1089000E-01 1.113000 
1 1 1   28   21    9 o   33.910   0.8545   33.980   1.2410   33.850   1.1750 0.1329000 1.709000 
1 1 1   28   21   10 o   55.140   0.5757   55.320   0.8288   54.960   0.7994 0.3585000 1.151000 
1 1 1   28   21   11 o   35.850   0.7528   36.280   1.0340   35.420   1.0950 0.8534000 1.506000 
1 1 1   28   21   12 o   11.570   2.0290   8.4910   3.1400   14.650   2.5710 -6.158000 4.059000 
1 1 1   28   21   13 o   95.660   0.5444   95.430   0.7703   95.880   0.7694 -0.4431000 1.089000 
1 1 1   28   21   14 o   17.990   1.4130   15.910   2.2380   20.080   1.7260 -4.162000 2.826000 
1 1 1   28   21   15 o   50.380   0.5776   50.120   0.8348   50.640   0.7984 -0.5262000 1.155000 
1 1 1   28   21   16 o   36.700   0.7198   37.470   1.0030   35.930   1.0330 1.546000 1.440000 
1 1 1   28   21   17 o   63.140   0.5320   62.600   0.7685   63.670   0.7358 -1.072000 1.064000 
1 1 1   28   21   18 o   54.770   0.6348   55.720   0.8978   53.810   0.8978 1.909000 1.270000 
1 1 1   28   21   19 o   14.510   1.9470   14.200   3.0540   14.820   2.4170 -0.6101000 3.895000 
1 1 1   28   21   20 o   14.710   1.8060   15.820   2.4450   13.600   2.6590 2.217000 3.612000 
1 1 1   28   21   21 o   77.920   0.5169   77.780   0.7367   78.060   0.7252 -0.2741000 1.034000 
1 1 1   28   21   22 o   29.060   0.9174   28.380   1.3600   29.750   1.2320 -1.365000 1.835000 
1 1 1   28   21   23 o   28.290   0.9746   28.180   1.4050   28.400   1.3510 -0.2190000 1.949000 
1 1 1   28   21   24 o   35.110   0.7781   35.200   1.1380   35.010   1.0610 0.1956000 1.556000 
1 1 1   28   21   25 o   66.820   0.5295   67.340   0.7525   66.290   0.7451 1.043000 1.059000 
1 1 1   28   21   26 o   38.800   0.7808   37.160   1.2230   40.440   0.9716 -3.273000 1.562000 
1 1 1   28   21   27 o   11.210   2.3080   10.520   3.4570   11.900   3.0590 -1.385000 4.616000 
1 1 1   28   21   28 o   10.410   2.2580   8.4310   3.3770   12.390   2.9980 -3.957000 4.516000 
1 1 1   28   21   29 o   47.180   0.6465   47.010   0.9181   47.360   0.9105 -0.3503000 1.293000 
1 1 1   28   21   30 o   32.160   0.8849   32.260   1.2180   32.070   1.2840 0.1941000 1.770000 
1 1 1   28   21   31 o   18.450   1.4650   16.540   2.2260   20.360   1.9060 -3.825000 2.931000 
1 1 1   28   21   32 o   31.530   0.9774   32.920   1.1720   30.140   1.5640 2.777000 1.955000 
1 1 1   28   21   33 o   47.300   0.6420   47.280   0.8897   47.330   0.9257 -0.5173000E-01 1.284000 
1 1 1   28   21   34 o   31.990   0.8868   33.610   1.1390   30.370   1.3600 3.242000 1.774000 
1 1 1   28   21   35 o   19.510   1.5230   22.670   1.6840   16.350   2.5390 6.320000 3.047000 
1 1 1   28   21   36 o   34.840   0.8131   35.110   1.1280   34.560   1.1720 0.5462000 1.626000 
1 1 1   28   21   37 o   33.810   0.7916   32.800   1.2270   34.820   1.0010 -2.021000 1.583000 
1 1 1   28   21   38 o   20.170   1.2720   21.520   1.8050   18.820   1.7920 2.699000 2.544000 
1 1 1   28   21   39 f   19.130   1.2870   17.080   2.0660   21.190   1.5350 -4.114000 2.574000 
1 1 1   28   21   40 o   17.930   1.4370   15.980   2.3430   19.880   1.6630 -3.903000 2.873000 
1 1 1   28   21   41 o   27.770   0.9192   27.580   1.3220   27.960   1.2770 -0.3851000 1.838000 
1 1 1   28   21   42 o   16.510   1.5930   17.690   2.1030   15.330   2.3920 2.365000 3.185000 
1 1 1   28   21   43 o   11.820   2.0200   10.280   3.1170   13.370   2.5710 -3.083000 4.040000 
1 1 1   28   21   44 o   37.580   0.7541   37.590   1.1510   37.560   0.9746 0.2951000E-01 1.508000 
1 1 1   28   21   45 o   4.8820   1.6640   4.5450   2.2300   5.2190   2.4700 -0.6746000 3.327000 
1 1 1   28   21   46 f   6.1740   1.9170   5.1900   2.4520   7.1590   2.9480 -1.969000 3.835000 
1 1 1   28   21   47 o   4.9620   1.6830   5.5130   2.5610   4.4100   2.1850 1.103000 3.367000 
1 1 1   28   21   48 o   19.480   1.5310   18.580   2.0750   20.380   2.2510 -1.799000 3.062000 
1 1 1   28   21   49 o   10.520   2.0910   13.350   2.7480   7.6860   3.1510 5.662000 4.181000 
1 1 1   28   21   50 o   12.830   1.9740   10.230   3.1400   15.440   2.3920 -5.207000 3.947000 
1 1 1   28   21   51 o   6.8200   2.0130   7.6410   3.0050   6.0000   2.6810 1.641000 4.027000 
1 1 1   28   21   52 f   13.880   1.7970   14.190   2.5680   13.570   2.5150 0.6210000 3.594000 
1 1 1   28   22    0 o   42.080   1.4640   42.080   1.4640   42.080   1.4640 0.000000 0.000000 
1 1 1   28   22    1 o   42.200   1.4280  ?   ?    42.200   1.4280      ?      ? 
1 1 1   28   22    2 o   47.170   0.7443   50.020   1.1630   44.320   0.9294 5.696000 1.489000 
1 1 1   28   22    3 o   4.9270   1.6930   5.5320   2.6050   4.3220   2.1620 1.210000 3.385000 
1 1 1   28   22    4 o   41.150   0.7852   42.060   1.1650   40.240   1.0530 1.822000 1.570000 
1 1 1   28   22    5 o   45.330   0.6554   46.610   0.9172   44.050   0.9364 2.559000 1.311000 
1 1 1   28   22    6 o   67.570   0.5431   67.990   0.7798   67.150   0.7561 0.8377000 1.086000 
1 1 1   28   22    7 o   16.590   1.6170   18.640   1.9830   14.550   2.5560 4.095000 3.235000 
1 1 1   28   22    8 o   20.760   1.2670   21.990   1.7430   19.530   1.8410 2.464000 2.535000 
1 1 1   28   22    9 o   48.120   0.6185   48.030   0.8911   48.210   0.8580 -0.1728000 1.237000 
1 1 1   28   22   10 o   42.210   0.6621   42.400   0.9628   42.020   0.9091 0.3772000 1.324000 
1 1 1   28   22   11 f   33.660   0.8037   32.330   1.2330   34.990   1.0310 -2.664000 1.607000 
1 1 1   28   22   12 o   18.920   1.4010   16.990   2.1940   20.850   1.7450 -3.859000 2.803000 
1 1 1   28   22   13 o   39.410   0.7051   39.180   0.9820   39.630   1.0120 -0.4493000 1.410000 
1 1 1   28   22   14 o   15.310   1.7640   14.550   2.6700   16.070   2.3060 -1.520000 3.528000 
1 1 1   28   22   15 o   37.500   0.7324   37.130   1.0750   37.880   0.9952 -0.7493000 1.465000 
1 1 1   28   22   16 o   40.820   0.6808   40.040   1.0070   41.600   0.9161 -1.565000 1.362000 
1 1 1   28   22   17 o   28.060   0.9108   29.270   1.2410   26.850   1.3330 2.419000 1.822000 
1 1 1   28   22   18 o   20.020   1.3260   18.120   2.1150   21.920   1.6020 -3.799000 2.653000 
1 1 1   28   22   19 o   51.000   0.5811   49.920   0.8126   52.070   0.8310 -2.153000 1.162000 
1 1 1   28   22   20 o   7.6590   2.1690   7.1420   2.9930   8.1770   3.1400 -1.035000 4.338000 
1 1 1   28   22   21 o   67.580   0.5726   67.240   0.7657   67.920   0.8515 -0.6797000 1.145000 
1 1 1   28   22   22 o   28.980   0.9822   28.840   1.3150   29.120   1.4600 -0.2788000 1.964000 
1 1 1   28   22   23 f   76.400   0.6280   75.660   0.8973   77.150   0.8789 -1.492000 1.256000 
1 1 1   28   22   24 o   55.200   0.6253   55.240   0.9561   55.160   0.8062 0.8418000E-01 1.251000 
1 1 1   28   22   25 o   32.740   0.8003   31.720   1.1580   33.750   1.1050 -2.031000 1.601000 
1 1 1   28   22   26 o   25.180   1.0530   25.890   1.4250   24.470   1.5510 1.420000 2.106000 
1 1 1   28   22   27 o   30.230   0.8943   29.450   1.2830   31.010   1.2460 -1.561000 1.789000 
1 1 1   28   22   28 o   7.1490   2.1270   6.5400   2.8870   7.7570   3.1250 -1.217000 4.254000 
1 1 1   28   22   29 o   31.630   0.8854   32.970   1.1950   30.300   1.3070 2.675000 1.771000 
1 1 1   28   22   30 o   30.900   0.8996   30.850   1.2660   30.950   1.2780 -0.9819000E-01 1.799000 
1 1 1   28   22   31 o   29.310   0.9451   29.730   1.3070   28.890   1.3660 0.8353000 1.890000 
1 1 1   28   22   32 o   8.6030   2.3020   9.6340   3.2750   7.5710   3.2350 2.064000 4.604000 
1 1 1   28   22   33 o   45.180   0.6928   46.130   0.9453   44.240   1.0130 1.884000 1.386000 
1 1 1   28   22   34 o   24.110   1.0860   24.800   1.5870   23.430   1.4830 1.371000 2.172000 
1 1 1   28   22   35 o   23.870   1.1120   22.550   1.7100   25.200   1.4220 -2.641000 2.224000 
1 1 1   28   22   36 o   30.780   0.8898   31.620   1.3400   29.940   1.1710 1.675000 1.780000 
1 1 1   28   22   37 o   21.580   1.2650   18.840   2.0070   24.320   1.5410 -5.488000 2.530000 
1 1 1   28   22   38 o   22.690   1.1620   21.700   1.6610   23.690   1.6250 -1.990000 2.324000 
1 1 1   28   22   39 o   8.5350   2.1730   9.4440   3.1180   7.6250   3.0290 1.819000 4.347000 
1 1 1   28   22   40 o   16.520   1.6200   14.490   2.5970   18.550   1.9390 -4.059000 3.241000 
1 1 1   28   22   41 o   9.5030   1.9440   13.990   3.0280   5.0200   2.4400 8.967000 3.889000 
1 1 1   28   22   42 o   17.110   1.4800   18.080   1.9310   16.150   2.2430 1.935000 2.960000 
1 1 1   28   22   43 o   5.8600   1.8730   4.9330   2.3890   6.7880   2.8860 -1.855000 3.746000 
1 1 1   28   22   44 f   7.0730   1.9870   5.2800   2.4880   8.8650   3.1000 -3.585000 3.975000 
1 1 1   28   22   45 o   17.520   1.4680   18.470   1.9750   16.560   2.1710 1.907000 2.936000 
1 1 1   28   22   46 o   7.1920   2.0720   6.2780   2.8080   8.1050   3.0470 -1.827000 4.143000 
1 1 1   28   22   47 o   13.080   2.1670   13.270   2.7650   12.880   3.3370 0.3958000 4.334000 
1 1 1   28   22   48 o   7.7000   2.3230   8.3950   3.4420   7.0060   3.1210 1.389000 4.646000 
1 1 1   28   22   49 f   9.5250   2.1070   11.960   2.9280   7.0860   3.0320 4.877000 4.215000 
1 1 1   28   22   50 o   12.370   1.9550   9.8400   3.0870   14.900   2.3990 -5.059000 3.910000 
1 1 1   28   22   51 o   8.9000   2.0590   11.340   3.0130   6.4650   2.8080 4.870000 4.119000 
1 1 1   28   23    0 o   21.010   1.7460   21.010   1.7460   21.010   1.7460 0.000000 0.000000 
1 1 1   28   23    1 o   54.360   0.6176   54.350   0.8971   54.380   0.8490 -0.2482000E-01 1.235000 
1 1 1   28   23    2 o   40.110   0.7424   40.010   1.0050   40.200   1.0920 -0.1858000 1.485000 
1 1 1   28   23    3 o   43.060   0.6640   43.000   0.9591   43.120   0.9185 -0.1296000 1.328000 
1 1 1   28   23    4 o   72.010   0.5409   73.030   0.7753   70.990   0.7545 2.035000 1.082000 
1 1 1   28   23    5 o   9.1680   2.2940   9.2100   3.2630   9.1260   3.2250 0.8343000E-01 4.588000 
1 1 1   28   23    6 o   35.620   0.7790   36.630   1.0770   34.610   1.1260 2.016000 1.558000 
1 1 1   28   23    7 o   41.970   0.7234   42.360   1.0060   41.570   1.0400 0.7859000 1.447000 
1 1 1   28   23    8 o   40.530   0.7078   41.060   0.9943   40.000   1.0080 1.054000 1.416000 
1 1 1   28   23    9 o   40.740   0.6935   39.750   0.9891   41.730   0.9724 -1.974000 1.387000 
1 1 1   28   23   10 o   22.090   1.2360   21.390   1.7520   22.790   1.7430 -1.396000 2.472000 
1 1 1   28   23   11 o   48.590   0.6259   48.220   0.9108   48.950   0.8587 -0.7254000 1.252000 
1 1 1   28   23   12 o   45.190   0.6590   46.270   0.9551   44.110   0.9081 2.163000 1.318000 
1 1 1   28   23   13 o   61.000   0.5501   61.400   0.7816   60.610   0.7741 0.7917000 1.100000 
1 1 1   28   23   14 o   25.710   1.0730   25.420   1.4870   26.000   1.5470 -0.5881000 2.146000 
1 1 1   28   23   15 o   66.410   0.6833   66.390   1.0560   66.440   0.8671 -0.5855000E-01 1.367000 
1 1 1   28   23   16 o   25.650   1.0040   24.970   1.4520   26.340   1.3880 -1.370000 2.008000 
1 1 1   28   23   17 o   49.570   0.5869   49.900   0.8333   49.240   0.8266 0.6525000 1.174000 
1 1 1   28   23   18 o   31.080   0.8274   30.450   1.1780   31.720   1.1620 -1.264000 1.655000 
1 1 1   28   23   19 o   8.9800   2.2870   10.880   3.4970   7.0780   2.9470 3.803000 4.573000 
1 1 1   28   23   20 f   23.710   1.5460   26.420   1.6390   21.000   2.6220 5.425000 3.092000 
1 1 1   28   23   21 o   56.180   0.6248   57.060   0.9535   55.310   0.8076 1.748000 1.250000 
1 1 1   28   23   22 o   52.410   0.6279   52.380   0.9211   52.440   0.8537 -0.5937000E-01 1.256000 
1 1 1   28   23   23 o   88.890   0.5407   88.300   0.7567   89.480   0.7726 -1.178000 1.081000 
1 1 1   28   23   24 o   10.160   2.2410   10.670   3.0980   9.6450   3.2390 1.022000 4.482000 
1 1 1   28   23   25 o   45.950   0.6617   45.980   0.9249   45.930   0.9466 0.5151000E-01 1.323000 
1 1 1   28   23   26 o   40.370   0.7303   40.210   1.0240   40.540   1.0410 -0.3263000 1.461000 
1 1 1   28   23   27 o   60.220   0.5720   60.770   0.7967   59.680   0.8210 1.093000 1.144000 
1 1 1   28   23   28 o   22.910   1.1840   21.970   1.7510   23.860   1.5950 -1.891000 2.369000 
1 1 1   28   23   29 o   48.080   0.6276   48.960   0.8812   47.200   0.8939 1.762000 1.255000 
1 1 1   28   23   30 o   13.030   2.0060   16.330   2.3640   9.7370   3.2420 6.594000 4.013000 
1 1 1   28   23   31 o   22.840   1.2730   26.090   1.7000   19.580   1.8970 6.512000 2.547000 
1 1 1   28   23   32 o   5.4360   2.5470  ?   ?    5.4360   2.5470      ?      ? 
1 1 1   28   23   33 o   16.280   1.7110   14.530   2.7950   18.030   1.9740 -3.502000 3.422000 
1 1 1   28   23   34 o   38.060   0.7714   38.830   1.0460   37.280   1.1340 1.554000 1.543000 
1 1 1   28   23   35 o   17.150   1.6240   17.820   2.1670   16.490   2.4190 1.328000 3.247000 
1 1 1   28   23   36 o   21.230   1.3900   20.180   1.9130   22.290   2.0170 -2.106000 2.780000 
1 1 1   28   23   37 o   32.920   0.8394   33.040   1.1780   32.800   1.1960 0.2405000 1.679000 
1 1 1   28   23   38 o   5.6550   1.8440   4.9900   2.3950   6.3200   2.8050 -1.331000 3.688000 
1 1 1   28   23   39 o   12.610   2.0250   13.320   2.7790   11.900   2.9470 1.417000 4.050000 
1 1 1   28   23   40 o   8.4450   2.0650   5.7960   2.6510   11.090   3.1670 -5.298000 4.130000 
1 1 1   28   23   41 o   25.610   1.0130   26.250   1.3920   24.970   1.4720 1.285000 2.026000 
1 1 1   28   23   42 o   27.820   0.9283   27.370   1.3400   28.260   1.2850 -0.8905000 1.857000 
1 1 1   28   23   43 o   11.900   2.1130   10.990   3.1290   12.810   2.8410 -1.828000 4.226000 
1 1 1   28   23   44 o   11.720   2.0790   12.750   2.8490   10.700   3.0290 2.045000 4.158000 
1 1 1   28   23   45 o   18.570   1.3610   17.390   2.0480   19.750   1.7940 -2.366000 2.723000 
1 1 1   28   23   46 o   7.1280   2.2180   7.8230   3.2940   6.4330   2.9700 1.390000 4.436000 
1 1 1   28   23   47 o   8.6150   2.3490   7.6140   3.2180   9.6160   3.4230 -2.002000 4.698000 
1 1 1   28   23   48 o   6.4690   1.9480   4.4630   2.2170   8.4760   3.2050 -4.013000 3.897000 
1 1 1   28   23   49 f   6.6860   2.0480   6.4760   2.8540   6.8970   2.9390 -0.4211000 4.097000 
1 1 1   28   23   50 o   14.990   1.6540   16.090   2.1360   13.890   2.5260 2.198000 3.308000 
1 1 1   28   23   51 f   16.520   1.6250   13.680   2.6970   19.370   1.8120 -5.690000 3.249000 
1 1 1   28   24    0 f   56.150   0.8617   56.150   0.8617   56.150   0.8617 0.000000 0.000000 
1 1 1   28   24    1 o   47.640   0.6347   47.250   0.9107   48.020   0.8842 -0.7692000 1.269000 
1 1 1   28   24    2 o   23.760   1.1340   23.580   1.6580   23.940   1.5470 -0.3630000 2.268000 
1 1 1   28   24    3 o   29.300   0.9583   29.260   1.3200   29.350   1.3890 -0.9560000E-01 1.917000 
1 1 1   28   24    4 o   21.570   1.2690   21.740   1.7990   21.400   1.7900 0.3369000 2.538000 
1 1 1   28   24    5 o   39.850   0.7103   39.570   0.9935   40.130   1.0150 -0.5604000 1.421000 
1 1 1   28   24    6 o   43.650   0.6810   43.150   0.9788   44.160   0.9471 -1.011000 1.362000 
1 1 1   28   24    7 o   73.540   0.5340   73.120   0.7571   73.970   0.7532 -0.8483000 1.068000 
1 1 1   28   24    8 o   40.810   0.7088   40.230   0.9936   41.380   1.0110 -1.148000 1.418000 
1 1 1   28   24    9 o   55.880   0.5886   55.640   0.8411   56.130   0.8236 -0.4940000 1.177000 
1 1 1   28   24   10 o   20.620   1.2700   20.440   1.8490   20.810   1.7410 -0.3716000 2.540000 
1 1 1   28   24   11 o   9.0390   2.2920   9.8720   3.1700   8.2070   3.3110 1.665000 4.584000 
1 1 1   28   24   12 o   63.470   0.5528   61.670   0.7716   65.280   0.7917 -3.612000 1.106000 
1 1 1   28   24   13 o   38.280   0.9454   36.570   1.6040   39.990   1.0010 -3.426000 1.891000 
1 1 1   28   24   14 o   32.460   0.8877   32.030   1.3780   32.900   1.1200 -0.8646000 1.775000 
1 1 1   28   24   15 o   88.030   0.5721   87.840   0.8641   88.220   0.7499 -0.3796000 1.144000 
1 1 1   28   24   16 o   19.820   1.3700   19.180   2.1560   20.470   1.6890 -1.297000 2.739000 
1 1 1   28   24   17 o   52.880   0.6271   53.230   0.9602   52.540   0.8068 0.6928000 1.254000 
1 1 1   28   24   18 o   69.640   0.5130   68.840   0.7323   70.440   0.7187 -1.600000 1.026000 
1 1 1   28   24   19 o   27.740   1.0060   26.810   1.3490   28.680   1.4930 -1.872000 2.012000 
1 1 1   28   24   20 o   27.120   0.9831   25.310   1.4530   28.940   1.3250 -3.632000 1.966000 
1 1 1   28   24   21 o   65.510   0.5447   64.820   0.7576   66.210   0.7829 -1.395000 1.089000 
1 1 1   28   24   22 o   50.440   0.6059   50.370   0.8488   50.520   0.8649 -0.1524000 1.212000 
1 1 1   28   24   23 o   70.290   0.5372   70.160   0.7512   70.420   0.7681 -0.2589000 1.074000 
1 1 1   28   24   24 o   42.420   0.7095   41.940   1.0230   42.900   0.9829 -0.9641000 1.419000 
1 1 1   28   24   25 o   39.350   0.7394   39.260   1.0390   39.430   1.0530 -0.1721000 1.479000 
1 1 1   28   24   26 o   32.230   0.8095   33.020   1.2060   31.440   1.0800 1.585000 1.619000 
1 1 1   28   24   27 o   49.220   0.5920   49.470   0.8855   48.970   0.7861 0.5078000 1.184000 
1 1 1   28   24   28 o   9.0390   2.1500   7.2180   3.0500   10.860   3.0320 -3.643000 4.301000 
1 1 1   28   24   29 o   34.620   0.8548   34.770   1.1920   34.470   1.2260 0.3053000 1.710000 
1 1 1   28   24   30 o   23.110   1.1950   24.330   1.6180   21.890   1.7580 2.441000 2.389000 
1 1 1   28   24   31 o   34.260   0.8347   34.100   1.1850   34.430   1.1760 -0.3281000 1.669000 
1 1 1   28   24   32 o   34.650   0.8488   33.670   1.2140   35.630   1.1870 -1.966000 1.698000 
1 1 1   28   24   33 o   31.210   0.9435   31.130   1.3430   31.290   1.3260 -0.1654000 1.887000 
1 1 1   28   24   34 o   20.870   1.4090   18.430   2.2070   23.310   1.7510 -4.880000 2.818000 
1 1 1   28   24   35 o   13.000   2.0750   16.160   2.5680   9.8340   3.2610 6.330000 4.150000 
1 1 1   28   24   36 o   7.5040   2.1450   6.3310   2.8410   8.6770   3.2140 -2.346000 4.290000 
1 1 1   28   24   37 o   41.260   0.6980   41.220   0.9773   41.300   0.9968 -0.7545000E-01 1.396000 
1 1 1   28   24   38 o   33.230   0.8089   32.500   1.1820   33.950   1.1040 -1.448000 1.618000 
1 1 1   28   24   39 o   6.9690   2.0500   6.0960   2.7390   7.8420   3.0500 -1.746000 4.099000 
1 1 1   28   24   40 o   16.640   1.5820   17.330   2.1020   15.960   2.3660 1.365000 3.165000 
1 1 1   28   24   41 o   10.420   2.1120   8.4880   3.1200   12.350   2.8480 -3.862000 4.225000 
1 1 1   28   24   42 o   11.400   2.3790   9.9990   3.4830   12.790   3.2400 -2.796000 4.757000 
1 1 1   28   24   43 o   7.3560   2.0760   8.3980   3.1000   6.3150   2.7640 2.083000 4.153000 
1 1 1   28   24   44 o   6.2740   1.9820   6.2840   2.8170   6.2640   2.7900 0.1953000E-01 3.965000 
1 1 1   28   24   45 o   10.470   2.2490   9.8080   3.1920   11.130   3.1690 -1.325000 4.498000 
1 1 1   28   24   46 o   8.9570   2.2510   9.3580   3.2280   8.5550   3.1370 0.8038000 4.501000 
1 1 1   28   24   47 o   5.2060   1.7470   4.7310   2.3130   5.6810   2.6200 -0.9510000 3.495000 
1 1 1   28   24   48 o   15.850   1.7340   15.550   2.5240   16.150   2.3790 -0.6008000 3.469000 
1 1 1   28   24   49 f   9.5460   2.1890   8.0180   3.1000   11.070   3.0910 -3.057000 4.377000 
1 1 1   28   24   50 o   8.3950   2.2020   8.3820   3.1140   8.4080   3.1130 -0.2575000E-01 4.403000 
1 1 1   28   25    0 o   68.470   0.7809   68.470   0.7809   68.470   0.7809 0.000000 0.000000 
1 1 1   28   25    1 o   75.350   0.5463   75.360   0.7773   75.340   0.7678 0.1977000E-01 1.093000 
1 1 1   28   25    2 o   48.140   0.6370   48.390   0.8815   47.900   0.9197 0.4961000 1.274000 
1 1 1   28   25    3 o   50.410   0.6379   50.850   0.8954   49.960   0.9088 0.8887000 1.276000 
1 1 1   28   25    4 o   33.650   0.8414   32.280   1.1870   35.030   1.1930 -2.754000 1.683000 
1 1 1   28   25    5 o   79.340   0.5378   79.010   0.7708   79.670   0.7501 -0.6610000 1.076000 
1 1 1   28   25    6 o   29.920   0.9171   29.590   1.3330   30.250   1.2600 -0.6647000 1.834000 
1 1 1   28   25    7 o   5.8790   1.8660   4.4580   2.2090   7.2990   3.0070 -2.841000 3.731000 
1 1 1   28   25    8 o   41.350   0.7583   40.580   1.1660   42.120   0.9701 -1.534000 1.517000 
1 1 1   28   25    9 o   36.050   0.8914   35.480   1.3080   36.630   1.2110 -1.156000 1.783000 
1 1 1   28   25   10 o   17.490   2.2510   20.710   2.5780   14.260   3.6910 6.442000 4.502000 
1 1 1   28   25   11 o   28.320   1.0500   29.050   1.5800   27.590   1.3830 1.467000 2.100000 
1 1 1   28   25   12 o   43.580   0.6330   43.990   0.8628   43.170   0.9265 0.8204000 1.266000 
1 1 1   28   25   13 f   72.560   0.5268   71.670   0.7340   73.460   0.7558 -1.794000 1.054000 
1 1 1   28   25   14 o   7.2230   2.1220   7.0040   2.9670   7.4430   3.0340 -0.4393000 4.243000 
1 1 1   28   25   15 o   30.820   0.8350   31.580   1.1680   30.050   1.1940 1.531000 1.670000 
1 1 1   28   25   16 o   22.180   1.2480   24.810   1.6940   19.540   1.8320 5.273000 2.495000 
1 1 1   28   25   17 o   19.550   1.6890   21.750   1.6070   17.350   2.9720 4.393000 3.379000 
1 1 1   28   25   18 o   42.340   0.6641   42.360   0.9297   42.310   0.9485 0.5541000E-01 1.328000 
1 1 1   28   25   19 o   46.060   0.6725   46.870   0.8413   45.250   1.0490 1.618000 1.345000 
1 1 1   28   25   20 f   20.170   1.3520   20.890   1.8180   19.440   2.0010 1.454000 2.703000 
1 1 1   28   25   21 o   8.3880   2.1340   7.3120   3.0290   9.4650   3.0070 -2.153000 4.268000 
1 1 1   28   25   22 o   41.170   0.6466   40.790   0.9656   41.550   0.8601 -0.7543000 1.293000 
1 1 1   28   25   23 o   27.610   0.9431   27.880   1.3720   27.340   1.2940 0.5377000 1.886000 
1 1 1   28   25   24 o   86.290   0.5200   85.760   0.7727   86.820   0.6961 -1.058000 1.040000 
1 1 1   28   25   25 o   31.520   0.9021   30.340   1.3530   32.710   1.1940 -2.368000 1.804000 
1 1 1   28   25   26 o   63.320   0.5541   63.070   0.7705   63.560   0.7965 -0.4969000 1.108000 
1 1 1   28   25   27 o   41.120   0.7053   40.800   0.9981   41.450   0.9967 -0.6513000 1.411000 
1 1 1   28   25   28 o   45.210   0.6658   44.410   0.9425   46.010   0.9406 -1.601000 1.332000 
1 1 1   28   25   29 o   47.670   0.6716   48.770   0.9220   46.570   0.9768 2.195000 1.343000 
1 1 1   28   25   30 o   33.440   0.8847   31.680   1.3560   35.210   1.1360 -3.534000 1.769000 
1 1 1   28   25   31 o   34.060   0.8282   34.230   1.1640   33.890   1.1780 0.3424000 1.656000 
1 1 1   28   25   32 o   34.240   0.8182   34.220   1.1490   34.260   1.1650 -0.4276000E-01 1.636000 
1 1 1   28   25   33 o   16.560   1.7170   15.400   2.5700   17.730   2.2780 -2.332000 3.434000 
1 1 1   28   25   34 o   18.320   1.5540   18.090   2.1770   18.550   2.2180 -0.4597000 3.108000 
1 1 1   28   25   35 o   28.530   0.9620   28.780   1.3630   28.290   1.3580 0.4949000 1.924000 
1 1 1   28   25   36 o   10.810   2.1850   13.180   2.9570   8.4390   3.2170 4.741000 4.370000 
1 1 1   28   25   37 o   28.440   0.9729   27.530   1.4080   29.360   1.3430 -1.835000 1.946000 
1 1 1   28   25   38 o   10.480   2.2060   11.530   3.0380   9.4270   3.1990 2.102000 4.412000 
1 1 1   28   25   39 o   6.4260   1.9950   7.0290   2.9650   5.8230   2.6690 1.206000 3.990000 
1 1 1   28   25   40 o   23.330   1.0960   22.970   1.5850   23.690   1.5150 -0.7122000 2.193000 
1 1 1   28   25   41 o   6.3940   1.9940   7.1720   3.0160   5.6160   2.6100 1.557000 3.988000 
1 1 1   28   25   42 o   18.070   1.5520   19.130   2.2740   17.020   2.1120 2.107000 3.103000 
1 1 1   28   25   43 o   17.450   1.4900   16.900   2.1930   18.010   2.0190 -1.104000 2.981000 
1 1 1   28   25   44 o   10.300   2.0680   13.780   2.8780   6.8170   2.9710 6.962000 4.136000 
1 1 1   28   25   45 o   13.310   2.2560   15.340   2.6870   11.270   3.6260 4.074000 4.513000 
1 1 1   28   25   46 o   22.550   1.2270   22.570   1.7500   22.520   1.7200 0.4721000E-01 2.454000 
1 1 1   28   25   47 o   8.6330   2.2250   7.8730   3.0900   9.3930   3.2020 -1.520000 4.450000 
1 1 1   28   25   48 o   10.180   2.1400   8.9190   3.1010   11.440   2.9490 -2.523000 4.280000 
1 1 1   28   25   49 o   8.1740   2.1570   7.1300   2.9620   9.2180   3.1380 -2.088000 4.315000 
1 1 1   28   26    0 o   6.9630   3.0080   6.9630   3.0080   6.9630   3.0080 0.000000 0.000000 
1 1 1   28   26    1 o   9.5310   2.2940   10.150   3.1890   8.9080   3.2990 1.247000 4.589000 
1 1 1   28   26    2 o   47.900   0.6893   47.520   1.0530   48.280   0.8901 -0.7655000 1.379000 
1 1 1   28   26    3 o   36.890   0.8795   37.500   1.1770   36.270   1.3080 1.233000 1.759000 
1 1 1   28   26    4 o   12.200   2.0820   16.140   2.3860   8.2730   3.4110 7.862000 4.163000 
1 1 1   28   26    5 o   82.740   0.7317   82.310   1.0230   83.160   1.0460 -0.8498000 1.463000 
1 1 1   28   26    6 o   22.920   1.4690   18.570   2.1620   27.260   1.9890 -8.688000 2.938000 
1 1 1   28   26    7 o   13.830   1.9090   11.820   2.9880   15.830   2.3760 -4.012000 3.818000 
1 1 1   28   26    8 o   7.5060   2.0630   9.2470   3.1430   5.7650   2.6740 3.482000 4.126000 
1 1 1   28   26    9 o   9.2440   2.2560   8.8110   3.1820   9.6780   3.2000 -0.8674000 4.513000 
1 1 1   28   26   10 o   31.380   0.8527   30.920   1.1850   31.830   1.2270 -0.9041000 1.705000 
1 1 1   28   26   11 o   31.340   0.8348   31.950   1.1480   30.730   1.2120 1.224000 1.670000 
1 1 1   28   26   12 o   30.220   0.8198   29.490   1.2660   30.950   1.0420 -1.458000 1.640000 
1 1 1   28   26   13 o   74.820   0.4977   74.510   0.7366   75.140   0.6694 -0.6324000 0.9953000 
1 1 1   28   26   14 o   30.430   0.8454   30.150   1.2710   30.700   1.1150 -0.5488000 1.691000 
1 1 1   28   26   15 o   46.100   0.6218   46.600   0.8555   45.600   0.9026 1.006000 1.244000 
1 1 1   28   26   16 o   35.180   0.7714   35.750   1.0800   34.610   1.1010 1.130000 1.543000 
1 1 1   28   26   17 o   43.660   0.6358   44.180   0.9023   43.140   0.8959 1.049000 1.272000 
1 1 1   28   26   18 o   43.220   0.6479   42.790   0.9463   43.640   0.8851 -0.8445000 1.296000 
1 1 1   28   26   19 o   52.040   0.5780   52.080   0.8052   52.000   0.8294 0.7759000E-01 1.156000 
1 1 1   28   26   20 o   14.160   1.8590   16.290   2.2930   12.030   2.9280 4.259000 3.719000 
1 1 1   28   26   21 o   24.060   1.1400   25.710   1.4590   22.400   1.7530 3.320000 2.281000 
1 1 1   28   26   22 o   44.250   0.6547   45.150   0.9029   43.340   0.9482 1.806000 1.309000 
1 1 1   28   26   23 o   85.620   0.5461   85.210   0.7756   86.030   0.7689 -0.8155000 1.092000 
1 1 1   28   26   24 o   21.320   1.3120   21.960   1.8010   20.680   1.9070 1.282000 2.623000 
1 1 1   28   26   25 o   37.890   0.7732   37.030   1.1120   38.750   1.0740 -1.721000 1.546000 
1 1 1   28   26   26 o   8.5650   2.2980   7.6920   3.1480   9.4380   3.3490 -1.747000 4.596000 
1 1 1   28   26   27 o   26.550   1.1800   28.320   1.3920   24.790   1.9060 3.530000 2.361000 
1 1 1   28   26   28 o   8.2310   2.2890   7.6250   3.1460   8.8360   3.3250 -1.211000 4.578000 
1 1 1   28   26   29 o   88.050   0.5559   88.080   0.7886   88.020   0.7836 0.5464000E-01 1.112000 
1 1 1   28   26   30 o   22.690   1.2680   20.880   1.9190   24.510   1.6570 -3.637000 2.535000 
1 1 1   28   26   31 o   33.770   0.8530   33.970   1.2090   33.580   1.2040 0.3881000 1.706000 
1 1 1   28   26   32 o   34.080   0.8497   34.800   1.1800   33.360   1.2230 1.436000 1.699000 
1 1 1   28   26   33 o   27.190   1.0130   26.380   1.4670   28.000   1.3970 -1.616000 2.026000 
1 1 1   28   26   34 o   18.090   1.4740   17.480   2.1180   18.710   2.0520 -1.232000 2.949000 
1 1 1   28   26   35 o   38.960   0.7353   38.540   1.0400   39.380   1.0390 -0.8398000 1.471000 
1 1 1   28   26   36 o   28.090   0.9724   28.650   1.3550   27.540   1.3950 1.104000 1.945000 
1 1 1   28   26   37 o   5.4150   1.8140   5.7540   2.6800   5.0750   2.4460 0.6792000 3.628000 
1 1 1   28   26   38 o   21.810   1.2070   20.430   1.8020   23.190   1.6070 -2.765000 2.414000 
1 1 1   28   26   39 o   11.740   2.2160   12.170   3.0840   11.320   3.1840 0.8409000 4.433000 
1 1 1   28   26   40 o   34.060   0.9650   32.780   1.4160   35.340   1.3110 -2.560000 1.930000 
1 1 1   28   26   41 o   9.0410   2.2610   9.8370   3.2120   8.2460   3.1830 1.590000 4.522000 
1 1 1   28   26   42 o   24.630   1.0790   25.830   1.4810   23.440   1.5710 2.395000 2.159000 
1 1 1   28   26   43 o   18.290   1.5020   16.970   2.2730   19.610   1.9650 -2.635000 3.005000 
1 1 1   28   26   44 o   33.830   1.1650   35.350   1.6140   32.300   1.6810 3.045000 2.330000 
1 1 1   28   26   45 o   25.400   1.4260   24.950   2.0790   25.850   1.9530 -0.8973000 2.853000 
1 1 1   28   26   46 o   19.920   1.3620   21.230   1.7560   18.620   2.0820 2.603000 2.723000 
1 1 1   28   26   47 o   12.420   2.1210   13.340   2.8400   11.500   3.1520 1.837000 4.242000 
1 1 1   28   26   48 o   10.350   2.0880   8.0360   3.0900   12.650   2.8080 -4.618000 4.175000 
1 1 1   28   26   49 o   11.700   2.0700   11.270   2.9660   12.130   2.8880 -0.8582000 4.140000 
1 1 1   28   27    0 o   48.770   0.9609   48.770   0.9609   48.770   0.9609 0.000000 0.000000 
1 1 1   28   27    1 o   18.380   1.4770   19.320   1.9770   17.450   2.1950 1.862000 2.954000 
1 1 1   28   27    2 o   62.450   0.5538   62.340   0.7927   62.570   0.7735 -0.2296000 1.108000 
1 1 1   28   27    3 o   45.630   0.6352   45.840   0.8824   45.420   0.9140 0.4237000 1.270000 
1 1 1   28   27    4 o   12.240   2.1580   12.290   3.0210   12.190   3.0830 0.1014000 4.317000 
1 1 1   28   27    5 o   9.2180   2.2320   9.7060   3.1450   8.7300   3.1670 0.9755000 4.463000 
1 1 1   28   27    6 o   14.970   1.7380   15.160   2.4490   14.780   2.4670 0.3838000 3.476000 
1 1 1   28   27    7 o   60.030   0.5389   59.080   0.7671   60.990   0.7571 -1.903000 1.078000 
1 1 1   28   27    8 o   7.1040   2.0840   8.0530   3.1090   6.1550   2.7780 1.898000 4.169000 
1 1 1   28   27    9 o   13.120   1.9730   13.050   2.7950   13.200   2.7850 -0.1490000 3.946000 
1 1 1   28   27   10 o   32.080   0.8553   32.240   1.2090   31.920   1.2100 0.3202000 1.711000 
1 1 1   28   27   11 o   59.290   0.5803   59.830   0.8696   58.750   0.7687 1.074000 1.161000 
1 1 1   28   27   12 o   31.140   0.9032   29.800   1.4020   32.490   1.1390 -2.685000 1.806000 
1 1 1   28   27   13 o   13.270   2.0820   10.810   3.2790   15.720   2.5660 -4.907000 4.164000 
1 1 1   28   27   14 o   13.700   2.0480   17.160   2.5240   10.250   3.2260 6.912000 4.096000 
1 1 1   28   27   15 o   11.910   2.0980   11.930   2.9380   11.890   2.9960 0.4053000E-01 4.196000 
1 1 1   28   27   16 o   26.390   0.9656   26.660   1.3670   26.130   1.3640 0.5309000 1.931000 
1 1 1   28   27   17 o   23.120   1.0830   23.380   1.5140   22.850   1.5500 0.5259000 2.167000 
1 1 1   28   27   18 o   18.780   1.3460   20.210   1.7940   17.350   2.0060 2.857000 2.691000 
1 1 1   28   27   19 o   78.200   0.5306   77.680   0.7448   78.710   0.7558 -1.035000 1.061000 
1 1 1   28   27   20 o   28.770   0.9045   29.690   1.2640   27.850   1.2940 1.836000 1.809000 
1 1 1   28   27   21 o   28.600   0.9819   27.160   1.4360   30.030   1.3390 -2.868000 1.964000 
1 1 1   28   27   22 o   45.230   0.6593   44.290   0.9601   46.170   0.9039 -1.881000 1.319000 
1 1 1   28   27   23 o   26.650   1.0660   26.360   1.5490   26.930   1.4650 -0.5705000 2.132000 
1 1 1   28   27   24 o   23.040   1.2910   23.820   1.7590   22.250   1.8880 1.565000 2.581000 
1 1 1   28   27   25 o   19.320   1.4950   20.820   1.9320   17.820   2.2820 2.996000 2.990000 
1 1 1   28   27   26 o   11.910   2.2000   9.8700   3.3080   13.950   2.9010 -4.075000 4.400000 
1 1 1   28   27   27 o   23.010   1.2720   20.700   1.9390   25.320   1.6470 -4.620000 2.544000 
1 1 1   28   27   28 o   41.520   0.7381   42.270   1.0350   40.760   1.0530 1.505000 1.476000 
1 1 1   28   27   29 o   61.750   0.5759   62.440   0.8159   61.050   0.8129 1.389000 1.152000 
1 1 1   28   27   30 o   33.200   0.8656   31.990   1.2840   34.400   1.1610 -2.411000 1.731000 
1 1 1   28   27   31 o   38.350   0.7885   39.040   1.0880   37.660   1.1410 1.382000 1.577000 
1 1 1   28   27   32 o   52.520   0.6198   51.860   0.8871   53.190   0.8659 -1.329000 1.240000 
1 1 1   28   27   33 o   27.100   1.0960   25.970   1.4670   28.230   1.6300 -2.267000 2.193000 
1 1 1   28   27   34 o   15.600   1.8470   12.030   3.1250   19.170   1.9700 -7.135000 3.694000 
1 1 1   28   27   35 o   31.340   0.8867   31.920   1.2450   30.770   1.2620 1.151000 1.773000 
1 1 1   28   27   36 o   18.750   1.5100   18.670   2.1490   18.840   2.1220 -0.1688000 3.020000 
1 1 1   28   27   37 o   23.520   1.3980   26.750   2.0370   20.300   1.9150 6.453000 2.796000 
1 1 1   28   27   38 o   29.810   0.9317   30.820   1.2750   28.790   1.3590 2.025000 1.863000 
1 1 1   28   27   39 o   16.900   1.6710   16.700   2.4170   17.110   2.3090 -0.4048000 3.343000 
1 1 1   28   27   40 o   13.320   2.0830   13.810   2.9380   12.820   2.9530 0.9885000 4.166000 
1 1 1   28   27   41 o   14.910   1.8240   13.170   2.8410   16.650   2.2890 -3.481000 3.648000 
1 1 1   28   27   42 o   18.800   1.4340   19.190   2.0100   18.410   2.0450 0.7823000 2.867000 
1 1 1   28   27   43 f   10.670   2.1660   14.950   3.2360   6.4030   2.8810 8.542000 4.332000 
1 1 1   28   27   44 o   31.410   1.3240   32.310   1.6940   30.520   2.0340 1.793000 2.647000 
1 1 1   28   27   45 o   11.170   2.3820   10.890   3.3630   11.460   3.3730 -0.5692000 4.763000 
1 1 1   28   27   46 o   10.380   2.3120   9.1330   3.3210   11.630   3.2180 -2.500000 4.624000 
1 1 1   28   27   47 o   7.5400   2.0670   9.0190   3.1090   6.0620   2.7250 2.957000 4.134000 
1 1 1   28   27   48 o   14.200   1.8260   15.680   2.2570   12.730   2.8720 2.942000 3.652000 
1 1 1   28   28    0 o  123.900   1.2830  123.900   1.2830  123.900   1.2830 0.000000 0.000000 
1 1 1   28   28    1 o   26.870   1.4850   26.870   1.4850   26.870   1.4850 0.000000 0.000000 
1 1 1   28   28    2 o   82.350   0.7692   82.350   0.7692   82.350   0.7692 0.000000 0.000000 
1 1 1   28   28    3 o   19.660   1.9620   19.660   1.9620   19.660   1.9620 0.000000 0.000000 
1 1 1   28   28    4 o   9.0340   3.1990   9.0340   3.1990   9.0340   3.1990 0.000000 0.000000 
1 1 1   28   28    5 o   15.860   2.3770   15.860   2.3770   15.860   2.3770 0.000000 0.000000 
1 1 1   28   28    6 o   49.920   0.9098   49.920   0.9098   49.920   0.9098 0.000000 0.000000 
1 1 1   28   28    7 o   91.870   0.7730   91.870   0.7730   91.870   0.7730 0.000000 0.000000 
1 1 1   28   28    8 o   11.730   3.4440   11.730   3.4440   11.730   3.4440 0.000000 0.000000 
1 1 1   28   28    9 o   28.770   1.8150   28.770   1.8150   28.770   1.8150 0.000000 0.000000 
1 1 1   28   28   10 o   11.110   3.2240   11.110   3.2240   11.110   3.2240 0.000000 0.000000 
1 1 1   28   28   11 o   23.220   1.5720   23.220   1.5720   23.220   1.5720 0.000000 0.000000 
1 1 1   28   28   12 o   9.8250   3.1610   9.8250   3.1610   9.8250   3.1610 0.000000 0.000000 
1 1 1   28   28   13 o   48.730   0.9017   48.730   0.9017   48.730   0.9017 0.000000 0.000000 
1 1 1   28   28   14 o   33.460   1.1650   33.460   1.1650   33.460   1.1650 0.000000 0.000000 
1 1 1   28   28   15 o   20.360   1.8770   20.360   1.8770   20.360   1.8770 0.000000 0.000000 
1 1 1   28   28   16 o   7.5870   3.0300   7.5870   3.0300   7.5870   3.0300 0.000000 0.000000 
1 1 1   28   28   17 o   42.030   0.9208   42.030   0.9208   42.030   0.9208 0.000000 0.000000 
1 1 1   28   28   18 o   63.740   0.7534   63.740   0.7534   63.740   0.7534 0.000000 0.000000 
1 1 1   28   28   19 o   37.380   1.0810   37.380   1.0810   37.380   1.0810 0.000000 0.000000 
1 1 1   28   28   20 o   23.230   1.5760   23.230   1.5760   23.230   1.5760 0.000000 0.000000 
1 1 1   28   28   21 o   7.9390   3.2120   7.9390   3.2120   7.9390   3.2120 0.000000 0.000000 
1 1 1   28   28   22 o   10.330   3.2620   10.330   3.2620   10.330   3.2620 0.000000 0.000000 
1 1 1   28   28   23 o   46.250   0.9523   46.250   0.9523   46.250   0.9523 0.000000 0.000000 
1 1 1   28   28   24 o   10.110   3.3870   10.110   3.3870   10.110   3.3870 0.000000 0.000000 
1 1 1   28   28   25 o   17.340   2.3140   17.340   2.3140   17.340   2.3140 0.000000 0.000000 
1 1 1   28   28   26 o   16.050   2.5670   16.050   2.5670   16.050   2.5670 0.000000 0.000000 
1 1 1   28   28   27 o   26.330   1.5560   26.330   1.5560   26.330   1.5560 0.000000 0.000000 
1 1 1   28   28   28 o   50.200   0.9050   50.200   0.9050   50.200   0.9050 0.000000 0.000000 
1 1 1   28   28   29 o   25.680   1.5110   25.680   1.5110   25.680   1.5110 0.000000 0.000000 
1 1 1   28   28   30 o   47.270   0.9275   47.270   0.9275   47.270   0.9275 0.000000 0.000000 
1 1 1   28   28   31 o   15.840   2.4620   15.840   2.4620   15.840   2.4620 0.000000 0.000000 
1 1 1   28   28   32 o   6.0100   2.7480   6.0100   2.7480   6.0100   2.7480 0.000000 0.000000 
1 1 1   28   28   33 o   50.500   0.8914   50.500   0.8914   50.500   0.8914 0.000000 0.000000 
1 1 1   28   28   34 o   7.2710   3.0650   7.2710   3.0650   7.2710   3.0650 0.000000 0.000000 
1 1 1   28   28   35 o   38.570   1.0380   38.570   1.0380   38.570   1.0380 0.000000 0.000000 
1 1 1   28   28   36 o   39.030   1.2540   39.030   1.2540   39.030   1.2540 0.000000 0.000000 
1 1 1   28   28   37 o   30.440   1.2930   30.440   1.2930   30.440   1.2930 0.000000 0.000000 
1 1 1   28   28   38 o   25.960   1.4460   25.960   1.4460   25.960   1.4460 0.000000 0.000000 
1 1 1   28   28   39 o   10.810   3.4120   10.810   3.4120   10.810   3.4120 0.000000 0.000000 
1 1 1   28   28   40 o   12.180   3.1350   12.180   3.1350   12.180   3.1350 0.000000 0.000000 
1 1 1   28   28   41 o   6.5110   2.8750   6.5110   2.8750   6.5110   2.8750 0.000000 0.000000 
1 1 1   28   28   42 o   30.500   1.3190   30.500   1.3190   30.500   1.3190 0.000000 0.000000 
1 1 1   28   28   43 o   8.8130   3.4090   8.8130   3.4090   8.8130   3.4090 0.000000 0.000000 
1 1 1   28   28   44 o   6.5360   2.8890   6.5360   2.8890   6.5360   2.8890 0.000000 0.000000 
1 1 1   28   28   45 o   14.260   2.7500   14.260   2.7500   14.260   2.7500 0.000000 0.000000 
1 1 1   28   28   46 o   7.4540   3.0630   7.4540   3.0630   7.4540   3.0630 0.000000 0.000000 
1 1 1   28   28   47 o   7.3630   3.0170   7.3630   3.0170   7.3630   3.0170 0.000000 0.000000 
1 1 1   29    0    0 o   82.060   1.0780   82.060   1.0780   82.060   1.0780 0.000000 0.000000 
1 1 1   29    0    1 o  212.100   1.3780  212.100   1.3780  212.100   1.3780 0.000000 0.000000 
1 1 1   29    0    2 o  118.400   0.8589  118.400   0.8589  118.400   0.8589 0.000000 0.000000 
1 1 1   29    0    3 f   84.590   0.8624   84.590   0.8624   84.590   0.8624 0.000000 0.000000 
1 1 1   29    0    4 o   80.340   0.8690   80.340   0.8690   80.340   0.8690 0.000000 0.000000 
1 1 1   29    0    5 o   71.320   0.7352   71.320   0.7352   71.320   0.7352 0.000000 0.000000 
1 1 1   29    0    6 o   4.3280   2.1440   4.3280   2.1440   4.3280   2.1440 0.000000 0.000000 
1 1 1   29    0    7 o  234.300   1.5110  234.300   1.5110  234.300   1.5110 0.000000 0.000000 
1 1 1   29    0    8 o  139.800   0.9615  139.800   0.9615  139.800   0.9615 0.000000 0.000000 
1 1 1   29    0    9 o  278.500   1.7820  278.500   1.7820  278.500   1.7820 0.000000 0.000000 
1 1 1   29    0   10 o   25.620   1.3800   25.620   1.3800   25.620   1.3800 0.000000 0.000000 
1 1 1   29    0   11 o   18.390   1.8820   18.390   1.8820   18.390   1.8820 0.000000 0.000000 
1 1 1   29    0   12 o   8.8950   3.0900   8.8950   3.0900   8.8950   3.0900 0.000000 0.000000 
1 1 1   29    0   13 f  154.800   1.0370  154.800   1.0370  154.800   1.0370 0.000000 0.000000 
1 1 1   29    0   14 o   95.670   0.7486   95.670   0.7486   95.670   0.7486 0.000000 0.000000 
1 1 1   29    0   15 o   27.780   1.1950   27.780   1.1950   27.780   1.1950 0.000000 0.000000 
1 1 1   29    0   16 o   6.9080   2.8800   6.9080   2.8800   6.9080   2.8800 0.000000 0.000000 
1 1 1   29    0   17 o   11.070   2.9160   11.070   2.9160   11.070   2.9160 0.000000 0.000000 
1 1 1   29    0   18 o   99.900   0.7545   99.900   0.7545   99.900   0.7545 0.000000 0.000000 
1 1 1   29    0   19 o   25.010   1.3040   25.010   1.3040   25.010   1.3040 0.000000 0.000000 
1 1 1   29    0   20 o   26.880   1.1730   26.880   1.1730   26.880   1.1730 0.000000 0.000000 
1 1 1   29    0   21 o   19.770   1.5940   19.770   1.5940   19.770   1.5940 0.000000 0.000000 
1 1 1   29    0   22 o   65.510   0.6922   65.510   0.6922   65.510   0.6922 0.000000 0.000000 
1 1 1   29    0   23 o   65.710   1.0110   65.710   1.0110   65.710   1.0110 0.000000 0.000000 
1 1 1   29    0   24 o   84.460   0.6973   84.460   0.6973   84.460   0.6973 0.000000 0.000000 
1 1 1   29    0   25 o   27.730   1.1550   27.730   1.1550   27.730   1.1550 0.000000 0.000000 
1 1 1   29    0   26 o  110.100   0.7987  110.100   0.7987  110.100   0.7987 0.000000 0.000000 
1 1 1   29    0   27 o   28.680   1.0880   28.680   1.0880   28.680   1.0880 0.000000 0.000000 
1 1 1   29    0   28 o  118.200   0.8380  118.200   0.8380  118.200   0.8380 0.000000 0.000000 
1 1 1   29    0   29 o   5.5110   2.5210   5.5110   2.5210   5.5110   2.5210 0.000000 0.000000 
1 1 1   29    0   30 f   7.5960   2.9150   7.5960   2.9150   7.5960   2.9150 0.000000 0.000000 
1 1 1   29    0   31 o   13.310   2.5630   13.310   2.5630   13.310   2.5630 0.000000 0.000000 
1 1 1   29    0   32 o  114.700   0.8356  114.700   0.8356  114.700   0.8356 0.000000 0.000000 
1 1 1   29    0   33 o   5.7630   2.6260   5.7630   2.6260   5.7630   2.6260 0.000000 0.000000 
1 1 1   29    0   34 o  107.800   0.8024  107.800   0.8024  107.800   0.8024 0.000000 0.000000 
1 1 1   29    0   35 f   45.940   0.8333   45.940   0.8333   45.940   0.8333 0.000000 0.000000 
1 1 1   29    0   36 o   14.020   2.4760   14.020   2.4760   14.020   2.4760 0.000000 0.000000 
1 1 1   29    0   37 o   40.560   0.9474   40.560   0.9474   40.560   0.9474 0.000000 0.000000 
1 1 1   29    0   38 f   65.470   0.7379   65.470   0.7379   65.470   0.7379 0.000000 0.000000 
1 1 1   29    0   39 o   12.710   2.9070   12.710   2.9070   12.710   2.9070 0.000000 0.000000 
1 1 1   29    0   40 o   22.990   1.5870   22.990   1.5870   22.990   1.5870 0.000000 0.000000 
1 1 1   29    0   41 o   31.200   1.1740   31.200   1.1740   31.200   1.1740 0.000000 0.000000 
1 1 1   29    0   42 o   9.2030   3.1190   9.2030   3.1190   9.2030   3.1190 0.000000 0.000000 
1 1 1   29    0   43 o   35.510   1.0060   35.510   1.0060   35.510   1.0060 0.000000 0.000000 
1 1 1   29    0   44 o   4.3230   2.1240   4.3230   2.1240   4.3230   2.1240 0.000000 0.000000 
1 1 1   29    0   45 o   29.000   1.1720   29.000   1.1720   29.000   1.1720 0.000000 0.000000 
1 1 1   29    0   46 o   9.7560   2.9600   9.7560   2.9600   9.7560   2.9600 0.000000 0.000000 
1 1 1   29    0   47 o   31.280   1.0290   31.280   1.0290   31.280   1.0290 0.000000 0.000000 
1 1 1   29    0   48 o   12.420   2.1920   12.420   2.1920   12.420   2.1920 0.000000 0.000000 
1 1 1   29    0   49 o   8.1420   2.7720   8.1420   2.7720   8.1420   2.7720 0.000000 0.000000 
1 1 1   29    0   51 o   23.640   1.3150   23.640   1.3150   23.640   1.3150 0.000000 0.000000 
1 1 1   29    0   52 o   5.7160   2.5120   5.7160   2.5120   5.7160   2.5120 0.000000 0.000000 
1 1 1   29    0   53 o   8.2250   2.7560   8.2250   2.7560   8.2250   2.7560 0.000000 0.000000 
1 1 1   29    0   54 o   15.480   1.6740   15.480   1.6740   15.480   1.6740 0.000000 0.000000 
1 1 1   29    0   55 o   5.6880   2.4580   5.6880   2.4580   5.6880   2.4580 0.000000 0.000000 
1 1 1   29    0   56 o   8.3480   2.7620   8.3480   2.7620   8.3480   2.7620 0.000000 0.000000 
1 1 1   29    1    0 o  117.900   0.8608  117.900   0.8608  117.900   0.8608 0.000000 0.000000 
1 1 1   29    1    1 o   34.350   0.8217   34.270   1.1720   34.440   1.1530 -0.1682000 1.643000 
1 1 1   29    1    2 o   82.320   0.5684   80.960   0.8548   83.670   0.7493 -2.704000 1.137000 
1 1 1   29    1    3 o  126.000   0.6328  126.000   0.8950  126.100   0.8949 -0.9100000E-01 1.266000 
1 1 1   29    1    4 o   62.280   0.6561   61.670   0.7552   62.880   1.0730 -1.204000 1.312000 
1 1 1   29    1    5 o   40.690   0.7610   41.810   0.9543   39.570   1.1860 2.243000 1.522000 
1 1 1   29    1    6 f   14.250   1.8390   15.100   2.4240   13.400   2.7670 1.696000 3.678000 
1 1 1   29    1    7 o  128.900   0.6408  128.700   0.9056  129.000   0.9067 -0.3123000 1.282000 
1 1 1   29    1    8 o  106.200   0.5678  106.600   0.8029  105.800   0.8029 0.8120000 1.136000 
1 1 1   29    1    9 o   87.640   0.5302   87.570   0.7463   87.700   0.7532 -0.1254000 1.060000 
1 1 1   29    1   10 o  112.300   0.5836  112.000   0.8231  112.700   0.8275 -0.6796000 1.167000 
1 1 1   29    1   11 o   30.220   0.8290   29.750   1.1980   30.690   1.1460 -0.9443000 1.658000 
1 1 1   29    1   12 f   23.000   1.0920   23.470   1.5060   22.530   1.5820 0.9447000 2.184000 
1 1 1   29    1   13 o  121.700   0.6094  121.000   0.8551  122.500   0.8684 -1.522000 1.219000 
1 1 1   29    1   14 o  104.500   0.5546  105.100   0.7891  104.000   0.7796 1.079000 1.109000 
1 1 1   29    1   15 o   32.890   0.7489   32.760   1.0490   33.010   1.0690 -0.2468000 1.498000 
1 1 1   29    1   16 o   31.080   0.7787   30.730   1.1000   31.440   1.1020 -0.7176000 1.557000 
1 1 1   29    1   17 o   18.840   1.2220   18.420   1.7610   19.250   1.6950 -0.8251000 2.444000 
1 1 1   29    1   18 o   38.520   0.6397   37.770   0.9050   39.270   0.9044 -1.499000 1.279000 
1 1 1   29    1   19 o   56.130   0.5015   56.580   0.7041   55.680   0.7142 0.8977000 1.003000 
1 1 1   29    1   20 o   35.820   0.6509   35.360   0.9269   36.280   0.9140 -0.9192000 1.302000 
1 1 1   29    1   21 o   40.370   0.6043   40.590   0.8351   40.150   0.8738 0.4333000 1.209000 
1 1 1   29    1   22 o   36.840   0.7350   38.390   1.0270   35.300   1.0520 3.087000 1.470000 
1 1 1   29    1   23 o   19.770   1.3390   16.960   2.1420   22.570   1.6080 -5.606000 2.678000 
1 1 1   29    1   24 o   71.590   0.4826   71.040   0.6845   72.140   0.6805 -1.108000 0.9652000 
1 1 1   29    1   25 o   64.280   0.4861   64.120   0.6902   64.440   0.6848 -0.3176000 0.9723000 
1 1 1   29    1   26 o   55.270   0.5370   56.050   0.7964   54.490   0.7205 1.566000 1.074000 
1 1 1   29    1   27 o   61.710   0.4933   62.370   0.6896   61.050   0.7056 1.317000 0.9866000 
1 1 1   29    1   28 o  101.600   0.5427  102.000   0.7689  101.200   0.7660 0.7947000 1.085000 
1 1 1   29    1   29 o   14.850   1.6110   17.590   1.8120   12.100   2.6630 5.485000 3.221000 
1 1 1   29    1   30 o   21.470   1.0920   22.550   1.4220   20.390   1.6580 2.156000 2.184000 
1 1 1   29    1   31 o   38.890   0.6672   38.690   0.9483   39.090   0.9386 -0.4009000 1.334000 
1 1 1   29    1   32 o   64.280   0.5040   64.180   0.7139   64.380   0.7115 -0.2018000 1.008000 
1 1 1   29    1   33 o   28.320   0.8803   28.300   1.2480   28.330   1.2420 -0.3060000E-01 1.761000 
1 1 1   29    1   34 f   65.040   0.5107   65.120   0.7207   64.960   0.7237 0.1547000 1.021000 
1 1 1   29    1   35 o   16.930   1.4680   19.110   1.7930   14.750   2.3260 4.366000 2.936000 
1 1 1   29    1   36 o   5.6280   1.8310   5.9340   2.6830   5.3220   2.4920 0.6119000 3.662000 
1 1 1   29    1   37 o   36.540   0.7080   36.460   1.0030   36.610   0.9996 -0.1464000 1.416000 
1 1 1   29    1   38 o  103.100   0.5618  102.700   0.7922  103.500   0.7969 -0.7953000 1.124000 
1 1 1   29    1   39 o   35.230   0.7551   36.270   1.0350   34.180   1.0990 2.091000 1.510000 
1 1 1   29    1   40 o   31.500   0.8125   30.380   1.1750   32.630   1.1220 -2.246000 1.625000 
1 1 1   29    1   41 o   48.150   0.5930   48.570   0.8371   47.730   0.8401 0.8384000 1.186000 
1 1 1   29    1   42 o   9.2910   2.0970   11.090   2.9570   7.4930   2.9750 3.598000 4.194000 
1 1 1   29    1   43 o   43.870   0.6018   43.800   0.8454   43.940   0.8568 -0.1356000 1.204000 
1 1 1   29    1   44 o   12.610   1.9010   11.700   2.8450   13.510   2.5230 -1.808000 3.802000 
1 1 1   29    1   45 o   30.880   0.7875   30.930   1.1130   30.830   1.1140 0.9826000E-01 1.575000 
1 1 1   29    1   46 o   17.040   1.3100   18.750   1.7380   15.320   1.9600 3.431000 2.619000 
1 1 1   29    1   47 o   28.530   0.7623   27.050   1.1810   30.010   0.9636 -2.964000 1.525000 
1 1 1   29    1   48 o   14.780   1.3810   15.770   1.9060   13.790   1.9990 1.980000 2.762000 
1 1 1   29    1   49 o   9.4760   1.6560   13.910   2.2390   5.0370   2.4420 8.878000 3.313000 
1 1 1   29    1   50 o   4.9900   1.6460   4.3740   2.1010   5.6070   2.5330 -1.233000 3.291000 
1 1 1   29    1   51 o   18.890   1.0940   17.990   1.5320   19.780   1.5610 -1.794000 2.187000 
1 1 1   29    1   52 o   5.4000   1.6950   4.8250   2.2300   5.9750   2.5530 -1.150000 3.390000 
1 1 1   29    1   53 o   6.0850   1.8310   5.5770   2.5250   6.5940   2.6510 -1.017000 3.662000 
1 1 1   29    1   54 o   11.300   1.6390   10.910   2.3940   11.680   2.2400 -0.7642000 3.279000 
1 1 1   29    1   55 o   8.0180   1.8060   6.0100   2.5240   10.030   2.5840 -4.015000 3.612000 
1 1 1   29    1   56 o   8.7820   1.8690   10.380   2.5600   7.1840   2.7230 3.196000 3.737000 
1 1 1   29    2    0 o   26.290   1.5160   26.290   1.5160   26.290   1.5160 0.000000 0.000000 
1 1 1   29    2    1 o   96.120   0.5473   96.050   0.7760   96.190   0.7719 -0.1381000 1.095000 
1 1 1   29    2    2 o  167.900   0.7912  166.600   1.1110  169.300   1.1270 -2.788000 1.582000 
1 1 1   29    2    3 o   50.830   0.6830   49.330   0.9599   52.320   0.9719 -2.993000 1.366000 
1 1 1   29    2    4 o   90.830   0.6290   91.900   0.8930   89.750   0.8860 2.141000 1.258000 
1 1 1   29    2    5 o   96.670   0.5452   97.240   0.7738   96.110   0.7682 1.122000 1.090000 
1 1 1   29    2    6 o   55.600   0.5915   54.840   0.7815   56.370   0.8880 -1.531000 1.183000 
1 1 1   29    2    7 o   20.020   1.2790   20.030   1.8240   20.000   1.7930 0.2238000E-01 2.557000 
1 1 1   29    2    8 o  163.800   0.7730  165.300   1.1020  162.200   1.0840 3.089000 1.546000 
1 1 1   29    2    9 o  100.300   0.5520  100.700   0.7872   99.880   0.7741 0.7930000 1.104000 
1 1 1   29    2   10 o  163.500   0.7699  164.300   1.0930  162.700   1.0840 1.577000 1.540000 
1 1 1   29    2   11 o   25.850   0.9438   26.490   1.3030   25.210   1.3660 1.277000 1.888000 
1 1 1   29    2   12 o   91.420   0.5241   91.850   0.7449   90.980   0.7374 0.8723000 1.048000 
1 1 1   29    2   13 o  130.500   0.6398  130.700   0.9081  130.200   0.9015 0.4859000 1.280000 
1 1 1   29    2   14 o   75.640   0.4923   75.840   0.6918   75.440   0.7006 0.4011000 0.9846000 
1 1 1   29    2   15 o   50.350   0.5495   49.730   0.7791   50.970   0.7750 -1.241000 1.099000 
1 1 1   29    2   16 o   55.620   0.5141   55.740   0.7334   55.500   0.7206 0.2332000 1.028000 
1 1 1   29    2   17 o   58.110   0.5121   57.730   0.7111   58.490   0.7370 -0.7574000 1.024000 
1 1 1   29    2   18 o   20.630   1.1030   19.510   1.6560   21.750   1.4570 -2.232000 2.206000 
1 1 1   29    2   19 o   28.110   0.8106   28.510   1.1130   27.700   1.1790 0.8137000 1.621000 
1 1 1   29    2   20 o  100.300   0.5320  100.300   0.7511  100.400   0.7535 -0.1475000 1.064000 
1 1 1   29    2   21 o   80.480   0.4914   80.130   0.6982   80.820   0.6917 -0.6891000 0.9828000 
1 1 1   29    2   22 o   62.080   0.5785   61.040   0.8030   63.120   0.8330 -2.082000 1.157000 
1 1 1   29    2   23 o   84.690   0.5795   82.480   0.8049   86.900   0.8338 -4.422000 1.159000 
1 1 1   29    2   24 o   65.960   0.4897   65.670   0.6861   66.240   0.6989 -0.5640000 0.9794000 
1 1 1   29    2   25 o   50.570   0.5249   50.090   0.7364   51.060   0.7483 -0.9632000 1.050000 
1 1 1   29    2   26 o   67.240   0.4862   67.730   0.6916   66.740   0.6836 0.9877000 0.9725000 
1 1 1   29    2   27 o   83.300   0.4977   83.270   0.7028   83.340   0.7048 -0.7854000E-01 0.9953000 
1 1 1   29    2   28 o   15.660   1.4380   14.900   2.1570   16.420   1.9010 -1.520000 2.875000 
1 1 1   29    2   29 o   35.320   0.6835   35.940   0.9445   34.690   0.9883 1.246000 1.367000 
1 1 1   29    2   30 o   49.000   0.5484   48.680   0.7622   49.330   0.7888 -0.6471000 1.097000 
1 1 1   29    2   31 o   46.580   0.5777   46.110   0.8293   47.060   0.8044 -0.9466000 1.155000 
1 1 1   29    2   32 o   14.780   1.7310   17.380   1.9860   12.180   2.8350 5.201000 3.461000 
1 1 1   29    2   33 o   69.710   0.5068   69.800   0.7083   69.630   0.7250 0.1708000 1.014000 
1 1 1   29    2   34 o   60.200   0.5168   60.440   0.7238   59.950   0.7378 0.4889000 1.034000 
1 1 1   29    2   35 o   39.910   0.6486   40.180   0.9198   39.640   0.9147 0.5413000 1.297000 
1 1 1   29    2   36 o   36.540   0.7023   37.630   0.9643   35.460   1.0210 2.168000 1.405000 
1 1 1   29    2   37 o   38.310   0.6907   38.660   0.9650   37.970   0.9884 0.6876000 1.381000 
1 1 1   29    2   38 o   76.710   0.5200   76.800   0.7407   76.620   0.7300 0.1851000 1.040000 
1 1 1   29    2   39 o   44.520   0.6285   44.620   0.8745   44.410   0.9030 0.2133000 1.257000 
1 1 1   29    2   40 o   38.730   0.7005   39.090   0.9718   38.370   1.0090 0.7125000 1.401000 
1 1 1   29    2   41 o   29.290   0.8644   29.220   1.2330   29.350   1.2110 -0.1313000 1.729000 
1 1 1   29    2   42 o   6.8870   2.0250   7.6530   3.0010   6.1210   2.7200 1.531000 4.050000 
1 1 1   29    2   43 o   28.010   0.8795   27.470   1.2750   28.540   1.2120 -1.065000 1.759000 
1 1 1   29    2   44 o   32.740   0.7195   32.790   1.0580   32.680   0.9749 0.1095000 1.439000 
1 1 1   29    2   45 f   27.890   0.8260   28.390   1.2010   27.390   1.1340 0.9933000 1.652000 
1 1 1   29    2   46 o   12.990   1.7190   12.840   2.5250   13.150   2.3340 -0.3023000 3.439000 
1 1 1   29    2   47 o   21.770   1.0970   20.760   1.4860   22.770   1.6150 -2.004000 2.195000 
1 1 1   29    2   48 o   45.430   0.5557   45.360   0.7796   45.510   0.7921 -0.1497000 1.111000 
1 1 1   29    2   49 o   15.710   1.4580   16.410   1.9210   15.010   2.1930 1.400000 2.916000 
1 1 1   29    2   50 o   6.0240   1.8600   5.9180   2.6030   6.1290   2.6580 -0.2112000 3.720000 
1 1 1   29    2   51 f   15.400   1.4700   13.620   2.2920   17.180   1.8390 -3.559000 2.939000 
1 1 1   29    2   52 o   12.690   1.5460   12.070   2.2180   13.320   2.1560 -1.248000 3.093000 
1 1 1   29    2   53 f   10.680   1.7460   9.4790   2.5850   11.870   2.3470 -2.394000 3.491000 
1 1 1   29    2   54 o   5.2600   1.6400   4.1500   2.0070   6.3700   2.5950 -2.220000 3.281000 
1 1 1   29    2   55 o   13.270   1.4380   12.500   2.0910   14.030   1.9730 -1.531000 2.875000 
1 1 1   29    2   56 o   8.2070   2.0930   8.4600   3.1260   7.9550   2.7850 0.5057000 4.186000 
1 1 1   29    3    0 o  139.300   0.9654  139.300   0.9654  139.300   0.9654 0.000000 0.000000 
1 1 1   29    3    1 o  161.200   0.7659  161.200   1.0810  161.300   1.0850 -0.1217000 1.532000 
1 1 1   29    3    2 o   78.900   0.6581   80.270   1.0800   77.540   0.7516 2.726000 1.316000 
1 1 1   29    3    3 o   86.820   0.5345   87.090   0.7648   86.550   0.7469 0.5341000 1.069000 
1 1 1   29    3    4 o   65.200   0.5315   65.590   0.7450   64.800   0.7584 0.7863000 1.063000 
1 1 1   29    3    5 o  199.500   0.9206  199.400   1.3020  199.500   1.3020 -0.1120000E-01 1.841000 
1 1 1   29    3    6 o   72.700   0.5272   72.770   0.7481   72.630   0.7431 0.1421000 1.054000 
1 1 1   29    3    7 o  183.100   0.8520  182.200   1.1990  183.900   1.2110 -1.691000 1.704000 
1 1 1   29    3    8 o  165.400   0.7797  164.300   1.0960  166.400   1.1100 -2.096000 1.559000 
1 1 1   29    3    9 o   77.770   0.5665   77.120   0.8516   78.410   0.7471 -1.295000 1.133000 
1 1 1   29    3   10 o  145.900   0.7024  145.000   0.9886  146.800   0.9980 -1.768000 1.405000 
1 1 1   29    3   11 o   36.420   0.7086   35.870   1.0280   36.980   0.9760 -1.112000 1.417000 
1 1 1   29    3   12 o  155.000   0.7345  155.000   1.0380  155.100   1.0400 -0.1449000 1.469000 
1 1 1   29    3   13 o  113.100   0.5828  112.100   0.8190  114.200   0.8294 -2.153000 1.166000 
1 1 1   29    3   14 o   52.260   0.5464   52.240   0.7687   52.270   0.7766 -0.2750000E-01 1.093000 
1 1 1   29    3   15 o  117.200   0.5907  116.900   0.8324  117.500   0.8384 -0.5523000 1.181000 
1 1 1   29    3   16 o   19.250   1.2280   19.200   1.6920   19.310   1.7810 -0.1031000 2.456000 
1 1 1   29    3   17 o   41.610   0.6076   41.810   0.8586   41.420   0.8600 0.3861000 1.215000 
1 1 1   29    3   18 o   84.810   0.4984   84.790   0.6999   84.840   0.7098 -0.5040000E-01 0.9968000 
1 1 1   29    3   19 o   64.870   0.4901   65.520   0.6930   64.220   0.6932 1.295000 0.9802000 
1 1 1   29    3   20 o  115.600   0.5826  115.700   0.8251  115.600   0.8229 0.1428000 1.165000 
1 1 1   29    3   21 o   37.170   0.6512   38.180   0.9035   36.160   0.9380 2.020000 1.302000 
1 1 1   29    3   22 o   54.780   0.5060   54.780   0.7180   54.780   0.7133 0.1457000E-02 1.012000 
1 1 1   29    3   23 o   69.040   0.5277   68.730   0.8033   69.360   0.6847 -0.6350000 1.055000 
1 1 1   29    3   24 o   97.060   0.5257   97.350   0.7455   96.770   0.7412 0.5806000 1.051000 
1 1 1   29    3   25 o   34.260   0.6953   34.990   0.9535   33.530   1.0120 1.468000 1.391000 
1 1 1   29    3   26 o   62.600   0.4939   62.740   0.6915   62.460   0.7054 0.2782000 0.9878000 
1 1 1   29    3   27 o   94.890   0.5211   94.860   0.7353   94.930   0.7385 -0.7101000E-01 1.042000 
1 1 1   29    3   28 o   57.060   0.5067   56.340   0.7160   57.770   0.7172 -1.430000 1.013000 
1 1 1   29    3   29 o   75.420   0.4969   75.530   0.6962   75.310   0.7091 0.2191000 0.9937000 
1 1 1   29    3   30 o   47.010   0.5729   47.620   0.8018   46.390   0.8186 1.232000 1.146000 
1 1 1   29    3   31 o   43.140   0.6513   43.760   0.9561   42.520   0.8846 1.240000 1.303000 
1 1 1   29    3   32 o   65.810   0.5465   66.480   0.8183   65.140   0.7248 1.346000 1.093000 
1 1 1   29    3   33 o   74.890   0.5050   75.470   0.7159   74.320   0.7124 1.146000 1.010000 
1 1 1   29    3   34 o   33.540   0.7374   32.780   1.0400   34.310   1.0460 -1.531000 1.475000 
1 1 1   29    3   35 o   43.880   0.6113   43.710   0.8710   44.040   0.8580 -0.3321000 1.223000 
1 1 1   29    3   36 f   44.200   0.6097   43.740   0.8606   44.670   0.8640 -0.9348000 1.219000 
1 1 1   29    3   37 o   35.390   0.7296   35.940   1.0140   34.850   1.0490 1.091000 1.459000 
1 1 1   29    3   38 o   33.160   0.7870   33.210   1.0950   33.100   1.1310 0.1092000 1.574000 
1 1 1   29    3   39 o   53.430   0.5664   53.720   0.7968   53.130   0.8052 0.5951000 1.133000 
1 1 1   29    3   40 o   37.500   0.7265   37.870   1.0160   37.140   1.0390 0.7255000 1.453000 
1 1 1   29    3   41 o   16.900   1.5020   17.130   2.0720   16.670   2.1740 0.4602000 3.003000 
1 1 1   29    3   42 o   18.890   1.1970   19.470   1.6980   18.300   1.6880 1.170000 2.394000 
1 1 1   29    3   43 o   8.3650   2.2040   8.9610   3.2420   7.7700   2.9870 1.191000 4.408000 
1 1 1   29    3   44 o   53.590   0.5480   53.380   0.7775   53.800   0.7724 -0.4229000 1.096000 
1 1 1   29    3   45 o   16.970   1.4280   17.910   1.8600   16.030   2.1670 1.874000 2.856000 
1 1 1   29    3   46 o   19.690   1.1940   20.170   1.5990   19.220   1.7740 0.9499000 2.388000 
1 1 1   29    3   47 o   13.060   2.1250   13.470   3.0500   12.640   2.9580 0.8297000 4.249000 
1 1 1   29    3   48 o   31.940   0.7112   31.660   1.0020   32.220   1.0100 -0.5630000 1.422000 
1 1 1   29    3   49 o   15.960   1.6150   14.120   2.5170   17.790   2.0250 -3.667000 3.231000 
1 1 1   29    3   50 o   9.5570   1.9890   11.400   2.7200   7.7110   2.9030 3.691000 3.978000 
1 1 1   29    3   51 o   9.8320   1.8220   6.5350   2.7110   13.130   2.4360 -6.594000 3.645000 
1 1 1   29    3   52 o   8.2710   1.9660   9.4070   2.7750   7.1350   2.7850 2.271000 3.931000 
1 1 1   29    3   53 o   9.8760   1.8210   9.3940   2.5330   10.360   2.6170 -0.9643000 3.642000 
1 1 1   29    3   54 o   7.1660   1.9170   6.5100   2.7150   7.8230   2.7080 -1.312000 3.835000 
1 1 1   29    3   55 o   8.3590   2.0160   8.2520   2.9220   8.4660   2.7780 -0.2144000 4.032000 
1 1 1   29    3   56 o   21.630   1.0620   22.140   1.6600   21.110   1.3260 1.029000 2.125000 
1 1 1   29    4    0 o  150.500   1.0240  150.500   1.0240  150.500   1.0240 0.000000 0.000000 
1 1 1   29    4    1 o  115.600   0.6014  115.900   0.8525  115.300   0.8486 0.6385000 1.203000 
1 1 1   29    4    2 o   71.810   0.5599   73.130   0.7434   70.500   0.8373 2.631000 1.120000 
1 1 1   29    4    3 o  194.100   0.8984  192.900   1.2620  195.400   1.2790 -2.521000 1.797000 
1 1 1   29    4    4 o   87.710   0.5372   88.360   0.7632   87.070   0.7563 1.295000 1.074000 
1 1 1   29    4    5 o   80.180   0.5295   79.680   0.7472   80.680   0.7504 -1.002000 1.059000 
1 1 1   29    4    6 o  103.700   0.5621  104.200   0.7966  103.200   0.7932 1.038000 1.124000 
1 1 1   29    4    7 o  208.400   0.9575  208.600   1.3560  208.100   1.3530 0.5290000 1.915000 
1 1 1   29    4    8 o  142.300   0.6892  142.300   0.9762  142.300   0.9731 0.2754000E-01 1.378000 
1 1 1   29    4    9 o   62.400   0.5328   62.440   0.7535   62.360   0.7535 0.8056000E-01 1.066000 
1 1 1   29    4   10 o   81.480   0.5152   81.820   0.7340   81.140   0.7232 0.6826000 1.030000 
1 1 1   29    4   11 o   69.210   0.5130   69.070   0.7363   69.340   0.7145 -0.2649000 1.026000 
1 1 1   29    4   12 f  140.200   0.6789  140.700   0.9646  139.800   0.9557 0.8855000 1.358000 
1 1 1   29    4   13 o   47.030   0.5723   46.170   0.8206   47.890   0.7978 -1.717000 1.145000 
1 1 1   29    4   14 o   39.200   0.6516   39.050   0.9246   39.360   0.9183 -0.3146000 1.303000 
1 1 1   29    4   15 o   67.440   0.4971   66.610   0.7082   68.280   0.6979 -1.677000 0.9943000 
1 1 1   29    4   16 o   44.660   0.5824   45.580   0.8221   43.750   0.8253 1.831000 1.165000 
1 1 1   29    4   17 o   14.130   1.6710   14.820   2.2220   13.450   2.4960 1.367000 3.342000 
1 1 1   29    4   18 o   84.090   0.5015   84.300   0.7086   83.870   0.7100 0.4325000 1.003000 
1 1 1   29    4   19 o   53.550   0.5132   52.980   0.7304   54.120   0.7210 -1.137000 1.026000 
1 1 1   29    4   20 o   53.060   0.5120   52.860   0.7305   53.260   0.7177 -0.4054000 1.024000 
1 1 1   29    4   21 o   47.870   0.5435   47.180   0.7669   48.560   0.7704 -1.384000 1.087000 
1 1 1   29    4   22 o   61.450   0.4968   61.240   0.7038   61.650   0.7014 -0.4119000 0.9936000 
1 1 1   29    4   23 o   65.350   0.4921   64.840   0.6932   65.860   0.6987 -1.021000 0.9843000 
1 1 1   29    4   24 o  136.400   0.6575  136.700   0.9316  136.100   0.9281 0.5569000 1.315000 
1 1 1   29    4   25 o   57.690   0.4982   58.460   0.6991   56.910   0.7099 1.541000 0.9964000 
1 1 1   29    4   26 o   92.880   0.5165   93.350   0.7337   92.410   0.7271 0.9357000 1.033000 
1 1 1   29    4   27 o   72.810   0.4866   72.870   0.6914   72.760   0.6848 0.1114000 0.9731000 
1 1 1   29    4   28 o   44.690   0.6277   42.430   0.9845   46.950   0.7789 -4.520000 1.255000 
1 1 1   29    4   29 o   84.620   0.5076   85.440   0.7234   83.790   0.7123 1.644000 1.015000 
1 1 1   29    4   30 o   79.560   0.5415   79.950   0.7103   79.170   0.8176 0.7831000 1.083000 
1 1 1   29    4   31 o   33.640   0.8036   34.290   1.0220   33.000   1.2410 1.284000 1.607000 
1 1 1   29    4   32 o   28.630   0.9217   27.600   1.4190   29.660   1.1770 -2.067000 1.843000 
1 1 1   29    4   33 o   60.530   0.5182   60.920   0.7279   60.140   0.7378 0.7824000 1.036000 
1 1 1   29    4   34 o   13.680   1.7600   13.940   2.3980   13.420   2.5780 0.5267000 3.521000 
1 1 1   29    4   35 o   15.110   1.6560   13.130   2.6200   17.090   2.0270 -3.959000 3.312000 
1 1 1   29    4   36 o   28.450   0.8962   28.850   1.2420   28.060   1.2920 0.7899000 1.792000 
1 1 1   29    4   37 o   36.150   0.7027   35.480   0.9891   36.810   0.9983 -1.330000 1.405000 
1 1 1   29    4   38 o   14.320   1.7800   14.480   2.5070   14.170   2.5280 0.3104000 3.560000 
1 1 1   29    4   39 o   74.380   0.5204   73.600   0.7321   75.160   0.7398 -1.553000 1.041000 
1 1 1   29    4   40 o   10.740   2.0180   8.5250   3.0990   12.950   2.5850 -4.424000 4.035000 
1 1 1   29    4   41 o   11.230   2.0410   11.350   2.9590   11.110   2.8120 0.2355000 4.082000 
1 1 1   29    4   42 o   15.820   1.4560   17.630   1.9340   14.020   2.1760 3.609000 2.911000 
1 1 1   29    4   43 o   14.290   1.7740   11.670   2.8960   16.900   2.0490 -5.231000 3.548000 
1 1 1   29    4   44 o   32.600   0.7811   33.470   1.0490   31.720   1.1580 1.751000 1.562000 
1 1 1   29    4   45 o   23.440   1.0200   23.340   1.4460   23.540   1.4380 -0.2009000 2.039000 
1 1 1   29    4   46 o   27.340   0.9087   27.520   1.3060   27.170   1.2640 0.3456000 1.817000 
1 1 1   29    4   47 o   16.430   1.7760   17.270   2.0340   15.600   2.9130 1.674000 3.553000 
1 1 1   29    4   48 o   10.480   1.9430   8.7720   2.9150   12.190   2.5690 -3.416000 3.886000 
1 1 1   29    4   49 o   25.960   1.0240   21.410   1.6540   30.500   1.2080 -9.094000 2.048000 
1 1 1   29    4   50 o   12.040   1.8970   12.350   2.5260   11.730   2.8310 0.6156000 3.794000 
1 1 1   29    4   51 o   11.400   1.9010   9.3570   2.8650   13.440   2.4990 -4.081000 3.802000 
1 1 1   29    4   52 f   11.360   2.0980   10.960   3.2380   11.760   2.6700 -0.7970000 4.197000 
1 1 1   29    4   53 o   11.120   1.8590   7.7990   3.1450   14.440   1.9810 -6.645000 3.717000 
1 1 1   29    4   54 o   8.7850   2.1020   9.3510   3.1980   8.2180   2.7300 1.133000 4.205000 
1 1 1   29    4   55 o   11.200   1.7520   8.8440   2.8010   13.550   2.1050 -4.708000 3.504000 
1 1 1   29    4   56 o   20.490   0.9882   19.920   1.4550   21.050   1.3370 -1.135000 1.976000 
1 1 1   29    5    0 o  180.200   1.1930  180.200   1.1930  180.200   1.1930 0.000000 0.000000 
1 1 1   29    5    1 o   16.420   1.7490   18.040   2.0970   14.810   2.8000 3.220000 3.498000 
1 1 1   29    5    2 o   54.090   0.5829   54.120   0.8117   54.050   0.8368 0.6759000E-01 1.166000 
1 1 1   29    5    3 o  171.400   0.8049  170.900   1.1360  171.900   1.1410 -0.9474000 1.610000 
1 1 1   29    5    4 f   59.340   0.5581   59.580   0.8018   59.090   0.7766 0.4930000 1.116000 
1 1 1   29    5    5 o   46.750   0.6231   46.370   0.8824   47.120   0.8800 -0.7495000 1.246000 
1 1 1   29    5    6 f  140.300   0.6815  140.600   0.9662  140.000   0.9614 0.6677000 1.363000 
1 1 1   29    5    7 o  119.500   0.6090  119.700   0.8645  119.300   0.8579 0.4364000 1.218000 
1 1 1   29    5    8 o  128.800   0.6408  128.900   0.9062  128.800   0.9062 0.1623000 1.282000 
1 1 1   29    5    9 o   54.770   0.5572   54.160   0.8021   55.380   0.7735 -1.219000 1.114000 
1 1 1   29    5   10 o   44.100   0.6264   44.560   0.8967   43.640   0.8748 0.9246000 1.253000 
1 1 1   29    5   11 f  124.300   0.6215  124.800   0.8847  123.800   0.8730 1.003000 1.243000 
1 1 1   29    5   12 o  128.600   0.6359  128.600   0.9006  128.600   0.8981 0.1361000E-01 1.272000 
1 1 1   29    5   13 f   24.430   0.9772   24.890   1.3330   23.960   1.4290 0.9278000 1.954000 
1 1 1   29    5   14 o   32.660   0.7363   33.130   1.0570   32.200   1.0250 0.9350000 1.473000 
1 1 1   29    5   15 o   12.650   1.9010   13.370   2.5820   11.920   2.7920 1.443000 3.803000 
1 1 1   29    5   16 o   77.430   0.4933   76.480   0.6904   78.380   0.7048 -1.903000 0.9867000 
1 1 1   29    5   17 o   19.260   1.2130   19.970   1.6240   18.560   1.8020 1.414000 2.426000 
1 1 1   29    5   18 o   35.530   0.6655   34.870   0.9452   36.190   0.9371 -1.325000 1.331000 
1 1 1   29    5   19 o   21.030   1.0680   20.160   1.5830   21.900   1.4350 -1.747000 2.136000 
1 1 1   29    5   20 o   45.110   0.5577   44.500   0.7899   45.720   0.7874 -1.220000 1.115000 
1 1 1   29    5   21 o   47.290   0.5509   47.140   0.7839   47.450   0.7744 -0.3104000 1.102000 
1 1 1   29    5   22 o   64.880   0.5707   64.110   0.8103   65.660   0.8040 -1.555000 1.141000 
1 1 1   29    5   23 o   93.840   0.5178   93.740   0.7342   93.930   0.7304 -0.1850000 1.036000 
1 1 1   29    5   24 o  138.100   0.6661  138.900   0.9453  137.400   0.9387 1.519000 1.332000 
1 1 1   29    5   25 o   76.050   0.4906   75.940   0.6921   76.160   0.6955 -0.2205000 0.9812000 
1 1 1   29    5   26 o   58.010   0.5014   58.150   0.7005   57.870   0.7175 0.2795000 1.003000 
1 1 1   29    5   27 o   86.900   0.5076   86.870   0.7137   86.930   0.7221 -0.6290000E-01 1.015000 
1 1 1   29    5   28 o   6.5150   1.9030   7.7900   2.9150   5.2400   2.4460 2.550000 3.805000 
1 1 1   29    5   29 o   53.850   0.5188   53.440   0.7351   54.260   0.7323 -0.8208000 1.038000 
1 1 1   29    5   30 o   78.770   0.5025   78.620   0.7028   78.920   0.7183 -0.3084000 1.005000 
1 1 1   29    5   31 o   35.700   0.8150   35.060   1.1280   36.340   1.1770 -1.279000 1.630000 
1 1 1   29    5   32 o   33.540   0.8995   33.650   1.2530   33.430   1.2910 0.2196000 1.799000 
1 1 1   29    5   33 o   18.850   1.2720   19.670   1.6340   18.030   1.9500 1.634000 2.543000 
1 1 1   29    5   34 o   27.480   0.8689   28.380   1.1820   26.570   1.2740 1.817000 1.738000 
1 1 1   29    5   35 o   40.180   0.6593   41.020   0.9146   39.340   0.9497 1.678000 1.319000 
1 1 1   29    5   36 o   94.150   0.5394   94.430   0.7644   93.870   0.7613 0.5652000 1.079000 
1 1 1   29    5   37 o   20.740   1.1980   20.270   1.7220   21.210   1.6660 -0.9474000 2.396000 
1 1 1   29    5   38 o   6.8180   2.0220   7.0270   2.9300   6.6100   2.7880 0.4168000 4.044000 
1 1 1   29    5   39 o   51.610   0.5789   51.850   0.8104   51.360   0.8268 0.4933000 1.158000 
1 1 1   29    5   40 o   22.570   1.0600   22.600   1.5840   22.540   1.4090 0.6324000E-01 2.120000 
1 1 1   29    5   41 o   23.330   1.0900   22.770   1.5300   23.900   1.5520 -1.130000 2.179000 
1 1 1   29    5   42 o   11.140   2.0270   8.6130   3.0650   13.670   2.6530 -5.057000 4.054000 
1 1 1   29    5   43 o   9.9630   2.1680   7.5420   2.9880   12.380   3.1420 -4.842000 4.336000 
1 1 1   29    5   44 o   42.030   0.6214   42.300   0.8684   41.750   0.8889 0.5471000 1.243000 
1 1 1   29    5   45 o   21.750   1.1000   23.010   1.4360   20.480   1.6670 2.529000 2.200000 
1 1 1   29    5   46 o   24.090   0.9801   25.210   1.2850   22.970   1.4800 2.241000 1.960000 
1 1 1   29    5   47 o   30.210   0.7562   30.550   1.0550   29.870   1.0830 0.6847000 1.512000 
1 1 1   29    5   48 o   8.2780   2.0590   7.6310   2.8730   8.9260   2.9510 -1.295000 4.118000 
1 1 1   29    5   49 o   27.440   1.1570   27.510   1.9060   27.370   1.3110 0.1420000 2.314000 
1 1 1   29    5   50 o   16.750   1.5610   16.150   2.5660   17.350   1.7770 -1.200000 3.121000 
1 1 1   29    5   51 o   7.4610   2.1390   7.3560   3.0950   7.5650   2.9540 -0.2089000 4.279000 
1 1 1   29    5   52 f   18.690   1.3980   21.040   1.9400   16.340   2.0150 4.697000 2.796000 
1 1 1   29    5   53 o   11.570   2.1520   10.590   3.3540   12.540   2.6970 -1.958000 4.304000 
1 1 1   29    5   54 o   9.6140   1.9850   11.290   2.8850   7.9350   2.7270 3.359000 3.970000 
1 1 1   29    5   55 o   11.730   1.8310   10.650   2.9070   12.810   2.2280 -2.160000 3.663000 
1 1 1   29    5   56 o   13.190   1.6270   12.100   2.5940   14.290   1.9660 -2.194000 3.255000 
1 1 1   29    6    0 o   90.020   0.7734   90.020   0.7734   90.020   0.7734 0.000000 0.000000 
1 1 1   29    6    1 o   94.580   0.5440   95.010   0.7768   94.140   0.7617 0.8712000 1.088000 
1 1 1   29    6    2 o   40.020   0.7035   41.030   0.9351   39.020   1.0510 2.010000 1.407000 
1 1 1   29    6    3 o   90.220   0.5408   90.760   0.7710   89.690   0.7584 1.066000 1.082000 
1 1 1   29    6    4 o   71.930   0.5278   71.840   0.7549   72.020   0.7379 -0.1833000 1.056000 
1 1 1   29    6    5 o   66.330   0.5247   66.700   0.7398   65.970   0.7443 0.7286000 1.049000 
1 1 1   29    6    6 o   85.810   0.5277   85.220   0.7469   86.410   0.7457 -1.195000 1.055000 
1 1 1   29    6    7 o  115.300   0.5946  115.100   0.8383  115.500   0.8435 -0.4496000 1.189000 
1 1 1   29    6    8 o  114.200   0.5899  113.500   0.8291  114.900   0.8395 -1.401000 1.180000 
1 1 1   29    6    9 f   31.940   0.8098   32.930   1.0680   30.950   1.2180 1.983000 1.620000 
1 1 1   29    6   10 o   77.720   0.5107   77.030   0.7103   78.400   0.7339 -1.369000 1.021000 
1 1 1   29    6   11 o  154.200   0.7326  154.300   1.0370  154.100   1.0350 0.1568000 1.465000 
1 1 1   29    6   12 o   84.250   0.5110   84.760   0.7285   83.740   0.7167 1.015000 1.022000 
1 1 1   29    6   13 o   69.310   0.5003   69.820   0.7011   68.790   0.7139 1.038000 1.001000 
1 1 1   29    6   14 o   61.040   0.5049   60.260   0.7122   61.820   0.7157 -1.563000 1.010000 
1 1 1   29    6   15 o   80.740   0.5042   81.390   0.7145   80.080   0.7115 1.307000 1.008000 
1 1 1   29    6   16 o   78.110   0.4952   76.790   0.6915   79.430   0.7091 -2.636000 0.9905000 
1 1 1   29    6   17 o   60.720   0.5431   59.700   0.8256   61.740   0.7058 -2.040000 1.086000 
1 1 1   29    6   18 o   42.670   0.6301   43.050   0.9335   42.290   0.8464 0.7559000 1.260000 
1 1 1   29    6   19 o   28.070   0.8188   28.340   1.1350   27.810   1.1800 0.5330000 1.638000 
1 1 1   29    6   20 o   81.810   0.4941   81.130   0.6991   82.490   0.6985 -1.353000 0.9882000 
1 1 1   29    6   21 o   60.590   0.5330   59.780   0.8063   61.400   0.6972 -1.616000 1.066000 
1 1 1   29    6   22 o   30.480   0.9139   31.250   1.2420   29.710   1.3410 1.537000 1.828000 
1 1 1   29    6   23 o   72.390   0.5268   73.330   0.7937   71.460   0.6928 1.868000 1.054000 
1 1 1   29    6   24 o  114.100   0.5797  114.500   0.8234  113.600   0.8163 0.9702000 1.159000 
1 1 1   29    6   25 o   28.380   0.8043   29.800   1.0800   26.960   1.1920 2.837000 1.609000 
1 1 1   29    6   26 o   11.460   1.8930   10.150   2.8580   12.770   2.4830 -2.625000 3.786000 
1 1 1   29    6   27 f   86.640   0.5036   87.710   0.7120   85.580   0.7122 2.129000 1.007000 
1 1 1   29    6   28 o   44.250   0.5671   45.210   0.7907   43.300   0.8133 1.910000 1.134000 
1 1 1   29    6   29 o   53.700   0.5117   53.260   0.7288   54.150   0.7186 -0.8931000 1.023000 
1 1 1   29    6   30 o   30.840   0.7747   31.200   1.0850   30.470   1.1070 0.7335000 1.549000 
1 1 1   29    6   31 f   63.200   0.5894   62.920   0.8162   63.480   0.8506 -0.5539000 1.179000 
1 1 1   29    6   32 o   49.140   0.5759   49.930   0.8084   48.360   0.8205 1.578000 1.152000 
1 1 1   29    6   33 o   30.200   0.8089   30.720   1.1080   29.680   1.1780 1.035000 1.618000 
1 1 1   29    6   34 o   57.400   0.5337   57.840   0.7473   56.970   0.7621 0.8701000 1.067000 
1 1 1   29    6   35 o   44.130   0.6138   44.620   0.8642   43.650   0.8718 0.9701000 1.228000 
1 1 1   29    6   36 o  111.100   0.5558  110.200   0.8227  111.900   0.7477 -1.634000 1.112000 
1 1 1   29    6   37 o   44.380   0.5935   44.850   0.8674   43.910   0.8103 0.9334000 1.187000 
1 1 1   29    6   38 o   27.510   0.9077   27.700   1.2290   27.320   1.3360 0.3849000 1.815000 
1 1 1   29    6   39 o   32.440   0.8169   31.640   1.1530   33.250   1.1570 -1.614000 1.634000 
1 1 1   29    6   40 o   21.820   1.1950   23.010   1.5490   20.640   1.8200 2.372000 2.390000 
1 1 1   29    6   41 o   13.040   1.9270   13.100   2.6810   12.980   2.7680 0.1254000 3.853000 
1 1 1   29    6   42 o   25.030   0.9916   26.460   1.2910   23.610   1.5050 2.858000 1.983000 
1 1 1   29    6   43 o   17.240   1.7930   12.480   2.7260   22.010   2.3300 -9.528000 3.586000 
1 1 1   29    6   44 f   39.900   0.6412   40.110   0.8853   39.690   0.9278 0.4251000 1.282000 
1 1 1   29    6   45 o   19.270   1.2100   19.140   1.7110   19.410   1.7110 -0.2687000 2.420000 
1 1 1   29    6   46 o   19.700   1.2150   22.710   1.3960   16.680   1.9890 6.037000 2.430000 
1 1 1   29    6   47 o   10.690   2.0300   14.140   2.8560   7.2410   2.8850 6.902000 4.059000 
1 1 1   29    6   48 o   27.260   0.9517   29.290   1.4230   25.230   1.2640 4.059000 1.903000 
1 1 1   29    6   49 o   41.550   0.7692   47.160   1.2360   35.930   0.9163 11.23000 1.538000 
1 1 1   29    6   50 o   7.4690   2.0810   6.7280   2.9810   8.2100   2.9040 -1.482000 4.161000 
1 1 1   29    6   51 o   10.700   2.0910   9.6720   3.0930   11.730   2.8160 -2.059000 4.183000 
1 1 1   29    6   52 o   24.480   1.1280   22.160   1.8650   26.810   1.2700 -4.649000 2.256000 
1 1 1   29    6   53 o   9.9430   2.0890   8.9700   3.1590   10.920   2.7340 -1.945000 4.178000 
1 1 1   29    6   54 o   9.5000   2.0310   10.390   3.0080   8.6080   2.7290 1.784000 4.061000 
1 1 1   29    6   55 f   10.570   1.9330   8.1130   3.1820   13.030   2.1970 -4.915000 3.867000 
1 1 1   29    6   56 o   6.4910   1.8870   5.4050   2.5630   7.5770   2.7690 -2.172000 3.773000 
1 1 1   29    7    0 o   16.750   2.2280   16.750   2.2280   16.750   2.2280 0.000000 0.000000 
1 1 1   29    7    1 o  129.400   0.6449  129.300   0.9146  129.400   0.9095 -0.1286000 1.290000 
1 1 1   29    7    2 o   18.360   1.4450   18.760   1.9310   17.950   2.1490 0.8101000 2.889000 
1 1 1   29    7    3 o  131.000   0.6503  131.500   0.9257  130.500   0.9136 0.9630000 1.301000 
1 1 1   29    7    4 o   74.030   0.5269   73.710   0.7545   74.350   0.7358 -0.6396000 1.054000 
1 1 1   29    7    5 o   57.130   0.5460   57.280   0.7621   56.970   0.7821 0.3094000 1.092000 
1 1 1   29    7    6 o   55.830   0.5478   55.970   0.7694   55.700   0.7800 0.2742000 1.096000 
1 1 1   29    7    7 o   58.730   0.5450   59.070   0.7553   58.390   0.7859 0.6831000 1.090000 
1 1 1   29    7    8 o   95.410   0.5406   94.540   0.7598   96.280   0.7693 -1.743000 1.081000 
1 1 1   29    7    9 o   14.790   1.7160   13.860   2.5240   15.720   2.3250 -1.864000 3.431000 
1 1 1   29    7   10 o  111.100   0.5781  110.600   0.8164  111.500   0.8187 -0.9147000 1.156000 
1 1 1   29    7   11 o   88.690   0.5214   89.060   0.7394   88.310   0.7352 0.7531000 1.043000 
1 1 1   29    7   12 o   83.590   0.5118   83.530   0.7279   83.640   0.7196 -0.1175000 1.024000 
1 1 1   29    7   13 o  123.700   0.6162  122.400   0.8616  125.100   0.8811 -2.682000 1.232000 
1 1 1   29    7   14 o   15.760   1.5650   14.280   2.4290   17.230   1.9750 -2.945000 3.130000 
1 1 1   29    7   15 o   85.630   0.5106   85.270   0.7235   86.000   0.7207 -0.7316000 1.021000 
1 1 1   29    7   16 o   67.370   0.4971   67.260   0.6845   67.480   0.7210 -0.2275000 0.9941000 
1 1 1   29    7   17 o   47.090   0.5607   46.900   0.7921   47.280   0.7938 -0.3736000 1.121000 
1 1 1   29    7   18 o   47.010   0.5539   47.500   0.7587   46.510   0.8074 0.9868000 1.108000 
1 1 1   29    7   19 o   51.440   0.5236   51.600   0.7423   51.290   0.7387 0.3115000 1.047000 
1 1 1   29    7   20 o  102.600   0.5445  101.900   0.7668  103.300   0.7733 -1.385000 1.089000 
1 1 1   29    7   21 o   65.300   0.5292   66.500   0.7936   64.110   0.7003 2.385000 1.058000 
1 1 1   29    7   22 o   33.860   0.7113   33.000   1.0340   34.710   0.9770 -1.713000 1.423000 
1 1 1   29    7   23 o   91.770   0.5147   92.170   0.7309   91.370   0.7249 0.8009000 1.029000 
1 1 1   29    7   24 o  102.500   0.5434  102.500   0.7682  102.600   0.7687 -0.1191000 1.087000 
1 1 1   29    7   25 o   39.730   0.6175   39.800   0.8639   39.670   0.8826 0.1326000 1.235000 
1 1 1   29    7   26 o   34.800   0.6899   33.760   1.0040   35.840   0.9468 -2.088000 1.380000 
1 1 1   29    7   27 o   60.970   0.4978   60.960   0.6963   60.970   0.7115 -0.1019000E-01 0.9956000 
1 1 1   29    7   28 o   24.020   0.9471   24.430   1.3170   23.610   1.3610 0.8277000 1.894000 
1 1 1   29    7   29 f   23.620   0.9996   25.150   1.3110   22.100   1.5090 3.057000 1.999000 
1 1 1   29    7   30 o   34.460   0.7105   33.970   1.0160   34.960   0.9938 -0.9937000 1.421000 
1 1 1   29    7   31 o   5.6580   1.7800   7.1190   2.8930   4.1970   2.0760 2.923000 3.560000 
1 1 1   29    7   32 o   48.580   0.6197   48.740   0.9153   48.420   0.8357 0.3249000 1.239000 
1 1 1   29    7   33 f   18.680   1.2150   18.610   1.7840   18.760   1.6500 -0.1496000 2.430000 
1 1 1   29    7   34 o   57.050   0.5145   56.500   0.7627   57.590   0.6908 -1.084000 1.029000 
1 1 1   29    7   35 o   39.810   0.6396   40.070   0.9287   39.550   0.8796 0.5249000 1.279000 
1 1 1   29    7   36 o   79.070   0.5233   78.800   0.7330   79.340   0.7470 -0.5352000 1.047000 
1 1 1   29    7   37 o   37.460   0.7181   36.430   1.0130   38.480   1.0180 -2.045000 1.436000 
1 1 1   29    7   38 o   23.220   1.2200   21.710   1.8110   24.720   1.6360 -3.007000 2.440000 
1 1 1   29    7   39 o   32.400   0.8779   32.690   1.3060   32.110   1.1730 0.5811000 1.756000 
1 1 1   29    7   40 o   38.200   0.7060   39.960   0.9388   36.430   1.0550 3.533000 1.412000 
1 1 1   29    7   41 f   21.280   1.1630   20.360   1.6840   22.190   1.6060 -1.838000 2.327000 
1 1 1   29    7   42 o   19.400   1.2970   21.970   1.5400   16.840   2.0880 5.125000 2.595000 
1 1 1   29    7   43 o   13.180   1.8440   14.350   2.3130   12.010   2.8710 2.335000 3.687000 
1 1 1   29    7   44 o   19.660   1.3910   21.990   1.9830   17.330   1.9510 4.667000 2.782000 
1 1 1   29    7   45 o   15.460   1.7560   16.470   2.6130   14.440   2.3470 2.029000 3.513000 
1 1 1   29    7   46 f   8.5040   2.2300   9.9630   3.3970   7.0460   2.8900 2.917000 4.461000 
1 1 1   29    7   47 o   19.290   1.3260   22.070   1.8550   16.510   1.8950 5.560000 2.652000 
1 1 1   29    7   48 o   10.210   2.0510   8.5940   3.0860   11.820   2.7030 -3.228000 4.102000 
1 1 1   29    7   49 o   23.110   1.9510   12.600   3.6890   33.630   1.2690 -21.03000 3.901000 
1 1 1   29    7   50 f   11.610   1.9190   9.3610   3.1590   13.860   2.1810 -4.501000 3.839000 
1 1 1   29    7   51 o   11.450   2.0550   13.040   2.8170   9.8490   2.9930 3.193000 4.110000 
1 1 1   29    7   52 f   26.320   1.0600   22.390   1.7940   30.240   1.1310 -7.852000 2.121000 
1 1 1   29    7   53 o   7.7480   2.0810   6.6600   2.9830   8.8370   2.9020 -2.176000 4.162000 
1 1 1   29    7   54 o   6.0890   1.9100   6.2780   2.8490   5.9000   2.5460 0.3774000 3.821000 
1 1 1   29    7   55 o   20.150   1.1970   19.660   1.9380   20.640   1.4060 -0.9777000 2.394000 
1 1 1   29    7   56 o   7.8110   1.9980   8.2140   2.8580   7.4080   2.7910 0.8062000 3.995000 
1 1 1   29    8    0 o   52.050   0.8631   52.050   0.8631   52.050   0.8631 0.000000 0.000000 
1 1 1   29    8    1 o  108.600   0.5774  108.900   0.8209  108.300   0.8121 0.5950000 1.155000 
1 1 1   29    8    2 o   69.940   0.5294   70.100   0.7499   69.770   0.7476 0.3382000 1.059000 
1 1 1   29    8    3 o  129.600   0.6472  130.000   0.9169  129.300   0.9135 0.6841000 1.294000 
1 1 1   29    8    4 o  114.700   0.5974  115.300   0.8489  114.100   0.8408 1.225000 1.195000 
1 1 1   29    8    5 o   89.230   0.5309   89.010   0.7533   89.460   0.7482 -0.4493000 1.062000 
1 1 1   29    8    6 o  119.800   0.6063  119.100   0.8542  120.600   0.8606 -1.503000 1.213000 
1 1 1   29    8    7 o   70.190   0.5140   69.860   0.7247   70.520   0.7292 -0.6654000 1.028000 
1 1 1   29    8    8 o   79.800   0.5152   79.270   0.7220   80.340   0.7350 -1.069000 1.030000 
1 1 1   29    8    9 o   98.820   0.5477   98.400   0.7745   99.240   0.7746 -0.8460000 1.095000 
1 1 1   29    8   10 o  111.600   0.5811  111.700   0.8252  111.500   0.8183 0.1476000 1.162000 
1 1 1   29    8   11 o   96.290   0.5371   96.320   0.7672   96.270   0.7520 0.5031000E-01 1.074000 
1 1 1   29    8   12 o   67.090   0.5085   67.310   0.7346   66.860   0.7032 0.4549000 1.017000 
1 1 1   29    8   13 o   31.910   0.7765   31.380   1.0910   32.450   1.1050 -1.070000 1.553000 
1 1 1   29    8   14 o   35.460   0.7086   35.570   0.9981   35.360   1.0060 0.2105000 1.417000 
1 1 1   29    8   15 o   38.780   0.6506   38.930   0.9308   38.640   0.9092 0.2921000 1.301000 
1 1 1   29    8   16 o   76.890   0.5425   76.280   0.8180   77.500   0.7129 -1.219000 1.085000 
1 1 1   29    8   17 o   77.360   0.4949   77.630   0.6975   77.100   0.7022 0.5276000 0.9898000 
1 1 1   29    8   18 o   62.750   0.5012   63.540   0.7042   61.950   0.7133 1.592000 1.002000 
1 1 1   29    8   19 f  113.500   0.5774  113.700   0.8177  113.400   0.8154 0.3168000 1.155000 
1 1 1   29    8   20 o   89.340   0.5489   89.530   0.7206   89.150   0.8281 0.3787000 1.098000 
1 1 1   29    8   21 o   87.830   0.5929   87.120   0.8226   88.530   0.8541 -1.412000 1.186000 
1 1 1   29    8   22 o   35.780   0.7249   36.040   1.0780   35.510   0.9699 0.5245000 1.450000 
1 1 1   29    8   23 o  107.500   0.5569  107.500   0.7885  107.600   0.7866 -0.1700000 1.114000 
1 1 1   29    8   24 o   73.060   0.4899   72.170   0.6857   73.960   0.6999 -1.784000 0.9798000 
1 1 1   29    8   25 o   80.480   0.4963   80.130   0.6963   80.830   0.7075 -0.7085000 0.9927000 
1 1 1   29    8   26 o   54.310   0.5190   53.830   0.7384   54.800   0.7294 -0.9718000 1.038000 
1 1 1   29    8   27 o   37.490   0.6486   37.090   0.9283   37.900   0.9060 -0.8117000 1.297000 
1 1 1   29    8   28 o   14.790   1.5340   14.720   2.1800   14.870   2.1600 -0.1471000 3.069000 
1 1 1   29    8   29 o   9.3730   2.1170   9.9360   2.9620   8.8110   3.0240 1.124000 4.233000 
1 1 1   29    8   30 o   17.070   1.3330   16.680   1.9820   17.470   1.7840 -0.7880000 2.666000 
1 1 1   29    8   31 f   16.150   1.4420   17.520   1.9150   14.780   2.1580 2.738000 2.885000 
1 1 1   29    8   32 o   39.450   0.6186   40.290   0.9148   38.620   0.8331 1.663000 1.237000 
1 1 1   29    8   33 o   27.620   0.9005   27.400   1.2560   27.830   1.2900 -0.4345000 1.801000 
1 1 1   29    8   34 o   16.670   1.4990   16.000   2.1830   17.350   2.0540 -1.346000 2.998000 
1 1 1   29    8   35 o   71.510   0.5220   71.720   0.7330   71.300   0.7434 0.4192000 1.044000 
1 1 1   29    8   36 o   63.040   0.5414   62.710   0.7650   63.380   0.7664 -0.6730000 1.083000 
1 1 1   29    8   37 o   30.830   0.8601   28.180   1.3100   33.490   1.1150 -5.311000 1.720000 
1 1 1   29    8   38 o   48.420   0.6127   48.170   0.8625   48.660   0.8703 -0.4867000 1.225000 
1 1 1   29    8   39 o   33.880   0.7910   34.290   1.0800   33.470   1.1560 0.8233000 1.582000 
1 1 1   29    8   40 o   43.590   0.6503   44.690   0.8830   42.500   0.9548 2.190000 1.301000 
1 1 1   29    8   41 o   7.4640   2.1990   6.9170   3.0980   8.0110   3.1220 -1.094000 4.398000 
1 1 1   29    8   42 o   8.5670   2.3320   8.8280   3.4700   8.3060   3.1170 0.5225000 4.664000 
1 1 1   29    8   43 o   24.880   1.1600   26.050   1.7600   23.710   1.5100 2.333000 2.319000 
1 1 1   29    8   44 o   9.7900   2.3510   10.100   3.5320   9.4770   3.1030 0.6273000 4.702000 
1 1 1   29    8   45 o   10.490   2.1690   12.250   3.0430   8.7260   3.0910 3.525000 4.338000 
1 1 1   29    8   46 o   22.580   1.1470   22.560   1.6370   22.600   1.6060 -0.3416000E-01 2.294000 
1 1 1   29    8   47 o   14.560   1.7460   10.030   3.0620   19.100   1.6770 -9.074000 3.491000 
1 1 1   29    8   48 o   5.9620   1.8880   6.5000   2.8340   5.4250   2.4960 1.075000 3.777000 
1 1 1   29    8   49 o   5.5580   2.5340  ?   ?    5.5580   2.5340      ?      ? 
1 1 1   29    8   50 o   17.260   1.3440   17.390   2.0400   17.130   1.7520 0.2522000 2.689000 
1 1 1   29    8   51 o   9.2150   2.2150   9.0550   3.1830   9.3740   3.0810 -0.3188000 4.430000 
1 1 1   29    8   52 o   8.5850   2.0750   6.5590   2.9250   10.610   2.9450 -4.053000 4.150000 
1 1 1   29    8   53 o   8.6600   2.2250   9.5100   3.3910   7.8100   2.8830 1.700000 4.451000 
1 1 1   29    8   54 o   9.1790   2.0460   12.000   3.1190   6.3610   2.6500 5.637000 4.093000 
1 1 1   29    8   55 o   16.440   1.2820   17.060   1.7640   15.810   1.8610 1.252000 2.564000 
1 1 1   29    8   56 o   24.260   2.1140   24.260   2.1140  ?   ?       ?      ? 
1 1 1   29    9    0 o  126.600   0.9045  126.600   0.9045  126.600   0.9045 0.000000 0.000000 
1 1 1   29    9    1 o   67.040   0.5301   67.260   0.7598   66.810   0.7394 0.4514000 1.060000 
1 1 1   29    9    2 o   69.840   0.5349   70.470   0.7608   69.200   0.7520 1.274000 1.070000 
1 1 1   29    9    3 o   96.420   0.5460   95.580   0.7669   97.260   0.7775 -1.675000 1.092000 
1 1 1   29    9    4 o  121.200   0.6182  122.200   0.8779  120.200   0.8706 1.924000 1.236000 
1 1 1   29    9    5 o   62.850   0.5369   62.810   0.7675   62.890   0.7511 -0.8064000E-01 1.074000 
1 1 1   29    9    6 o  115.400   0.5923  115.200   0.8364  115.700   0.8389 -0.4488000 1.185000 
1 1 1   29    9    7 o   37.120   0.7100   37.320   1.0020   36.920   1.0060 0.4086000 1.420000 
1 1 1   29    9    8 o   88.920   0.5258   89.240   0.7477   88.600   0.7395 0.6387000 1.052000 
1 1 1   29    9    9 o   72.740   0.5145   72.390   0.7304   73.090   0.7249 -0.6995000 1.029000 
1 1 1   29    9   10 o   95.570   0.5380   96.460   0.7680   94.690   0.7536 1.772000 1.076000 
1 1 1   29    9   11 o   70.440   0.5080   70.300   0.7231   70.580   0.7136 -0.2872000 1.016000 
1 1 1   29    9   12 o   11.570   2.0750   11.520   2.9370   11.620   2.9310 -0.1003000 4.149000 
1 1 1   29    9   13 o   10.560   2.0530   12.960   2.7510   8.1670   3.0500 4.789000 4.107000 
1 1 1   29    9   14 o   40.710   0.6351   41.850   0.8892   39.570   0.9072 2.283000 1.270000 
1 1 1   29    9   15 o   31.130   0.7828   30.190   1.1330   32.060   1.0800 -1.869000 1.566000 
1 1 1   29    9   16 o   25.800   0.9148   25.470   1.2780   26.140   1.3090 -0.6644000 1.830000 
1 1 1   29    9   17 o   87.340   0.5108   87.470   0.7245   87.200   0.7204 0.2682000 1.022000 
1 1 1   29    9   18 o   83.540   0.4990   82.900   0.6999   84.180   0.7115 -1.279000 0.9980000 
1 1 1   29    9   19 o   46.020   0.5649   45.760   0.7820   46.290   0.8153 -0.5285000 1.130000 
1 1 1   29    9   20 o   38.130   0.6969   38.520   1.0340   37.750   0.9349 0.7747000 1.394000 
1 1 1   29    9   21 o   40.970   0.7064   41.540   0.9707   40.400   1.0260 1.146000 1.413000 
1 1 1   29    9   22 o   17.410   1.3280   17.310   1.8680   17.510   1.8870 -0.1922000 2.656000 
1 1 1   29    9   23 o   47.550   0.5430   46.760   0.7712   48.340   0.7648 -1.575000 1.086000 
1 1 1   29    9   24 o   33.920   0.7022   34.230   0.9778   33.600   1.0080 0.6234000 1.404000 
1 1 1   29    9   25 o   84.650   0.5018   85.120   0.7127   84.180   0.7066 0.9392000 1.004000 
1 1 1   29    9   26 o   84.490   0.5037   83.730   0.7131   85.240   0.7116 -1.506000 1.007000 
1 1 1   29    9   27 o   29.920   0.7483   29.860   1.1200   29.980   0.9925 -0.1170000 1.497000 
1 1 1   29    9   28 o   40.370   0.5913   40.440   0.8744   40.300   0.7963 0.1459000 1.183000 
1 1 1   29    9   29 o   72.680   0.4738   72.950   0.7088   72.420   0.6289 0.5335000 0.9476000 
1 1 1   29    9   30 o   70.970   0.5533   71.240   0.7222   70.710   0.8384 0.5334000 1.107000 
1 1 1   29    9   31 o   76.290   0.5127   75.930   0.7139   76.660   0.7360 -0.7310000 1.025000 
1 1 1   29    9   32 o   32.610   0.7747   32.500   1.0710   32.720   1.1200 -0.2200000 1.549000 
1 1 1   29    9   33 o   22.100   1.1100   19.480   1.7140   24.720   1.4090 -5.248000 2.219000 
1 1 1   29    9   34 o   8.0700   2.0740   9.9320   3.0970   6.2070   2.7580 3.725000 4.147000 
1 1 1   29    9   35 o   66.140   0.5293   66.000   0.7439   66.280   0.7531 -0.2752000 1.059000 
1 1 1   29    9   36 o   40.630   0.6705   40.710   0.9243   40.550   0.9714 0.1561000 1.341000 
1 1 1   29    9   37 o   27.490   0.9361   26.390   1.3400   28.590   1.3070 -2.204000 1.872000 
1 1 1   29    9   38 o   42.660   0.8681   42.750   1.4500   42.570   0.9549 0.1794000 1.736000 
1 1 1   29    9   39 o   22.600   1.3130   21.860   2.1060   23.330   1.5680 -1.473000 2.626000 
1 1 1   29    9   40 o   41.820   0.7583   41.750   1.1920   41.900   0.9377 -0.1510000 1.517000 
1 1 1   29    9   41 o   24.230   1.2350   23.240   1.9940   25.220   1.4590 -1.980000 2.471000 
1 1 1   29    9   42 o   12.030   2.2400   10.510   3.5820   13.540   2.6920 -3.026000 4.481000 
1 1 1   29    9   43 o   21.930   1.2860   21.490   2.0370   22.370   1.5700 -0.8775000 2.571000 
1 1 1   29    9   44 o   28.680   0.9421   30.290   1.3390   27.070   1.3250 3.224000 1.884000 
1 1 1   29    9   45 o   9.6860   2.2290   8.8750   3.3000   10.500   2.9990 -1.622000 4.459000 
1 1 1   29    9   46 o   13.620   2.1160   11.980   3.4740   15.260   2.4180 -3.276000 4.233000 
1 1 1   29    9   47 o   29.450   0.8462   30.270   1.2330   28.640   1.1590 1.632000 1.692000 
1 1 1   29    9   48 o   21.640   1.2390   19.950   2.0720   23.320   1.3610 -3.368000 2.479000 
1 1 1   29    9   49 o   10.270   2.0460   7.7260   3.1910   12.810   2.5620 -5.086000 4.093000 
1 1 1   29    9   50 o   16.230   1.4500   15.970   2.2100   16.490   1.8770 -0.5195000 2.900000 
1 1 1   29    9   51 o   7.4910   2.1770   8.4290   3.2770   6.5520   2.8660 1.876000 4.353000 
1 1 1   29    9   52 o   11.200   2.2350   10.400   3.2960   12.010   3.0210 -1.605000 4.470000 
1 1 1   29    9   53 f   9.2640   2.2180   9.9970   3.3340   8.5310   2.9240 1.465000 4.435000 
1 1 1   29    9   54 o   8.0030   1.9370   10.180   2.9080   5.8300   2.5600 4.345000 3.874000 
1 1 1   29    9   55 o   10.880   1.9330   10.800   2.7920   10.950   2.6750 -0.1494000 3.867000 
1 1 1   29   10    0 o  124.500   0.8882  124.500   0.8882  124.500   0.8882 0.000000 0.000000 
1 1 1   29   10    1 o   92.800   0.5495   92.350   0.7773   93.250   0.7769 -0.9044000 1.099000 
1 1 1   29   10    2 o  172.600   0.8102  174.000   1.1560  171.300   1.1360 2.769000 1.620000 
1 1 1   29   10    3 o   36.480   0.7621   38.110   1.0560   34.850   1.0990 3.262000 1.524000 
1 1 1   29   10    4 o   90.930   0.5347   91.630   0.7532   90.230   0.7591 1.403000 1.069000 
1 1 1   29   10    5 o   77.370   0.5224   77.360   0.7399   77.390   0.7375 -0.2789000E-01 1.045000 
1 1 1   29   10    6 o  109.600   0.5782  109.300   0.8150  109.900   0.8203 -0.6285000 1.156000 
1 1 1   29   10    7 o   99.160   0.5447   99.390   0.7701   98.930   0.7707 0.4586000 1.089000 
1 1 1   29   10    8 o  147.600   0.7070  147.400   0.9975  147.700   1.0020 -0.2545000 1.414000 
1 1 1   29   10    9 f   60.280   0.5279   60.450   0.7288   60.110   0.7638 0.3411000 1.056000 
1 1 1   29   10   10 o  102.600   0.5548  102.600   0.7821  102.600   0.7872 0.2003000E-01 1.110000 
1 1 1   29   10   11 o   86.250   0.5207   86.330   0.7395   86.170   0.7333 0.1557000 1.041000 
1 1 1   29   10   12 o   45.380   0.6049   44.970   0.8723   45.790   0.8382 -0.8209000 1.210000 
1 1 1   29   10   13 o  118.100   0.5990  118.300   0.8499  117.900   0.8443 0.4081000 1.198000 
1 1 1   29   10   14 o  103.900   0.5522  104.500   0.7812  103.300   0.7806 1.208000 1.104000 
1 1 1   29   10   15 o  146.100   0.6985  146.300   0.9899  145.800   0.9858 0.5663000 1.397000 
1 1 1   29   10   16 o   46.730   0.5747   47.100   0.8109   46.350   0.8146 0.7460000 1.149000 
1 1 1   29   10   17 o   7.9830   2.0570   6.4380   2.7660   9.5280   3.0460 -3.090000 4.115000 
1 1 1   29   10   18 o   91.580   0.5161   90.870   0.7220   92.290   0.7377 -1.414000 1.032000 
1 1 1   29   10   19 o   30.780   0.9040   29.180   1.3250   32.390   1.2300 -3.207000 1.808000 
1 1 1   29   10   20 o   61.520   0.5732   62.060   0.8181   60.990   0.8032 1.075000 1.146000 
1 1 1   29   10   21 o  100.100   0.5378  100.200   0.7595   99.980   0.7616 0.2572000 1.076000 
1 1 1   29   10   22 o   28.930   0.7949   29.850   1.0860   28.000   1.1610 1.854000 1.590000 
1 1 1   29   10   23 o   18.500   1.2250   19.200   1.6330   17.800   1.8280 1.408000 2.451000 
1 1 1   29   10   24 o   54.780   0.5002   55.330   0.7291   54.230   0.6849 1.106000 1.000000 
1 1 1   29   10   25 f   63.620   0.4674   63.730   0.6896   63.510   0.6311 0.2167000 0.9348000 
1 1 1   29   10   26 o   59.810   0.5028   59.590   0.6986   60.020   0.7233 -0.4372000 1.006000 
1 1 1   29   10   27 o   5.4720   1.7690   6.1200   2.6840   4.8250   2.3040 1.296000 3.537000 
1 1 1   29   10   28 o   12.340   1.8820   10.650   2.9050   14.030   2.3940 -3.378000 3.764000 
1 1 1   29   10   29 o   27.830   0.9229   28.450   1.1710   27.220   1.4260 1.232000 1.846000 
1 1 1   29   10   30 f   56.460   0.5325   57.000   0.7421   55.920   0.7638 1.080000 1.065000 
1 1 1   29   10   31 o   35.140   0.7352   34.600   1.0240   35.690   1.0550 -1.094000 1.470000 
1 1 1   29   10   32 o   53.570   0.5699   53.330   0.8042   53.810   0.8078 -0.4792000 1.140000 
1 1 1   29   10   33 o   31.290   0.8286   32.060   1.1510   30.520   1.1920 1.542000 1.657000 
1 1 1   29   10   34 o   31.390   0.7932   32.080   1.0580   30.710   1.1820 1.363000 1.586000 
1 1 1   29   10   35 o   67.570   0.5894   66.250   0.9076   68.880   0.7522 -2.631000 1.179000 
1 1 1   29   10   36 o   90.860   0.5901   91.030   0.8970   90.690   0.7669 0.3392000 1.180000 
1 1 1   29   10   37 o   25.900   1.1830   25.800   1.8610   26.000   1.4600 -0.1971000 2.366000 
1 1 1   29   10   38 o   48.030   0.6921   47.840   1.0710   48.210   0.8774 -0.3679000 1.384000 
1 1 1   29   10   39 o   6.7490   2.0190   5.1440   2.4920   8.3530   3.1770 -3.209000 4.038000 
1 1 1   29   10   40 o   21.230   1.2890   22.360   1.8190   20.090   1.8250 2.269000 2.577000 
1 1 1   29   10   41 o   36.760   0.7852   37.950   1.1150   35.570   1.1060 2.377000 1.570000 
1 1 1   29   10   42 f   17.950   2.0830   16.970   3.5140   18.920   2.2390 -1.944000 4.167000 
1 1 1   29   10   43 o   6.1140   1.9560   6.6530   2.9330   5.5750   2.5880 1.078000 3.912000 
1 1 1   29   10   44 o   21.610   1.2060   22.580   1.7480   20.640   1.6640 1.937000 2.413000 
1 1 1   29   10   45 o   24.680   1.0640   23.160   1.7110   26.190   1.2630 -3.024000 2.127000 
1 1 1   29   10   46 o   6.7120   1.9430   4.5730   2.2560   8.8500   3.1630 -4.277000 3.885000 
1 1 1   29   10   47 o   24.800   0.9850   24.720   1.4690   24.890   1.3130 -0.1711000 1.970000 
1 1 1   29   10   48 o   29.430   0.8466   32.030   1.1630   26.830   1.2310 5.196000 1.693000 
1 1 1   29   10   49 o   8.5570   2.2290   9.2440   3.3580   7.8690   2.9320 1.375000 4.458000 
1 1 1   29   10   50 o   6.5320   2.0010   6.3980   2.8880   6.6670   2.7690 -0.2686000 4.001000 
1 1 1   29   10   51 o   8.4610   2.3050   8.8780   3.3310   8.0440   3.1860 0.8332000 4.609000 
1 1 1   29   10   52 o   10.510   2.1430   9.1500   2.8950   11.860   3.1610 -2.710000 4.286000 
1 1 1   29   10   53 o   22.330   1.0280   22.710   1.4530   21.950   1.4540 0.7540000 2.056000 
1 1 1   29   10   54 o   5.0610   1.6700   4.9430   2.3310   5.1800   2.3910 -0.2367000 3.340000 
1 1 1   29   10   55 o   6.1380   1.8770   6.4430   2.7370   5.8330   2.5690 0.6100000 3.754000 
1 1 1   29   11    0 o  160.000   1.0780  160.000   1.0780  160.000   1.0780 0.000000 0.000000 
1 1 1   29   11    1 o  164.600   0.7786  164.300   1.0990  164.800   1.1030 -0.5544000 1.557000 
1 1 1   29   11    2 o  214.700   0.9860  214.100   1.3900  215.300   1.3980 -1.252000 1.972000 
1 1 1   29   11    3 o   90.430   0.6185   90.310   0.8735   90.540   0.8760 -0.2325000 1.237000 
1 1 1   29   11    4 o   83.350   0.5267   84.130   0.7484   82.580   0.7413 1.544000 1.053000 
1 1 1   29   11    5 o   55.820   0.5594   56.030   0.8101   55.610   0.7717 0.4184000 1.119000 
1 1 1   29   11    6 o  114.400   0.5917  114.300   0.8383  114.500   0.8353 -0.1645000 1.183000 
1 1 1   29   11    7 o   85.410   0.5217   85.440   0.7411   85.380   0.7345 0.6046000E-01 1.043000 
1 1 1   29   11    8 o  114.200   0.5907  114.400   0.8371  113.900   0.8336 0.4824000 1.181000 
1 1 1   29   11    9 o   50.570   0.5751   51.160   0.8159   49.990   0.8106 1.171000 1.150000 
1 1 1   29   11   10 o  105.900   0.5649  105.800   0.8009  106.100   0.7967 -0.2386000 1.130000 
1 1 1   29   11   11 o   52.450   0.5492   51.940   0.7866   52.960   0.7665 -1.021000 1.098000 
1 1 1   29   11   12 o   25.800   0.9679   25.640   1.3710   25.960   1.3660 -0.3157000 1.936000 
1 1 1   29   11   13 f   65.770   0.5063   65.720   0.7111   65.820   0.7210 -0.1013000 1.013000 
1 1 1   29   11   14 o   54.030   0.6226   53.950   0.8997   54.110   0.8609 -0.1636000 1.245000 
1 1 1   29   11   15 o   32.460   0.7401   32.550   1.0350   32.370   1.0590 0.1835000 1.480000 
1 1 1   29   11   16 o   17.340   1.3890   16.730   2.0050   17.960   1.9240 -1.229000 2.779000 
1 1 1   29   11   17 o   63.220   0.4935   62.450   0.6949   63.980   0.7008 -1.531000 0.9869000 
1 1 1   29   11   18 f   81.460   0.5011   80.800   0.7021   82.110   0.7150 -1.311000 1.002000 
1 1 1   29   11   19 o   26.130   0.8837   26.010   1.2720   26.250   1.2270 -0.2477000 1.767000 
1 1 1   29   11   20 o   37.380   0.6262   37.370   0.9114   37.390   0.8589 -0.2163000E-01 1.252000 
1 1 1   29   11   21 o   43.720   0.5582   43.940   0.8116   43.500   0.7666 0.4461000 1.116000 
1 1 1   29   11   22 o   54.250   0.5119   55.240   0.7004   53.260   0.7467 1.983000 1.024000 
1 1 1   29   11   23 o   62.800   0.5020   63.900   0.6889   61.690   0.7303 2.220000 1.004000 
1 1 1   29   11   24 o   44.650   0.5948   45.270   0.8083   44.030   0.8728 1.236000 1.190000 
1 1 1   29   11   25 o   56.880   0.5229   56.840   0.7204   56.920   0.7581 -0.7811000E-01 1.046000 
1 1 1   29   11   26 o   44.020   0.5934   42.740   0.8388   45.290   0.8396 -2.553000 1.187000 
1 1 1   29   11   27 o   95.620   0.5322   96.650   0.7565   94.590   0.7488 2.057000 1.064000 
1 1 1   29   11   28 o   47.040   0.5690   46.930   0.7922   47.150   0.8171 -0.2174000 1.138000 
1 1 1   29   11   29 o   69.340   0.5088   70.140   0.7198   68.540   0.7193 1.606000 1.018000 
1 1 1   29   11   30 o   41.790   0.6664   42.860   0.9731   40.710   0.9108 2.153000 1.333000 
1 1 1   29   11   31 o   39.330   0.7646   39.670   1.1830   38.990   0.9692 0.6727000 1.529000 
1 1 1   29   11   32 o   37.300   0.8064   36.680   1.2380   37.910   1.0340 -1.236000 1.613000 
1 1 1   29   11   33 o   46.010   0.6793   46.810   1.0480   45.200   0.8642 1.608000 1.359000 
1 1 1   29   11   34 o   53.310   0.6372   53.950   0.9893   52.670   0.8034 1.273000 1.274000 
1 1 1   29   11   35 o   24.690   1.0830   24.670   1.5360   24.710   1.5280 -0.4271000E-01 2.166000 
1 1 1   29   11   36 o   56.120   0.5925   57.420   0.8690   54.820   0.8057 2.605000 1.185000 
1 1 1   29   11   37 o   61.790   0.5657   61.460   0.8130   62.120   0.7867 -0.6591000 1.131000 
1 1 1   29   11   38 f   49.830   0.6490   49.730   0.9524   49.940   0.8820 -0.2105000 1.298000 
1 1 1   29   11   39 o   26.220   1.1180   26.280   1.5140   26.160   1.6470 0.1170000 2.237000 
1 1 1   29   11   40 o   41.150   0.7168   40.700   1.0800   41.610   0.9431 -0.9091000 1.434000 
1 1 1   29   11   41 o   34.950   0.8085   34.730   1.2010   35.170   1.0820 -0.4330000 1.617000 
1 1 1   29   11   42 f   22.840   1.2830   25.600   1.5980   20.090   2.0090 5.510000 2.567000 
1 1 1   29   11   43 o   33.020   0.8312   32.040   1.2680   34.000   1.0750 -1.957000 1.662000 
1 1 1   29   11   44 o   6.0180   1.9370   6.3110   2.8410   5.7260   2.6330 0.5849000 3.874000 
1 1 1   29   11   45 o   36.860   0.8368   37.410   1.3330   36.300   1.0120 1.111000 1.674000 
1 1 1   29   11   46 o   23.140   1.1820   24.760   1.8150   21.520   1.5140 3.236000 2.363000 
1 1 1   29   11   47 o   24.450   0.9982   23.050   1.5090   25.840   1.3070 -2.787000 1.996000 
1 1 1   29   11   48 o   30.940   0.8823   31.370   1.3750   30.510   1.1060 0.8637000 1.765000 
1 1 1   29   11   49 o   15.810   1.6690   16.230   2.6320   15.400   2.0520 0.8311000 3.337000 
1 1 1   29   11   50 o   7.4410   2.0860   6.4960   2.9330   8.3850   2.9670 -1.889000 4.172000 
1 1 1   29   11   51 o   12.080   2.0500   12.550   2.6460   11.620   3.1320 0.9292000 4.100000 
1 1 1   29   11   52 o   14.270   1.7160   13.660   2.4400   14.870   2.4150 -1.204000 3.433000 
1 1 1   29   11   53 f   12.740   1.8100   9.3910   3.0030   16.080   2.0220 -6.691000 3.620000 
1 1 1   29   11   54 o   9.3680   1.8220   6.1010   2.6730   12.630   2.4780 -6.534000 3.645000 
1 1 1   29   11   55 o   10.460   2.0050   9.9080   2.9110   11.010   2.7590 -1.101000 4.011000 
1 1 1   29   12    0 o   73.690   0.7489   73.690   0.7489   73.690   0.7489 0.000000 0.000000 
1 1 1   29   12    1 o  182.300   0.8509  182.800   1.2050  181.900   1.2020 0.9085000 1.702000 
1 1 1   29   12    2 o  179.500   0.8390  179.600   1.1870  179.500   1.1860 0.1466000 1.678000 
1 1 1   29   12    3 o   98.820   0.5552  100.000   0.7937   97.640   0.7766 2.369000 1.110000 
1 1 1   29   12    4 o  136.900   0.6707  136.600   0.9494  137.200   0.9476 -0.6287000 1.341000 
1 1 1   29   12    5 o   83.880   0.5239   82.920   0.7360   84.850   0.7456 -1.933000 1.048000 
1 1 1   29   12    6 o   94.170   0.5416   94.070   0.7685   94.280   0.7633 -0.2061000 1.083000 
1 1 1   29   12    7 o   62.630   0.5295   62.790   0.7603   62.480   0.7371 0.3178000 1.059000 
1 1 1   29   12    8 o   96.240   0.5427   96.040   0.7653   96.430   0.7697 -0.3864000 1.085000 
1 1 1   29   12    9 o   98.820   0.5468   98.810   0.7699   98.840   0.7767 -0.2675000E-01 1.094000 
1 1 1   29   12   10 o   88.410   0.5240   88.430   0.7403   88.390   0.7418 0.3371000E-01 1.048000 
1 1 1   29   12   11 o   51.800   0.5631   51.970   0.7866   51.640   0.8059 0.3261000 1.126000 
1 1 1   29   12   12 o   90.990   0.5232   91.030   0.7367   90.950   0.7430 0.7899000E-01 1.046000 
1 1 1   29   12   13 o  102.500   0.5495  102.300   0.7746  102.600   0.7795 -0.2896000 1.099000 
1 1 1   29   12   14 o   29.590   0.8089   30.060   1.1080   29.120   1.1790 0.9352000 1.618000 
1 1 1   29   12   15 o   30.090   0.7387   30.300   1.0850   29.880   1.0030 0.4136000 1.477000 
1 1 1   29   12   16 o   88.960   0.4920   89.940   0.7347   87.980   0.6545 1.967000 0.9839000 
1 1 1   29   12   17 o   49.260   0.5350   47.910   0.7978   50.610   0.7132 -2.709000 1.070000 
1 1 1   29   12   18 o   53.060   0.5294   53.020   0.7293   53.100   0.7675 -0.8450000E-01 1.059000 
1 1 1   29   12   19 o   27.570   0.8491   28.280   1.1430   26.870   1.2560 1.407000 1.698000 
1 1 1   29   12   20 o   85.390   0.5078   85.170   0.7101   85.610   0.7261 -0.4354000 1.016000 
1 1 1   29   12   21 o   64.860   0.4983   65.540   0.6881   64.180   0.7209 1.360000 0.9966000 
1 1 1   29   12   22 o   6.9370   2.0010   5.8550   2.6160   8.0200   3.0290 -2.165000 4.002000 
1 1 1   29   12   23 o   22.300   1.0530   22.040   1.4780   22.550   1.5000 -0.5082000 2.106000 
1 1 1   29   12   24 o   21.670   1.0730   22.250   1.4520   21.080   1.5820 1.165000 2.147000 
1 1 1   29   12   25 o   27.320   0.8563   26.260   1.1930   28.370   1.2280 -2.100000 1.713000 
1 1 1   29   12   26 o   9.3320   2.1280   12.160   3.2050   6.5010   2.7990 5.662000 4.255000 
1 1 1   29   12   27 o   61.650   0.5688   61.500   0.8825   61.800   0.7178 -0.3004000 1.138000 
1 1 1   29   12   28 o   28.010   1.0290   28.550   1.4920   27.480   1.4180 1.065000 2.058000 
1 1 1   29   12   29 o   35.840   0.7905   36.100   1.2070   35.580   1.0210 0.5211000 1.581000 
1 1 1   29   12   30 o   59.590   0.5908   58.830   0.9011   60.350   0.7642 -1.521000 1.182000 
1 1 1   29   12   31 o   78.350   0.5310   78.140   0.7624   78.560   0.7394 -0.4172000 1.062000 
1 1 1   29   12   32 o   24.850   1.1120   25.520   1.6490   24.180   1.4930 1.345000 2.225000 
1 1 1   29   12   33 o   69.580   0.5418   70.300   0.7786   68.860   0.7538 1.438000 1.084000 
1 1 1   29   12   34 o   41.620   0.7037   40.200   1.0500   43.040   0.9370 -2.846000 1.407000 
1 1 1   29   12   35 o   37.730   0.7631   37.590   1.1430   37.870   1.0120 -0.2763000 1.526000 
1 1 1   29   12   36 o   49.050   0.6394   48.730   0.9245   49.370   0.8836 -0.6352000 1.279000 
1 1 1   29   12   37 o   64.360   0.6037   65.160   0.8165   63.550   0.8893 1.610000 1.207000 
1 1 1   29   12   38 o   10.650   2.4390   10.730   3.3550   10.570   3.5410 0.1598000 4.878000 
1 1 1   29   12   39 o   10.600   2.3870   9.2770   3.3490   11.930   3.4020 -2.651000 4.773000 
1 1 1   29   12   40 o   27.400   1.0290   28.240   1.5250   26.550   1.3810 1.691000 2.057000 
1 1 1   29   12   41 o   37.120   0.9662   37.870   1.5080   36.370   1.2090 1.499000 1.932000 
1 1 1   29   12   42 o   10.500   1.9750   5.8470   2.7220   15.150   2.8630 -9.298000 3.951000 
1 1 1   29   12   43 o   41.900   0.6965   42.220   1.0170   41.580   0.9519 0.6466000 1.393000 
1 1 1   29   12   44 o   9.5130   2.1440   7.7120   3.1390   11.310   2.9230 -3.601000 4.289000 
1 1 1   29   12   45 o   24.650   1.1890   25.310   1.7920   23.990   1.5620 1.320000 2.378000 
1 1 1   29   12   46 o   23.600   1.1470   22.470   1.8830   24.730   1.3100 -2.260000 2.294000 
1 1 1   29   12   47 o   10.360   2.0580   7.7310   3.2160   12.980   2.5700 -5.252000 4.117000 
1 1 1   29   12   48 o   22.650   1.2450   20.510   2.0970   24.800   1.3420 -4.291000 2.489000 
1 1 1   29   12   49 o   27.780   0.8381   28.270   1.1860   27.300   1.1850 0.9754000 1.676000 
1 1 1   29   12   50 o   13.090   1.8200   12.740   2.7340   13.430   2.4040 -0.6907000 3.640000 
1 1 1   29   12   51 o   12.180   2.1440   12.720   2.7380   11.640   3.3010 1.082000 4.289000 
1 1 1   29   12   52 f   8.6480   1.9290   11.400   2.7960   5.9000   2.6590 5.496000 3.858000 
1 1 1   29   12   53 o   5.4940   1.7680   5.0950   2.3820   5.8930   2.6130 -0.7976000 3.536000 
1 1 1   29   12   54 o   19.250   1.1760   19.440   1.6610   19.050   1.6650 0.3962000 2.352000 
1 1 1   29   12   55 o   15.850   1.4210   16.880   1.8740   14.820   2.1360 2.063000 2.842000 
1 1 1   29   13    0 o   79.290   0.7418   79.290   0.7418   79.290   0.7418 0.000000 0.000000 
1 1 1   29   13    1 o  128.300   0.6450  128.300   0.9087  128.400   0.9157 -0.6953000E-01 1.290000 
1 1 1   29   13    2 o   94.990   0.5474   95.070   0.7765   94.900   0.7719 0.1665000 1.095000 
1 1 1   29   13    3 o   27.490   0.9559   27.900   1.3400   27.090   1.3630 0.8105000 1.912000 
1 1 1   29   13    4 f   73.700   0.5183   73.480   0.7378   73.920   0.7281 -0.4447000 1.037000 
1 1 1   29   13    5 o  118.500   0.6086  116.800   0.8505  120.100   0.8707 -3.329000 1.217000 
1 1 1   29   13    6 f  108.800   0.5758  109.100   0.8147  108.600   0.8138 0.4959000 1.152000 
1 1 1   29   13    7 o   52.310   0.5685   52.240   0.7882   52.380   0.8195 -0.1389000 1.137000 
1 1 1   29   13    8 o   31.400   0.8177   31.910   1.1120   30.890   1.1990 1.019000 1.635000 
1 1 1   29   13    9 o   17.950   1.3480   17.290   2.0550   18.610   1.7450 -1.318000 2.696000 
1 1 1   29   13   10 o   45.700   0.5859   45.080   0.8892   46.330   0.7630 -1.253000 1.172000 
1 1 1   29   13   11 o   25.210   1.0140   23.830   1.5230   26.580   1.3400 -2.743000 2.028000 
1 1 1   29   13   12 o  123.600   0.6206  123.300   0.8744  123.900   0.8809 -0.5152000 1.241000 
1 1 1   29   13   13 o   49.070   0.5710   48.440   0.8182   49.700   0.7967 -1.265000 1.142000 
1 1 1   29   13   14 o   46.120   0.5866   46.090   0.8357   46.160   0.8235 -0.7079000E-01 1.173000 
1 1 1   29   13   15 f   72.050   0.4947   72.710   0.6871   71.390   0.7118 1.324000 0.9893000 
1 1 1   29   13   16 o   76.120   0.5464   76.880   0.8175   75.350   0.7252 1.532000 1.093000 
1 1 1   29   13   17 o   41.900   0.7221   40.860   1.0140   42.950   1.0280 -2.098000 1.444000 
1 1 1   29   13   18 o   45.130   0.5851   44.510   0.8240   45.760   0.8308 -1.253000 1.170000 
1 1 1   29   13   19 o   76.670   0.4926   76.440   0.6803   76.890   0.7126 -0.4482000 0.9852000 
1 1 1   29   13   20 o   43.140   0.6575   42.630   1.0130   43.640   0.8388 -1.005000 1.315000 
1 1 1   29   13   21 o   57.990   0.5675   59.500   0.8429   56.470   0.7600 3.024000 1.135000 
1 1 1   29   13   22 f   46.920   0.6243   47.320   0.9428   46.530   0.8187 0.7890000 1.249000 
1 1 1   29   13   23 o   34.840   0.7996   33.350   1.2510   36.330   0.9957 -2.981000 1.599000 
1 1 1   29   13   24 o   57.550   0.5765   57.160   0.8825   57.940   0.7419 -0.7771000 1.153000 
1 1 1   29   13   25 o   8.6700   2.1700   9.1500   3.0980   8.1910   3.0400 0.9582000 4.340000 
1 1 1   29   13   26 o   24.210   1.0180   25.560   1.3850   22.850   1.4930 2.711000 2.037000 
1 1 1   29   13   27 o   41.490   0.6999   41.910   1.0650   41.070   0.9087 0.8412000 1.400000 
1 1 1   29   13   28 o   33.620   1.0110   34.000   1.5670   33.230   1.2780 0.7728000 2.022000 
1 1 1   29   13   29 o   26.950   1.1600   28.990   1.5100   24.900   1.7620 4.091000 2.320000 
1 1 1   29   13   30 o   80.000   0.5733   79.710   0.8663   80.290   0.7511 -0.5766000 1.147000 
1 1 1   29   13   31 f   73.200   0.5307   73.290   0.7524   73.120   0.7486 0.1692000 1.061000 
1 1 1   29   13   32 o   24.370   1.1400   26.110   1.5520   22.630   1.6700 3.475000 2.280000 
1 1 1   29   13   33 o   93.190   0.5545   93.620   0.7904   92.760   0.7779 0.8617000 1.109000 
1 1 1   29   13   34 o   33.750   0.8248   32.980   1.2260   34.520   1.1030 -1.544000 1.650000 
1 1 1   29   13   35 o   83.280   0.5543   83.590   0.8034   82.960   0.7638 0.6292000 1.109000 
1 1 1   29   13   36 o   44.390   0.6783   44.290   0.9944   44.480   0.9228 -0.1858000 1.357000 
1 1 1   29   13   37 o   38.240   0.7701   38.120   1.1260   38.350   1.0510 -0.2306000 1.540000 
1 1 1   29   13   38 o   55.890   0.6458   56.400   0.8706   55.380   0.9541 1.026000 1.292000 
1 1 1   29   13   39 o   20.530   1.3960   18.490   2.2580   22.560   1.6430 -4.068000 2.793000 
1 1 1   29   13   40 o   24.330   1.1370   23.490   1.7160   25.170   1.4930 -1.677000 2.275000 
1 1 1   29   13   41 o   30.780   1.1680   31.620   1.8610   29.940   1.4110 1.674000 2.335000 
1 1 1   29   13   42 o   38.310   0.7455   38.350   1.0980   38.270   1.0090 0.8112000E-01 1.491000 
1 1 1   29   13   43 o   41.800   0.6798   40.890   1.0130   42.720   0.9065 -1.832000 1.360000 
1 1 1   29   13   44 o   14.810   1.7220   15.530   2.3930   14.090   2.4750 1.440000 3.443000 
1 1 1   29   13   45 o   21.700   1.2870   21.070   2.0990   22.340   1.4900 -1.262000 2.574000 
1 1 1   29   13   46 o   10.900   2.1380   9.4170   3.3960   12.380   2.5980 -2.966000 4.275000 
1 1 1   29   13   47 o   21.890   1.2890   26.820   1.5950   16.960   2.0250 9.862000 2.578000 
1 1 1   29   13   48 o   29.010   0.8502   29.220   1.2240   28.790   1.1800 0.4312000 1.700000 
1 1 1   29   13   49 o   25.830   0.9225   26.450   1.3400   25.200   1.2680 1.251000 1.845000 
1 1 1   29   13   50 o   10.730   1.8960   14.700   2.5320   6.7700   2.8230 7.925000 3.792000 
1 1 1   29   13   51 f   10.420   2.2650   10.490   3.1030   10.340   3.3000 0.1525000 4.530000 
1 1 1   29   13   52 o   22.690   1.0400   22.230   1.4970   23.160   1.4430 -0.9297000 2.080000 
1 1 1   29   13   53 f   9.0620   2.1040   9.7090   2.9890   8.4150   2.9600 1.294000 4.207000 
1 1 1   29   13   54 o   9.7370   2.0170   11.470   2.7580   8.0070   2.9430 3.459000 4.033000 
1 1 1   29   14    0 o   38.960   0.9972   38.960   0.9972   38.960   0.9972 0.000000 0.000000 
1 1 1   29   14    1 o   50.520   0.6258   50.580   0.8875   50.460   0.8825 0.1187000 1.252000 
1 1 1   29   14    2 o   40.620   0.7744   40.650   1.1770   40.580   1.0070 0.6688000E-01 1.549000 
1 1 1   29   14    3 f   61.490   0.6144   61.780   0.9324   61.210   0.8005 0.5686000 1.229000 
1 1 1   29   14    4 o  115.100   0.6509  115.800   0.9864  114.400   0.8494 1.434000 1.302000 
1 1 1   29   14    5 o   79.000   0.6210   79.480   0.8718   78.520   0.8848 0.9537000 1.242000 
1 1 1   29   14    6 o   49.680   0.7272   48.330   1.0110   51.030   1.0460 -2.699000 1.454000 
1 1 1   29   14    7 o   29.840   0.9621   29.340   1.4160   30.330   1.3030 -0.9929000 1.924000 
1 1 1   29   14    8 o   68.960   0.5778   69.200   0.8644   68.730   0.7671 0.4657000 1.156000 
1 1 1   29   14    9 o   85.870   0.5809   86.320   0.8801   85.420   0.7584 0.9033000 1.162000 
1 1 1   29   14   10 o   89.070   0.5792   89.930   0.8791   88.210   0.7542 1.727000 1.158000 
1 1 1   29   14   11 o   45.150   0.7047   44.710   1.0760   45.580   0.9102 -0.8665000 1.409000 
1 1 1   29   14   12 o   90.500   0.5758   90.260   0.8682   90.730   0.7567 -0.4661000 1.152000 
1 1 1   29   14   13 o   42.120   0.7075   41.990   1.0770   42.260   0.9176 -0.2726000 1.415000 
1 1 1   29   14   14 o   42.190   0.6598   42.190   0.9309   42.190   0.9352 0.5253000E-02 1.320000 
1 1 1   29   14   15 o   65.690   0.6195   67.710   0.8553   63.680   0.8966 4.030000 1.239000 
1 1 1   29   14   16 o   31.400   0.8850   30.080   1.3790   32.710   1.1090 -2.636000 1.770000 
1 1 1   29   14   17 o   22.720   1.4890   27.120   1.5190   18.320   2.5610 8.799000 2.978000 
1 1 1   29   14   18 o   30.270   0.8820   30.570   1.3290   29.960   1.1600 0.6025000 1.764000 
1 1 1   29   14   19 o   16.610   1.4620   17.580   1.9560   15.640   2.1740 1.940000 2.924000 
1 1 1   29   14   20 o   48.760   0.5832   48.840   0.8392   48.680   0.8102 0.1608000 1.166000 
1 1 1   29   14   21 o   69.180   0.5085   69.780   0.7256   68.570   0.7126 1.208000 1.017000 
1 1 1   29   14   22 o   22.180   1.1430   23.250   1.5670   21.110   1.6640 2.134000 2.286000 
1 1 1   29   14   23 o   7.7840   2.1380   7.4430   3.0190   8.1250   3.0280 -0.6816000 4.276000 
1 1 1   29   14   24 o   51.890   0.6159   50.400   0.9532   53.390   0.7801 -2.984000 1.232000 
1 1 1   29   14   25 o   32.900   0.8058   32.690   1.1890   33.110   1.0880 -0.4215000 1.612000 
1 1 1   29   14   26 o   46.160   0.6092   46.460   0.8937   45.850   0.8281 0.6167000 1.218000 
1 1 1   29   14   27 o   34.340   0.8269   34.610   1.2850   34.070   1.0420 0.5398000 1.654000 
1 1 1   29   14   28 o   5.8200   1.9130   6.8310   3.0400   4.8100   2.3250 2.021000 3.827000 
1 1 1   29   14   29 o   31.280   0.9151   32.440   1.2260   30.120   1.3580 2.324000 1.830000 
1 1 1   29   14   30 o   46.550   0.6374   46.040   0.9386   47.050   0.8627 -1.012000 1.275000 
1 1 1   29   14   31 o   56.120   0.5821   55.620   0.8641   56.620   0.7801 -1.003000 1.164000 
1 1 1   29   14   32 o   40.830   0.7151   40.970   1.0760   40.690   0.9418 0.2837000 1.430000 
1 1 1   29   14   33 o   42.450   0.7067   42.320   1.0260   42.590   0.9721 -0.2716000 1.413000 
1 1 1   29   14   34 o   46.210   0.6640   46.160   0.9763   46.270   0.9003 -0.1053000 1.328000 
1 1 1   29   14   35 o   8.1710   2.2580   8.0330   3.2470   8.3090   3.1370 -0.2761000 4.515000 
1 1 1   29   14   36 o   21.210   1.3050   20.730   1.8860   21.690   1.8030 -0.9673000 2.609000 
1 1 1   29   14   37 o   17.210   1.7570   16.810   2.4860   17.610   2.4830 -0.7940000 3.514000 
1 1 1   29   14   38 o   47.100   0.7199   46.730   0.9873   47.460   1.0480 -0.7291000 1.440000 
1 1 1   29   14   39 o   30.930   0.9221   31.290   1.3650   30.580   1.2400 0.7110000 1.844000 
1 1 1   29   14   40 o   10.050   2.3390   7.9490   3.3690   12.160   3.2460 -4.209000 4.678000 
1 1 1   29   14   41 o   18.480   1.9930   17.280   3.3540   19.690   2.1540 -2.415000 3.987000 
1 1 1   29   14   42 o   32.470   0.8635   32.110   1.2780   32.840   1.1610 -0.7343000 1.727000 
1 1 1   29   14   43 o   51.960   0.6485   51.530   1.0000   52.390   0.8259 -0.8641000 1.297000 
1 1 1   29   14   44 o   25.910   1.1000   27.340   1.6230   24.480   1.4850 2.860000 2.199000 
1 1 1   29   14   45 o   12.150   2.0640   15.840   2.7520   8.4670   3.0760 7.374000 4.127000 
1 1 1   29   14   46 o   12.880   1.8800   11.710   2.8270   14.050   2.4800 -2.339000 3.760000 
1 1 1   29   14   47 o   32.710   0.9490   31.720   1.1570   33.700   1.5040 -1.980000 1.898000 
1 1 1   29   14   48 o   19.520   1.2360   19.820   1.7870   19.220   1.7070 0.6005000 2.471000 
1 1 1   29   14   49 o   11.790   1.9620   12.070   2.7750   11.510   2.7750 0.5620000 3.924000 
1 1 1   29   14   50 o   11.580   2.1600   11.660   3.0030   11.490   3.1060 0.1704000 4.320000 
1 1 1   29   14   51 o   9.7130   2.1910   9.4590   3.1740   9.9660   3.0210 -0.5075000 4.382000 
1 1 1   29   14   52 o   16.940   1.4300   15.140   2.2240   18.740   1.8000 -3.604000 2.861000 
1 1 1   29   14   53 o   6.5060   1.9440   7.2010   2.8880   5.8110   2.6040 1.390000 3.889000 
1 1 1   29   14   54 o   11.810   1.8910   14.670   2.3110   8.9480   2.9950 5.724000 3.783000 
1 1 1   29   15    0 o   9.0470   3.3520   9.0470   3.3520   9.0470   3.3520 0.000000 0.000000 
1 1 1   29   15    1 o   41.880   0.7178   41.850   1.0090   41.900   1.0210 -0.5804000E-01 1.436000 
1 1 1   29   15    2 o   65.880   0.5501   65.850   0.7720   65.910   0.7839 -0.6686000E-01 1.100000 
1 1 1   29   15    3 o   14.620   2.0140   14.560   2.8410   14.670   2.8560 -0.1054000 4.029000 
1 1 1   29   15    4 o   14.250   1.9560   12.840   3.0750   15.670   2.4180 -2.837000 3.912000 
1 1 1   29   15    5 o   18.730   1.4810   19.810   1.9560   17.640   2.2240 2.174000 2.962000 
1 1 1   29   15    6 o   75.370   0.5394   75.780   0.7731   74.960   0.7525 0.8268000 1.079000 
1 1 1   29   15    7 o  117.600   0.6150  118.100   0.8754  117.100   0.8641 1.005000 1.230000 
1 1 1   29   15    8 o   70.540   0.5415   70.290   0.7636   70.790   0.7681 -0.4995000 1.083000 
1 1 1   29   15    9 o   56.900   0.5756   56.600   0.8103   57.190   0.8177 -0.5880000 1.151000 
1 1 1   29   15   10 o   75.050   0.5289   75.660   0.7520   74.430   0.7439 1.237000 1.058000 
1 1 1   29   15   11 o  125.400   0.6316  125.900   0.8982  124.800   0.8883 1.173000 1.263000 
1 1 1   29   15   12 o   73.680   0.5254   73.430   0.7544   73.940   0.7315 -0.5121000 1.051000 
1 1 1   29   15   13 o   68.360   0.5345   68.380   0.7690   68.350   0.7424 0.2627000E-01 1.069000 
1 1 1   29   15   14 o   29.320   1.0300   25.700   1.6980   32.950   1.1680 -7.246000 2.060000 
1 1 1   29   15   15 o   85.030   0.6138   85.550   0.8696   84.510   0.8664 1.032000 1.228000 
1 1 1   29   15   16 o   24.710   1.1640   23.430   1.7290   25.980   1.5580 -2.558000 2.327000 
1 1 1   29   15   17 o   19.860   1.2610   19.460   1.8490   20.260   1.7130 -0.8088000 2.521000 
1 1 1   29   15   18 o   13.470   1.8380   13.080   2.8220   13.860   2.3550 -0.7746000 3.676000 
1 1 1   29   15   19 o   52.460   0.5530   53.520   0.7894   51.400   0.7747 2.125000 1.106000 
1 1 1   29   15   20 o   9.9630   2.1530   10.940   3.0200   8.9860   3.0690 1.954000 4.306000 
1 1 1   29   15   21 o   44.000   0.6158   44.410   0.8827   43.590   0.8589 0.8223000 1.232000 
1 1 1   29   15   22 o   55.200   0.5602   54.930   0.8090   55.470   0.7752 -0.5403000 1.120000 
1 1 1   29   15   23 o   42.010   0.7803   42.880   1.2790   41.140   0.8939 1.743000 1.561000 
1 1 1   29   15   24 o   41.770   0.6592   40.510   0.9825   43.020   0.8790 -2.513000 1.318000 
1 1 1   29   15   25 o   35.740   0.7402   35.520   1.0800   35.960   1.0130 -0.4458000 1.480000 
1 1 1   29   15   26 o   26.170   1.0760   26.270   1.6550   26.070   1.3760 0.2021000 2.152000 
1 1 1   29   15   27 o   82.230   0.5743   81.570   0.8743   82.890   0.7449 -1.313000 1.149000 
1 1 1   29   15   28 o   25.300   1.2710   23.290   1.9690   27.310   1.6070 -4.020000 2.542000 
1 1 1   29   15   29 o   44.030   0.6590   44.670   0.9519   43.390   0.9114 1.279000 1.318000 
1 1 1   29   15   30 o   24.670   1.0770   24.460   1.6010   24.880   1.4430 -0.4186000 2.155000 
1 1 1   29   15   31 o   39.650   0.7233   39.260   1.0470   40.030   0.9985 -0.7700000 1.447000 
1 1 1   29   15   32 o   15.020   1.9080   11.500   3.2250   18.540   2.0410 -7.036000 3.817000 
1 1 1   29   15   33 o   57.690   0.5899   58.110   0.8400   57.270   0.8283 0.8331000 1.180000 
1 1 1   29   15   34 o   24.540   1.1250   24.870   1.6320   24.210   1.5500 0.6644000 2.251000 
1 1 1   29   15   35 o   13.530   2.0610   13.600   3.0990   13.450   2.7170 0.1491000 4.122000 
1 1 1   29   15   36 o   9.2680   2.3480   9.5270   3.3590   9.0080   3.2820 0.5189000 4.697000 
1 1 1   29   15   37 o   21.170   1.9010   11.560   3.3260   30.780   1.8400 -19.23000 3.801000 
1 1 1   29   15   38 o   31.000   0.9323   31.870   1.3230   30.140   1.3140 1.729000 1.865000 
1 1 1   29   15   39 o   20.840   1.3400   20.290   2.0790   21.380   1.6920 -1.086000 2.680000 
1 1 1   29   15   40 o   27.630   1.0140   28.750   1.4380   26.510   1.4300 2.236000 2.028000 
1 1 1   29   15   41 o   6.2730   1.9620   5.0300   2.4710   7.5150   3.0490 -2.485000 3.925000 
1 1 1   29   15   42 o   29.690   0.9822   30.000   1.5270   29.380   1.2350 0.6156000 1.964000 
1 1 1   29   15   43 o   22.400   1.3270   21.490   2.1320   23.320   1.5820 -1.830000 2.655000 
1 1 1   29   15   44 o   19.720   1.5900   19.090   1.8690   20.360   2.5720 -1.276000 3.180000 
1 1 1   29   15   45 o   10.670   2.1170   9.6510   3.1070   11.680   2.8770 -2.033000 4.234000 
1 1 1   29   15   46 o   8.0480   2.1260   9.1010   3.1020   6.9940   2.9070 2.108000 4.251000 
1 1 1   29   15   47 o   4.4960   1.5550   4.5880   2.2440   4.4040   2.1540 0.1846000 3.111000 
1 1 1   29   15   48 o   9.2830   2.0990   7.7480   3.0340   10.820   2.9000 -3.068000 4.197000 
1 1 1   29   15   49 o   6.5950   1.9940   6.2660   2.7360   6.9250   2.9010 -0.6594000 3.987000 
1 1 1   29   15   50 o   5.6330   1.8370   5.9880   2.6850   5.2790   2.5080 0.7092000 3.674000 
1 1 1   29   15   51 o   8.7590   2.1570   8.3200   3.0640   9.1980   3.0380 -0.8788000 4.315000 
1 1 1   29   15   52 o   14.990   1.6570   13.710   2.5530   16.280   2.1110 -2.568000 3.313000 
1 1 1   29   15   53 o   7.9200   2.0490   8.9970   3.0350   6.8430   2.7530 2.154000 4.098000 
1 1 1   29   15   54 f   21.730   1.0360   23.280   1.4360   20.180   1.4930 3.099000 2.072000 
1 1 1   29   16    0 o   23.630   1.6500   23.630   1.6500   23.630   1.6500 0.000000 0.000000 
1 1 1   29   16    1 o   50.310   0.6236   49.770   0.8760   50.860   0.8877 -1.096000 1.247000 
1 1 1   29   16    2 o  111.600   0.5973  111.400   0.8448  111.800   0.8445 -0.4575000 1.195000 
1 1 1   29   16    3 o   82.300   0.5350   82.230   0.7535   82.370   0.7598 -0.1329000 1.070000 
1 1 1   29   16    4 o   30.880   0.9193   30.250   1.3100   31.510   1.2900 -1.261000 1.839000 
1 1 1   29   16    5 o   13.350   2.0280   15.170   2.6470   11.530   3.0720 3.635000 4.055000 
1 1 1   29   16    6 o   62.710   0.5477   63.110   0.7616   62.300   0.7873 0.8066000 1.095000 
1 1 1   29   16    7 f   49.420   0.6084   49.780   0.8740   49.050   0.8466 0.7243000 1.217000 
1 1 1   29   16    8 o   53.560   0.5841   53.830   0.8356   53.280   0.8163 0.5495000 1.168000 
1 1 1   29   16    9 o   70.500   0.5337   70.620   0.7661   70.380   0.7432 0.2462000 1.067000 
1 1 1   29   16   10 o   21.900   1.2140   20.700   1.8290   23.100   1.5970 -2.397000 2.428000 
1 1 1   29   16   11 o   50.360   0.6421   49.260   0.9986   51.460   0.8075 -2.202000 1.284000 
1 1 1   29   16   12 o   36.820   0.7531   36.520   1.0850   37.130   1.0440 -0.6104000 1.506000 
1 1 1   29   16   13 o  140.300   0.6853  139.800   0.9672  140.800   0.9709 -1.046000 1.371000 
1 1 1   29   16   14 o   38.100   0.9557   34.930   1.2800   41.280   1.4200 -6.348000 1.911000 
1 1 1   29   16   15 o   19.580   1.4720   21.020   2.1950   18.150   1.9630 2.871000 2.944000 
1 1 1   29   16   16 o   41.100   0.6560   41.350   0.9686   40.850   0.8848 0.4960000 1.312000 
1 1 1   29   16   17 o   33.220   0.7989   32.100   1.2000   34.340   1.0550 -2.232000 1.598000 
1 1 1   29   16   18 o   35.850   0.7257   35.590   1.0420   36.110   1.0100 -0.5245000 1.451000 
1 1 1   29   16   19 o   90.130   0.5345   90.690   0.7758   89.570   0.7354 1.119000 1.069000 
1 1 1   29   16   20 o   38.830   0.7045   37.930   1.0250   39.730   0.9666 -1.806000 1.409000 
1 1 1   29   16   21 o   32.080   0.8005   31.880   1.1490   32.290   1.1150 -0.4106000 1.601000 
1 1 1   29   16   22 o   45.380   0.7290   46.950   1.0180   43.810   1.0430 3.133000 1.458000 
1 1 1   29   16   23 o   87.380   0.5300   87.460   0.7569   87.300   0.7420 0.1642000 1.060000 
1 1 1   29   16   24 o   7.6750   2.1030   9.2440   3.1960   6.1060   2.7340 3.138000 4.205000 
1 1 1   29   16   25 o   45.710   0.6268   45.210   0.9193   46.210   0.8521 -1.002000 1.254000 
1 1 1   29   16   26 o   39.730   0.8015   40.470   1.1410   38.990   1.1260 1.486000 1.603000 
1 1 1   29   16   27 o   51.000   0.5916   49.450   0.8661   52.550   0.8062 -3.093000 1.183000 
1 1 1   29   16   28 f   18.400   1.5650   18.140   2.4920   18.650   1.8930 -0.5104000 3.130000 
1 1 1   29   16   29 o   25.240   1.0420   24.880   1.5410   25.600   1.4030 -0.7199000 2.084000 
1 1 1   29   16   30 o   49.330   0.6157   49.300   0.8902   49.350   0.8508 -0.5570000E-01 1.231000 
1 1 1   29   16   31 o   44.990   0.6575   45.940   0.9372   44.040   0.9225 1.903000 1.315000 
1 1 1   29   16   32 o   25.730   1.2120   26.080   1.7550   25.370   1.6710 0.7133000 2.424000 
1 1 1   29   16   33 o   28.530   0.9880   30.380   1.3910   26.680   1.4040 3.693000 1.976000 
1 1 1   29   16   34 o   33.980   0.8620   33.460   1.2980   34.490   1.1340 -1.027000 1.724000 
1 1 1   29   16   35 o   9.9040   2.4070   9.8520   3.5890   9.9570   3.2070 -0.1049000 4.813000 
1 1 1   29   16   36 o   17.970   1.6270   19.050   2.2420   16.890   2.3590 2.152000 3.255000 
1 1 1   29   16   37 f   29.530   0.9798   30.520   1.3990   28.550   1.3720 1.969000 1.960000 
1 1 1   29   16   38 o   17.270   1.6470   18.180   2.2480   16.360   2.4080 1.824000 3.294000 
1 1 1   29   16   39 o   29.380   1.0520   28.880   1.6600   29.880   1.2930 -1.004000 2.104000 
1 1 1   29   16   40 o   9.7470   2.4300   10.130   3.6330   9.3630   3.2290 0.7685000 4.861000 
1 1 1   29   16   41 o   10.020   2.3660   9.7460   3.5310   10.290   3.1510 -0.5457000 4.732000 
1 1 1   29   16   42 o   17.910   1.3970   18.370   1.9060   17.450   2.0420 0.9128000 2.794000 
1 1 1   29   16   43 o   8.2800   1.9410   4.2510   2.1170   12.310   3.2530 -8.057000 3.881000 
1 1 1   29   16   44 o   26.900   1.1960   28.040   1.7720   25.770   1.6070 2.266000 2.392000 
1 1 1   29   16   45 o   11.890   2.0020   10.610   3.0570   13.180   2.5850 -2.571000 4.004000 
1 1 1   29   16   46 o   16.190   1.8200   21.620   1.6330   10.750   3.2520 10.87000 3.639000 
1 1 1   29   16   47 o   9.6940   2.1680   9.6970   3.1440   9.6910   2.9870 0.5828000E-02 4.337000 
1 1 1   29   16   48 o   19.560   1.2580   19.890   1.7690   19.230   1.7880 0.6630000 2.515000 
1 1 1   29   16   49 o   5.6690   1.8090   6.9530   2.9020   4.3860   2.1610 2.568000 3.618000 
1 1 1   29   16   50 o   13.670   2.0390   16.840   2.4420   10.490   3.2650 6.346000 4.077000 
1 1 1   29   16   51 o   15.340   1.4920   16.590   2.0540   14.080   2.1630 2.510000 2.983000 
1 1 1   29   16   52 o   13.400   1.7450   11.910   2.8670   14.880   1.9890 -2.972000 3.490000 
1 1 1   29   16   53 o   7.8930   2.0570   8.5030   2.9940   7.2820   2.8220 1.221000 4.114000 
1 1 1   29   17    0 o   28.140   1.3850   28.140   1.3850   28.140   1.3850 0.000000 0.000000 
1 1 1   29   17    1 o   34.860   0.8282   34.690   1.1700   35.040   1.1730 -0.3442000 1.656000 
1 1 1   29   17    2 o  134.200   0.6682  134.000   0.9438  134.400   0.9463 -0.3497000 1.336000 
1 1 1   29   17    3 o  112.400   0.6015  112.400   0.8522  112.500   0.8490 -0.1417000 1.203000 
1 1 1   29   17    4 f   21.330   1.2450   20.520   1.8560   22.140   1.6600 -1.623000 2.490000 
1 1 1   29   17    5 o   25.830   1.0640   27.190   1.4320   24.470   1.5760 2.715000 2.129000 
1 1 1   29   17    6 o   66.100   0.5494   65.680   0.7969   66.510   0.7564 -0.8298000 1.099000 
1 1 1   29   17    7 o   64.280   0.5896   63.600   0.7794   64.970   0.8849 -1.365000 1.179000 
1 1 1   29   17    8 o   38.310   0.7408   38.630   1.0510   37.990   1.0450 0.6383000 1.482000 
1 1 1   29   17    9 o   24.570   1.1060   24.740   1.5960   24.410   1.5310 0.3274000 2.212000 
1 1 1   29   17   10 o   72.850   0.5407   73.180   0.7621   72.510   0.7674 0.6639000 1.081000 
1 1 1   29   17   11 o   14.250   2.0530   16.770   2.3110   11.730   3.3930 5.043000 4.105000 
1 1 1   29   17   12 f   27.440   1.0040   25.550   1.5690   29.330   1.2530 -3.781000 2.008000 
1 1 1   29   17   13 o   65.460   0.5394   65.070   0.7860   65.850   0.7388 -0.7741000 1.079000 
1 1 1   29   17   14 o   46.280   0.7217   46.770   1.0320   45.790   1.0090 0.9746000 1.443000 
1 1 1   29   17   15 o  126.600   0.6378  126.900   0.9070  126.200   0.8970 0.7593000 1.276000 
1 1 1   29   17   16 o   13.450   1.8950   12.600   2.8620   14.310   2.4830 -1.710000 3.789000 
1 1 1   29   17   17 o   42.290   0.6462   41.530   0.9259   43.050   0.9018 -1.524000 1.292000 
1 1 1   29   17   18 o   82.620   0.5157   81.680   0.7320   83.550   0.7265 -1.868000 1.031000 
1 1 1   29   17   19 o   36.180   0.7486   35.890   1.0970   36.470   1.0190 -0.5825000 1.497000 
1 1 1   29   17   20 o   51.390   0.5693   51.350   0.8132   51.440   0.7970 -0.9346000E-01 1.139000 
1 1 1   29   17   21 o   41.690   0.6954   43.010   0.9095   40.380   1.0520 2.631000 1.391000 
1 1 1   29   17   22 o   14.210   1.9570   13.120   3.1700   15.310   2.2970 -2.184000 3.915000 
1 1 1   29   17   23 o   74.070   0.5160   74.000   0.7396   74.150   0.7198 -0.1477000 1.032000 
1 1 1   29   17   24 o   19.070   1.7230   19.820   2.5830   18.320   2.2810 1.502000 3.445000 
1 1 1   29   17   25 o   68.600   0.5706   68.930   0.8680   68.270   0.7408 0.6616000 1.141000 
1 1 1   29   17   26 o   74.370   0.5832   73.960   0.8870   74.780   0.7573 -0.8145000 1.166000 
1 1 1   29   17   27 o   22.150   1.3130   21.490   2.0760   22.810   1.6070 -1.312000 2.625000 
1 1 1   29   17   28 o   69.260   0.5347   68.900   0.7732   69.620   0.7389 -0.7167000 1.069000 
1 1 1   29   17   29 o   33.940   0.8233   34.060   1.2200   33.830   1.1060 0.2276000 1.647000 
1 1 1   29   17   30 o   23.350   1.1830   23.230   1.7840   23.470   1.5540 -0.2463000 2.366000 
1 1 1   29   17   31 o   55.860   0.6094   56.240   0.8873   55.470   0.8356 0.7706000 1.219000 
1 1 1   29   17   32 o   32.300   0.9191   33.380   1.3140   31.210   1.2850 2.174000 1.838000 
1 1 1   29   17   33 o   25.980   1.0800   26.310   1.5800   25.650   1.4710 0.6605000 2.159000 
1 1 1   29   17   34 o   55.900   0.5938   55.570   0.8705   56.240   0.8077 -0.6768000 1.188000 
1 1 1   29   17   35 o   29.640   0.9933   28.230   1.5320   31.050   1.2640 -2.815000 1.987000 
1 1 1   29   17   36 o   21.170   1.6030   17.950   2.6050   24.390   1.8700 -6.437000 3.207000 
1 1 1   29   17   37 f   17.210   1.7530   16.520   2.7610   17.890   2.1600 -1.369000 3.505000 
1 1 1   29   17   38 o   49.780   0.6940   50.200   1.0670   49.370   0.8881 0.8365000 1.388000 
1 1 1   29   17   39 o   35.920   0.9924   35.810   1.6520   36.020   1.1000 -0.2143000 1.985000 
1 1 1   29   17   40 o   22.670   1.1770   22.730   1.6380   22.610   1.6920 0.1109000 2.355000 
1 1 1   29   17   41 o   22.710   1.1460   22.370   1.5910   23.040   1.6500 -0.6718000 2.292000 
1 1 1   29   17   42 o   22.730   1.1340   23.310   1.5920   22.150   1.6160 1.164000 2.269000 
1 1 1   29   17   43 o   25.030   1.0530   25.400   1.4640   24.660   1.5130 0.7442000 2.105000 
1 1 1   29   17   44 o   22.460   1.1250   22.060   1.6020   22.860   1.5800 -0.8022000 2.250000 
1 1 1   29   17   45 f   5.2520   1.7430   4.5320   2.2210   5.9710   2.6860 -1.439000 3.485000 
1 1 1   29   17   46 o   10.150   2.1220   8.6510   3.0750   11.650   2.9240 -2.999000 4.244000 
1 1 1   29   17   47 o   9.8110   2.1880   9.7700   3.1250   9.8520   3.0620 -0.8274000E-01 4.375000 
1 1 1   29   17   48 o   16.920   1.5010   17.170   2.1140   16.660   2.1320 0.5117000 3.002000 
1 1 1   29   17   49 o   14.560   1.6220   12.830   2.6570   16.300   1.8600 -3.471000 3.244000 
1 1 1   29   17   50 o   20.020   1.1770   19.890   1.7800   20.140   1.5400 -0.2490000 2.354000 
1 1 1   29   17   51 o   12.770   1.8130   15.410   2.2750   10.140   2.8240 5.268000 3.626000 
1 1 1   29   17   52 o   12.360   1.9050   13.040   2.6140   11.670   2.7710 1.371000 3.809000 
1 1 1   29   17   53 o   6.2810   1.9300   6.4120   2.7610   6.1500   2.6990 0.2613000 3.861000 
1 1 1   29   18    0 o   13.200   2.9220   13.200   2.9220   13.200   2.9220 0.000000 0.000000 
1 1 1   29   18    1 o   71.480   0.5433   71.180   0.7619   71.780   0.7746 -0.5933000 1.087000 
1 1 1   29   18    2 o   66.890   0.5485   66.520   0.7817   67.260   0.7695 -0.7341000 1.097000 
1 1 1   29   18    3 f   44.700   0.6767   44.020   1.0120   45.370   0.8990 -1.353000 1.353000 
1 1 1   29   18    4 o   42.960   0.6762   43.050   0.9438   42.860   0.9687 0.1912000 1.352000 
1 1 1   29   18    5 o   8.7790   2.2690   8.2760   3.1600   9.2820   3.2580 -1.006000 4.539000 
1 1 1   29   18    6 f   61.660   0.5579   61.450   0.7707   61.870   0.8067 -0.4212000 1.116000 
1 1 1   29   18    7 f   19.800   1.4260   18.570   2.0180   21.020   2.0150 -2.446000 2.852000 
1 1 1   29   18    8 o   65.840   0.5435   66.360   0.7674   65.320   0.7697 1.044000 1.087000 
1 1 1   29   18    9 o   69.690   0.5844   69.560   0.7733   69.820   0.8765 -0.2658000 1.169000 
1 1 1   29   18   10 o   46.040   0.6549   47.450   0.9158   44.620   0.9364 2.825000 1.310000 
1 1 1   29   18   11 o  149.100   0.7776  148.800   1.0140  149.500   1.1790 -0.7231000 1.555000 
1 1 1   29   18   12 o   26.980   1.1270   27.330   1.5610   26.620   1.6270 0.7106000 2.254000 
1 1 1   29   18   13 o   24.280   1.0720   24.030   1.5590   24.520   1.4730 -0.4886000 2.145000 
1 1 1   29   18   14 o   54.970   0.5557   54.330   0.7944   55.610   0.7772 -1.285000 1.111000 
1 1 1   29   18   15 o   81.990   0.5288   81.410   0.7456   82.580   0.7501 -1.169000 1.058000 
1 1 1   29   18   16 o   9.6040   2.1890   11.550   3.1430   7.6620   3.0470 3.885000 4.377000 
1 1 1   29   18   17 o   55.880   0.5360   55.920   0.7615   55.840   0.7545 0.7743000E-01 1.072000 
1 1 1   29   18   18 o   82.060   0.5177   82.100   0.7447   82.020   0.7195 0.8955000E-01 1.035000 
1 1 1   29   18   19 o   31.500   0.8084   31.370   1.1500   31.630   1.1370 -0.2618000 1.617000 
1 1 1   29   18   20 o   65.580   0.5346   66.530   0.7733   64.630   0.7385 1.899000 1.069000 
1 1 1   29   18   21 o   15.230   1.6470   14.100   2.5620   16.370   2.0700 -2.267000 3.293000 
1 1 1   29   18   22 o   26.920   0.9651   26.340   1.4440   27.490   1.2810 -1.153000 1.930000 
1 1 1   29   18   23 o   18.200   1.6040   19.130   2.2450   17.280   2.2910 1.858000 3.208000 
1 1 1   29   18   24 o   17.570   1.6550   16.630   2.6970   18.510   1.9180 -1.883000 3.310000 
1 1 1   29   18   25 o   49.590   0.6560   50.540   1.0030   48.630   0.8461 1.914000 1.312000 
1 1 1   29   18   26 o   31.930   1.0050   29.720   1.5540   34.130   1.2750 -4.417000 2.010000 
1 1 1   29   18   27 o   61.570   0.5656   61.690   0.8180   61.440   0.7814 0.2483000 1.131000 
1 1 1   29   18   28 o   87.330   0.5457   87.830   0.7827   86.830   0.7605 0.9952000 1.091000 
1 1 1   29   18   29 o   46.590   0.6520   46.990   0.9396   46.190   0.9041 0.8039000 1.304000 
1 1 1   29   18   30 o   19.980   1.3920   20.730   1.9420   19.240   1.9960 1.496000 2.785000 
1 1 1   29   18   31 o   20.340   1.3770   20.890   1.9530   19.790   1.9420 1.097000 2.754000 
1 1 1   29   18   32 o   18.810   1.5570   16.870   2.5070   20.750   1.8490 -3.885000 3.115000 
1 1 1   29   18   33 o   16.390   1.8730   14.420   3.0580   18.350   2.1640 -3.923000 3.746000 
1 1 1   29   18   34 o   31.580   0.9265   31.100   1.3450   32.060   1.2750 -0.9628000 1.853000 
1 1 1   29   18   35 o   23.090   1.3140   24.600   1.9090   21.570   1.8050 3.036000 2.627000 
1 1 1   29   18   36 f   15.430   1.9750   18.220   2.5950   12.650   2.9780 5.569000 3.950000 
1 1 1   29   18   37 o   28.270   1.0550   28.710   1.5420   27.840   1.4400 0.8663000 2.110000 
1 1 1   29   18   38 o   24.410   1.1380   21.980   1.7350   26.840   1.4740 -4.859000 2.277000 
1 1 1   29   18   39 o   14.200   2.0070   13.620   2.9770   14.780   2.6920 -1.153000 4.013000 
1 1 1   29   18   40 o   26.250   1.0190   26.070   1.4150   26.430   1.4660 -0.3572000 2.038000 
1 1 1   29   18   41 o   28.450   0.9316   27.330   1.3290   29.560   1.3060 -2.231000 1.863000 
1 1 1   29   18   42 f   4.1120   1.4530   4.1300   2.0610   4.0950   2.0500 0.3444000E-01 2.907000 
1 1 1   29   18   43 o   28.100   0.9262   27.080   1.3280   29.130   1.2910 -2.044000 1.852000 
1 1 1   29   18   44 o   23.810   1.0700   23.630   1.5280   23.990   1.4980 -0.3692000 2.140000 
1 1 1   29   18   45 o   14.640   1.8830   20.200   1.6870   9.0890   3.3670 11.11000 3.766000 
1 1 1   29   18   46 o   16.370   1.5570   16.590   2.1080   16.150   2.2910 0.4412000 3.113000 
1 1 1   29   18   47 o   6.1890   1.9030   7.2080   2.9450   5.1710   2.4120 2.038000 3.807000 
1 1 1   29   18   48 o   7.4490   2.0950   5.8840   2.6820   9.0150   3.2200 -3.132000 4.190000 
1 1 1   29   18   49 o   7.6930   2.0870   8.3200   3.0690   7.0650   2.8280 1.255000 4.174000 
1 1 1   29   18   50 o   13.540   1.8660   13.610   2.6830   13.470   2.5940 0.1448000 3.732000 
1 1 1   29   18   51 o   6.9160   1.9870   8.3080   3.0550   5.5230   2.5410 2.785000 3.974000 
1 1 1   29   18   52 o   17.750   1.3300   17.370   1.9500   18.130   1.8090 -0.7614000 2.660000 
1 1 1   29   18   53 o   13.740   4.4030   13.740   4.4030  ?   ?       ?      ? 
1 1 1   29   19    0 o   9.8650   3.2690   9.8650   3.2690   9.8650   3.2690 0.000000 0.000000 
1 1 1   29   19    1 o   27.200   1.0300   27.980   1.3830   26.410   1.5250 1.569000 2.059000 
1 1 1   29   19    2 o   35.470   0.8704   35.430   1.1790   35.520   1.2810 -0.8429000E-01 1.741000 
1 1 1   29   19    3 o   59.240   0.5600   58.880   0.7949   59.600   0.7891 -0.7120000 1.120000 
1 1 1   29   19    4 o   30.290   0.9546   31.410   1.2590   29.180   1.4350 2.230000 1.909000 
1 1 1   29   19    5 o   62.510   0.5700   62.260   0.8213   62.750   0.7905 -0.4915000 1.140000 
1 1 1   29   19    6 o   32.860   1.0420   31.310   1.2360   34.410   1.6770 -3.103000 2.083000 
1 1 1   29   19    7 o   11.960   2.1990   11.220   3.2220   12.690   2.9940 -1.473000 4.398000 
1 1 1   29   19    8 o   12.760   2.5070   10.280   3.4920   15.230   3.5980 -4.950000 5.014000 
1 1 1   29   19    9 o   56.520   0.5694   56.860   0.8135   56.180   0.7969 0.6801000 1.139000 
1 1 1   29   19   10 o   65.450   0.5459   65.760   0.7710   65.130   0.7731 0.6278000 1.092000 
1 1 1   29   19   11 o   74.150   0.5388   74.000   0.7608   74.290   0.7631 -0.2846000 1.078000 
1 1 1   29   19   12 o   53.300   0.5799   54.270   0.8049   52.340   0.8351 1.933000 1.160000 
1 1 1   29   19   13 o  104.400   0.5718  103.600   0.8089  105.300   0.8083 -1.707000 1.144000 
1 1 1   29   19   14 o   26.890   0.9628   27.080   1.3800   26.690   1.3430 0.3917000 1.926000 
1 1 1   29   19   15 o   27.520   0.9424   27.340   1.3130   27.690   1.3520 -0.3514000 1.885000 
1 1 1   29   19   16 o   71.950   0.5254   72.570   0.7508   71.340   0.7352 1.225000 1.051000 
1 1 1   29   19   17 o   40.110   0.6683   39.400   0.9534   40.830   0.9368 -1.426000 1.337000 
1 1 1   29   19   18 f  102.900   0.5621  103.100   0.8018  102.700   0.7881 0.3896000 1.124000 
1 1 1   29   19   19 o   28.940   0.9687   28.890   1.4650   28.990   1.2680 -0.9490000E-01 1.937000 
1 1 1   29   19   20 o   74.940   0.5251   75.220   0.7485   74.670   0.7367 0.5507000 1.050000 
1 1 1   29   19   21 o   65.260   0.5259   64.720   0.7532   65.800   0.7341 -1.086000 1.052000 
1 1 1   29   19   22 o   54.450   0.6090   53.380   0.9319   55.520   0.7843 -2.143000 1.218000 
1 1 1   29   19   23 o   12.370   2.2770   12.990   3.0880   11.760   3.3460 1.231000 4.553000 
1 1 1   29   19   24 o   43.430   0.8446   45.070   1.0730   41.790   1.3050 3.283000 1.689000 
1 1 1   29   19   25 o   7.5170   2.0860   5.6630   2.7220   9.3700   3.1630 -3.707000 4.173000 
1 1 1   29   19   26 o   21.100   1.2570   21.220   1.8020   20.980   1.7540 0.2431000 2.515000 
1 1 1   29   19   27 o   94.010   0.5562   94.110   0.7944   93.910   0.7788 0.2000000 1.112000 
1 1 1   29   19   28 o   19.660   1.4390   18.410   2.2140   20.920   1.8390 -2.503000 2.878000 
1 1 1   29   19   29 o   53.980   0.5984   54.040   0.8703   53.920   0.8215 0.1230000 1.197000 
1 1 1   29   19   30 o   14.840   2.0340   12.320   3.4570   17.350   2.1460 -5.028000 4.069000 
1 1 1   29   19   31 o   24.620   1.1090   25.710   1.5630   23.520   1.5730 2.188000 2.218000 
1 1 1   29   19   32 o   5.6510   1.8680   5.3620   2.5580   5.9400   2.7230 -0.5781000 3.736000 
1 1 1   29   19   33 f   15.630   2.2410   17.570   3.2260   13.700   3.1110 3.863000 4.482000 
1 1 1   29   19   34 o   21.280   1.3990   22.890   2.0390   19.670   1.9180 3.213000 2.799000 
1 1 1   29   19   35 o   17.030   1.8190   15.470   2.9250   18.600   2.1640 -3.125000 3.639000 
1 1 1   29   19   36 f   46.770   0.6515   46.510   0.9104   47.030   0.9323 -0.5169000 1.303000 
1 1 1   29   19   37 o   12.220   2.0870   9.1790   3.3400   15.260   2.5020 -6.083000 4.174000 
1 1 1   29   19   38 o   29.310   1.0860   29.750   1.5150   28.870   1.5560 0.8801000 2.172000 
1 1 1   29   19   39 o   16.500   1.5920   15.890   2.3150   17.120   2.1860 -1.231000 3.184000 
1 1 1   29   19   40 o   17.630   1.4900   17.840   2.0530   17.410   2.1610 0.4292000 2.981000 
1 1 1   29   19   41 o   20.130   1.3060   17.970   2.0370   22.280   1.6360 -4.307000 2.613000 
1 1 1   29   19   42 o   22.210   1.2350   25.890   1.4070   18.530   2.0300 7.359000 2.470000 
1 1 1   29   19   43 o   19.750   1.3140   21.070   1.7330   18.440   1.9760 2.636000 2.628000 
1 1 1   29   19   44 o   12.300   1.9280   8.1840   3.1030   16.420   2.2900 -8.233000 3.857000 
1 1 1   29   19   45 o   10.410   1.8710   7.1690   2.9400   13.650   2.3150 -6.480000 3.742000 
1 1 1   29   19   46 o   10.260   2.0930   10.720   2.9760   9.8090   2.9450 0.9118000 4.187000 
1 1 1   29   19   47 o   8.5160   2.0060   10.690   2.9470   6.3430   2.7230 4.346000 4.012000 
1 1 1   29   19   48 f   17.910   1.6810   19.330   1.8540   16.490   2.8050 2.839000 3.362000 
1 1 1   29   19   49 o   9.3390   2.2410   9.5930   3.0890   9.0840   3.2470 0.5090000 4.482000 
1 1 1   29   19   50 o   16.140   1.5900   15.410   2.3720   16.870   2.1160 -1.458000 3.179000 
1 1 1   29   19   51 o   9.5860   2.0860   11.440   2.9110   7.7310   2.9880 3.710000 4.171000 
1 1 1   29   19   52 o   15.520   1.5790   16.310   2.1020   14.740   2.3570 1.571000 3.158000 
1 1 1   29   20    0 o   8.9420   3.2240   8.9420   3.2240   8.9420   3.2240 0.000000 0.000000 
1 1 1   29   20    1 o   30.490   0.9584   28.490   1.4530   32.500   1.2500 -4.005000 1.917000 
1 1 1   29   20    2 o   78.980   0.5475   78.320   0.7684   79.640   0.7800 -1.323000 1.095000 
1 1 1   29   20    3 o   47.620   0.6853   46.770   0.9245   48.470   1.0120 -1.698000 1.371000 
1 1 1   29   20    4 f   84.550   0.6972   85.910   1.0660   83.190   0.8988 2.721000 1.394000 
1 1 1   29   20    5 o   62.280   0.7699   62.410   1.1000   62.160   1.0770 0.2473000 1.540000 
1 1 1   29   20    6 o   31.040   1.3010   21.040   2.1140   41.030   1.5180 -19.99000 2.602000 
1 1 1   29   20    7 o   67.910   0.5521   68.810   0.7683   67.020   0.7931 1.793000 1.104000 
1 1 1   29   20    8 o   24.480   1.2190   24.050   1.6060   24.910   1.8350 -0.8580000 2.438000 
1 1 1   29   20    9 f   72.570   0.5332   73.360   0.7550   71.790   0.7530 1.567000 1.066000 
1 1 1   29   20   10 o   36.710   0.7614   37.310   1.0760   36.110   1.0780 1.206000 1.523000 
1 1 1   29   20   11 o   43.270   0.6674   44.120   0.9122   42.430   0.9744 1.690000 1.335000 
1 1 1   29   20   12 o   41.300   0.6851   41.910   0.9490   40.700   0.9883 1.212000 1.370000 
1 1 1   29   20   13 o   49.520   0.6074   49.620   0.8647   49.430   0.8534 0.1943000 1.215000 
1 1 1   29   20   14 o   25.000   1.0270   24.760   1.5220   25.240   1.3790 -0.4783000 2.053000 
1 1 1   29   20   15 o   31.810   0.8303   32.870   1.1620   30.750   1.1860 2.121000 1.661000 
1 1 1   29   20   16 o   62.320   0.5382   62.680   0.7776   61.970   0.7444 0.7064000 1.076000 
1 1 1   29   20   17 o   49.680   0.5805   49.020   0.8257   50.340   0.8161 -1.321000 1.161000 
1 1 1   29   20   18 o   58.560   0.5489   59.610   0.7894   57.520   0.7628 2.093000 1.098000 
1 1 1   29   20   19 o   24.610   1.0440   25.050   1.4440   24.160   1.5080 0.8920000 2.088000 
1 1 1   29   20   20 o   48.280   0.6197   48.350   0.8875   48.210   0.8652 0.1401000 1.239000 
1 1 1   29   20   21 o   97.230   0.5528   97.550   0.7916   96.910   0.7719 0.6438000 1.106000 
1 1 1   29   20   22 o   40.250   0.7597   41.180   0.9712   39.310   1.1690 1.867000 1.519000 
1 1 1   29   20   23 o   50.970   0.6072   51.230   0.8657   50.710   0.8515 0.5156000 1.214000 
1 1 1   29   20   24 o   27.400   1.1010   26.970   1.7370   27.840   1.3550 -0.8756000 2.203000 
1 1 1   29   20   25 o   57.370   0.5693   57.520   0.8170   57.220   0.7930 0.3012000 1.139000 
1 1 1   29   20   26 o   37.850   0.7578   37.700   1.0900   38.000   1.0530 -0.3020000 1.516000 
1 1 1   29   20   27 o   58.790   0.5761   58.920   0.8303   58.660   0.7989 0.2546000 1.152000 
1 1 1   29   20   28 o   13.550   2.0130   13.350   2.9430   13.740   2.7470 -0.3905000 4.026000 
1 1 1   29   20   29 o   21.370   1.3120   20.560   1.9530   22.170   1.7530 -1.605000 2.625000 
1 1 1   29   20   30 o   52.750   0.6666   52.800   1.0160   52.690   0.8631 0.1086000 1.333000 
1 1 1   29   20   31 f   9.8010   2.3330   8.3200   3.4000   11.280   3.1970 -2.961000 4.667000 
1 1 1   29   20   32 o   18.680   1.7610   17.350   2.7790   20.000   2.1630 -2.651000 3.522000 
1 1 1   29   20   33 o   29.270   0.9656   29.310   1.3360   29.220   1.3950 0.9544000E-01 1.931000 
1 1 1   29   20   34 o   20.150   1.7220   12.640   3.1220   27.670   1.4530 -15.03000 3.443000 
1 1 1   29   20   35 o   51.060   0.6226   50.570   0.8763   51.550   0.8846 -0.9832000 1.245000 
1 1 1   29   20   36 o   35.120   0.8229   35.180   1.1570   35.050   1.1710 0.1318000 1.646000 
1 1 1   29   20   37 o   18.280   1.9810   21.070   1.8900   15.480   3.4810 5.595000 3.961000 
1 1 1   29   20   38 o   39.200   0.7397   39.230   1.0300   39.180   1.0620 0.4129000E-01 1.479000 
1 1 1   29   20   39 o   7.2550   2.1190   8.0800   3.1330   6.4310   2.8540 1.650000 4.238000 
1 1 1   29   20   40 o   42.610   0.6750   41.790   0.9601   43.430   0.9489 -1.640000 1.350000 
1 1 1   29   20   41 o   36.300   0.7638   37.100   1.0680   35.500   1.0920 1.594000 1.528000 
1 1 1   29   20   42 o   47.760   0.5682   48.760   0.8298   46.760   0.7765 2.004000 1.136000 
1 1 1   29   20   43 o   24.590   0.9827   23.710   1.5140   25.460   1.2530 -1.743000 1.965000 
1 1 1   29   20   44 o   17.210   1.4680   19.240   1.8520   15.180   2.2780 4.053000 2.936000 
1 1 1   29   20   45 o   35.110   0.7668   35.510   1.0920   34.720   1.0770 0.7907000 1.534000 
1 1 1   29   20   46 o   8.3660   2.1720   9.4220   3.1560   7.3090   2.9850 2.113000 4.345000 
1 1 1   29   20   47 o   9.2330   2.1020   11.670   2.9950   6.8000   2.9510 4.865000 4.205000 
1 1 1   29   20   48 o   25.930   1.0980   27.220   1.4750   24.640   1.6270 2.585000 2.196000 
1 1 1   29   20   49 o   7.6110   2.1780   8.6380   3.2340   6.5840   2.9190 2.054000 4.356000 
1 1 1   29   20   50 o   17.010   1.5170   16.500   2.2210   17.530   2.0670 -1.034000 3.034000 
1 1 1   29   20   51 o   10.120   2.0940   8.4190   3.0930   11.830   2.8230 -3.410000 4.188000 
1 1 1   29   20   52 o   6.9180   2.1170   7.1670   3.1260   6.6680   2.8550 0.4989000 4.234000 
1 1 1   29   21    0 o   14.860   2.5510   14.860   2.5510   14.860   2.5510 0.000000 0.000000 
1 1 1   29   21    1 o   51.600   0.6236   51.570   0.8968   51.630   0.8667 -0.6472000E-01 1.247000 
1 1 1   29   21    2 o   58.660   0.6357   58.520   0.8128   58.800   0.9777 -0.2813000 1.271000 
1 1 1   29   21    3 o   39.600   0.7321   39.770   1.0570   39.420   1.0140 0.3483000 1.464000 
1 1 1   29   21    4 o   48.090   0.6512   47.120   0.9383   49.060   0.9033 -1.939000 1.302000 
1 1 1   29   21    5 o   27.280   1.0030   26.920   1.5060   27.650   1.3250 -0.7281000 2.006000 
1 1 1   29   21    6 o   49.280   0.6326   48.460   0.8885   50.090   0.9007 -1.632000 1.265000 
1 1 1   29   21    7 o   93.740   0.5554   93.720   0.7824   93.760   0.7884 -0.3779000E-01 1.111000 
1 1 1   29   21    8 o   35.660   0.7945   35.560   1.1170   35.770   1.1300 -0.2071000 1.589000 
1 1 1   29   21    9 o   53.420   0.5897   53.750   0.8396   53.100   0.8282 0.6438000 1.179000 
1 1 1   29   21   10 o   30.310   0.8675   31.120   1.1620   29.490   1.2880 1.623000 1.735000 
1 1 1   29   21   11 o   33.230   0.8338   34.230   1.1330   32.220   1.2230 2.007000 1.668000 
1 1 1   29   21   12 o   85.930   0.5397   86.230   0.7711   85.620   0.7554 0.6037000 1.079000 
1 1 1   29   21   13 o   63.010   0.5431   63.540   0.7743   62.480   0.7619 1.060000 1.086000 
1 1 1   29   21   14 o   61.380   0.5356   62.010   0.7617   60.740   0.7531 1.274000 1.071000 
1 1 1   29   21   15 o   11.490   2.2460   10.600   3.4560   12.370   2.8710 -1.773000 4.493000 
1 1 1   29   21   16 o   34.730   0.8092   33.910   1.2450   35.550   1.0340 -1.642000 1.618000 
1 1 1   29   21   17 o   33.270   0.7749   33.280   1.1250   33.250   1.0660 0.3395000E-01 1.550000 
1 1 1   29   21   18 o   17.290   1.5000   17.630   2.1240   16.950   2.1200 0.6872000 3.001000 
1 1 1   29   21   19 o   58.160   0.5568   58.490   0.8054   57.830   0.7690 0.6551000 1.114000 
1 1 1   29   21   20 o   23.460   1.1110   24.230   1.4920   22.690   1.6480 1.536000 2.223000 
1 1 1   29   21   21 o   42.930   0.9444   41.360   1.3690   44.490   1.3020 -3.129000 1.889000 
1 1 1   29   21   22 o   61.650   0.5527   60.830   0.8076   62.470   0.7548 -1.640000 1.105000 
1 1 1   29   21   23 o   28.800   1.0060   28.400   1.5280   29.200   1.3100 -0.8031000 2.013000 
1 1 1   29   21   24 o   68.040   0.5416   68.680   0.7695   67.400   0.7625 1.284000 1.083000 
1 1 1   29   21   25 o   38.660   0.7496   39.140   1.0840   38.170   1.0350 0.9664000 1.499000 
1 1 1   29   21   26 o   30.880   0.9013   31.200   1.3260   30.560   1.2210 0.6401000 1.803000 
1 1 1   29   21   27 o   12.500   2.1670   11.240   3.3480   13.760   2.7540 -2.520000 4.335000 
1 1 1   29   21   28 o   23.610   1.2540   25.020   1.7710   22.200   1.7770 2.811000 2.508000 
1 1 1   29   21   29 o   28.420   1.0590   28.720   1.5820   28.120   1.4080 0.6079000 2.118000 
1 1 1   29   21   30 o   47.680   0.6431   47.650   0.9199   47.720   0.8988 -0.6809000E-01 1.286000 
1 1 1   29   21   31 o   33.650   0.9049   33.310   1.1860   33.990   1.3670 -0.6801000 1.810000 
1 1 1   29   21   32 o   11.450   2.1620   13.650   2.7760   9.2530   3.3160 4.392000 4.324000 
1 1 1   29   21   33 o   54.640   0.6137   54.790   0.8556   54.490   0.8801 0.3021000 1.227000 
1 1 1   29   21   34 f   32.240   0.8828   33.540   1.1720   30.940   1.3210 2.592000 1.766000 
1 1 1   29   21   35 o   45.380   0.6631   45.110   0.9323   45.640   0.9431 -0.5312000 1.326000 
1 1 1   29   21   36 o   21.450   1.2940   20.360   1.8720   22.540   1.7870 -2.175000 2.589000 
1 1 1   29   21   37 o   17.590   1.6400   15.320   2.6030   19.850   1.9970 -4.531000 3.280000 
1 1 1   29   21   38 o   26.600   1.0030   27.460   1.3540   25.750   1.4810 1.705000 2.007000 
1 1 1   29   21   39 o   7.1250   2.0650   7.5500   3.0470   6.6990   2.7860 0.8509000 4.129000 
1 1 1   29   21   40 o   28.600   0.9010   28.080   1.3560   29.120   1.1860 -1.037000 1.802000 
1 1 1   29   21   41 o   27.820   0.9094   27.190   1.3850   28.450   1.1790 -1.261000 1.819000 
1 1 1   29   21   42 o   46.860   0.5888   46.350   0.8797   47.370   0.7828 -1.020000 1.178000 
1 1 1   29   21   43 o   11.870   2.0210   15.020   2.5270   8.7230   3.1550 6.296000 4.042000 
1 1 1   29   21   44 o   17.260   1.5120   14.650   2.4230   19.860   1.8090 -5.204000 3.023000 
1 1 1   29   21   45 o   22.890   1.1360   22.950   1.6320   22.820   1.5800 0.1299000 2.272000 
1 1 1   29   21   46 o   10.750   2.1270   9.0380   3.2160   12.470   2.7830 -3.433000 4.253000 
1 1 1   29   21   47 o   6.4490   1.9770   5.2310   2.4860   7.6680   3.0750 -2.436000 3.954000 
1 1 1   29   21   48 f   26.610   1.0510   26.830   1.4960   26.400   1.4770 0.4339000 2.102000 
1 1 1   29   21   49 o   25.170   1.0940   24.110   1.6200   26.220   1.4710 -2.114000 2.189000 
1 1 1   29   21   50 o   7.6090   2.1490   8.1880   3.1280   7.0310   2.9480 1.156000 4.298000 
1 1 1   29   21   51 o   8.2290   2.1700   8.9140   3.1220   7.5430   3.0150 1.371000 4.340000 
1 1 1   29   22    0 o   17.940   2.2700   17.940   2.2700   17.940   2.2700 0.000000 0.000000 
1 1 1   29   22    1 o   53.680   0.5866   53.360   0.8184   54.010   0.8406 -0.6440000 1.173000 
1 1 1   29   22    2 o   9.8010   2.1640   11.770   3.0150   7.8300   3.1050 3.942000 4.328000 
1 1 1   29   22    3 o   52.070   0.6085   51.490   0.8563   52.650   0.8648 -1.163000 1.217000 
1 1 1   29   22    4 o   20.720   1.3340   20.280   1.9550   21.160   1.8160 -0.8841000 2.668000 
1 1 1   29   22    5 o   54.490   0.5700   54.820   0.8044   54.160   0.8079 0.6605000 1.140000 
1 1 1   29   22    6 o   66.080   0.5495   64.690   0.7788   67.460   0.7753 -2.774000 1.099000 
1 1 1   29   22    7 o   56.820   0.5577   56.390   0.7902   57.250   0.7871 -0.8524000 1.115000 
1 1 1   29   22    8 f   53.910   0.5713   53.750   0.8113   54.080   0.8045 -0.3314000 1.143000 
1 1 1   29   22    9 o   51.740   0.6033   51.180   0.8487   52.290   0.8577 -1.109000 1.207000 
1 1 1   29   22   10 o   11.640   1.9030   7.2390   3.0350   16.050   2.2980 -8.810000 3.807000 
1 1 1   29   22   11 o   20.410   1.2610   20.830   1.8140   19.990   1.7510 0.8375000 2.521000 
1 1 1   29   22   12 o   80.220   0.5275   79.280   0.7479   81.160   0.7440 -1.880000 1.055000 
1 1 1   29   22   13 o   19.670   1.3450   21.320   1.7110   18.010   2.0750 3.308000 2.689000 
1 1 1   29   22   14 o   40.090   0.8004   41.430   1.0970   38.760   1.1660 2.674000 1.601000 
1 1 1   29   22   15 o   6.5200   1.9950   6.2220   2.7540   6.8180   2.8860 -0.5966000 3.989000 
1 1 1   29   22   16 o   14.710   1.6980   13.920   2.5600   15.500   2.2320 -1.584000 3.396000 
1 1 1   29   22   17 o   41.260   0.6823   41.260   0.9671   41.250   0.9627 0.3632000E-02 1.365000 
1 1 1   29   22   18 o   21.640   1.2760   22.060   1.9450   21.220   1.6520 0.8366000 2.552000 
1 1 1   29   22   19 o   61.450   0.5562   61.830   0.7768   61.080   0.7961 0.7513000 1.112000 
1 1 1   29   22   20 o   19.560   1.7170   24.600   1.7970   14.530   2.9270 10.08000 3.434000 
1 1 1   29   22   21 o   51.900   0.6189   51.790   0.8665   52.010   0.8839 -0.2241000 1.238000 
1 1 1   29   22   22 o   75.820   0.5357   76.950   0.7737   74.700   0.7410 2.252000 1.071000 
1 1 1   29   22   23 o   40.430   0.7202   39.940   1.0560   40.910   0.9798 -0.9702000 1.440000 
1 1 1   29   22   24 o   77.990   0.5503   78.460   0.7824   77.520   0.7740 0.9426000 1.101000 
1 1 1   29   22   25 o   37.260   0.8258   36.710   1.2840   37.800   1.0390 -1.083000 1.652000 
1 1 1   29   22   26 f   22.500   1.2710   24.680   1.7600   20.330   1.8330 4.354000 2.541000 
1 1 1   29   22   27 o   11.770   2.0600   15.310   2.4510   8.2210   3.3120 7.089000 4.120000 
1 1 1   29   22   28 o   8.6080   2.2640   9.6210   3.2480   7.5950   3.1540 2.026000 4.528000 
1 1 1   29   22   29 o   8.3960   2.2310   6.8160   2.9880   9.9760   3.3120 -3.160000 4.461000 
1 1 1   29   22   30 o   34.820   1.0260   34.840   1.1880   34.810   1.6740 0.2464000E-01 2.053000 
1 1 1   29   22   31 o   27.540   1.0650   28.990   1.3670   26.090   1.6330 2.896000 2.130000 
1 1 1   29   22   32 o   22.390   1.2940   24.080   1.5860   20.700   2.0450 3.382000 2.588000 
1 1 1   29   22   33 o   36.910   0.8070   37.010   1.1370   36.810   1.1450 0.2014000 1.614000 
1 1 1   29   22   34 f   9.7790   2.1310   6.8540   2.9600   12.700   3.0670 -5.850000 4.262000 
1 1 1   29   22   35 o   29.920   0.9474   31.250   1.2350   28.580   1.4370 2.668000 1.895000 
1 1 1   29   22   36 o   10.510   2.3860   11.410   3.4560   9.6030   3.2910 1.809000 4.772000 
1 1 1   29   22   37 o   16.230   1.6110   17.070   2.1920   15.400   2.3610 1.675000 3.222000 
1 1 1   29   22   38 o   9.3420   1.9690   6.4400   2.8500   12.240   2.7180 -5.805000 3.938000 
1 1 1   29   22   39 o   17.360   1.4360   18.280   2.0680   16.450   1.9930 1.831000 2.872000 
1 1 1   29   22   40 o   11.330   2.1510   9.3490   3.3490   13.310   2.7010 -3.962000 4.302000 
1 1 1   29   22   41 o   24.400   1.0660   23.770   1.5470   25.020   1.4670 -1.247000 2.132000 
1 1 1   29   22   42 o   8.2430   2.0230   5.7710   2.6490   10.710   3.0590 -4.943000 4.047000 
1 1 1   29   22   43 o   11.720   2.4500   12.520   3.7830   10.930   3.1150 1.585000 4.900000 
1 1 1   29   22   44 o   16.070   1.5760   17.180   2.0730   14.960   2.3730 2.215000 3.151000 
1 1 1   29   22   45 o   11.340   2.0680   8.9720   3.2000   13.720   2.6210 -4.745000 4.136000 
1 1 1   29   22   46 o   12.080   2.1580   12.800   2.9940   11.360   3.1080 1.445000 4.316000 
1 1 1   29   22   47 o   13.650   1.9300   19.030   1.9690   8.2680   3.3200 10.76000 3.860000 
1 1 1   29   22   48 o   16.860   1.6250   15.940   2.4170   17.790   2.1740 -1.853000 3.251000 
1 1 1   29   22   49 o   18.920   1.3810   17.860   2.0010   19.980   1.9040 -2.116000 2.762000 
1 1 1   29   22   50 o   6.1680   1.9210   4.9820   2.3930   7.3530   3.0050 -2.371000 3.842000 
1 1 1   29   22   51 o   7.5430   2.2270   6.3230   2.9050   8.7630   3.3750 -2.441000 4.453000 
1 1 1   29   23    0 o   20.090   1.8590   20.090   1.8590   20.090   1.8590 0.000000 0.000000 
1 1 1   29   23    1 o   65.710   0.5580   65.950   0.7847   65.460   0.7936 0.4910000 1.116000 
1 1 1   29   23    2 o   27.100   1.0420   26.450   1.5000   27.750   1.4480 -1.296000 2.085000 
1 1 1   29   23    3 o   65.880   0.5669   66.080   0.8145   65.670   0.7886 0.4040000 1.134000 
1 1 1   29   23    4 o   37.530   0.7563   37.950   1.0650   37.100   1.0740 0.8518000 1.513000 
1 1 1   29   23    5 o   72.380   0.5552   71.940   0.7760   72.820   0.7941 -0.8761000 1.110000 
1 1 1   29   23    6 o   11.740   2.1910   11.140   3.2290   12.330   2.9630 -1.190000 4.382000 
1 1 1   29   23    7 o   26.770   1.0340   26.060   1.4990   27.480   1.4230 -1.418000 2.067000 
1 1 1   29   23    8 o   47.560   0.6546   47.180   0.9427   47.930   0.9084 -0.7505000 1.309000 
1 1 1   29   23    9 o   37.540   0.7469   37.860   1.0730   37.220   1.0390 0.6473000 1.494000 
1 1 1   29   23   10 o   38.500   0.7315   39.020   0.9824   37.990   1.0840 1.029000 1.463000 
1 1 1   29   23   11 o   47.400   0.6349   46.830   0.8958   47.980   0.8998 -1.148000 1.270000 
1 1 1   29   23   12 o   83.070   0.7152   83.190   0.8959   82.960   1.1150 0.2334000 1.430000 
1 1 1   29   23   13 o   26.060   1.2890   23.370   2.0920   28.740   1.5060 -5.364000 2.577000 
1 1 1   29   23   14 o   9.1990   2.2220   10.910   3.2450   7.4860   3.0360 3.426000 4.444000 
1 1 1   29   23   15 o   46.620   0.6460   47.380   0.9104   45.870   0.9166 1.515000 1.292000 
1 1 1   29   23   16 o   25.850   1.1020   26.400   1.3960   25.290   1.7060 1.104000 2.204000 
1 1 1   29   23   17 o   29.280   0.9347   29.940   1.3470   28.620   1.2970 1.320000 1.869000 
1 1 1   29   23   18 o   37.710   0.7828   35.590   1.2220   39.830   0.9781 -4.243000 1.566000 
1 1 1   29   23   19 o   7.3400   2.1160   8.7040   3.2470   5.9750   2.7140 2.729000 4.232000 
1 1 1   29   23   20 o   16.620   1.6680   17.810   2.0660   15.430   2.6190 2.378000 3.336000 
1 1 1   29   23   21 o   38.580   0.7464   38.060   1.0990   39.110   1.0100 -1.051000 1.493000 
1 1 1   29   23   22 o   76.480   0.5837   75.380   0.8900   77.580   0.7555 -2.202000 1.167000 
1 1 1   29   23   23 o   54.970   0.6408   54.560   0.9723   55.390   0.8348 -0.8349000 1.282000 
1 1 1   29   23   24 o   23.680   1.1650   25.110   1.5630   22.250   1.7290 2.861000 2.331000 
1 1 1   29   23   25 o   62.920   0.5600   63.100   0.7788   62.730   0.8050 0.3698000 1.120000 
1 1 1   29   23   26 o   63.530   0.5578   64.930   0.7741   62.130   0.8034 2.799000 1.116000 
1 1 1   29   23   27 o   44.760   0.6786   44.230   0.9774   45.290   0.9417 -1.054000 1.357000 
1 1 1   29   23   28 o   16.270   1.7040   16.510   2.2980   16.030   2.5160 0.4812000 3.407000 
1 1 1   29   23   29 o   61.700   0.6340   62.780   0.8109   60.620   0.9748 2.157000 1.268000 
1 1 1   29   23   30 o   10.990   2.3150   11.430   3.2420   10.540   3.3060 0.8871000 4.630000 
1 1 1   29   23   31 o   9.4860   2.3410   9.4760   3.2370   9.4960   3.3810 -0.1999000E-01 4.681000 
1 1 1   29   23   32 o   5.9260   1.9130   6.9160   2.9680   4.9360   2.4150 1.980000 3.827000 
1 1 1   29   23   33 o   13.550   1.9360   16.930   2.3550   10.170   3.0720 6.756000 3.871000 
1 1 1   29   23   34 o   30.630   0.8903   29.510   1.3630   31.750   1.1460 -2.238000 1.781000 
1 1 1   29   23   35 o   26.790   1.2000   26.210   1.7240   27.380   1.6690 -1.172000 2.400000 
1 1 1   29   23   36 o   18.230   1.4450   17.310   2.2340   19.160   1.8330 -1.858000 2.890000 
1 1 1   29   23   37 o   21.770   1.2130   22.420   1.6420   21.120   1.7860 1.297000 2.426000 
1 1 1   29   23   38 o   20.490   1.2370   20.110   1.7660   20.870   1.7320 -0.7563000 2.474000 
1 1 1   29   23   39 o   22.850   1.1140   23.240   1.5490   22.460   1.6020 0.7771000 2.228000 
1 1 1   29   23   40 o   7.9930   2.0280   10.590   3.1660   5.3930   2.5360 5.200000 4.056000 
1 1 1   29   23   41 f   13.550   1.8990   10.710   3.0790   16.380   2.2230 -5.676000 3.798000 
1 1 1   29   23   42 f   14.770   1.8360   17.140   2.4120   12.390   2.7690 4.748000 3.672000 
1 1 1   29   23   43 o   8.0040   2.1730   8.7210   3.1380   7.2870   3.0070 1.434000 4.346000 
1 1 1   29   23   44 o   18.870   1.4360   17.400   2.2570   20.340   1.7750 -2.943000 2.871000 
1 1 1   29   23   45 o   9.6660   2.2460   6.8620   2.9620   12.470   3.3780 -5.607000 4.492000 
1 1 1   29   23   46 o   13.320   2.1240   18.240   2.7450   8.3990   3.2410 9.842000 4.247000 
1 1 1   29   23   47 o   6.2320   1.9670   5.3490   2.5400   7.1160   3.0040 -1.767000 3.934000 
1 1 1   29   23   48 o   17.420   1.5390   18.360   2.1240   16.480   2.2260 1.879000 3.077000 
1 1 1   29   23   49 o   18.390   1.3890   19.830   1.8420   16.940   2.0790 2.894000 2.778000 
1 1 1   29   23   50 o   13.950   1.8180   14.130   2.5620   13.770   2.5790 0.3566000 3.635000 
1 1 1   29   24    0 o   27.690   1.4550   27.690   1.4550   27.690   1.4550 0.000000 0.000000 
1 1 1   29   24    1 o   39.430   0.7567   40.490   1.0850   38.380   1.0550 2.113000 1.513000 
1 1 1   29   24    2 o   8.2050   2.2320   9.2460   3.2570   7.1640   3.0520 2.082000 4.464000 
1 1 1   29   24    3 o   29.110   0.9565   29.330   1.3060   28.890   1.3980 0.4447000 1.913000 
1 1 1   29   24    4 o   30.390   0.9260   31.240   1.2740   29.540   1.3440 1.695000 1.852000 
1 1 1   29   24    5 o   62.680   0.5594   62.790   0.7933   62.570   0.7888 0.2222000 1.119000 
1 1 1   29   24    6 o   5.5300   1.8440   5.0710   2.4540   5.9890   2.7530 -0.9172000 3.688000 
1 1 1   29   24    7 o   60.560   0.5646   60.190   0.8171   60.920   0.7794 -0.7293000 1.129000 
1 1 1   29   24    8 o   14.190   1.9760   9.8240   3.2750   18.560   2.2120 -8.739000 3.952000 
1 1 1   29   24    9 o   68.450   0.9312   68.450   0.9312  ?   ?       ?      ? 
1 1 1   29   24   10 o   21.730   1.4110   24.360   1.7000   19.090   2.2520 5.265000 2.821000 
1 1 1   29   24   11 o   40.530   0.7203   40.480   1.0110   40.580   1.0260 -0.1053000 1.441000 
1 1 1   29   24   12 o   40.850   0.6971   39.900   0.9956   41.800   0.9759 -1.898000 1.394000 
1 1 1   29   24   13 o   8.8630   2.2120   7.0920   2.9870   10.630   3.2630 -3.543000 4.424000 
1 1 1   29   24   14 o   50.740   0.5944   50.970   0.8473   50.510   0.8337 0.4550000 1.189000 
1 1 1   29   24   15 f   58.880   0.5443   59.090   0.7806   58.680   0.7588 0.4075000 1.089000 
1 1 1   29   24   16 o   69.080   0.5364   68.070   0.7615   70.080   0.7557 -2.011000 1.073000 
1 1 1   29   24   17 o   38.230   0.6988   37.350   0.9899   39.120   0.9866 -1.772000 1.398000 
1 1 1   29   24   18 o   25.390   1.2030   23.170   2.0270   27.610   1.2970 -4.444000 2.407000 
1 1 1   29   24   19 o   37.450   0.7944   36.540   1.2190   38.360   1.0190 -1.818000 1.589000 
1 1 1   29   24   20 o   14.400   1.8490   12.060   2.9440   16.740   2.2360 -4.684000 3.697000 
1 1 1   29   24   21 o   46.630   0.6332   46.690   0.8826   46.580   0.9080 0.1097000 1.266000 
1 1 1   29   24   22 o   64.370   0.5665   64.150   0.7853   64.580   0.8166 -0.4309000 1.133000 
1 1 1   29   24   23 o   84.660   0.5468   84.500   0.7744   84.820   0.7720 -0.3136000 1.094000 
1 1 1   29   24   24 o   30.250   0.9551   29.980   1.3390   30.530   1.3620 -0.5539000 1.910000 
1 1 1   29   24   25 o   21.980   1.2950   20.990   1.9210   22.980   1.7360 -1.996000 2.589000 
1 1 1   29   24   26 o   21.490   1.2850   22.260   1.6950   20.710   1.9330 1.550000 2.570000 
1 1 1   29   24   27 o   43.220   0.6763   42.640   0.9433   43.800   0.9693 -1.165000 1.353000 
1 1 1   29   24   28 f   51.760   0.6865   50.830   0.8852   52.690   1.0490 -1.856000 1.373000 
1 1 1   29   24   29 o   15.420   1.7690   17.180   2.3650   13.650   2.6300 3.531000 3.537000 
1 1 1   29   24   30 o   37.580   0.7664   35.790   1.1880   39.360   0.9680 -3.566000 1.533000 
1 1 1   29   24   31 o   17.800   1.5510   18.130   2.3010   17.460   2.0820 0.6628000 3.103000 
1 1 1   29   24   32 o   40.640   0.6979   41.540   1.0110   39.730   0.9620 1.806000 1.396000 
1 1 1   29   24   33 f   20.160   1.3860   20.580   1.8900   19.740   2.0280 0.8451000 2.772000 
1 1 1   29   24   34 o   39.460   0.9086   37.950   1.0590   40.970   1.4770 -3.014000 1.817000 
1 1 1   29   24   35 o   10.780   2.2510   10.330   3.1720   11.230   3.1940 -0.9065000 4.502000 
1 1 1   29   24   36 o   25.640   1.0420   26.150   1.4070   25.120   1.5360 1.025000 2.083000 
1 1 1   29   24   37 o   25.950   1.0460   25.090   1.5200   26.810   1.4370 -1.721000 2.092000 
1 1 1   29   24   38 o   27.000   0.9552   26.940   1.3260   27.070   1.3750 -0.1268000 1.910000 
1 1 1   29   24   39 o   7.1380   2.1340   6.0040   2.7220   8.2730   3.2870 -2.269000 4.268000 
1 1 1   29   24   40 o   14.370   1.8510   15.060   2.5170   13.680   2.7140 1.379000 3.701000 
1 1 1   29   24   41 o   17.400   1.6290   21.390   1.7750   13.410   2.7310 7.984000 3.258000 
1 1 1   29   24   42 o   9.5430   2.1660   8.2450   3.1120   10.840   3.0150 -2.596000 4.333000 
1 1 1   29   24   43 o   20.820   1.2000   21.150   1.7300   20.500   1.6650 0.6550000 2.401000 
1 1 1   29   24   44 o   9.1170   2.3380   8.8540   3.2900   9.3800   3.3240 -0.5263000 4.677000 
1 1 1   29   24   45 o   13.290   2.4610   11.320   3.6990   15.270   3.2460 -3.952000 4.922000 
1 1 1   29   24   46 o   27.880   0.9891   26.960   1.4490   28.800   1.3470 -1.840000 1.978000 
1 1 1   29   24   47 o   7.7070   2.1920   7.4940   3.0840   7.9200   3.1170 -0.4261000 4.384000 
1 1 1   29   24   48 o   7.5420   2.0620   9.3710   3.1770   5.7140   2.6300 3.658000 4.124000 
1 1 1   29   24   49 o   10.530   2.1440   11.050   2.9620   10.010   3.1000 1.047000 4.287000 
1 1 1   29   25    0 o   26.960   1.5630   26.960   1.5630   26.960   1.5630 0.000000 0.000000 
1 1 1   29   25    1 o   8.3160   2.2690   7.6950   3.1200   8.9370   3.2970 -1.241000 4.539000 
1 1 1   29   25    2 f   34.900   1.0580   36.900   1.1530   32.910   1.7740 3.987000 2.116000 
1 1 1   29   25    3 o   25.020   1.1160   24.970   1.5590   25.080   1.5980 -0.1164000 2.233000 
1 1 1   29   25    4 o   23.520   1.5250   21.650   2.0290   25.380   2.2780 -3.730000 3.051000 
1 1 1   29   25    5 o   76.450   0.7802   74.810   1.1040   78.100   1.1030 -3.291000 1.560000 
1 1 1   29   25    6 o   26.880   1.0510   27.610   1.4280   26.150   1.5410 1.451000 2.101000 
1 1 1   29   25    7 o   51.180   0.6100   50.940   0.8598   51.420   0.8654 -0.4781000 1.220000 
1 1 1   29   25    8 o   49.950   0.6460   48.500   0.9344   51.400   0.8923 -2.900000 1.292000 
1 1 1   29   25    9 o   35.960   0.7834   35.940   1.1150   35.990   1.1010 -0.5479000E-01 1.567000 
1 1 1   29   25   10 o   7.5270   2.1790   7.9500   3.1390   7.1040   3.0230 0.8468000 4.358000 
1 1 1   29   25   11 o   26.680   1.0350   27.000   1.4730   26.350   1.4560 0.6476000 2.071000 
1 1 1   29   25   12 o   33.910   0.8001   34.300   1.1090   33.520   1.1530 0.7833000 1.600000 
1 1 1   29   25   13 o   50.030   0.6712   49.990   1.0290   50.070   0.8622 -0.7904000E-01 1.342000 
1 1 1   29   25   14 o   10.160   2.4560   10.980   3.6420   9.3330   3.2970 1.649000 4.912000 
1 1 1   29   25   15 o   17.880   1.6280   19.510   2.2540   16.240   2.3510 3.267000 3.257000 
1 1 1   29   25   16 o   49.230   0.6809   49.180   1.0390   49.290   0.8802 -0.1115000 1.362000 
1 1 1   29   25   17 o   10.260   2.1070   7.4500   3.0130   13.070   2.9470 -5.623000 4.215000 
1 1 1   29   25   18 o   8.9500   2.2430   9.4590   3.1930   8.4410   3.1500 1.017000 4.485000 
1 1 1   29   25   19 o   23.320   1.1440   25.110   1.4230   21.530   1.7920 3.582000 2.288000 
1 1 1   29   25   20 o   48.150   0.6327   47.710   0.9053   48.590   0.8842 -0.8819000 1.265000 
1 1 1   29   25   21 o   54.100   0.6060   54.340   0.8355   53.870   0.8780 0.4676000 1.212000 
1 1 1   29   25   22 f   23.920   1.1460   24.510   1.6120   23.340   1.6290 1.169000 2.292000 
1 1 1   29   25   23 o   16.270   1.7240   15.850   2.4170   16.690   2.4590 -0.8308000 3.448000 
1 1 1   29   25   24 o   68.580   0.5310   67.960   0.7867   69.190   0.7134 -1.237000 1.062000 
1 1 1   29   25   25 f   43.740   0.6449   44.120   0.9524   43.350   0.8699 0.7684000 1.290000 
1 1 1   29   25   26 o   38.350   0.8056   38.420   1.2620   38.270   1.0010 0.1529000 1.611000 
1 1 1   29   25   27 o   27.260   1.0810   26.990   1.5320   27.530   1.5260 -0.5370000 2.162000 
1 1 1   29   25   28 o   8.8190   2.2960  10.0000   3.3190   7.6350   3.1730 2.368000 4.592000 
1 1 1   29   25   29 o   32.850   0.8929   31.830   1.3180   33.870   1.2050 -2.039000 1.786000 
1 1 1   29   25   30 o   52.040   0.6258   51.690   0.8972   52.400   0.8725 -0.7067000 1.252000 
1 1 1   29   25   31 o   29.440   0.9664   29.970   1.3270   28.920   1.4050 1.051000 1.933000 
1 1 1   29   25   32 o   31.130   0.9182   31.420   1.2950   30.850   1.3020 0.5734000 1.836000 
1 1 1   29   25   33 o   29.710   0.9593   29.700   1.4000   29.720   1.3120 -0.2118000E-01 1.919000 
1 1 1   29   25   34 o   6.9200   2.0710   7.4680   3.0520   6.3720   2.8000 1.095000 4.142000 
1 1 1   29   25   35 o   20.170   1.2970   18.730   1.9310   21.610   1.7330 -2.876000 2.594000 
1 1 1   29   25   36 o   14.960   1.7590   14.530   2.5630   15.390   2.4080 -0.8626000 3.517000 
1 1 1   29   25   37 o   10.250   2.0500   13.450   2.7920   7.0570   3.0020 6.395000 4.100000 
1 1 1   29   25   38 o   10.240   2.2970   11.230   3.1130   9.2450   3.3790 1.982000 4.595000 
1 1 1   29   25   39 o   14.930   1.8440   12.370   3.0020   17.490   2.1410 -5.116000 3.687000 
1 1 1   29   25   40 o   15.010   2.0430   18.720   2.4380   11.310   3.2790 7.415000 4.086000 
1 1 1   29   25   41 o   29.220   0.9776   30.360   1.4530   28.090   1.3080 2.270000 1.955000 
1 1 1   29   25   42 o   26.940   0.9888   28.200   1.3240   25.680   1.4690 2.515000 1.978000 
1 1 1   29   25   43 o   26.610   1.0210   28.000   1.3910   25.230   1.4940 2.765000 2.042000 
1 1 1   29   25   44 o   6.6140   2.1000   5.2350   2.5960   7.9930   3.3020 -2.758000 4.200000 
1 1 1   29   25   45 o   15.230   2.0090   13.280   3.1670   17.170   2.4730 -3.897000 4.018000 
1 1 1   29   25   46 o   23.930   1.1520   22.500   1.7300   25.360   1.5230 -2.856000 2.305000 
1 1 1   29   25   47 o   8.8140   2.2350   9.6980   3.1990   7.9300   3.1240 1.767000 4.471000 
1 1 1   29   25   48 o   9.2450   2.1340   10.620   2.9730   7.8740   3.0620 2.742000 4.268000 
1 1 1   29   25   49 f   12.960   2.0140   11.830   2.9990   14.080   2.6900 -2.254000 4.029000 
1 1 1   29   26    0 o   16.890   2.4310   16.890   2.4310   16.890   2.4310 0.000000 0.000000 
1 1 1   29   26    1 o   79.280   0.5547   79.960   0.7777   78.590   0.7912 1.373000 1.109000 
1 1 1   29   26    2 o   42.280   0.7177   42.270   1.0060   42.290   1.0240 -0.1777000E-01 1.435000 
1 1 1   29   26    3 o   42.680   0.7039   41.970   1.0010   43.400   0.9898 -1.430000 1.408000 
1 1 1   29   26    4 o   38.180   0.7921   37.740   1.1260   38.630   1.1140 -0.8871000 1.584000 
1 1 1   29   26    5 o   88.350   0.5506   88.210   0.7864   88.480   0.7708 -0.2631000 1.101000 
1 1 1   29   26    6 o   45.320   0.6758   44.990   0.9657   45.650   0.9457 -0.6573000 1.352000 
1 1 1   29   26    7 o   40.080   0.7087   39.750   1.0190   40.410   0.9852 -0.6634000 1.417000 
1 1 1   29   26    8 o   39.320   0.8419   38.340   1.2360   40.300   1.1440 -1.959000 1.684000 
1 1 1   29   26    9 o   47.660   0.6267   47.930   0.8778   47.390   0.8945 0.5438000 1.253000 
1 1 1   29   26   10 o   25.600   1.0380   25.090   1.4660   26.110   1.4710 -1.013000 2.077000 
1 1 1   29   26   11 o   12.090   2.1140   10.600   3.1610   13.580   2.8090 -2.988000 4.229000 
1 1 1   29   26   12 o   24.270   1.1340   24.880   1.6450   23.670   1.5630 1.205000 2.269000 
1 1 1   29   26   13 o   77.590   0.5480   79.510   0.7678   75.660   0.7820 3.849000 1.096000 
1 1 1   29   26   14 o   28.390   0.9959   30.080   1.2710   26.690   1.5330 3.394000 1.992000 
1 1 1   29   26   15 o   58.830   0.5576   58.610   0.7814   59.050   0.7956 -0.4428000 1.115000 
1 1 1   29   26   16 o   40.770   0.7129   41.910   0.9589   39.630   1.0550 2.279000 1.426000 
1 1 1   29   26   17 o   24.070   1.0620   24.330   1.4360   23.810   1.5650 0.5223000 2.125000 
1 1 1   29   26   18 o   32.660   0.7800   32.380   1.1980   32.940   0.9985 -0.5690000 1.560000 
1 1 1   29   26   19 o   6.0850   1.9280   6.0490   2.7510   6.1210   2.7020 -0.7202000E-01 3.856000 
1 1 1   29   26   20 o   39.770   0.6806   39.620   1.0220   39.910   0.8990 -0.2883000 1.361000 
1 1 1   29   26   21 o   62.400   0.5222   62.490   0.7648   62.310   0.7111 0.1833000 1.044000 
1 1 1   29   26   22 o   8.1040   2.1820   7.1010   3.0270   9.1080   3.1430 -2.007000 4.363000 
1 1 1   29   26   23 o   46.580   0.6844   46.690   0.9630   46.480   0.9729 0.2070000 1.369000 
1 1 1   29   26   24 o   9.5820   2.3440   10.040   3.3490   9.1280   3.2820 0.9098000 4.689000 
1 1 1   29   26   25 o   48.510   0.6443   48.650   0.9121   48.370   0.9102 0.2794000 1.289000 
1 1 1   29   26   26 o   26.790   1.1150   27.380   1.5290   26.210   1.6230 1.171000 2.230000 
1 1 1   29   26   27 o   44.930   0.7063   44.550   1.0010   45.320   0.9964 -0.7716000 1.413000 
1 1 1   29   26   28 o   42.290   0.7276   42.250   1.0460   42.320   1.0110 -0.7355000E-01 1.455000 
1 1 1   29   26   29 o   60.800   0.5854   60.150   0.8418   61.460   0.8138 -1.303000 1.171000 
1 1 1   29   26   30 o   38.490   0.7782   38.290   1.1240   38.680   1.0770 -0.3945000 1.556000 
1 1 1   29   26   31 o   48.570   0.6518   48.400   0.9136   48.750   0.9298 -0.3494000 1.304000 
1 1 1   29   26   32 o   23.180   1.2170   20.740   1.8650   25.620   1.5650 -4.882000 2.434000 
1 1 1   29   26   33 o   13.830   2.0390   13.280   2.9870   14.390   2.7770 -1.110000 4.078000 
1 1 1   29   26   34 o   9.2270   2.0910   12.250   3.1250   6.2090   2.7800 6.036000 4.182000 
1 1 1   29   26   35 o   23.850   1.1480   24.570   1.6290   23.120   1.6170 1.454000 2.296000 
1 1 1   29   26   36 f   6.1910   1.9740   6.1430   2.7960   6.2400   2.7880 -0.9658000E-01 3.948000 
1 1 1   29   26   37 o   23.060   1.3320   23.200   1.8790   22.930   1.8900 0.2707000 2.665000 
1 1 1   29   26   38 o   29.940   0.9026   30.260   1.2760   29.620   1.2770 0.6376000 1.805000 
1 1 1   29   26   39 o   7.6890   2.1470   6.4850   2.8860   8.8940   3.1800 -2.408000 4.294000 
1 1 1   29   26   40 o   22.520   1.2570   23.790   1.7010   21.250   1.8500 2.542000 2.513000 
1 1 1   29   26   41 o   22.610   1.1920   20.830   1.8220   24.380   1.5360 -3.543000 2.383000 
1 1 1   29   26   42 o   4.9720   1.6960   4.2560   2.1200   5.6880   2.6490 -1.432000 3.393000 
1 1 1   29   26   43 o   25.770   1.2090   28.360   1.7290   23.180   1.6890 5.179000 2.417000 
1 1 1   29   26   44 o   35.910   1.0950   34.990   1.5620   36.840   1.5340 -1.841000 2.190000 
1 1 1   29   26   45 o   11.120   2.3940   10.550   3.4670   11.690   3.3030 -1.138000 4.788000 
1 1 1   29   26   46 o   11.320   2.2710   10.380   3.2540   12.260   3.1680 -1.879000 4.541000 
1 1 1   29   26   47 o   8.8360   2.2090   8.1320   3.1100   9.5410   3.1380 -1.409000 4.418000 
1 1 1   29   26   48 o   14.410   1.8030   14.180   2.6140   14.640   2.4860 -0.4654000 3.607000 
1 1 1   29   27    0 o   30.240   1.3530   30.240   1.3530   30.240   1.3530 0.000000 0.000000 
1 1 1   29   27    1 o   75.580   0.5390   76.900   0.7666   74.260   0.7578 2.637000 1.078000 
1 1 1   29   27    2 o   26.750   1.0120   27.700   1.4150   25.800   1.4460 1.907000 2.023000 
1 1 1   29   27    3 o   95.420   0.5610   94.770   0.7919   96.070   0.7947 -1.302000 1.122000 
1 1 1   29   27    4 o   47.590   0.6525   46.000   0.9258   49.180   0.9199 -3.178000 1.305000 
1 1 1   29   27    5 o   37.030   0.7466   36.780   1.0470   37.270   1.0650 -0.4944000 1.493000 
1 1 1   29   27    6 o   25.660   1.0500   24.490   1.6600   26.830   1.2880 -2.342000 2.101000 
1 1 1   29   27    7 o   22.830   1.1640   21.110   1.7750   24.560   1.5060 -3.453000 2.328000 
1 1 1   29   27    8 o   40.140   0.8458   40.180   1.3760   40.090   0.9835 0.9153000E-01 1.692000 
1 1 1   29   27    9 o   35.870   0.8114   35.170   1.3060   36.570   0.9634 -1.400000 1.623000 
1 1 1   29   27   10 o   46.260   0.7077   47.410   0.9039   45.110   1.0890 2.304000 1.415000 
1 1 1   29   27   11 o   45.140   0.6488   45.290   0.9231   44.990   0.9120 0.3032000 1.298000 
1 1 1   29   27   12 o   10.200   2.3240   10.520   3.3550   9.8890   3.2160 0.6302000 4.648000 
1 1 1   29   27   13 o   25.920   1.0260   26.520   1.4190   25.330   1.4830 1.195000 2.052000 
1 1 1   29   27   14 o   27.510   0.9969   27.720   1.4290   27.300   1.3900 0.4197000 1.994000 
1 1 1   29   27   15 o   24.950   1.0670   25.380   1.5100   24.530   1.5080 0.8483000 2.134000 
1 1 1   29   27   16 o   24.220   1.0640   24.110   1.5120   24.320   1.4980 -0.2060000 2.128000 
1 1 1   29   27   17 o   34.050   0.7820   33.670   1.0930   34.440   1.1190 -0.7630000 1.564000 
1 1 1   29   27   18 o   22.240   1.1700   21.840   1.7340   22.640   1.5720 -0.8043000 2.340000 
1 1 1   29   27   19 o   27.380   0.9720   27.600   1.3540   27.160   1.3950 0.4432000 1.944000 
1 1 1   29   27   20 o   26.770   1.0330   27.500   1.4160   26.040   1.5040 1.453000 2.065000 
1 1 1   29   27   21 f   61.940   0.5641   61.230   0.7830   62.640   0.8124 -1.410000 1.128000 
1 1 1   29   27   22 o   24.240   1.1580   23.620   1.6800   24.860   1.5960 -1.238000 2.317000 
1 1 1   29   27   23 o   32.740   0.9152   33.290   1.2810   32.200   1.3070 1.083000 1.830000 
1 1 1   29   27   24 o   25.460   1.1570   25.490   1.6250   25.420   1.6470 0.6798000E-01 2.314000 
1 1 1   29   27   25 o   26.310   1.4810   32.500   1.8140   20.130   2.3410 12.38000 2.961000 
1 1 1   29   27   26 f   40.340   0.7609   40.830   1.0320   39.850   1.1180 0.9797000 1.522000 
1 1 1   29   27   27 o   29.340   1.0200   28.420   1.4830   30.270   1.4000 -1.845000 2.039000 
1 1 1   29   27   28 f   53.520   0.6293   53.670   0.8973   53.380   0.8827 0.2912000 1.259000 
1 1 1   29   27   29 o   40.540   0.7588   39.790   1.1040   41.290   1.0410 -1.501000 1.518000 
1 1 1   29   27   30 o   51.980   0.6354   52.850   0.8938   51.100   0.9035 1.753000 1.271000 
1 1 1   29   27   31 o   46.920   0.7847   45.630   1.1350   48.220   1.0840 -2.589000 1.569000 
1 1 1   29   27   32 o   16.490   1.7550   16.540   2.4940   16.440   2.4680 0.9875000E-01 3.509000 
1 1 1   29   27   33 o   16.600   1.7510   18.550   2.1830   14.640   2.7380 3.912000 3.502000 
1 1 1   29   27   34 o   37.490   0.7800   38.610   1.0590   36.370   1.1460 2.240000 1.560000 
1 1 1   29   27   35 o   35.440   0.8154   35.170   1.1590   35.710   1.1480 -0.5381000 1.631000 
1 1 1   29   27   36 o   11.760   2.5250   11.460   3.9690   12.060   3.1220 -0.5988000 5.050000 
1 1 1   29   27   37 o   19.320   1.5780   14.400   2.7050   24.240   1.6240 -9.840000 3.155000 
1 1 1   29   27   38 o   19.530   1.4250   20.770   1.8280   18.290   2.1870 2.482000 2.850000 
1 1 1   29   27   39 o   23.080   1.7620   31.150   1.7640   15.010   3.0510 16.14000 3.525000 
1 1 1   29   27   40 o   6.3890   1.9910   7.0950   2.9770   5.6830   2.6450 1.412000 3.982000 
1 1 1   29   27   41 o   16.270   1.6360   16.740   2.2200   15.810   2.4050 0.9294000 3.273000 
1 1 1   29   27   42 o   16.350   1.7190   18.090   2.2040   14.600   2.6400 3.492000 3.439000 
1 1 1   29   27   43 o   15.710   2.1220   14.860   3.1800   16.560   2.8090 -1.695000 4.243000 
1 1 1   29   27   44 o   20.900   1.3100   19.990   1.9470   21.820   1.7540 -1.829000 2.621000 
1 1 1   29   27   45 o   7.2930   2.1780   6.9800   3.0070   7.6070   3.1520 -0.6264000 4.357000 
1 1 1   29   27   46 f   10.900   2.2280   10.360   3.2100   11.450   3.0920 -1.089000 4.457000 
1 1 1   29   27   47 o   13.440   1.9970   12.790   2.8980   14.080   2.7480 -1.287000 3.994000 
1 1 1   29   28    0 o   80.380   0.8926   80.380   0.8926   80.380   0.8926 0.000000 0.000000 
1 1 1   29   28    1 o   76.030   0.7684   76.150   1.1050   75.920   1.0680 0.2364000 1.537000 
1 1 1   29   28    2 o   27.200   1.4900   30.480   1.9940   23.910   2.2150 6.572000 2.980000 
1 1 1   29   28    3 o   82.370   0.6606   80.270   1.0560   84.470   0.7936 -4.193000 1.321000 
1 1 1   29   28    4 o   30.730   0.9778   29.320   1.5050   32.140   1.2490 -2.818000 1.956000 
1 1 1   29   28    5 o   66.080   0.5667   66.390   0.7941   65.780   0.8086 0.6043000 1.133000 
1 1 1   29   28    6 o   28.520   1.2590   31.380   1.6190   25.650   1.9290 5.725000 2.518000 
1 1 1   29   28    7 o   19.720   1.9700   16.110   3.4810   23.330   1.8480 -7.229000 3.941000 
1 1 1   29   28    8 o   32.300   0.8503   32.910   1.1600   31.690   1.2430 1.220000 1.701000 
1 1 1   29   28    9 o   31.650   0.8959   30.480   1.3420   32.810   1.1880 -2.327000 1.792000 
1 1 1   29   28   10 o   42.480   0.6786   41.790   0.9441   43.170   0.9751 -1.380000 1.357000 
1 1 1   29   28   11 o   35.780   0.8061   33.980   1.1410   37.580   1.1390 -3.606000 1.612000 
1 1 1   29   28   12 o   27.780   0.9501   27.520   1.3640   28.030   1.3230 -0.5031000 1.900000 
1 1 1   29   28   13 o   30.050   0.8853   31.570   1.2370   28.530   1.2660 3.034000 1.771000 
1 1 1   29   28   14 o   42.270   0.6901   42.900   0.9688   41.630   0.9830 1.270000 1.380000 
1 1 1   29   28   15 f   26.080   1.0690   26.850   1.4990   25.310   1.5250 1.531000 2.139000 
1 1 1   29   28   16 o   19.080   1.4140   16.990   2.2220   21.160   1.7490 -4.167000 2.828000 
1 1 1   29   28   17 o   29.510   0.8916   29.270   1.2600   29.760   1.2620 -0.4874000 1.783000 
1 1 1   29   28   18 o   48.400   0.6270   48.010   0.8885   48.800   0.8851 -0.7889000 1.254000 
1 1 1   29   28   19 o   67.750   0.5461   68.020   0.7653   67.470   0.7792 0.5480000 1.092000 
1 1 1   29   28   20 o   21.560   1.2500   21.100   1.8170   22.020   1.7170 -0.9196000 2.500000 
1 1 1   29   28   21 o   20.700   1.3580   21.010   1.9210   20.390   1.9200 0.6268000 2.716000 
1 1 1   29   28   22 f   46.540   0.6793   46.060   0.9656   47.020   0.9556 -0.9638000 1.359000 
1 1 1   29   28   23 o   37.710   0.8037   38.390   1.1020   37.040   1.1700 1.354000 1.607000 
1 1 1   29   28   24 o   32.190   0.9286   32.220   1.3400   32.160   1.2860 0.6089000E-01 1.857000 
1 1 1   29   28   25 o   25.590   1.1670   25.640   1.7140   25.540   1.5830 0.9856000E-01 2.334000 
1 1 1   29   28   26 o   34.760   0.9161   36.280   1.1430   33.250   1.4320 3.026000 1.832000 
1 1 1   29   28   27 o   25.590   1.1210   26.010   1.5180   25.170   1.6510 0.8432000 2.243000 
1 1 1   29   28   28 f   46.420   0.6901   46.240   0.9795   46.600   0.9725 -0.3619000 1.380000 
1 1 1   29   28   29 o   8.3830   2.2620   9.8810   3.3840   6.8850   3.0010 2.996000 4.524000 
1 1 1   29   28   30 o   39.250   0.7871   40.870   1.0940   37.630   1.1320 3.240000 1.574000 
1 1 1   29   28   31 o   16.280   1.8190   13.460   3.0060   19.110   2.0500 -5.646000 3.639000 
1 1 1   29   28   32 o   45.760   0.6724   45.200   0.9508   46.330   0.9510 -1.133000 1.345000 
1 1 1   29   28   33 o   35.100   0.8187   34.710   1.1600   35.490   1.1550 -0.7873000 1.637000 
1 1 1   29   28   34 f   19.380   1.4060   19.650   1.9950   19.110   1.9830 0.5444000 2.813000 
1 1 1   29   28   35 o   33.730   0.9510   33.620   1.3480   33.850   1.3420 -0.2337000 1.902000 
1 1 1   29   28   36 o   28.910   0.9844   29.770   1.3780   28.050   1.4060 1.721000 1.969000 
1 1 1   29   28   37 o   12.940   2.1700   12.030   3.2310   13.860   2.8980 -1.825000 4.340000 
1 1 1   29   28   38 o   21.350   1.5260   22.720   2.0150   19.970   2.2920 2.750000 3.052000 
1 1 1   29   28   39 o   11.250   2.2810   11.940   3.2260   10.570   3.2270 1.375000 4.563000 
1 1 1   29   28   40 o   11.100   2.2510   11.440   3.1660   10.760   3.2020 0.6794000 4.503000 
1 1 1   29   28   41 o   14.160   1.8420   16.570   2.2610   11.740   2.9080 4.822000 3.684000 
1 1 1   29   28   42 o   43.560   0.7844   43.210   1.2070   43.920   1.0030 -0.7105000 1.569000 
1 1 1   29   28   43 o   7.3970   2.1450   8.7590   3.2100   6.0350   2.8460 2.724000 4.290000 
1 1 1   29   28   44 o   9.3610   2.2560   10.310   3.1990   8.4060   3.1830 1.908000 4.512000 
1 1 1   29   28   45 o   11.090   2.1100   8.5650   3.2100   13.620   2.7400 -5.052000 4.221000 
1 1 1   29   28   46 f   14.570   1.8440   16.220   2.2080   12.930   2.9540 3.291000 3.688000 
1 1 1   29   28   47 o   7.3630   2.1660   7.8260   3.1500   6.9010   2.9750 0.9243000 4.333000 
1 1 1   29   29    1 o  110.700   0.9819  110.700   0.9819  110.700   0.9819 0.000000 0.000000 
1 1 1   29   29    2 o   44.830   1.1610   44.830   1.1610   44.830   1.1610 0.000000 0.000000 
1 1 1   29   29    3 o   17.820   2.5340   17.820   2.5340   17.820   2.5340 0.000000 0.000000 
1 1 1   29   29    4 o   23.110   2.2140   23.110   2.2140   23.110   2.2140 0.000000 0.000000 
1 1 1   29   29    5 o   85.160   0.7984   85.160   0.7984   85.160   0.7984 0.000000 0.000000 
1 1 1   29   29    6 o   19.470   1.9460   19.470   1.9460   19.470   1.9460 0.000000 0.000000 
1 1 1   29   29    7 o   76.660   0.7836   76.660   0.7836   76.660   0.7836 0.000000 0.000000 
1 1 1   29   29    8 o   5.0050   2.4080   5.0050   2.4080   5.0050   2.4080 0.000000 0.000000 
1 1 1   29   29    9 o   21.110   1.8180   21.110   1.8180   21.110   1.8180 0.000000 0.000000 
1 1 1   29   29   10 o   35.730   1.1160   35.730   1.1160   35.730   1.1160 0.000000 0.000000 
1 1 1   29   29   11 o   5.8330   2.7250   5.8330   2.7250   5.8330   2.7250 0.000000 0.000000 
1 1 1   29   29   12 f   10.660   3.1220   10.660   3.1220   10.660   3.1220 0.000000 0.000000 
1 1 1   29   29   13 f   6.4400   2.8380   6.4400   2.8380   6.4400   2.8380 0.000000 0.000000 
1 1 1   29   29   14 o   7.6350   3.1650   7.6350   3.1650   7.6350   3.1650 0.000000 0.000000 
1 1 1   29   29   15 o   21.030   1.8620   21.030   1.8620   21.030   1.8620 0.000000 0.000000 
1 1 1   29   29   16 o   38.660   1.0400   38.660   1.0400   38.660   1.0400 0.000000 0.000000 
1 1 1   29   29   17 o   6.5720   2.9310   6.5720   2.9310   6.5720   2.9310 0.000000 0.000000 
1 1 1   29   29   18 o   25.330   1.5160   25.330   1.5160   25.330   1.5160 0.000000 0.000000 
1 1 1   29   29   19 o   83.110   0.7749   83.110   0.7749   83.110   0.7749 0.000000 0.000000 
1 1 1   29   29   20 o   7.1160   3.0410   7.1160   3.0410   7.1160   3.0410 0.000000 0.000000 
1 1 1   29   29   21 o   9.5850   3.3020   9.5850   3.3020   9.5850   3.3020 0.000000 0.000000 
1 1 1   29   29   22 o   55.950   0.8869   55.950   0.8869   55.950   0.8869 0.000000 0.000000 
1 1 1   29   29   23 o   40.450   1.0560   40.450   1.0560   40.450   1.0560 0.000000 0.000000 
1 1 1   29   29   24 o   78.850   0.7930   78.850   0.7930   78.850   0.7930 0.000000 0.000000 
1 1 1   29   29   25 o   56.510   0.9071   56.510   0.9071   56.510   0.9071 0.000000 0.000000 
1 1 1   29   29   26 o   44.820   0.9860   44.820   0.9860   44.820   0.9860 0.000000 0.000000 
1 1 1   29   29   27 o   41.430   1.0370   41.430   1.0370   41.430   1.0370 0.000000 0.000000 
1 1 1   29   29   28 o   26.580   1.5310   26.580   1.5310   26.580   1.5310 0.000000 0.000000 
1 1 1   29   29   29 o   33.970   1.2050   33.970   1.2050   33.970   1.2050 0.000000 0.000000 
1 1 1   29   29   30 o   16.230   2.4440   16.230   2.4440   16.230   2.4440 0.000000 0.000000 
1 1 1   29   29   31 o   27.630   1.3810   27.630   1.3810   27.630   1.3810 0.000000 0.000000 
1 1 1   29   29   32 o   67.070   0.7851   67.070   0.7851   67.070   0.7851 0.000000 0.000000 
1 1 1   29   29   33 o   21.670   1.7150   21.670   1.7150   21.670   1.7150 0.000000 0.000000 
1 1 1   29   29   34 o   6.0050   2.7320   6.0050   2.7320   6.0050   2.7320 0.000000 0.000000 
1 1 1   29   29   35 o   6.0990   2.7910   6.0990   2.7910   6.0990   2.7910 0.000000 0.000000 
1 1 1   29   29   36 o   4.5210   2.2440   4.5210   2.2440   4.5210   2.2440 0.000000 0.000000 
1 1 1   29   29   37 o   36.410   1.2990   36.410   1.2990   36.410   1.2990 0.000000 0.000000 
1 1 1   29   29   38 o   8.5410   3.2090   8.5410   3.2090   8.5410   3.2090 0.000000 0.000000 
1 1 1   29   29   39 o   14.060   2.5980   14.060   2.5980   14.060   2.5980 0.000000 0.000000 
1 1 1   29   29   40 o   6.1760   2.7280   6.1760   2.7280   6.1760   2.7280 0.000000 0.000000 
1 1 1   29   29   41 o   8.0150   3.2530   8.0150   3.2530   8.0150   3.2530 0.000000 0.000000 
1 1 1   29   29   42 o   42.210   1.0400   42.210   1.0400   42.210   1.0400 0.000000 0.000000 
1 1 1   29   29   43 o   7.1890   3.0450   7.1890   3.0450   7.1890   3.0450 0.000000 0.000000 
1 1 1   29   29   44 o   11.560   3.1460   11.560   3.1460   11.560   3.1460 0.000000 0.000000 
1 1 1   29   29   45 o   10.350   3.1590   10.350   3.1590   10.350   3.1590 0.000000 0.000000 
1 1 1   29   29   46 o   5.9260   2.7060   5.9260   2.7060   5.9260   2.7060 0.000000 0.000000 
1 1 1   30    0    0 o   27.850   2.0300   27.850   2.0300   27.850   2.0300 0.000000 0.000000 
1 1 1   30    0    1 o   34.570   1.1190   34.570   1.1190   34.570   1.1190 0.000000 0.000000 
1 1 1   30    0    2 o   41.390   0.9686   41.390   0.9686   41.390   0.9686 0.000000 0.000000 
1 1 1   30    0    3 o   40.160   0.9903   40.160   0.9903   40.160   0.9903 0.000000 0.000000 
1 1 1   30    0    4 o   12.160   3.0380   12.160   3.0380   12.160   3.0380 0.000000 0.000000 
1 1 1   30    0    5 o   12.210   2.9040   12.210   2.9040   12.210   2.9040 0.000000 0.000000 
1 1 1   30    0    6 o   46.880   0.8617   46.880   0.8617   46.880   0.8617 0.000000 0.000000 
1 1 1   30    0    7 o   15.820   2.2790   15.820   2.2790   15.820   2.2790 0.000000 0.000000 
1 1 1   30    0    8 o   36.620   1.0110   36.620   1.0110   36.620   1.0110 0.000000 0.000000 
1 1 1   30    0    9 o  103.500   0.7871  103.500   0.7871  103.500   0.7871 0.000000 0.000000 
1 1 1   30    0   10 o   77.590   0.7227   77.590   0.7227   77.590   0.7227 0.000000 0.000000 
1 1 1   30    0   11 f   15.350   2.4170   15.350   2.4170   15.350   2.4170 0.000000 0.000000 
1 1 1   30    0   12 o  146.200   0.9901  146.200   0.9901  146.200   0.9901 0.000000 0.000000 
1 1 1   30    0   13 o   79.710   0.7099   79.710   0.7099   79.710   0.7099 0.000000 0.000000 
1 1 1   30    0   14 o   42.330   0.8815   42.330   0.8815   42.330   0.8815 0.000000 0.000000 
1 1 1   30    0   15 f   64.830   0.7082   64.830   0.7082   64.830   0.7082 0.000000 0.000000 
1 1 1   30    0   16 f   90.350   0.7316   90.350   0.7316   90.350   0.7316 0.000000 0.000000 
1 1 1   30    0   17 o   11.430   2.8190   11.430   2.8190   11.430   2.8190 0.000000 0.000000 
1 1 1   30    0   18 o   32.290   1.0640   32.290   1.0640   32.290   1.0640 0.000000 0.000000 
1 1 1   30    0   19 o   57.290   0.7249   57.290   0.7249   57.290   0.7249 0.000000 0.000000 
1 1 1   30    0   20 o   77.580   0.6889   77.580   0.6889   77.580   0.6889 0.000000 0.000000 
1 1 1   30    0   21 o   7.4830   3.0580   7.4830   3.0580   7.4830   3.0580 0.000000 0.000000 
1 1 1   30    0   22 o   21.020   1.5340   21.020   1.5340   21.020   1.5340 0.000000 0.000000 
1 1 1   30    0   23 o   20.840   1.5320   20.840   1.5320   20.840   1.5320 0.000000 0.000000 
1 1 1   30    0   24 o   49.360   0.7637   49.360   0.7637   49.360   0.7637 0.000000 0.000000 
1 1 1   30    0   25 o   73.200   0.7016   73.200   0.7016   73.200   0.7016 0.000000 0.000000 
1 1 1   30    0   26 o   99.270   0.7603   99.270   0.7603   99.270   0.7603 0.000000 0.000000 
1 1 1   30    0   27 o   6.6180   2.7890   6.6180   2.7890   6.6180   2.7890 0.000000 0.000000 
1 1 1   30    0   28 o   70.490   0.7033   70.490   0.7033   70.490   0.7033 0.000000 0.000000 
1 1 1   30    0   29 f   56.640   0.7484   56.640   0.7484   56.640   0.7484 0.000000 0.000000 
1 1 1   30    0   30 o   7.9470   3.0180   7.9470   3.0180   7.9470   3.0180 0.000000 0.000000 
1 1 1   30    0   31 o   24.420   1.4130   24.420   1.4130   24.420   1.4130 0.000000 0.000000 
1 1 1   30    0   32 o  122.200   0.8757  122.200   0.8757  122.200   0.8757 0.000000 0.000000 
1 1 1   30    0   33 o   35.100   1.0410   35.100   1.0410   35.100   1.0410 0.000000 0.000000 
1 1 1   30    0   34 o   33.940   1.1240   33.940   1.1240   33.940   1.1240 0.000000 0.000000 
1 1 1   30    0   35 o   67.880   0.7429   67.880   0.7429   67.880   0.7429 0.000000 0.000000 
1 1 1   30    0   36 f   31.820   1.1570   31.820   1.1570   31.820   1.1570 0.000000 0.000000 
1 1 1   30    0   37 o   68.460   0.7411   68.460   0.7411   68.460   0.7411 0.000000 0.000000 
1 1 1   30    0   38 o   15.250   2.5420   15.250   2.5420   15.250   2.5420 0.000000 0.000000 
1 1 1   30    0   39 o   65.690   0.7538   65.690   0.7538   65.690   0.7538 0.000000 0.000000 
1 1 1   30    0   40 o   8.9240   3.1240   8.9240   3.1240   8.9240   3.1240 0.000000 0.000000 
1 1 1   30    0   41 o   22.870   1.5030   22.870   1.5030   22.870   1.5030 0.000000 0.000000 
1 1 1   30    0   42 o   18.450   1.8950   18.450   1.8950   18.450   1.8950 0.000000 0.000000 
1 1 1   30    0   43 o   6.3160   2.7530   6.3160   2.7530   6.3160   2.7530 0.000000 0.000000 
1 1 1   30    0   44 o   32.910   1.0710   32.910   1.0710   32.910   1.0710 0.000000 0.000000 
1 1 1   30    0   45 o   6.0740   2.6940   6.0740   2.6940   6.0740   2.6940 0.000000 0.000000 
1 1 1   30    0   46 o   12.950   2.5370   12.950   2.5370   12.950   2.5370 0.000000 0.000000 
1 1 1   30    0   47 o   6.1910   2.6890   6.1910   2.6890   6.1910   2.6890 0.000000 0.000000 
1 1 1   30    0   48 o   38.330   0.9835   38.330   0.9835   38.330   0.9835 0.000000 0.000000 
1 1 1   30    0   49 f   9.2540   2.9170   9.2540   2.9170   9.2540   2.9170 0.000000 0.000000 
1 1 1   30    0   50 o   12.670   2.2030   12.670   2.2030   12.670   2.2030 0.000000 0.000000 
1 1 1   30    0   51 o   10.600   2.7620   10.600   2.7620   10.600   2.7620 0.000000 0.000000 
1 1 1   30    0   52 o   13.270   2.6790   13.270   2.6790   13.270   2.6790 0.000000 0.000000 
1 1 1   30    0   53 o   5.8920   2.5730   5.8920   2.5730   5.8920   2.5730 0.000000 0.000000 
1 1 1   30    0   54 o   13.020   2.1450   13.020   2.1450   13.020   2.1450 0.000000 0.000000 
1 1 1   30    0   55 o   6.4110   2.6560   6.4110   2.6560   6.4110   2.6560 0.000000 0.000000 
1 1 1   30    0   56 o   11.220   2.5030   11.220   2.5030   11.220   2.5030 0.000000 0.000000 
1 1 1   30    1    0 f  159.000   1.0730  159.000   1.0730  159.000   1.0730 0.000000 0.000000 
1 1 1   30    1    1 o  136.300   0.6724  136.200   0.9520  136.500   0.9500 -0.3142000 1.345000 
1 1 1   30    1    2 o   16.500   1.6680   17.840   2.0900   15.150   2.6010 2.689000 3.337000 
1 1 1   30    1    3 o  104.600   0.5698  105.600   0.8097  103.600   0.8019 2.030000 1.140000 
1 1 1   30    1    4 o   78.350   0.5237   78.880   0.7349   77.830   0.7463 1.049000 1.047000 
1 1 1   30    1    5 o   91.050   0.5386   90.380   0.7642   91.720   0.7592 -1.343000 1.077000 
1 1 1   30    1    6 o   56.290   0.5499   55.380   0.7963   57.200   0.7587 -1.824000 1.100000 
1 1 1   30    1    7 o  110.900   0.5810  110.800   0.8208  111.100   0.8226 -0.3474000 1.162000 
1 1 1   30    1    8 o   69.560   0.5141   69.000   0.7281   70.120   0.7260 -1.123000 1.028000 
1 1 1   30    1    9 o   53.020   0.5637   53.500   0.8069   52.550   0.7873 0.9450000 1.127000 
1 1 1   30    1   10 o  110.100   0.5767  110.600   0.8183  109.700   0.8127 0.9474000 1.153000 
1 1 1   30    1   11 o   51.830   0.5628   51.480   0.7989   52.180   0.7930 -0.6961000 1.126000 
1 1 1   30    1   12 o  118.400   0.6014  118.700   0.8526  118.000   0.8485 0.6528000 1.203000 
1 1 1   30    1   13 o   24.200   1.0180   23.870   1.4640   24.530   1.4140 -0.6533000 2.035000 
1 1 1   30    1   14 o   41.490   0.6388   42.160   0.8946   40.810   0.9123 1.350000 1.278000 
1 1 1   30    1   15 o   47.610   0.5688   47.840   0.8119   47.390   0.7967 0.4453000 1.138000 
1 1 1   30    1   16 o   76.930   0.4928   77.210   0.6972   76.640   0.6968 0.5690000 0.9857000 
1 1 1   30    1   17 o   30.790   0.7893   31.810   1.0590   29.770   1.1710 2.035000 1.579000 
1 1 1   30    1   18 o   77.760   0.4942   77.970   0.6982   77.540   0.6995 0.4271000 0.9883000 
1 1 1   30    1   19 o   52.200   0.5201   52.170   0.7358   52.230   0.7352 -0.6525000E-01 1.040000 
1 1 1   30    1   20 o   60.760   0.4989   61.000   0.6934   60.520   0.7175 0.4758000 0.9978000 
1 1 1   30    1   21 o   20.460   1.2240   23.240   1.6010   17.680   1.8530 5.551000 2.449000 
1 1 1   30    1   22 o   95.640   0.5266   94.870   0.7386   96.410   0.7507 -1.545000 1.053000 
1 1 1   30    1   23 o   15.700   1.4870   15.800   2.0690   15.590   2.1350 0.2060000 2.973000 
1 1 1   30    1   24 o   80.700   0.4950   81.670   0.7019   79.730   0.6981 1.934000 0.9900000 
1 1 1   30    1   25 o   88.870   0.5105   90.180   0.7305   87.570   0.7133 2.616000 1.021000 
1 1 1   30    1   26 o   59.830   0.5041   60.260   0.7189   59.400   0.7069 0.8592000 1.008000 
1 1 1   30    1   27 o   20.250   1.1480   20.410   1.6130   20.100   1.6340 0.3154000 2.296000 
1 1 1   30    1   28 o   90.830   0.5201   91.010   0.7376   90.660   0.7334 0.3495000 1.040000 
1 1 1   30    1   29 o   64.220   0.4979   63.830   0.7055   64.620   0.7027 -0.7932000 0.9958000 
1 1 1   30    1   30 o   6.6260   1.9700   5.7880   2.6210   7.4640   2.9410 -1.676000 3.939000 
1 1 1   30    1   31 o   53.790   0.5502   53.480   0.7692   54.090   0.7869 -0.6035000 1.100000 
1 1 1   30    1   32 o   93.410   0.5365   93.120   0.7607   93.710   0.7567 -0.5886000 1.073000 
1 1 1   30    1   33 o   57.500   0.5427   57.920   0.7692   57.070   0.7657 0.8562000 1.085000 
1 1 1   30    1   34 o   44.340   0.6210   44.470   0.8733   44.210   0.8832 0.2584000 1.242000 
1 1 1   30    1   35 o   20.920   1.2350   21.500   1.7050   20.330   1.7870 1.173000 2.470000 
1 1 1   30    1   36 o   47.390   0.6097   47.320   0.8666   47.470   0.8578 -0.1474000 1.219000 
1 1 1   30    1   37 o   68.580   0.5197   68.950   0.7415   68.210   0.7284 0.7357000 1.039000 
1 1 1   30    1   38 o   75.460   0.5263   76.020   0.7416   74.890   0.7470 1.128000 1.053000 
1 1 1   30    1   39 o   62.050   0.5420   62.010   0.7601   62.090   0.7728 -0.7726000E-01 1.084000 
1 1 1   30    1   40 o   23.080   1.1010   23.270   1.5690   22.890   1.5460 0.3835000 2.203000 
1 1 1   30    1   41 o   22.310   1.1120   21.710   1.6080   22.910   1.5350 -1.195000 2.223000 
1 1 1   30    1   42 o   8.2020   2.0400   5.9800   2.6930   10.420   3.0640 -4.445000 4.080000 
1 1 1   30    1   43 o   15.340   1.6030   16.180   2.1180   14.500   2.4050 1.674000 3.205000 
1 1 1   30    1   44 o   28.310   0.8393   28.510   1.1750   28.100   1.1990 0.4026000 1.679000 
1 1 1   30    1   45 o   7.2590   2.0470   7.9430   2.9900   6.5740   2.7970 1.369000 4.095000 
1 1 1   30    1   46 o   19.370   1.2260   20.360   1.6390   18.380   1.8250 1.980000 2.453000 
1 1 1   30    1   47 o   6.2730   1.8930   5.8350   2.6190   6.7110   2.7340 -0.8764000 3.786000 
1 1 1   30    1   48 o   18.010   1.2750   18.180   1.8830   17.850   1.7190 0.3274000 2.550000 
1 1 1   30    1   49 o   13.020   1.7440   13.650   2.4710   12.380   2.4600 1.273000 3.487000 
1 1 1   30    1   50 o   6.6090   1.8860   7.0260   2.6960   6.1920   2.6370 0.8347000 3.771000 
1 1 1   30    1   51 o   9.9360   1.9810   12.000   2.5610   7.8730   3.0230 4.125000 3.962000 
1 1 1   30    1   52 o   17.030   1.3550   16.030   1.9230   18.040   1.9090 -2.013000 2.710000 
1 1 1   30    1   53 o   6.3740   1.9000   6.4540   2.7010   6.2950   2.6730 0.1589000 3.801000 
1 1 1   30    1   54 o   12.630   1.5700   12.220   2.3120   13.050   2.1250 -0.8379000 3.140000 
1 1 1   30    1   55 o   7.4850   1.7270   4.6390   2.2010   10.330   2.6630 -5.692000 3.454000 
1 1 1   30    1   56 o   9.3960   2.2810   10.900   3.1050   7.8950   3.3420 3.001000 4.562000 
1 1 1   30    2    0 o   41.060   0.9768   41.060   0.9768   41.060   0.9768 0.000000 0.000000 
1 1 1   30    2    1 o  103.800   0.5724  103.200   0.8054  104.300   0.8134 -1.078000 1.145000 
1 1 1   30    2    2 o  113.300   0.5965  113.700   0.8448  113.000   0.8423 0.6860000 1.193000 
1 1 1   30    2    3 o   78.040   0.5314   78.450   0.7568   77.640   0.7461 0.8160000 1.063000 
1 1 1   30    2    4 o  127.700   0.6394  127.900   0.9047  127.500   0.9038 0.3570000 1.279000 
1 1 1   30    2    5 o   22.410   1.2020   19.880   1.8520   24.930   1.5340 -5.047000 2.405000 
1 1 1   30    2    6 o   76.750   0.5184   76.360   0.7249   77.140   0.7412 -0.7868000 1.037000 
1 1 1   30    2    7 o  155.700   0.7400  154.900   1.0410  156.400   1.0520 -1.541000 1.480000 
1 1 1   30    2    8 o   59.810   0.5375   59.760   0.7582   59.860   0.7622 -0.9762000E-01 1.075000 
1 1 1   30    2    9 f   92.170   0.5336   91.830   0.7517   92.500   0.7574 -0.6620000 1.067000 
1 1 1   30    2   10 o   91.770   0.5325   91.840   0.7531   91.710   0.7531 0.1267000 1.065000 
1 1 1   30    2   11 o   81.160   0.5138   81.220   0.7333   81.100   0.7198 0.1216000 1.028000 
1 1 1   30    2   12 o   79.300   0.5052   79.220   0.7173   79.370   0.7114 -0.1498000 1.010000 
1 1 1   30    2   13 o   39.360   0.6579   39.870   0.9014   38.840   0.9585 1.034000 1.316000 
1 1 1   30    2   14 o   32.260   0.7674   31.320   1.0950   33.210   1.0750 -1.887000 1.535000 
1 1 1   30    2   15 o   91.210   0.5219   91.200   0.7373   91.210   0.7388 -0.2182000E-02 1.044000 
1 1 1   30    2   16 o   47.560   0.5729   47.510   0.8120   47.600   0.8085 -0.9100000E-01 1.146000 
1 1 1   30    2   17 o   71.930   0.4946   71.830   0.6942   72.040   0.7046 -0.2123000 0.9891000 
1 1 1   30    2   18 o   47.100   0.5622   47.680   0.7837   46.530   0.8061 1.152000 1.124000 
1 1 1   30    2   19 o   7.9590   2.0810   8.4770   2.9850   7.4400   2.9010 1.037000 4.162000 
1 1 1   30    2   20 o   34.540   0.7045   33.180   1.0140   35.900   0.9781 -2.727000 1.409000 
1 1 1   30    2   21 o   64.640   0.6152   61.990   0.6941   67.280   1.0160 -5.289000 1.230000 
1 1 1   30    2   22 o   56.840   0.5101   57.100   0.7275   56.590   0.7152 0.5078000 1.020000 
1 1 1   30    2   23 o   52.150   0.5302   52.570   0.7522   51.730   0.7475 0.8361000 1.060000 
1 1 1   30    2   24 o   64.450   0.4909   64.720   0.6863   64.170   0.7020 0.5431000 0.9818000 
1 1 1   30    2   25 o   35.450   0.6724   35.520   0.9456   35.380   0.9563 0.1461000 1.345000 
1 1 1   30    2   26 o   79.180   0.4978   80.060   0.7003   78.300   0.7076 1.757000 0.9955000 
1 1 1   30    2   27 o   37.880   0.6444   36.990   0.9039   38.770   0.9187 -1.786000 1.289000 
1 1 1   30    2   28 o   43.460   0.5951   43.790   0.8342   43.130   0.8489 0.6611000 1.190000 
1 1 1   30    2   29 o   28.610   0.8160   28.780   1.1500   28.430   1.1580 0.3454000 1.632000 
1 1 1   30    2   30 o   18.830   1.3630   17.920   2.1030   19.730   1.7340 -1.808000 2.726000 
1 1 1   30    2   31 o   45.710   0.6389   45.330   0.9695   46.080   0.8323 -0.7517000 1.278000 
1 1 1   30    2   32 o   40.550   0.6533   40.310   0.9325   40.800   0.9152 -0.4890000 1.307000 
1 1 1   30    2   33 o   55.500   0.5400   55.730   0.7562   55.270   0.7712 0.4617000 1.080000 
1 1 1   30    2   34 o   8.6870   2.1410   7.5140   2.9810   9.8610   3.0730 -2.346000 4.282000 
1 1 1   30    2   35 o   60.810   0.5430   60.470   0.7787   61.140   0.7570 -0.6735000 1.086000 
1 1 1   30    2   36 o   27.120   0.9347   27.110   1.3200   27.140   1.3240 -0.3469000E-01 1.869000 
1 1 1   30    2   37 o   65.410   0.5333   64.520   0.7551   66.300   0.7534 -1.776000 1.067000 
1 1 1   30    2   38 o   60.710   0.5430   60.300   0.7725   61.120   0.7632 -0.8120000 1.086000 
1 1 1   30    2   39 o   83.320   0.5343   83.230   0.7540   83.420   0.7572 -0.1920000 1.069000 
1 1 1   30    2   40 o   22.050   1.1680   21.950   1.6610   22.160   1.6430 -0.2154000 2.336000 
1 1 1   30    2   41 o   20.020   1.2410   19.750   1.7470   20.300   1.7620 -0.5536000 2.482000 
1 1 1   30    2   42 o   17.980   1.4150   16.830   2.1250   19.130   1.8680 -2.298000 2.829000 
1 1 1   30    2   43 o   17.750   1.4850   17.320   2.1950   18.180   2.0010 -0.8624000 2.970000 
1 1 1   30    2   44 o   8.3130   2.1300   8.7620   3.0170   7.8640   3.0090 0.8985000 4.261000 
1 1 1   30    2   45 o   18.960   1.1850   19.110   1.7640   18.820   1.5810 0.2863000 2.369000 
1 1 1   30    2   46 o   19.330   1.1580   19.440   1.6880   19.220   1.5870 0.2244000 2.317000 
1 1 1   30    2   47 o   5.2320   1.7070   6.0780   2.6740   4.3850   2.1220 1.693000 3.414000 
1 1 1   30    2   48 o   14.700   1.7710   17.970   1.8990   11.440   2.9890 6.533000 3.541000 
1 1 1   30    2   49 o   20.270   1.1680   23.160   1.4730   17.370   1.8130 5.797000 2.336000 
1 1 1   30    2   50 o   6.6870   1.9150   7.5400   2.8510   5.8340   2.5570 1.705000 3.830000 
1 1 1   30    2   51 o   9.2110   2.1290   9.5660   2.9530   8.8550   3.0680 0.7107000 4.258000 
1 1 1   30    2   52 o   7.2870   1.9650   8.7030   2.9020   5.8700   2.6500 2.834000 3.929000 
1 1 1   30    2   53 o   5.6800   1.7840   6.7290   2.7920   4.6300   2.2220 2.099000 3.569000 
1 1 1   30    2   54 o   12.120   1.6180   14.850   1.7150   9.3900   2.7450 5.460000 3.237000 
1 1 1   30    2   55 o   10.500   1.8390   8.5830   2.8230   12.420   2.3580 -3.841000 3.678000 
1 1 1   30    2   56 o   10.080   2.8090   12.520   4.3600   7.6490   3.5430 4.867000 5.618000 
1 1 1   30    3    0 o  172.000   1.1450  172.000   1.1450  172.000   1.1450 0.000000 0.000000 
1 1 1   30    3    1 o  161.200   0.7665  160.900   1.0820  161.400   1.0860 -0.4771000 1.533000 
1 1 1   30    3    2 o   85.480   0.5365   85.420   0.7634   85.540   0.7539 -0.1237000 1.073000 
1 1 1   30    3    3 o  117.200   0.6072  116.300   0.8508  118.200   0.8666 -1.917000 1.214000 
1 1 1   30    3    4 o   99.470   0.5635   99.540   0.8011   99.410   0.7926 0.1340000 1.127000 
1 1 1   30    3    5 o   77.210   0.5310   76.500   0.7569   77.930   0.7450 -1.429000 1.062000 
1 1 1   30    3    6 o   74.020   0.5257   73.750   0.7367   74.280   0.7501 -0.5278000 1.051000 
1 1 1   30    3    7 o  155.600   0.7401  155.200   1.0450  156.000   1.0480 -0.7807000 1.480000 
1 1 1   30    3    8 o   77.530   0.5189   77.610   0.7422   77.440   0.7255 0.1669000 1.038000 
1 1 1   30    3    9 o   21.370   1.1990   22.000   1.6830   20.750   1.7090 1.248000 2.399000 
1 1 1   30    3   10 o   64.290   0.5267   64.050   0.7424   64.530   0.7472 -0.4779000 1.053000 
1 1 1   30    3   11 o   54.210   0.5523   54.480   0.7679   53.950   0.7940 0.5266000 1.105000 
1 1 1   30    3   12 o   21.110   1.1370   21.360   1.5870   20.860   1.6290 0.5040000 2.274000 
1 1 1   30    3   13 o   60.140   0.5164   60.030   0.7423   60.250   0.7181 -0.2192000 1.033000 
1 1 1   30    3   14 o   40.240   0.6612   40.100   0.9473   40.380   0.9226 -0.2855000 1.322000 
1 1 1   30    3   15 o   47.710   0.5758   47.340   0.8118   48.080   0.8169 -0.7406000 1.152000 
1 1 1   30    3   16 f   17.000   1.4040   16.760   1.9900   17.230   1.9820 -0.4716000 2.809000 
1 1 1   30    3   17 o   19.130   1.2340   20.030   1.7140   18.240   1.7750 1.786000 2.467000 
1 1 1   30    3   18 f   52.580   0.5228   51.750   0.7412   53.420   0.7376 -1.675000 1.046000 
1 1 1   30    3   19 o   52.990   0.5302   53.800   0.7416   52.190   0.7578 1.608000 1.060000 
1 1 1   30    3   20 o   38.960   0.7231   39.690   0.9921   38.220   1.0520 1.476000 1.446000 
1 1 1   30    3   21 o   89.760   0.5577   88.990   0.8416   90.520   0.7319 -1.528000 1.115000 
1 1 1   30    3   22 o   71.460   0.4956   70.920   0.7015   71.990   0.7002 -1.071000 0.9911000 
1 1 1   30    3   23 o   90.080   0.5130   90.390   0.7290   89.770   0.7220 0.6260000 1.026000 
1 1 1   30    3   24 o   94.270   0.5240   94.530   0.7395   94.010   0.7425 0.5242000 1.048000 
1 1 1   30    3   25 o   29.190   0.8028   30.100   1.1110   28.280   1.1590 1.826000 1.606000 
1 1 1   30    3   26 o   52.860   0.5278   52.430   0.7462   53.280   0.7467 -0.8464000 1.056000 
1 1 1   30    3   27 o   24.060   1.0650   23.600   1.5060   24.530   1.5080 -0.9312000 2.131000 
1 1 1   30    3   28 o   37.100   0.6606   37.410   0.9155   36.800   0.9527 0.6081000 1.321000 
1 1 1   30    3   29 o   43.710   0.5982   43.610   0.8472   43.810   0.8447 -0.2029000 1.196000 
1 1 1   30    3   30 f   51.160   0.6248   51.890   0.8690   50.430   0.8979 1.458000 1.250000 
1 1 1   30    3   31 o   38.680   0.6797   39.290   0.9382   38.070   0.9838 1.226000 1.359000 
1 1 1   30    3   32 o   15.920   1.5220   16.130   2.1250   15.700   2.1790 0.4305000 3.044000 
1 1 1   30    3   33 o   59.210   0.5275   59.740   0.7446   58.690   0.7475 1.054000 1.055000 
1 1 1   30    3   34 o   21.520   1.1470   21.050   1.6460   21.990   1.5970 -0.9346000 2.293000 
1 1 1   30    3   35 o   48.050   0.5960   47.810   0.8368   48.280   0.8489 -0.4748000 1.192000 
1 1 1   30    3   36 o   30.870   0.8374   31.210   1.1640   30.530   1.2050 0.6794000 1.675000 
1 1 1   30    3   37 o   49.670   0.5925   49.550   0.8281   49.780   0.8476 -0.2332000 1.185000 
1 1 1   30    3   38 o   13.390   1.8940   17.840   2.0850   8.9480   3.1630 8.889000 3.788000 
1 1 1   30    3   39 f   59.840   0.5511   59.660   0.7814   60.010   0.7774 -0.3436000 1.102000 
1 1 1   30    3   40 o   13.030   1.9830   14.000   2.5930   12.070   3.0000 1.928000 3.965000 
1 1 1   30    3   41 o   18.470   1.3430   17.600   1.9550   19.350   1.8420 -1.750000 2.686000 
1 1 1   30    3   42 o   22.360   1.2250   23.280   1.5110   21.450   1.9280 1.829000 2.450000 
1 1 1   30    3   43 o   45.080   0.6549   45.890   0.9689   44.280   0.8814 1.607000 1.310000 
1 1 1   30    3   44 o   29.200   0.8051   28.140   1.2130   30.260   1.0590 -2.126000 1.610000 
1 1 1   30    3   45 o   22.030   1.0460   21.090   1.6280   22.980   1.3130 -1.887000 2.091000 
1 1 1   30    3   46 o   23.420   1.0110   22.380   1.4890   24.460   1.3700 -2.082000 2.023000 
1 1 1   30    3   47 o   7.0580   2.0160   6.2480   2.7200   7.8680   2.9750 -1.620000 4.031000 
1 1 1   30    3   48 o   17.390   1.2700   17.390   1.7150   17.380   1.8750 0.8242000E-02 2.541000 
1 1 1   30    3   49 f   14.590   1.6310   16.670   2.0450   12.510   2.5420 4.156000 3.262000 
1 1 1   30    3   50 o   11.870   1.8040   13.900   2.2450   9.8430   2.8240 4.060000 3.608000 
1 1 1   30    3   51 o   10.670   2.0810   10.690   2.8260   10.640   3.0540 0.5012000E-01 4.161000 
1 1 1   30    3   52 o   12.680   1.8920   13.150   2.4790   12.210   2.8580 0.9322000 3.784000 
1 1 1   30    3   53 o   5.4640   1.7380   4.7010   2.2460   6.2270   2.6540 -1.526000 3.476000 
1 1 1   30    3   54 o   8.6640   2.0310   8.7080   2.9580   8.6190   2.7830 0.8904000E-01 4.061000 
1 1 1   30    3   55 o   23.940   0.9169   23.100   1.3880   24.790   1.1990 -1.685000 1.834000 
1 1 1   30    4    0 o  177.000   1.1720  177.000   1.1720  177.000   1.1720 0.000000 0.000000 
1 1 1   30    4    1 o   66.530   0.5381   66.830   0.7591   66.230   0.7627 0.6046000 1.076000 
1 1 1   30    4    2 o   68.710   0.5325   68.840   0.7530   68.580   0.7530 0.2564000 1.065000 
1 1 1   30    4    3 o   52.660   0.5881   52.800   0.8086   52.520   0.8542 0.2821000 1.176000 
1 1 1   30    4    4 o   57.510   0.5594   57.850   0.7984   57.160   0.7837 0.6875000 1.119000 
1 1 1   30    4    5 o   67.140   0.5239   67.520   0.7410   66.770   0.7409 0.7496000 1.048000 
1 1 1   30    4    6 o   71.940   0.5145   72.280   0.7284   71.610   0.7267 0.6768000 1.029000 
1 1 1   30    4    7 o  102.300   0.5974  101.300   0.9019  103.300   0.7837 -1.979000 1.195000 
1 1 1   30    4    8 o   42.380   0.6459   41.080   0.9422   43.670   0.8838 -2.589000 1.292000 
1 1 1   30    4    9 f   74.250   0.5089   74.470   0.7165   74.020   0.7228 0.4415000 1.018000 
1 1 1   30    4   10 o   51.900   0.5682   51.690   0.7930   52.120   0.8139 -0.4290000 1.136000 
1 1 1   30    4   11 o   70.100   0.5158   70.340   0.7283   69.850   0.7305 0.4881000 1.032000 
1 1 1   30    4   12 o   40.070   0.6587   39.650   0.9240   40.490   0.9390 -0.8455000 1.317000 
1 1 1   30    4   13 o   39.430   0.6494   38.900   0.8971   39.950   0.9392 -1.049000 1.299000 
1 1 1   30    4   14 o   60.660   0.5228   61.480   0.7267   59.850   0.7517 1.632000 1.046000 
1 1 1   30    4   15 o   73.540   0.5012   72.500   0.7077   74.580   0.7098 -2.084000 1.002000 
1 1 1   30    4   16 o   83.730   0.5047   83.500   0.7147   83.960   0.7129 -0.4567000 1.009000 
1 1 1   30    4   17 o   29.590   0.8189   29.760   1.1660   29.430   1.1500 0.3279000 1.638000 
1 1 1   30    4   18 o   51.180   0.5149   50.760   0.7178   51.600   0.7385 -0.8490000 1.030000 
1 1 1   30    4   19 o   65.880   0.4994   65.270   0.7093   66.480   0.7033 -1.204000 0.9989000 
1 1 1   30    4   20 o   63.250   0.6733   62.270   0.9487   64.240   0.9557 -1.970000 1.347000 
1 1 1   30    4   21 o  125.300   0.7158  125.300   1.0110  125.300   1.0130 -0.6416000E-01 1.432000 
1 1 1   30    4   22 o   69.600   0.4966   69.560   0.7003   69.640   0.7042 -0.7989000E-01 0.9931000 
1 1 1   30    4   23 o   89.960   0.5159   88.820   0.7257   91.100   0.7335 -2.282000 1.032000 
1 1 1   30    4   24 o   49.700   0.5389   49.880   0.7612   49.520   0.7631 0.3636000 1.078000 
1 1 1   30    4   25 o   69.480   0.4909   69.570   0.6996   69.400   0.6890 0.1651000 0.9819000 
1 1 1   30    4   26 o   66.220   0.4935   66.810   0.6976   65.640   0.6983 1.171000 0.9870000 
1 1 1   30    4   27 o  107.300   0.5621  107.700   0.7961  107.000   0.7938 0.7512000 1.124000 
1 1 1   30    4   28 f   20.910   1.1160   19.600   1.6950   22.210   1.4530 -2.609000 2.232000 
1 1 1   30    4   29 o   44.530   0.5933   45.620   0.8405   43.450   0.8375 2.177000 1.187000 
1 1 1   30    4   30 o   88.400   0.5209   88.570   0.7360   88.240   0.7375 0.3344000 1.042000 
1 1 1   30    4   31 o   74.170   0.5115   74.530   0.7147   73.800   0.7319 0.7243000 1.023000 
1 1 1   30    4   32 o   49.090   0.5700   48.600   0.8052   49.570   0.8071 -0.9715000 1.140000 
1 1 1   30    4   33 o   35.750   0.7251   35.920   1.0050   35.590   1.0460 0.3207000 1.450000 
1 1 1   30    4   34 o   34.080   0.7488   34.470   1.0470   33.680   1.0710 0.7942000 1.498000 
1 1 1   30    4   35 o   71.740   0.5250   72.270   0.7402   71.210   0.7447 1.062000 1.050000 
1 1 1   30    4   36 o   44.070   0.6404   43.430   0.9052   44.710   0.9061 -1.279000 1.281000 
1 1 1   30    4   37 o   32.070   0.8031   31.900   1.1550   32.250   1.1160 -0.3434000 1.606000 
1 1 1   30    4   38 f   26.110   0.9956   26.730   1.3650   25.490   1.4500 1.241000 1.991000 
1 1 1   30    4   39 o   46.770   0.6213   47.310   0.8702   46.230   0.8870 1.074000 1.243000 
1 1 1   30    4   40 o   5.8890   1.8940   6.0430   2.7140   5.7360   2.6430 0.3077000 3.789000 
1 1 1   30    4   41 o   29.890   0.8187   29.770   1.1930   30.010   1.1210 -0.2367000 1.637000 
1 1 1   30    4   42 o   23.080   1.2300   23.580   1.6800   22.580   1.7960 1.004000 2.459000 
1 1 1   30    4   43 o   35.110   0.8433   35.790   1.1150   34.430   1.2660 1.353000 1.687000 
1 1 1   30    4   44 f   25.750   0.9234   25.690   1.2990   25.810   1.3120 -0.1230000 1.847000 
1 1 1   30    4   45 o   34.280   0.7354   34.260   1.0360   34.300   1.0440 -0.4303000E-01 1.471000 
1 1 1   30    4   46 o   18.160   2.0560   18.160   2.0560  ?   ?       ?      ? 
1 1 1   30    4   47 o   13.320   1.7340   12.250   2.5990   14.390   2.2940 -2.133000 3.467000 
1 1 1   30    4   48 o   45.400   0.6044   45.930   0.8749   44.870   0.8341 1.056000 1.209000 
1 1 1   30    4   50 o   9.6580   2.0430   10.290   2.8580   9.0240   2.9190 1.268000 4.085000 
1 1 1   30    4   51 o   19.730   1.2410   20.350   1.5490   19.120   1.9400 1.227000 2.483000 
1 1 1   30    4   52 o   18.470   1.9070   20.690   2.8700   16.260   2.5130 4.429000 3.815000 
1 1 1   30    4   53 o   5.7930   1.8570   5.5080   2.6190   6.0780   2.6340 -0.5700000 3.714000 
1 1 1   30    4   54 o   10.750   2.0490   12.100   3.0420   9.4010   2.7470 2.699000 4.099000 
1 1 1   30    4   55 f   24.920   0.8706   24.900   1.2670   24.940   1.1950 -0.4531000E-01 1.741000 
1 1 1   30    5    0 o  197.400   1.2930  197.400   1.2930  197.400   1.2930 0.000000 0.000000 
1 1 1   30    5    1 o   60.010   0.5462   60.430   0.7875   59.580   0.7571 0.8508000 1.092000 
1 1 1   30    5    2 o   49.080   0.6234   47.860   0.8820   50.300   0.8812 -2.440000 1.247000 
1 1 1   30    5    3 o   92.240   0.5434   92.650   0.7713   91.830   0.7656 0.8205000 1.087000 
1 1 1   30    5    4 o   79.040   0.5346   79.450   0.7578   78.640   0.7542 0.8152000 1.069000 
1 1 1   30    5    5 o  130.300   0.6471  130.300   0.9163  130.300   0.9139 -0.4483000E-01 1.294000 
1 1 1   30    5    6 o  144.300   0.6973  144.600   0.9889  144.100   0.9833 0.5178000 1.395000 
1 1 1   30    5    7 o   42.930   0.6442   44.070   0.9190   41.780   0.9030 2.293000 1.288000 
1 1 1   30    5    8 f   31.070   0.8416   30.150   1.2510   31.990   1.1260 -1.844000 1.683000 
1 1 1   30    5    9 f   59.320   0.5304   60.050   0.7459   58.580   0.7543 1.466000 1.061000 
1 1 1   30    5   10 o   28.920   0.8638   28.700   1.2310   29.150   1.2120 -0.4452000 1.728000 
1 1 1   30    5   11 o   18.320   1.3820   19.210   1.8130   17.440   2.0850 1.771000 2.764000 
1 1 1   30    5   12 o   16.320   1.5580   18.360   1.8820   14.280   2.4840 4.076000 3.117000 
1 1 1   30    5   13 o   29.150   0.8296   29.630   1.1160   28.680   1.2280 0.9476000 1.659000 
1 1 1   30    5   14 o   67.670   0.4959   67.000   0.6918   68.340   0.7105 -1.338000 0.9917000 
1 1 1   30    5   15 o  115.500   0.5896  115.600   0.8345  115.500   0.8331 0.1123000 1.179000 
1 1 1   30    5   16 o   53.070   0.5324   52.770   0.7448   53.380   0.7609 -0.6083000 1.065000 
1 1 1   30    5   17 f   15.800   1.5110   16.800   2.0120   14.790   2.2550 2.010000 3.022000 
1 1 1   30    5   18 o   68.250   0.4894   68.220   0.6833   68.280   0.7009 -0.6059000E-01 0.9789000 
1 1 1   30    5   19 o   18.050   1.2890   18.190   1.7980   17.910   1.8470 0.2755000 2.578000 
1 1 1   30    5   20 o   79.940   0.4996   79.420   0.7047   80.460   0.7085 -1.041000 0.9993000 
1 1 1   30    5   21 o   85.910   0.5046   85.100   0.7140   86.720   0.7132 -1.619000 1.009000 
1 1 1   30    5   22 f   64.150   0.5000   62.930   0.7057   65.370   0.7084 -2.443000 1.000000 
1 1 1   30    5   23 o  102.100   0.5445  101.900   0.7690  102.200   0.7710 -0.2863000 1.089000 
1 1 1   30    5   24 o   29.200   0.8041   28.230   1.1600   30.180   1.1140 -1.947000 1.608000 
1 1 1   30    5   25 o   67.850   0.4912   67.560   0.6945   68.150   0.6947 -0.5885000 0.9823000 
1 1 1   30    5   26 o   27.490   0.8657   27.770   1.2320   27.210   1.2160 0.5596000 1.731000 
1 1 1   30    5   27 o  115.200   0.5900  115.600   0.8360  114.800   0.8328 0.8310000 1.180000 
1 1 1   30    5   28 o   5.8110   1.8360   6.6920   2.8240   4.9290   2.3460 1.763000 3.671000 
1 1 1   30    5   29 o   32.230   0.8114   32.880   1.0600   31.570   1.2290 1.315000 1.623000 
1 1 1   30    5   30 o   56.690   0.5306   56.780   0.7446   56.590   0.7561 0.1953000 1.061000 
1 1 1   30    5   31 o   80.500   0.5181   80.320   0.7274   80.690   0.7381 -0.3678000 1.036000 
1 1 1   30    5   32 f   43.120   0.6282   42.920   0.8829   43.320   0.8939 -0.3992000 1.256000 
1 1 1   30    5   33 o   16.380   1.5220   16.340   2.1690   16.420   2.1360 -0.7924000E-01 3.044000 
1 1 1   30    5   34 f   58.450   0.5417   57.920   0.7607   58.980   0.7713 -1.052000 1.083000 
1 1 1   30    5   35 o   42.850   0.6524   42.800   0.9323   42.900   0.9129 -0.1051000 1.305000 
1 1 1   30    5   36 o   22.160   1.1620   22.550   1.6080   21.770   1.6760 0.7806000 2.323000 
1 1 1   30    5   37 o   14.940   1.7420   13.840   2.6420   16.040   2.2720 -2.202000 3.484000 
1 1 1   30    5   38 o   31.660   0.8891   33.180   1.0990   30.130   1.3980 3.054000 1.778000 
1 1 1   30    5   39 o   38.990   0.6658   38.260   0.9830   39.720   0.8984 -1.461000 1.332000 
1 1 1   30    5   40 o   13.340   1.8280   13.770   2.5980   12.900   2.5740 0.8687000 3.657000 
1 1 1   30    5   41 o   55.040   0.5592   55.610   0.7735   54.470   0.8077 1.144000 1.118000 
1 1 1   30    5   42 o   15.990   1.6980   13.890   2.5670   18.100   2.2220 -4.212000 3.395000 
1 1 1   30    5   43 o   36.270   0.7780   36.390   0.9964   36.150   1.1950 0.2382000 1.556000 
1 1 1   30    5   44 f   15.500   1.6030   14.740   2.3230   16.270   2.2110 -1.525000 3.207000 
1 1 1   30    5   45 o   15.320   1.5680   15.810   2.1270   14.830   2.3030 0.9778000 3.135000 
1 1 1   30    5   46 o   26.620   1.1120   25.460   1.3500   27.770   1.7670 -2.319000 2.224000 
1 1 1   30    5   47 o   12.360   1.8570   12.190   2.5900   12.540   2.6610 -0.3463000 3.713000 
1 1 1   30    5   48 o   44.880   0.5759   44.750   0.8062   45.000   0.8225 -0.2432000 1.152000 
1 1 1   30    5   49 o   16.070   1.3830   15.280   1.9780   16.870   1.9330 -1.593000 2.766000 
1 1 1   30    5   50 o   17.150   1.5100   17.900   2.3210   16.390   1.9340 1.513000 3.021000 
1 1 1   30    5   51 o   11.330   2.1130   8.4040   3.2870   14.250   2.6570 -5.849000 4.227000 
1 1 1   30    5   52 o   12.840   2.1050   13.560   3.0710   12.120   2.8800 1.440000 4.210000 
1 1 1   30    5   53 o   7.0980   2.0870   7.2560   3.1100   6.9410   2.7830 0.3145000 4.173000 
1 1 1   30    5   54 o   6.3850   1.9120   6.1760   2.7160   6.5930   2.6930 -0.4173000 3.825000 
1 1 1   30    5   55 o   10.620   2.0220   10.590   2.9890   10.640   2.7240 -0.4754000E-01 4.044000 
1 1 1   30    6    0 o   93.140   0.7792   93.140   0.7792   93.140   0.7792 0.000000 0.000000 
1 1 1   30    6    1 o   62.380   0.5447   62.520   0.7755   62.230   0.7650 0.2837000 1.089000 
1 1 1   30    6    2 o   69.700   0.5364   70.120   0.7577   69.270   0.7594 0.8511000 1.073000 
1 1 1   30    6    3 o   97.750   0.5545   97.580   0.7800   97.910   0.7883 -0.3282000 1.109000 
1 1 1   30    6    4 o   91.020   0.5476   92.060   0.7782   89.990   0.7706 2.070000 1.095000 
1 1 1   30    6    5 o  152.700   0.7316  152.000   1.0310  153.400   1.0380 -1.396000 1.463000 
1 1 1   30    6    6 o  121.700   0.6165  121.600   0.8744  121.800   0.8694 -0.2533000 1.233000 
1 1 1   30    6    7 o   77.420   0.5210   77.830   0.7425   77.000   0.7310 0.8258000 1.042000 
1 1 1   30    6    8 o   51.410   0.5832   51.010   0.8403   51.810   0.8090 -0.8046000 1.166000 
1 1 1   30    6    9 o   23.190   1.0980   22.500   1.6310   23.880   1.4720 -1.379000 2.197000 
1 1 1   30    6   10 o   23.460   1.0560   24.330   1.4360   22.590   1.5480 1.740000 2.112000 
1 1 1   30    6   11 o   27.290   0.9233   27.390   1.2870   27.180   1.3250 0.2075000 1.847000 
1 1 1   30    6   12 o   58.250   0.5275   58.440   0.7346   58.070   0.7573 0.3779000 1.055000 
1 1 1   30    6   13 o   86.370   0.5135   85.860   0.7158   86.890   0.7365 -1.033000 1.027000 
1 1 1   30    6   14 o   85.230   0.5129   85.480   0.7301   84.980   0.7205 0.5007000 1.026000 
1 1 1   30    6   15 o   87.910   0.5192   87.950   0.7336   87.860   0.7348 0.8981000E-01 1.038000 
1 1 1   30    6   16 o   18.870   1.2380   19.590   1.7170   18.150   1.7840 1.434000 2.476000 
1 1 1   30    6   17 o   54.370   0.5262   54.080   0.7419   54.650   0.7463 -0.5658000 1.052000 
1 1 1   30    6   18 o   58.050   0.5432   57.500   0.7170   58.600   0.8161 -1.098000 1.086000 
1 1 1   30    6   19 o   35.950   0.7100   35.990   1.0390   35.910   0.9681 0.8136000E-01 1.420000 
1 1 1   30    6   20 o   45.810   0.7241   46.300   0.9095   45.320   1.1270 0.9809000 1.448000 
1 1 1   30    6   21 o   99.080   0.5323   97.910   0.7424  100.200   0.7628 -2.335000 1.065000 
1 1 1   30    6   22 o   66.110   0.4920   65.370   0.6979   66.850   0.6936 -1.485000 0.9840000 
1 1 1   30    6   23 o   39.880   0.6167   39.450   0.8801   40.300   0.8641 -0.8551000 1.233000 
1 1 1   30    6   24 o   8.6880   1.9800   6.3310   2.7150   11.050   2.8830 -4.714000 3.960000 
1 1 1   30    6   25 o   10.280   1.9960   12.250   2.5960   8.3160   3.0310 3.931000 3.991000 
1 1 1   30    6   26 o   52.600   0.5342   52.670   0.7517   52.530   0.7591 0.1388000 1.068000 
1 1 1   30    6   27 o   60.560   0.5108   60.540   0.7223   60.590   0.7223 -0.4072000E-01 1.022000 
1 1 1   30    6   28 o   28.590   0.8229   28.690   1.1540   28.490   1.1730 0.2073000 1.646000 
1 1 1   30    6   29 o   47.690   0.5764   49.290   0.7932   46.090   0.8366 3.200000 1.153000 
1 1 1   30    6   30 f   51.980   0.5620   52.660   0.7797   51.300   0.8095 1.359000 1.124000 
1 1 1   30    6   31 o   40.980   0.6471   40.360   0.9038   41.600   0.9264 -1.235000 1.294000 
1 1 1   30    6   32 o   11.910   2.0070   9.1960   3.1240   14.620   2.5200 -5.428000 4.013000 
1 1 1   30    6   33 o   36.670   0.6927   38.020   0.9683   35.320   0.9907 2.699000 1.385000 
1 1 1   30    6   34 o   26.600   0.9452   26.440   1.3210   26.770   1.3520 -0.3354000 1.890000 
1 1 1   30    6   35 o   31.290   0.8662   30.700   1.2490   31.880   1.2000 -1.181000 1.732000 
1 1 1   30    6   36 o   33.290   0.7596   32.970   1.1200   33.620   1.0270 -0.6522000 1.519000 
1 1 1   30    6   37 o   32.430   0.7811   33.280   1.1060   31.590   1.1030 1.684000 1.562000 
1 1 1   30    6   38 o   18.120   1.4650   15.510   2.4570   20.730   1.5950 -5.224000 2.929000 
1 1 1   30    6   39 o   24.630   1.0660   25.280   1.4460   23.970   1.5680 1.309000 2.133000 
1 1 1   30    6   40 o   15.110   1.6980   14.800   2.3900   15.410   2.4110 -0.6105000 3.395000 
1 1 1   30    6   41 o   47.740   0.6030   47.800   0.8400   47.690   0.8653 0.1106000 1.206000 
1 1 1   30    6   42 o   24.260   1.2450   25.720   1.3540   22.800   2.0880 2.927000 2.489000 
1 1 1   30    6   43 o   27.130   0.9221   28.170   1.2060   26.080   1.3960 2.082000 1.844000 
1 1 1   30    6   44 o   23.300   1.0340   25.000   1.3210   21.610   1.5900 3.387000 2.067000 
1 1 1   30    6   45 o   9.3740   2.1440   10.230   3.0570   8.5180   3.0080 1.712000 4.288000 
1 1 1   30    6   46 o   27.540   0.8789   28.110   1.2410   26.970   1.2450 1.138000 1.758000 
1 1 1   30    6   47 o   31.400   0.7371   31.770   1.0070   31.020   1.0760 0.7471000 1.474000 
1 1 1   30    6   48 o   52.250   0.7443   52.040   1.2020   52.450   0.8783 -0.4130000 1.489000 
1 1 1   30    6   49 o   34.030   0.8163   34.860   1.2730   33.200   1.0220 1.658000 1.633000 
1 1 1   30    6   50 o   6.6520   2.0370   7.4990   3.1360   5.8050   2.6010 1.694000 4.074000 
1 1 1   30    6   51 o   25.140   1.3460   27.080   2.0660   23.210   1.7270 3.868000 2.692000 
1 1 1   30    6   52 o   35.210   0.9313   31.950   1.4170   38.480   1.2090 -6.533000 1.863000 
1 1 1   30    6   53 o   20.030   1.1960   19.190   1.8470   20.880   1.5210 -1.688000 2.392000 
1 1 1   30    6   54 o   7.3160   2.0110   8.5940   3.0620   6.0380   2.6090 2.556000 4.023000 
1 1 1   30    6   55 o   8.9120   2.0520   7.8190   2.9960  10.0000   2.8050 -2.186000 4.104000 
1 1 1   30    7    0 o   69.860   0.7513   69.860   0.7513   69.860   0.7513 0.000000 0.000000 
1 1 1   30    7    1 o  160.700   0.7655  160.600   1.0810  160.900   1.0840 -0.2707000 1.531000 
1 1 1   30    7    2 o  102.700   0.5650  103.400   0.8065  102.000   0.7914 1.385000 1.130000 
1 1 1   30    7    3 o  154.400   0.7386  153.300   1.0370  155.400   1.0520 -2.123000 1.477000 
1 1 1   30    7    4 o  100.900   0.5586  101.200   0.7900  100.600   0.7899 0.5440000 1.117000 
1 1 1   30    7    5 o  104.100   0.5704  104.600   0.8096  103.700   0.8036 0.9344000 1.141000 
1 1 1   30    7    6 o  115.000   0.5955  115.500   0.8455  114.500   0.8390 1.007000 1.191000 
1 1 1   30    7    7 o  103.600   0.5608  104.200   0.8013  103.000   0.7848 1.176000 1.122000 
1 1 1   30    7    8 o   76.770   0.5179   76.890   0.7372   76.640   0.7276 0.2530000 1.036000 
1 1 1   30    7    9 o   64.060   0.5256   63.820   0.7432   64.300   0.7435 -0.4822000 1.051000 
1 1 1   30    7   10 o   42.700   0.6581   42.100   0.9469   43.300   0.9141 -1.198000 1.316000 
1 1 1   30    7   11 o   49.790   0.5814   48.860   0.8256   50.730   0.8189 -1.867000 1.163000 
1 1 1   30    7   12 o   55.850   0.5404   54.890   0.7704   56.800   0.7581 -1.911000 1.081000 
1 1 1   30    7   13 f  119.300   0.6055  118.500   0.8525  120.100   0.8600 -1.609000 1.211000 
1 1 1   30    7   14 o   87.120   0.5174   87.300   0.7358   86.940   0.7276 0.3577000 1.035000 
1 1 1   30    7   15 o  100.500   0.5452  100.000   0.7671  101.000   0.7749 -0.9477000 1.090000 
1 1 1   30    7   16 o   19.440   1.1850   20.390   1.5810   18.490   1.7650 1.904000 2.370000 
1 1 1   30    7   17 o   53.780   0.5297   53.730   0.7331   53.830   0.7647 -0.9951000E-01 1.059000 
1 1 1   30    7   18 o   5.7870   1.8590   6.3290   2.7580   5.2460   2.4950 1.083000 3.719000 
1 1 1   30    7   19 o   68.910   0.5544   69.400   0.7665   68.420   0.8011 0.9771000 1.109000 
1 1 1   30    7   20 o   26.200   0.9364   25.790   1.4250   26.600   1.2150 -0.8068000 1.873000 
1 1 1   30    7   21 o  108.800   0.5649  108.600   0.7964  108.900   0.8015 -0.3138000 1.130000 
1 1 1   30    7   22 o   77.870   0.4928   77.210   0.6924   78.520   0.7014 -1.314000 0.9856000 
1 1 1   30    7   23 o   36.090   0.6704   36.270   0.9626   35.920   0.9334 0.3520000 1.341000 
1 1 1   30    7   24 o   35.510   0.6943   37.410   0.9382   33.610   1.0240 3.794000 1.389000 
1 1 1   30    7   25 f   37.810   0.6567   38.590   0.9026   37.020   0.9542 1.577000 1.313000 
1 1 1   30    7   26 f   24.190   1.2760   25.890   1.4360   22.490   2.1080 3.402000 2.551000 
1 1 1   30    7   27 o   73.920   0.4960   73.650   0.7016   74.180   0.7013 -0.5303000 0.9920000 
1 1 1   30    7   28 o   23.300   0.9784   22.860   1.3770   23.740   1.3900 -0.8782000 1.957000 
1 1 1   30    7   29 o   98.120   0.5417   98.430   0.7666   97.820   0.7656 0.6191000 1.083000 
1 1 1   30    7   30 o   58.620   0.6140   60.010   0.8876   57.230   0.8486 2.774000 1.228000 
1 1 1   30    7   31 o   21.750   1.1110   21.420   1.5890   22.090   1.5540 -0.6738000 2.223000 
1 1 1   30    7   32 f   9.0540   1.9000   5.5790   2.5730   12.530   2.7960 -6.950000 3.800000 
1 1 1   30    7   33 o   23.900   1.0560   24.470   1.4890   23.330   1.4990 1.134000 2.113000 
1 1 1   30    7   34 o   22.760   1.0340   22.860   1.5030   22.650   1.4200 0.2115000 2.068000 
1 1 1   30    7   35 o   44.940   0.6043   44.960   0.8796   44.930   0.8289 0.2929000E-01 1.209000 
1 1 1   30    7   36 o   37.360   0.6928   37.010   1.0200   37.710   0.9377 -0.6978000 1.386000 
1 1 1   30    7   37 o   46.770   0.6374   46.180   0.8853   47.360   0.9174 -1.181000 1.275000 
1 1 1   30    7   38 o   9.2330   2.2590   8.4010   3.1570   10.060   3.2320 -1.664000 4.518000 
1 1 1   30    7   39 o   11.240   2.1900   12.700   2.8920   9.7850   3.2900 2.911000 4.380000 
1 1 1   30    7   40 o   29.340   0.9120   30.060   1.2180   28.620   1.3580 1.432000 1.824000 
1 1 1   30    7   41 o   50.150   0.5914   49.490   0.8394   50.800   0.8333 -1.315000 1.183000 
1 1 1   30    7   42 o   21.210   1.6390   16.390   2.4400   26.030   2.1900 -9.639000 3.279000 
1 1 1   30    7   43 f   28.670   0.8725   28.290   1.1810   29.060   1.2850 -0.7716000 1.745000 
1 1 1   30    7   44 f   25.240   0.9527   24.130   1.3160   26.360   1.3780 -2.230000 1.905000 
1 1 1   30    7   45 o   7.2910   2.1740   7.6260   3.2380   6.9550   2.9030 0.6710000 4.349000 
1 1 1   30    7   46 o   20.850   1.3190   20.610   2.1400   21.090   1.5430 -0.4818000 2.638000 
1 1 1   30    7   47 o   17.910   1.5180   17.270   2.4420   18.540   1.8040 -1.266000 3.036000 
1 1 1   30    7   48 o   38.500   0.8203   42.750   1.3120   34.250   0.9854 8.501000 1.641000 
1 1 1   30    7   49 o   11.470   1.9010   8.7770   3.0410   14.170   2.2810 -5.389000 3.802000 
1 1 1   30    7   50 o   12.270   1.9730   11.890   3.0330   12.650   2.5240 -0.7546000 3.946000 
1 1 1   30    7   51 o   12.450   2.1610   12.960   2.8630   11.940   3.2380 1.023000 4.322000 
1 1 1   30    7   52 o   21.940   1.2110   22.790   1.6320   21.100   1.7890 1.686000 2.422000 
1 1 1   30    7   53 o   14.920   1.7030   12.780   2.8120   17.060   1.9210 -4.281000 3.405000 
1 1 1   30    7   54 o   15.160   1.6620   14.920   2.6960   15.390   1.9430 -0.4687000 3.324000 
1 1 1   30    7   55 o   7.5110   2.1190   7.6750   3.1500   7.3470   2.8340 0.3277000 4.238000 
1 1 1   30    8    0 o   71.880   0.7409   71.880   0.7409   71.880   0.7409 0.000000 0.000000 
1 1 1   30    8    1 o  112.000   0.5948  111.600   0.8381  112.400   0.8442 -0.7745000 1.190000 
1 1 1   30    8    2 o  172.100   0.8093  172.400   1.1470  171.800   1.1420 0.5613000 1.619000 
1 1 1   30    8    3 o   19.910   1.3420   19.480   1.9720   20.350   1.8200 -0.8755000 2.684000 
1 1 1   30    8    4 o   53.110   0.5754   53.070   0.8001   53.150   0.8273 -0.8457000E-01 1.151000 
1 1 1   30    8    5 o  177.700   0.8309  176.900   1.1700  178.400   1.1800 -1.416000 1.662000 
1 1 1   30    8    6 o   59.300   0.5481   58.840   0.7671   59.750   0.7832 -0.9083000 1.096000 
1 1 1   30    8    7 o   40.330   0.6590   39.970   0.9246   40.690   0.9393 -0.7186000 1.318000 
1 1 1   30    8    8 o   70.720   0.5082   71.780   0.7150   69.650   0.7224 2.132000 1.016000 
1 1 1   30    8    9 o  116.400   0.5988  116.100   0.8434  116.700   0.8504 -0.5322000 1.198000 
1 1 1   30    8   10 o   50.630   0.5774   50.690   0.8138   50.560   0.8192 0.1295000 1.155000 
1 1 1   30    8   11 o   52.010   0.5663   52.070   0.7977   51.950   0.8040 0.1282000 1.133000 
1 1 1   30    8   12 o   63.350   0.5226   64.470   0.7400   62.220   0.7381 2.243000 1.045000 
1 1 1   30    8   13 o   87.090   0.5217   87.690   0.7452   86.490   0.7302 1.196000 1.043000 
1 1 1   30    8   14 o   94.500   0.5327   94.580   0.7519   94.420   0.7549 0.1577000 1.065000 
1 1 1   30    8   15 o   90.140   0.5221   89.790   0.7380   90.500   0.7387 -0.7147000 1.044000 
1 1 1   30    8   16 o   11.380   1.9940   12.330   2.6200   10.420   3.0070 1.908000 3.988000 
1 1 1   30    8   17 o   63.140   0.5093   63.060   0.7209   63.220   0.7197 -0.1595000 1.019000 
1 1 1   30    8   18 o   14.260   1.7850   14.680   2.3260   13.830   2.7070 0.8535000 3.569000 
1 1 1   30    8   19 o  153.500   0.7277  153.300   1.0290  153.600   1.0300 -0.3186000 1.455000 
1 1 1   30    8   20 o   48.300   0.5548   47.660   0.7827   48.940   0.7866 -1.276000 1.110000 
1 1 1   30    8   21 o  106.100   0.5553  105.900   0.7805  106.300   0.7901 -0.3967000 1.111000 
1 1 1   30    8   22 o   62.040   0.4997   61.750   0.7025   62.320   0.7107 -0.5686000 0.9994000 
1 1 1   30    8   23 o   90.730   0.5158   90.740   0.7281   90.730   0.7309 0.1405000E-01 1.032000 
1 1 1   30    8   24 o   47.040   0.5620   47.980   0.7833   46.110   0.8061 1.864000 1.124000 
1 1 1   30    8   25 o   45.510   0.5720   46.100   0.7960   44.930   0.8218 1.168000 1.144000 
1 1 1   30    8   26 o   36.950   0.6541   38.050   0.8987   35.850   0.9508 2.193000 1.308000 
1 1 1   30    8   27 o   66.910   0.4981   66.050   0.7065   67.770   0.7023 -1.717000 0.9961000 
1 1 1   30    8   28 o   38.510   0.6570   37.000   0.9465   40.020   0.9114 -3.018000 1.314000 
1 1 1   30    8   29 o  114.500   0.5900  114.200   0.8325  114.900   0.8363 -0.7524000 1.180000 
1 1 1   30    8   30 o   63.800   0.5221   64.500   0.7455   63.100   0.7310 1.409000 1.044000 
1 1 1   30    8   31 o   11.290   1.9990   10.140   3.0890   12.440   2.5380 -2.302000 3.998000 
1 1 1   30    8   32 o   18.000   1.3400   17.910   1.9720   18.090   1.8150 -0.1772000 2.680000 
1 1 1   30    8   33 o   33.810   0.7211   33.980   1.0520   33.640   0.9862 0.3336000 1.442000 
1 1 1   30    8   34 o   46.480   0.6112   46.210   0.8835   46.750   0.8448 -0.5415000 1.222000 
1 1 1   30    8   35 o   24.230   1.0790   23.510   1.5350   24.940   1.5180 -1.430000 2.158000 
1 1 1   30    8   36 o   59.630   0.5466   59.010   0.7636   60.260   0.7824 -1.253000 1.093000 
1 1 1   30    8   37 o   43.010   0.6837   42.650   0.9461   43.380   0.9873 -0.7201000 1.367000 
1 1 1   30    8   38 o   55.860   0.5784   56.310   0.7871   55.410   0.8478 0.9020000 1.157000 
1 1 1   30    8   39 o   38.280   0.7232   38.310   1.0320   38.250   1.0130 0.6076000E-01 1.446000 
1 1 1   30    8   40 o   16.490   1.5870   16.460   2.1920   16.520   2.2960 -0.6311000E-01 3.174000 
1 1 1   30    8   41 o   41.070   0.6683   41.200   0.9225   40.940   0.9671 0.2598000 1.337000 
1 1 1   30    8   42 o   10.360   2.4050   11.410   3.6320   9.3100   3.1530 2.098000 4.809000 
1 1 1   30    8   43 o   15.710   1.8830   13.960   3.1840   17.450   2.0100 -3.488000 3.766000 
1 1 1   30    8   44 o   16.390   1.7460   15.890   2.8260   16.890   2.0510 -1.001000 3.491000 
1 1 1   30    8   45 o   20.850   1.4370   20.720   2.2270   20.970   1.8180 -0.2532000 2.875000 
1 1 1   30    8   46 o   21.340   1.3910   21.620   2.1330   21.060   1.7860 0.5602000 2.782000 
1 1 1   30    8   47 o   6.9510   1.9780   5.3760   2.5370   8.5260   3.0350 -3.150000 3.955000 
1 1 1   30    8   48 o   16.960   1.9620   14.710   3.4560   19.210   1.8570 -4.497000 3.924000 
1 1 1   30    8   49 o   11.640   1.9810   13.390   2.6930   9.8980   2.9060 3.489000 3.961000 
1 1 1   30    8   50 o   15.700   1.5900   16.110   2.3740   15.290   2.1150 0.8216000 3.179000 
1 1 1   30    8   51 o   34.920   0.7988   33.620   1.1210   36.230   1.1380 -2.606000 1.598000 
1 1 1   30    8   52 o   8.3760   2.1390   10.190   3.1910   6.5620   2.8490 3.629000 4.278000 
1 1 1   30    8   53 o   20.550   1.3450   18.640   2.2720   22.460   1.4410 -3.820000 2.690000 
1 1 1   30    8   54 o   9.1900   2.2030   9.6400   3.3040   8.7400   2.9160 0.9005000 4.407000 
1 1 1   30    8   55 o   14.440   1.7810   13.490   2.9560   15.400   1.9870 -1.918000 3.561000 
1 1 1   30    9    0 o   92.670   0.7812   92.670   0.7812   92.670   0.7812 0.000000 0.000000 
1 1 1   30    9    1 o   61.520   0.5485   61.860   0.7768   61.190   0.7745 0.6743000 1.097000 
1 1 1   30    9    2 o  123.800   0.6299  123.200   0.8870  124.400   0.8947 -1.196000 1.260000 
1 1 1   30    9    3 o   19.120   1.3910   20.090   1.9200   18.150   2.0130 1.935000 2.782000 
1 1 1   30    9    4 o   53.410   0.5791   53.680   0.8320   53.150   0.8057 0.5277000 1.158000 
1 1 1   30    9    5 o   88.310   0.5298   88.430   0.7548   88.200   0.7437 0.2358000 1.060000 
1 1 1   30    9    6 o   41.140   0.6852   42.260   0.9455   40.020   0.9921 2.239000 1.370000 
1 1 1   30    9    7 o   55.710   0.5600   55.760   0.7928   55.650   0.7910 0.1113000 1.120000 
1 1 1   30    9    8 f   90.160   0.5317   90.370   0.7581   89.940   0.7458 0.4342000 1.063000 
1 1 1   30    9    9 o  110.700   0.5807  110.300   0.8201  111.000   0.8224 -0.6708000 1.161000 
1 1 1   30    9   10 o   80.490   0.5136   80.790   0.7294   80.200   0.7232 0.5915000 1.027000 
1 1 1   30    9   11 o   30.330   0.8339   29.020   1.2320   31.630   1.1240 -2.601000 1.668000 
1 1 1   30    9   12 o   47.130   0.5889   47.990   0.8347   46.270   0.8309 1.726000 1.178000 
1 1 1   30    9   13 o   96.220   0.5779   95.480   0.8654   96.960   0.7661 -1.485000 1.156000 
1 1 1   30    9   14 o   78.310   0.5049   78.260   0.7131   78.370   0.7149 -0.1130000 1.010000 
1 1 1   30    9   15 o   65.300   0.5110   66.580   0.7380   64.030   0.7069 2.548000 1.022000 
1 1 1   30    9   16 o   38.470   0.6650   38.030   0.9141   38.910   0.9660 -0.8815000 1.330000 
1 1 1   30    9   17 o   52.910   0.5461   53.160   0.7748   52.660   0.7697 0.5046000 1.092000 
1 1 1   30    9   18 o   55.100   0.6048   54.100   0.8582   56.090   0.8524 -1.993000 1.210000 
1 1 1   30    9   19 o   63.480   0.5818   64.070   0.8258   62.880   0.8197 1.183000 1.164000 
1 1 1   30    9   20 o   31.890   0.7596   30.610   1.0840   33.170   1.0650 -2.558000 1.519000 
1 1 1   30    9   21 o   52.000   0.5294   50.490   0.7460   53.520   0.7513 -3.024000 1.059000 
1 1 1   30    9   22 o   52.650   0.5264   52.800   0.7488   52.500   0.7400 0.2941000 1.053000 
1 1 1   30    9   23 o   29.930   0.8083   29.980   1.1390   29.870   1.1470 0.1045000 1.617000 
1 1 1   30    9   24 o   96.430   0.5325   96.170   0.7494   96.690   0.7567 -0.5170000 1.065000 
1 1 1   30    9   25 o   40.380   0.6257   40.240   0.8852   40.520   0.8845 -0.2839000 1.251000 
1 1 1   30    9   26 o   65.250   0.4974   64.970   0.7088   65.540   0.6980 -0.5783000 0.9948000 
1 1 1   30    9   27 o   36.320   0.6793   35.710   0.9727   36.930   0.9485 -1.211000 1.359000 
1 1 1   30    9   28 o   10.240   2.0750   11.750   2.7970   8.7280   3.0660 3.027000 4.150000 
1 1 1   30    9   29 o   33.760   0.7586   33.280   1.0620   34.230   1.0830 -0.9473000 1.517000 
1 1 1   30    9   30 o   15.690   1.9350   17.030   2.7010   14.340   2.7730 2.696000 3.871000 
1 1 1   30    9   31 o   25.780   0.9693   25.470   1.3520   26.090   1.3890 -0.6162000 1.939000 
1 1 1   30    9   32 o   37.150   0.7245   38.130   0.9705   36.170   1.0760 1.962000 1.449000 
1 1 1   30    9   33 o   27.570   0.9284   27.960   1.2640   27.180   1.3600 0.7798000 1.857000 
1 1 1   30    9   34 o   42.630   0.6438   42.880   0.8908   42.370   0.9297 0.5173000 1.288000 
1 1 1   30    9   35 o   38.760   0.7159   38.310   0.9970   39.200   1.0280 -0.8903000 1.432000 
1 1 1   30    9   36 o   51.290   0.5974   51.330   0.8500   51.240   0.8397 0.8665000E-01 1.195000 
1 1 1   30    9   37 o   40.410   0.7058   39.430   0.9859   41.400   1.0100 -1.973000 1.412000 
1 1 1   30    9   38 o   46.300   0.6416   46.780   0.8831   45.810   0.9310 0.9667000 1.283000 
1 1 1   30    9   39 o   44.670   0.7315   43.760   1.1570   45.570   0.8957 -1.815000 1.463000 
1 1 1   30    9   40 o   24.940   1.1860   25.870   1.7820   24.000   1.5650 1.869000 2.372000 
1 1 1   30    9   41 o   30.360   1.0220   29.590   1.6290   31.130   1.2330 -1.536000 2.043000 
1 1 1   30    9   42 o   5.9510   1.9520   5.7960   2.7670   6.1060   2.7550 -0.3101000 3.904000 
1 1 1   30    9   43 f   23.470   1.1300   22.560   1.7020   24.380   1.4880 -1.828000 2.261000 
1 1 1   30    9   44 f   8.0260   2.1960   8.8200   3.2540   7.2320   2.9490 1.589000 4.392000 
1 1 1   30    9   45 o   18.700   1.6160   16.360   2.8230   21.040   1.5740 -4.683000 3.232000 
1 1 1   30    9   46 o   16.830   1.4810   17.260   2.1660   16.410   2.0200 0.8553000 2.962000 
1 1 1   30    9   47 o   6.3530   1.9670   6.8310   2.9190   5.8760   2.6380 0.9558000 3.934000 
1 1 1   30    9   48 o   22.660   1.2190   21.230   1.9980   24.080   1.3980 -2.847000 2.438000 
1 1 1   30    9   49 o   9.8760   2.0630   8.3920   3.1130   11.360   2.7080 -2.969000 4.126000 
1 1 1   30    9   50 o   10.850   2.0870   13.020   2.9090   8.6820   2.9940 4.340000 4.174000 
1 1 1   30    9   51 o   28.660   0.9163   28.390   1.2710   28.930   1.3200 -0.5423000 1.833000 
1 1 1   30    9   52 o   5.6790   1.8770   5.9730   2.7900   5.3850   2.5110 0.5882000 3.754000 
1 1 1   30    9   53 o   15.410   1.6790   16.910   2.4130   13.920   2.3350 2.988000 3.358000 
1 1 1   30    9   54 o   6.9190   2.0370   6.7100   2.9360   7.1290   2.8260 -0.4190000 4.075000 
1 1 1   30    9   55 o   20.040   1.1120   19.410   1.6700   20.680   1.4690 -1.272000 2.224000 
1 1 1   30   10    0 o  168.600   1.1250  168.600   1.1250  168.600   1.1250 0.000000 0.000000 
1 1 1   30   10    1 o   37.400   0.7670   36.740   1.1040   38.060   1.0640 -1.320000 1.534000 
1 1 1   30   10    2 o   87.060   0.5337   87.450   0.7651   86.670   0.7443 0.7760000 1.067000 
1 1 1   30   10    3 f   76.970   0.5264   76.890   0.7513   77.050   0.7376 -0.1662000 1.053000 
1 1 1   30   10    4 o   27.450   0.9447   28.110   1.2760   26.780   1.3930 1.330000 1.889000 
1 1 1   30   10    5 o   35.990   0.7564   36.690   1.0480   35.280   1.0910 1.410000 1.513000 
1 1 1   30   10    6 o   57.770   0.5366   58.150   0.7467   57.380   0.7710 0.7624000 1.073000 
1 1 1   30   10    7 o   99.760   0.5507   99.610   0.7737   99.910   0.7838 -0.2975000 1.101000 
1 1 1   30   10    8 o   56.710   0.5487   57.230   0.7678   56.190   0.7840 1.044000 1.097000 
1 1 1   30   10    9 o   58.380   0.5456   58.640   0.7639   58.130   0.7791 0.5132000 1.091000 
1 1 1   30   10   10 o  138.700   0.6760  139.000   0.9572  138.300   0.9547 0.6179000 1.352000 
1 1 1   30   10   11 o   30.580   0.8414   31.050   1.2070   30.100   1.1730 0.9486000 1.683000 
1 1 1   30   10   12 o   89.990   0.5700   90.070   0.8700   89.920   0.7366 0.1527000 1.140000 
1 1 1   30   10   13 o   76.660   0.5150   76.780   0.7277   76.550   0.7290 0.2301000 1.030000 
1 1 1   30   10   14 o  111.600   0.5788  111.600   0.8180  111.700   0.8191 -0.1522000 1.158000 
1 1 1   30   10   15 o  108.500   0.5696  108.400   0.8070  108.500   0.8040 -0.5302000E-01 1.139000 
1 1 1   30   10   16 o   41.470   0.6281   41.960   0.8600   40.980   0.9157 0.9811000 1.256000 
1 1 1   30   10   17 o   68.570   0.5032   68.250   0.7018   68.890   0.7214 -0.6398000 1.006000 
1 1 1   30   10   18 o   64.400   0.5107   64.000   0.7277   64.800   0.7166 -0.8001000 1.021000 
1 1 1   30   10   19 f   31.840   0.7353   31.990   1.0130   31.700   1.0660 0.2938000 1.471000 
1 1 1   30   10   20 o   22.660   1.0250   21.340   1.5200   23.980   1.3770 -2.640000 2.050000 
1 1 1   30   10   21 o   62.450   0.4950   62.870   0.6865   62.030   0.7134 0.8476000 0.9901000 
1 1 1   30   10   22 o   74.850   0.5402   74.910   0.8196   74.800   0.7038 0.1073000 1.080000 
1 1 1   30   10   23 o   18.680   1.2430   19.620   1.6180   17.740   1.8860 1.877000 2.485000 
1 1 1   30   10   24 o   69.940   0.5010   69.270   0.7119   70.620   0.7052 -1.347000 1.002000 
1 1 1   30   10   25 o   60.070   0.4898   59.920   0.7189   60.210   0.6655 -0.2909000 0.9796000 
1 1 1   30   10   26 o   46.250   0.5452   47.000   0.8026   45.510   0.7380 1.485000 1.090000 
1 1 1   30   10   27 o   41.920   0.6645   41.790   0.8809   42.050   0.9950 -0.2572000 1.329000 
1 1 1   30   10   28 o   23.440   1.1550   24.740   1.4220   22.130   1.8220 2.611000 2.311000 
1 1 1   30   10   29 o   72.280   0.5615   73.840   0.7172   70.720   0.8640 3.125000 1.123000 
1 1 1   30   10   30 o   36.960   0.7050   36.810   1.0030   37.110   0.9907 -0.2936000 1.410000 
1 1 1   30   10   31 o   46.140   0.6182   46.180   0.8711   46.100   0.8773 0.8493000E-01 1.236000 
1 1 1   30   10   32 o   60.920   0.5420   60.870   0.7517   60.980   0.7811 -0.1175000 1.084000 
1 1 1   30   10   33 f   19.790   1.3130   17.670   1.9970   21.910   1.7040 -4.246000 2.625000 
1 1 1   30   10   34 f   57.050   0.5640   57.210   0.7908   56.900   0.8044 0.3079000 1.128000 
1 1 1   30   10   35 o   71.230   0.5336   70.690   0.7521   71.770   0.7572 -1.086000 1.067000 
1 1 1   30   10   36 o   8.6350   2.3240   7.8600   3.2920   9.4110   3.2820 -1.551000 4.648000 
1 1 1   30   10   37 o   17.260   1.7750   17.580   2.7080   16.950   2.2960 0.6327000 3.551000 
1 1 1   30   10   38 o   51.010   0.6828   51.700   1.0440   50.320   0.8800 1.386000 1.366000 
1 1 1   30   10   39 o   25.080   1.2040   25.840   1.8480   24.310   1.5430 1.531000 2.407000 
1 1 1   30   10   40 o   15.650   1.8630   13.660   3.0520   17.650   2.1380 -3.982000 3.726000 
1 1 1   30   10   41 o   40.970   0.7913   40.460   1.2410   41.480   0.9826 -1.028000 1.583000 
1 1 1   30   10   42 o   5.9260   1.9250   6.9370   3.0290   4.9140   2.3770 2.023000 3.850000 
1 1 1   30   10   43 o   8.6390   2.2720   9.2160   3.3150   8.0620   3.1090 1.154000 4.545000 
1 1 1   30   10   44 o   36.260   0.7744   35.760   1.1580   36.770   1.0290 -1.010000 1.549000 
1 1 1   30   10   45 o   20.820   1.3830   19.630   2.2780   22.000   1.5680 -2.373000 2.766000 
1 1 1   30   10   46 o   12.680   1.8560   17.320   2.2370   8.0300   2.9630 9.293000 3.712000 
1 1 1   30   10   47 o   9.7070   2.0370   7.2270   3.0200   12.190   2.7360 -4.960000 4.075000 
1 1 1   30   10   48 o   13.790   1.9890   14.020   3.1020   13.570   2.4900 0.4508000 3.977000 
1 1 1   30   10   49 o   17.150   1.4090   16.820   2.1150   17.480   1.8630 -0.6592000 2.818000 
1 1 1   30   10   50 o   9.3930   1.8720   14.140   2.9940   4.6470   2.2490 9.491000 3.744000 
1 1 1   30   10   51 o   16.350   1.6820   18.440   2.2540   14.260   2.4960 4.178000 3.363000 
1 1 1   30   10   52 o   7.7320   2.1640   7.3530   3.1280   8.1110   2.9910 -0.7580000 4.328000 
1 1 1   30   10   53 o   6.5120   1.9340   6.6280   2.7370   6.3970   2.7330 0.2306000 3.868000 
1 1 1   30   10   54 o   4.8010   1.6220   4.6750   2.2520   4.9270   2.3350 -0.2517000 3.244000 
1 1 1   30   11    0 o  121.500   0.8848  121.500   0.8848  121.500   0.8848 0.000000 0.000000 
1 1 1   30   11    1 o  116.100   0.6018  116.700   0.8563  115.500   0.8459 1.188000 1.204000 
1 1 1   30   11    2 o   40.920   0.6857   41.370   0.9699   40.480   0.9695 0.8932000 1.371000 
1 1 1   30   11    3 o   87.580   0.5305   88.070   0.7493   87.090   0.7511 0.9857000 1.061000 
1 1 1   30   11    4 o   65.840   0.5415   65.710   0.7659   65.960   0.7657 -0.2511000 1.083000 
1 1 1   30   11    5 o   31.610   0.8233   31.740   1.1940   31.470   1.1340 0.2735000 1.647000 
1 1 1   30   11    6 o   45.200   0.6246   45.090   0.8869   45.310   0.8798 -0.2219000 1.249000 
1 1 1   30   11    7 o   85.790   0.5262   85.930   0.7502   85.640   0.7379 0.2978000 1.052000 
1 1 1   30   11    8 o   52.100   0.5704   52.430   0.8192   51.780   0.7940 0.6588000 1.141000 
1 1 1   30   11    9 o   68.640   0.5680   68.290   0.8826   68.980   0.7152 -0.6889000 1.136000 
1 1 1   30   11   10 o  122.600   0.6186  122.400   0.8749  122.700   0.8748 -0.2795000 1.237000 
1 1 1   30   11   11 o   69.420   0.5449   69.620   0.8218   69.220   0.7158 0.4025000 1.090000 
1 1 1   30   11   12 o  117.600   0.6014  117.600   0.8482  117.700   0.8528 -0.1783000 1.203000 
1 1 1   30   11   13 f   15.420   1.6090   13.920   2.4640   16.910   2.0710 -2.990000 3.219000 
1 1 1   30   11   14 o   87.410   0.5181   86.650   0.7282   88.170   0.7373 -1.514000 1.036000 
1 1 1   30   11   15 o   34.050   0.7289   34.710   1.0450   33.390   1.0160 1.326000 1.458000 
1 1 1   30   11   16 o   39.210   0.7002   39.040   1.0550   39.380   0.9211 -0.3359000 1.400000 
1 1 1   30   11   17 o   34.850   0.7510   35.030   0.9654   34.670   1.1510 0.3507000 1.502000 
1 1 1   30   11   18 o   41.540   0.6277   41.130   0.8783   41.950   0.8969 -0.8202000 1.255000 
1 1 1   30   11   19 f   32.690   0.7455   33.820   1.0480   31.560   1.0610 2.263000 1.491000 
1 1 1   30   11   20 o   29.390   0.8045   29.390   1.1080   29.390   1.1660 -0.5327000E-02 1.609000 
1 1 1   30   11   21 o   63.380   0.4740   64.090   0.6972   62.660   0.6422 1.427000 0.9479000 
1 1 1   30   11   22 o   79.290   0.4751   80.440   0.7042   78.130   0.6379 2.302000 0.9502000 
1 1 1   30   11   23 o   30.260   0.7666   30.960   1.1000   29.560   1.0680 1.401000 1.533000 
1 1 1   30   11   24 o   51.650   0.5853   52.400   0.7525   50.900   0.8966 1.499000 1.171000 
1 1 1   30   11   25 o   24.430   0.9691   24.570   1.3060   24.300   1.4320 0.2689000 1.938000 
1 1 1   30   11   26 o   45.960   0.5901   46.820   0.8086   45.100   0.8597 1.717000 1.180000 
1 1 1   30   11   27 o   46.560   0.5821   46.970   0.7938   46.150   0.8516 0.8152000 1.164000 
1 1 1   30   11   28 o   45.200   0.6088   45.810   0.8384   44.590   0.8829 1.224000 1.218000 
1 1 1   30   11   29 o   38.510   0.6793   39.430   0.9287   37.600   0.9915 1.824000 1.359000 
1 1 1   30   11   30 o   44.220   0.6142   43.280   0.8591   45.150   0.8781 -1.868000 1.228000 
1 1 1   30   11   31 o   59.220   0.5321   59.980   0.7434   58.470   0.7614 1.514000 1.064000 
1 1 1   30   11   32 o   43.390   0.7386   43.660   1.1580   43.120   0.9173 0.5460000 1.477000 
1 1 1   30   11   33 o   21.540   1.3650   23.490   1.8820   19.600   1.9780 3.889000 2.730000 
1 1 1   30   11   34 o   49.430   0.6746   49.210   1.0300   49.650   0.8716 -0.4342000 1.349000 
1 1 1   30   11   35 o   78.740   0.5931   79.730   0.9181   77.740   0.7509 1.991000 1.186000 
1 1 1   30   11   36 o   13.520   2.0810   15.090   2.7050   11.950   3.1640 3.142000 4.163000 
1 1 1   30   11   37 o   54.800   0.6015   54.850   0.8720   54.750   0.8287 0.1008000 1.203000 
1 1 1   30   11   38 o   62.270   0.5787   62.470   0.8409   62.070   0.7951 0.4021000 1.157000 
1 1 1   30   11   39 o   7.7920   2.2330   7.8480   3.2290   7.7370   3.0870 0.1109000 4.467000 
1 1 1   30   11   40 o   8.4720   2.3390   8.6630   3.3270   8.2810   3.2900 0.3813000 4.678000 
1 1 1   30   11   41 o   21.150   1.8150   18.020   3.3000   24.270   1.5120 -6.253000 3.629000 
1 1 1   30   11   42 o   16.430   1.6840   16.920   2.4860   15.930   2.2740 0.9963000 3.369000 
1 1 1   30   11   43 f   9.4100   2.0900   6.9720   3.0000   11.850   2.9120 -4.876000 4.181000 
1 1 1   30   11   44 o   34.610   0.7873   35.140   1.1600   34.070   1.0650 1.071000 1.575000 
1 1 1   30   11   45 o   5.6850   2.6470  ?   ?    5.6850   2.6470      ?      ? 
1 1 1   30   11   46 o   12.590   1.9620   12.600   2.9130   12.570   2.6290 0.2537000E-01 3.924000 
1 1 1   30   11   47 o   17.870   1.6220   15.480   2.7880   20.250   1.6580 -4.774000 3.243000 
1 1 1   30   11   48 f   22.190   1.0900   22.980   1.5500   21.400   1.5340 1.579000 2.181000 
1 1 1   30   11   49 o   8.8440   2.2500   9.3880   3.3490   8.3000   3.0060 1.088000 4.500000 
1 1 1   30   11   50 o   6.8350   2.0700   6.7600   3.0330   6.9090   2.8200 -0.1491000 4.141000 
1 1 1   30   11   51 o   13.460   2.0080   10.210   3.4580   16.720   2.0410 -6.510000 4.015000 
1 1 1   30   11   52 o   13.020   1.8020   10.280   2.9620   15.770   2.0540 -5.497000 3.605000 
1 1 1   30   11   53 o   4.9520   1.6540   5.1730   2.4100   4.7320   2.2670 0.4410000 3.308000 
1 1 1   30   11   54 o   6.5230   1.9040   5.1890   2.4210   7.8560   2.9380 -2.667000 3.807000 
1 1 1   30   12    0 o  126.900   0.9111  126.900   0.9111  126.900   0.9111 0.000000 0.000000 
1 1 1   30   12    1 o  155.600   0.7442  156.000   1.0550  155.200   1.0500 0.8221000 1.488000 
1 1 1   30   12    2 o   67.430   0.5374   67.680   0.7594   67.190   0.7605 0.4898000 1.075000 
1 1 1   30   12    3 o  124.000   0.6294  124.400   0.8907  123.700   0.8895 0.7579000 1.259000 
1 1 1   30   12    4 o   81.030   0.5304   81.570   0.7583   80.490   0.7420 1.077000 1.061000 
1 1 1   30   12    5 o   90.580   0.5322   91.060   0.7587   90.100   0.7466 0.9588000 1.064000 
1 1 1   30   12    6 o   30.250   0.8703   29.590   1.2760   30.920   1.1840 -1.332000 1.741000 
1 1 1   30   12    7 o   69.550   0.5246   70.400   0.7444   68.700   0.7393 1.703000 1.049000 
1 1 1   30   12    8 o   50.100   0.5794   49.930   0.8187   50.270   0.8201 -0.3398000 1.159000 
1 1 1   30   12    9 o   24.720   1.0250   25.250   1.4210   24.200   1.4780 1.049000 2.050000 
1 1 1   30   12   10 o   87.230   0.5247   87.410   0.7425   87.060   0.7415 0.3475000 1.049000 
1 1 1   30   12   11 o   36.480   0.7094   34.990   1.0440   37.970   0.9607 -2.977000 1.419000 
1 1 1   30   12   12 o  119.700   0.6048  119.500   0.8560  119.800   0.8546 -0.2953000 1.210000 
1 1 1   30   12   13 o   39.830   0.6611   39.110   0.9380   40.560   0.9317 -1.448000 1.322000 
1 1 1   30   12   14 o   44.660   0.6034   45.110   0.8371   44.220   0.8693 0.8857000 1.207000 
1 1 1   30   12   15 o   36.340   0.6781   35.800   0.9691   36.870   0.9487 -1.060000 1.356000 
1 1 1   30   12   16 o   74.000   0.5893   74.500   0.8357   73.500   0.8311 0.9969000 1.179000 
1 1 1   30   12   17 o   7.2820   2.0110   7.1060   2.8410   7.4570   2.8480 -0.3507000 4.022000 
1 1 1   30   12   18 o   45.250   0.5506   45.140   0.8094   45.370   0.7468 -0.2321000 1.101000 
1 1 1   30   12   19 o   10.690   2.0670   11.040   2.8730   10.340   2.9710 0.6950000 4.133000 
1 1 1   30   12   20 o   72.700   0.4990   72.290   0.6852   73.100   0.7257 -0.8162000 0.9981000 
1 1 1   30   12   21 o   82.770   0.5037   82.840   0.7023   82.700   0.7222 0.1483000 1.007000 
1 1 1   30   12   22 o   42.920   0.6181   43.400   0.8357   42.430   0.9109 0.9643000 1.236000 
1 1 1   30   12   23 o   38.010   0.6786   38.540   0.9064   37.470   1.0100 1.075000 1.357000 
1 1 1   30   12   24 o   69.490   0.5060   69.790   0.7053   69.200   0.7256 0.5886000 1.012000 
1 1 1   30   12   25 o   34.040   0.7223   34.110   1.0130   33.960   1.0300 0.1441000 1.445000 
1 1 1   30   12   26 o   48.430   0.5985   48.920   0.7683   47.940   0.9179 0.9855000 1.197000 
1 1 1   30   12   27 o   17.810   1.3790   15.480   2.1020   20.150   1.7860 -4.672000 2.759000 
1 1 1   30   12   28 f   12.680   2.1810   14.560   3.0320   10.800   3.1370 3.765000 4.363000 
1 1 1   30   12   29 o   31.370   1.0540   33.470   1.6580   29.270   1.3030 4.200000 2.109000 
1 1 1   30   12   30 o   43.030   0.7364   42.510   1.1290   43.550   0.9454 -1.048000 1.473000 
1 1 1   30   12   31 o   26.590   1.1270   26.660   1.7240   26.530   1.4520 0.1242000 2.254000 
1 1 1   30   12   32 o   75.020   0.5325   74.830   0.7638   75.210   0.7423 -0.3862000 1.065000 
1 1 1   30   12   33 o   20.290   1.5060   17.820   2.3670   22.760   1.8620 -4.943000 3.012000 
1 1 1   30   12   34 o   32.270   0.8920   31.590   1.3500   32.950   1.1660 -1.364000 1.784000 
1 1 1   30   12   35 o   45.670   0.6888   45.650   1.0120   45.690   0.9340 -0.3991000E-01 1.378000 
1 1 1   30   12   36 o   89.130   0.5594   88.140   0.8040   90.130   0.7781 -1.993000 1.119000 
1 1 1   30   12   37 o   50.140   0.6400   50.440   0.9211   49.850   0.8887 0.5922000 1.280000 
1 1 1   30   12   38 o   27.870   1.1130   27.590   1.6000   28.160   1.5480 -0.5701000 2.226000 
1 1 1   30   12   39 o   9.4320   2.3140   9.9060   3.3480   8.9590   3.1950 0.9471000 4.628000 
1 1 1   30   12   40 o   18.820   2.0450   22.340   2.8180   15.290   2.9650 7.052000 4.091000 
1 1 1   30   12   41 o   14.730   2.3480   13.580   3.8650   15.880   2.6660 -2.298000 4.696000 
1 1 1   30   12   42 o   26.160   1.0170   25.750   1.5380   26.570   1.3300 -0.8267000 2.033000 
1 1 1   30   12   43 o   8.7180   2.1360   6.9560   3.0390   10.480   3.0020 -3.524000 4.271000 
1 1 1   30   12   44 o   25.180   1.0450   25.800   1.5570   24.550   1.3950 1.247000 2.090000 
1 1 1   30   12   45 f   4.1250   1.4530   4.0880   2.0480   4.1610   2.0610 -0.7355000E-01 2.905000 
1 1 1   30   12   46 o   17.950   2.0280   11.800   3.7920   24.110   1.4370 -12.31000 4.056000 
1 1 1   30   12   47 o   13.300   2.1610   12.850   3.2270   13.750   2.8740 -0.8946000 4.321000 
1 1 1   30   12   48 o   12.740   2.0350   10.410   3.4240   15.070   2.1980 -4.664000 4.069000 
1 1 1   30   12   49 o   11.960   2.1080   11.430   3.2640   12.480   2.6690 -1.048000 4.216000 
1 1 1   30   12   50 o   15.970   1.6860   12.830   2.7970   19.110   1.8830 -6.281000 3.372000 
1 1 1   30   12   51 o   12.870   1.9110   12.920   2.8080   12.810   2.5920 0.1126000 3.822000 
1 1 1   30   12   52 o   9.1230   2.1110   8.0860   3.0440   10.160   2.9250 -2.076000 4.222000 
1 1 1   30   12   53 o   11.140   1.9260   13.800   2.4350   8.4840   2.9850 5.313000 3.852000 
1 1 1   30   12   54 o   6.6680   1.9110   5.0200   2.3750   8.3170   2.9940 -3.297000 3.821000 
1 1 1   30   13    0 o   20.140   1.9510   20.140   1.9510   20.140   1.9510 0.000000 0.000000 
1 1 1   30   13    1 o  124.300   0.6291  124.200   0.8896  124.400   0.8896 -0.2189000 1.258000 
1 1 1   30   13    2 o   92.050   0.5456   91.980   0.7673   92.120   0.7758 -0.1352000 1.091000 
1 1 1   30   13    3 o   55.430   0.5793   56.820   0.8026   54.040   0.8356 2.780000 1.159000 
1 1 1   30   13    4 o   9.1570   2.2420   8.1760   3.1800   10.140   3.1600 -1.964000 4.483000 
1 1 1   30   13    5 o   99.010   0.5558   99.210   0.7861   98.810   0.7860 0.4068000 1.112000 
1 1 1   30   13    6 o   38.220   0.7173   38.110   1.0330   38.320   0.9955 -0.2085000 1.435000 
1 1 1   30   13    7 o   47.730   0.6114   47.160   0.8846   48.310   0.8444 -1.145000 1.223000 
1 1 1   30   13    8 o   21.000   1.2070   21.880   1.5920   20.120   1.8150 1.766000 2.414000 
1 1 1   30   13    9 o   68.910   0.5179   68.460   0.7319   69.360   0.7330 -0.9022000 1.036000 
1 1 1   30   13   10 o   75.840   0.5165   76.220   0.7285   75.450   0.7325 0.7689000 1.033000 
1 1 1   30   13   11 o   47.200   0.5609   47.430   0.8372   46.970   0.7466 0.4577000 1.122000 
1 1 1   30   13   12 o  100.300   0.5197   99.340   0.7714  101.200   0.6967 -1.857000 1.039000 
1 1 1   30   13   13 o   49.020   0.6294   51.110   0.9327   46.930   0.8455 4.178000 1.259000 
1 1 1   30   13   14 o   46.790   0.6508   45.340   0.9821   48.240   0.8543 -2.904000 1.302000 
1 1 1   30   13   15 o   37.740   0.6988   37.480   0.9491   38.000   1.0260 -0.5224000 1.398000 
1 1 1   30   13   16 o   58.940   0.5630   58.430   0.8231   59.450   0.7684 -1.029000 1.126000 
1 1 1   30   13   17 o   7.9850   2.1160   8.1310   2.9640   7.8390   3.0210 0.2916000 4.232000 
1 1 1   30   13   18 o   8.5400   2.1170   7.5420   2.9600   9.5380   3.0290 -1.996000 4.235000 
1 1 1   30   13   19 o   48.190   0.5642   48.340   0.7886   48.050   0.8070 0.2972000 1.128000 
1 1 1   30   13   20 o   31.680   0.7697   31.470   1.0700   31.890   1.1070 -0.4194000 1.539000 
1 1 1   30   13   21 o   75.250   0.4965   75.850   0.6972   74.660   0.7071 1.193000 0.9930000 
1 1 1   30   13   22 o   42.240   0.7015   41.590   1.0720   42.890   0.9053 -1.297000 1.403000 
1 1 1   30   13   23 o   46.140   0.6640   45.380   1.0200   46.900   0.8506 -1.516000 1.328000 
1 1 1   30   13   24 o   62.790   0.5700   63.220   0.8737   62.370   0.7325 0.8447000 1.140000 
1 1 1   30   13   25 o   13.070   2.0540   12.280   3.1410   13.860   2.6460 -1.585000 4.107000 
1 1 1   30   13   26 o   38.510   0.7035   38.270   0.9989   38.740   0.9910 -0.4713000 1.407000 
1 1 1   30   13   27 o   22.030   1.2250   21.710   1.6910   22.340   1.7730 -0.6310000 2.451000 
1 1 1   30   13   28 o   16.050   1.7560   14.500   2.6760   17.600   2.2730 -3.099000 3.511000 
1 1 1   30   13   29 o   25.810   1.0110   25.470   1.4730   26.160   1.3840 -0.6887000 2.021000 
1 1 1   30   13   30 o   43.150   0.6690   42.680   0.9734   43.620   0.9181 -0.9436000 1.338000 
1 1 1   30   13   31 o   17.100   1.5830   18.060   2.2160   16.140   2.2620 1.915000 3.166000 
1 1 1   30   13   32 o   32.920   0.8720   32.330   1.3190   33.510   1.1410 -1.177000 1.744000 
1 1 1   30   13   33 o   50.790   0.6294   50.740   0.9358   50.840   0.8419 -0.1076000 1.259000 
1 1 1   30   13   34 o   14.680   1.9590   12.970   3.1310   16.380   2.3550 -3.404000 3.918000 
1 1 1   30   13   35 o   39.800   0.7629   38.740   1.1440   40.850   1.0090 -2.114000 1.526000 
1 1 1   30   13   36 o   76.250   0.5944   76.400   0.8048   76.100   0.8750 0.3070000 1.189000 
1 1 1   30   13   37 o   26.010   1.2730   27.190   1.5520   24.830   2.0170 2.359000 2.545000 
1 1 1   30   13   38 o   23.670   1.1990   24.280   1.7420   23.070   1.6470 1.214000 2.398000 
1 1 1   30   13   39 o   13.440   2.0670   13.020   3.1040   13.870   2.7320 -0.8535000 4.134000 
1 1 1   30   13   40 o   47.680   0.8421   49.580   1.1320   45.780   1.2470 3.808000 1.684000 
1 1 1   30   13   41 o   7.9380   2.1920   7.0340   3.0250   8.8420   3.1730 -1.809000 4.384000 
1 1 1   30   13   42 o   38.460   0.7379   39.450   1.0850   37.460   1.0000 1.991000 1.476000 
1 1 1   30   13   43 o   9.5930   2.2820   10.360   3.3120   8.8300   3.1390 1.527000 4.563000 
1 1 1   30   13   44 o   16.590   1.8220   17.190   2.6010   15.990   2.5510 1.193000 3.643000 
1 1 1   30   13   45 o   17.870   1.4170   19.630   1.9160   16.100   2.0880 3.536000 2.834000 
1 1 1   30   13   46 o   19.680   1.5050   17.390   2.3870   21.960   1.8330 -4.566000 3.010000 
1 1 1   30   13   47 o   6.9450   2.0760   5.4370   2.6330   8.4530   3.2100 -3.016000 4.152000 
1 1 1   30   13   48 o   14.340   1.9550   14.640   3.1150   14.030   2.3640 0.6145000 3.910000 
1 1 1   30   13   49 f   14.240   1.7230   16.010   2.2260   12.460   2.6300 3.547000 3.445000 
1 1 1   30   13   50 o   13.970   1.9090   15.340   2.4440   12.590   2.9350 2.750000 3.819000 
1 1 1   30   13   51 o   15.050   1.6120   15.260   2.3580   14.840   2.1990 0.4163000 3.224000 
1 1 1   30   13   52 o   8.9910   2.1500   8.6310   3.0340   9.3520   3.0480 -0.7218000 4.301000 
1 1 1   30   13   53 o   17.590   1.3310   17.400   1.8930   17.770   1.8710 -0.3717000 2.661000 
1 1 1   30   13   54 o   15.870   1.6080   17.230   2.2430   14.520   2.3060 2.716000 3.217000 
1 1 1   30   14    0 o   56.070   0.8188   56.070   0.8188   56.070   0.8188 0.000000 0.000000 
1 1 1   30   14    1 f   62.760   0.5400   62.590   0.7811   62.920   0.7458 -0.3333000 1.080000 
1 1 1   30   14    2 o   91.780   0.5411   91.680   0.7690   91.880   0.7615 -0.1926000 1.082000 
1 1 1   30   14    3 o   21.730   1.1230   21.450   1.6880   22.010   1.4810 -0.5592000 2.246000 
1 1 1   30   14    4 o   64.070   0.5558   64.770   0.7772   63.360   0.7948 1.412000 1.112000 
1 1 1   30   14    5 o   62.920   0.5394   63.340   0.7587   62.490   0.7668 0.8477000 1.079000 
1 1 1   30   14    6 o   21.180   1.2640   21.670   1.7230   20.690   1.8490 0.9714000 2.528000 
1 1 1   30   14    7 o   36.020   0.7611   36.460   1.0570   35.570   1.0950 0.8893000 1.522000 
1 1 1   30   14    8 o   32.630   0.8331   32.350   1.1670   32.920   1.1890 -0.5695000 1.666000 
1 1 1   30   14    9 o   97.300   0.5519   97.990   0.7767   96.600   0.7843 1.388000 1.104000 
1 1 1   30   14   10 o   76.050   0.5172   76.520   0.7200   75.580   0.7426 0.9485000 1.034000 
1 1 1   30   14   11 o   54.890   0.5512   54.390   0.7656   55.400   0.7931 -1.013000 1.102000 
1 1 1   30   14   12 o   33.700   0.8577   35.370   1.2500   32.030   1.1740 3.339000 1.715000 
1 1 1   30   14   13 o   45.610   1.0910  ?   ?    45.610   1.0910      ?      ? 
1 1 1   30   14   14 o   34.530   0.8812   31.540   1.3700   37.520   1.1090 -5.978000 1.762000 
1 1 1   30   14   15 o   36.180   0.8688   37.750   1.3800   34.610   1.0560 3.149000 1.738000 
1 1 1   30   14   16 o   26.720   1.0090   26.730   1.5200   26.710   1.3280 0.2679000E-01 2.018000 
1 1 1   30   14   17 o   22.840   1.1700   21.740   1.8380   23.940   1.4480 -2.205000 2.340000 
1 1 1   30   14   18 o   19.330   1.2880   16.870   2.0320   21.800   1.5840 -4.925000 2.576000 
1 1 1   30   14   19 o   7.2810   2.0930   7.4580   3.0110   7.1050   2.9070 0.3528000 4.186000 
1 1 1   30   14   20 o   75.060   0.5124   74.790   0.7242   75.320   0.7250 -0.5240000 1.025000 
1 1 1   30   14   21 o   44.950   0.6169   45.110   0.8785   44.790   0.8662 0.3212000 1.234000 
1 1 1   30   14   22 o   12.580   2.6180   12.480   3.7870   12.680   3.6160 -0.2062000 5.236000 
1 1 1   30   14   23 o   42.330   0.6476   41.580   0.9403   43.070   0.8907 -1.493000 1.295000 
1 1 1   30   14   24 o   53.560   0.6190   53.880   0.9532   53.240   0.7899 0.6439000 1.238000 
1 1 1   30   14   25 o   48.190   0.6502   48.180   0.9944   48.210   0.8380 -0.3149000E-01 1.300000 
1 1 1   30   14   26 o   47.750   0.6120   47.580   0.8895   47.920   0.8409 -0.3338000 1.224000 
1 1 1   30   14   27 o   41.950   0.7740   43.120   1.1230   40.780   1.0660 2.343000 1.548000 
1 1 1   30   14   28 f   11.190   2.1750   9.6480   3.2630   12.740   2.8770 -3.093000 4.350000 
1 1 1   30   14   29 o   32.230   0.8601   32.080   1.2430   32.390   1.1890 -0.3104000 1.720000 
1 1 1   30   14   30 o   41.950   0.6993   42.380   0.9998   41.510   0.9781 0.8663000 1.399000 
1 1 1   30   14   31 o   22.880   1.2470   21.390   1.9300   24.360   1.5780 -2.966000 2.493000 
1 1 1   30   14   32 o   28.010   1.0380   27.660   1.5580   28.350   1.3720 -0.6937000 2.076000 
1 1 1   30   14   33 o   25.850   1.1150   25.450   1.6540   26.260   1.4970 -0.8041000 2.231000 
1 1 1   30   14   34 o   31.340   0.9051   32.370   1.2820   30.300   1.2780 2.063000 1.810000 
1 1 1   30   14   35 o   23.200   1.2530   23.540   1.7180   22.860   1.8230 0.6832000 2.505000 
1 1 1   30   14   36 o   25.200   1.1870   28.190   1.5380   22.220   1.8090 5.963000 2.374000 
1 1 1   30   14   37 o   44.940   0.6839   45.550   0.9924   44.320   0.9413 1.227000 1.368000 
1 1 1   30   14   38 o   15.640   1.8830   16.920   2.5810   14.350   2.7440 2.576000 3.767000 
1 1 1   30   14   39 o   18.120   1.8120   12.210   3.1640   24.030   1.7660 -11.82000 3.623000 
1 1 1   30   14   40 o   22.050   1.3720   21.100   2.0240   23.010   1.8540 -1.916000 2.744000 
1 1 1   30   14   41 o   15.130   1.8400   15.130   2.6550   15.140   2.5480 -0.1152000E-01 3.679000 
1 1 1   30   14   42 o   26.930   1.0010   26.650   1.5110   27.210   1.3120 -0.5639000 2.001000 
1 1 1   30   14   43 o   5.6960   1.8650   5.4830   2.5820   5.9080   2.6910 -0.4248000 3.730000 
1 1 1   30   14   44 o   9.7900   2.3220   11.010   3.4710   8.5750   3.0850 2.430000 4.644000 
1 1 1   30   14   45 o   22.790   1.1750   23.670   1.7810   21.910   1.5320 1.762000 2.349000 
1 1 1   30   14   46 o   24.890   1.1230   29.480   1.4950   20.290   1.6760 9.197000 2.246000 
1 1 1   30   14   47 o   9.4130   2.1520   10.760   3.0700   8.0640   3.0160 2.698000 4.304000 
1 1 1   30   14   48 o   7.8810   2.1120   6.8520   2.9360   8.9100   3.0380 -2.058000 4.225000 
1 1 1   30   14   49 o   8.8900   2.1160   7.5360   2.9860   10.240   3.0000 -2.707000 4.233000 
1 1 1   30   14   50 o   20.390   1.2000   19.990   1.8110   20.800   1.5760 -0.8091000 2.400000 
1 1 1   30   14   51 o   9.6440   2.1430   9.1100   3.1360   10.180   2.9230 -1.067000 4.287000 
1 1 1   30   14   52 o   10.070   2.1060   11.220   2.8760   8.9280   3.0780 2.293000 4.213000 
1 1 1   30   14   53 o   18.300   1.2840   17.350   1.8810   19.250   1.7500 -1.906000 2.569000 
1 1 1   30   15    0 o   17.850   2.1750   17.850   2.1750   17.850   2.1750 0.000000 0.000000 
1 1 1   30   15    1 o   36.660   0.7948   36.190   1.1330   37.140   1.1150 -0.9493000 1.590000 
1 1 1   30   15    2 o  125.900   0.6429  126.600   0.9148  125.300   0.9034 1.301000 1.286000 
1 1 1   30   15    3 o   63.720   0.5526   63.760   0.7853   63.670   0.7776 0.8563000E-01 1.105000 
1 1 1   30   15    4 o   13.160   2.0840   13.470   2.7870   12.860   3.1000 0.6091000 4.169000 
1 1 1   30   15    5 o   35.350   0.7862   34.990   1.1240   35.720   1.0990 -0.7307000 1.572000 
1 1 1   30   15    6 o   58.250   0.5763   57.800   0.8025   58.710   0.8273 -0.9065000 1.153000 
1 1 1   30   15    7 o   67.470   0.5469   66.990   0.7831   67.950   0.7637 -0.9610000 1.094000 
1 1 1   30   15    8 o   24.890   1.0460   24.900   1.4970   24.870   1.4620 0.2966000E-01 2.092000 
1 1 1   30   15    9 o   48.190   0.6269   48.550   0.8863   47.820   0.8869 0.7393000 1.254000 
1 1 1   30   15   10 o   39.720   0.7313   40.570   0.9997   38.870   1.0670 1.705000 1.463000 
1 1 1   30   15   11 o  106.500   0.6231  106.700   0.8187  106.300   0.9396 0.4692000 1.246000 
1 1 1   30   15   12 o   26.650   1.1380   27.210   1.6710   26.090   1.5460 1.122000 2.277000 
1 1 1   30   15   13 o   62.790   0.7244   56.380   0.9161   69.200   1.1220 -12.82000 1.449000 
1 1 1   30   15   14 o   54.640   0.6092   55.770   0.9306   53.510   0.7865 2.253000 1.218000 
1 1 1   30   15   15 o   54.960   0.6024   53.900   0.9084   56.010   0.7914 -2.104000 1.205000 
1 1 1   30   15   16 o   15.840   1.6190   16.110   2.2940   15.580   2.2850 0.5358000 3.238000 
1 1 1   30   15   17 o   37.800   0.6983   37.250   1.0160   38.350   0.9587 -1.102000 1.397000 
1 1 1   30   15   18 o   48.620   0.5953   47.340   0.8780   49.890   0.8040 -2.551000 1.191000 
1 1 1   30   15   19 o   26.540   0.9515   26.770   1.3840   26.310   1.3060 0.4650000 1.903000 
1 1 1   30   15   20 o   57.820   0.5470   58.220   0.7732   57.410   0.7741 0.8087000 1.094000 
1 1 1   30   15   21 o   22.230   1.3350   22.200   2.2140   22.260   1.4910 -0.5722000E-01 2.669000 
1 1 1   30   15   22 o   37.830   0.7205   37.010   1.0590   38.660   0.9768 -1.649000 1.441000 
1 1 1   30   15   23 o   67.270   0.5708   66.570   0.7673   67.960   0.8453 -1.392000 1.142000 
1 1 1   30   15   24 o   76.280   0.5276   76.180   0.7539   76.370   0.7382 -0.1924000 1.055000 
1 1 1   30   15   25 f   47.720   0.6626   47.940   0.8867   47.490   0.9848 0.4548000 1.325000 
1 1 1   30   15   26 o   66.180   0.5422   66.340   0.7870   66.010   0.7459 0.3306000 1.084000 
1 1 1   30   15   27 o   32.640   0.9457   31.180   1.5150   34.100   1.1320 -2.917000 1.891000 
1 1 1   30   15   28 o   38.190   0.7372   36.800   1.1040   39.580   0.9777 -2.778000 1.474000 
1 1 1   30   15   29 o   8.5900   2.2480   7.9430   3.1690   9.2360   3.1890 -1.293000 4.495000 
1 1 1   30   15   30 o   16.760   1.6440   17.910   2.2520   15.610   2.3950 2.298000 3.288000 
1 1 1   30   15   31 o   28.910   0.9699   28.070   1.4660   29.750   1.2700 -1.685000 1.940000 
1 1 1   30   15   32 o   14.270   1.9860   15.530   2.6680   13.010   2.9420 2.516000 3.971000 
1 1 1   30   15   33 o   22.400   1.2420   22.140   1.8810   22.670   1.6230 -0.5300000 2.485000 
1 1 1   30   15   34 o   9.1730   2.3300   8.7180   3.3350   9.6290   3.2560 -0.9104000 4.660000 
1 1 1   30   15   35 o   18.160   1.6930   16.150   2.6070   20.180   2.1610 -4.033000 3.386000 
1 1 1   30   15   36 o   22.710   1.4930   21.890   1.8620   23.540   2.3350 -1.645000 2.987000 
1 1 1   30   15   37 o   45.900   0.6815   45.480   1.0140   46.310   0.9109 -0.8304000 1.363000 
1 1 1   30   15   38 o   30.790   0.9634   30.800   1.3950   30.780   1.3290 0.2560000E-01 1.927000 
1 1 1   30   15   39 o   15.410   2.0760   14.690   3.3830   16.120   2.4070 -1.429000 4.152000 
1 1 1   30   15   40 o   25.940   1.1060   24.860   1.6850   27.010   1.4340 -2.147000 2.213000 
1 1 1   30   15   41 f   34.560   0.8220   34.230   1.2430   34.880   1.0760 -0.6534000 1.644000 
1 1 1   30   15   42 o   35.150   0.8463   34.800   1.3150   35.500   1.0650 -0.7019000 1.693000 
1 1 1   30   15   43 o   24.110   1.2850   23.070   1.9480   25.160   1.6770 -2.089000 2.570000 
1 1 1   30   15   44 o   10.200   2.2920   9.4320   3.4390   10.960   3.0300 -1.531000 4.584000 
1 1 1   30   15   45 o   19.470   1.2930   17.040   2.0320   21.910   1.6010 -4.870000 2.586000 
1 1 1   30   15   46 o   21.770   1.1500   20.200   1.7280   23.340   1.5170 -3.141000 2.299000 
1 1 1   30   15   47 o   10.920   2.1100   11.760   2.9580   10.080   3.0110 1.689000 4.221000 
1 1 1   30   15   48 o   12.560   1.9630   13.130   2.7720   11.980   2.7810 1.152000 3.927000 
1 1 1   30   15   49 o   12.100   1.9780   11.300   2.9250   12.890   2.6640 -1.587000 3.956000 
1 1 1   30   15   50 o   20.490   1.2200   20.350   1.7440   20.630   1.7060 -0.2732000 2.439000 
1 1 1   30   15   51 o   16.160   1.5520   15.190   2.3590   17.120   2.0170 -1.922000 3.104000 
1 1 1   30   15   52 o   13.030   1.8290   13.450   2.5030   12.620   2.6680 0.8346000 3.658000 
1 1 1   30   15   53 o   14.280   1.7240   12.200   2.7220   16.370   2.1170 -4.166000 3.449000 
1 1 1   30   16    0 o   13.770   3.0170   13.770   3.0170   13.770   3.0170 0.000000 0.000000 
1 1 1   30   16    1 o   29.330   0.9824   30.090   1.3710   28.580   1.4070 1.510000 1.965000 
1 1 1   30   16    2 o  133.700   0.6680  133.600   0.9421  133.900   0.9473 -0.3182000 1.336000 
1 1 1   30   16    3 o   94.440   0.5592   94.260   0.7938   94.610   0.7880 -0.3485000 1.118000 
1 1 1   30   16    4 o   61.440   0.5585   61.060   0.7966   61.820   0.7831 -0.7657000 1.117000 
1 1 1   30   16    5 o   59.550   0.5716   59.630   0.8149   59.480   0.8018 0.1476000 1.143000 
1 1 1   30   16    6 o   51.020   0.6208   51.090   0.8865   50.950   0.8693 0.1404000 1.242000 
1 1 1   30   16    7 f   87.370   0.5527   87.120   0.7780   87.610   0.7852 -0.4806000 1.105000 
1 1 1   30   16    8 o   25.740   1.1670   25.820   1.5380   25.660   1.7560 0.1522000 2.334000 
1 1 1   30   16    9 o   35.400   0.8280   34.740   1.2290   36.050   1.1100 -1.314000 1.656000 
1 1 1   30   16   10 o   63.180   0.6104   62.110   0.9231   64.260   0.7990 -2.152000 1.221000 
1 1 1   30   16   11 o   87.250   0.6322   85.410   0.8896   89.090   0.8986 -3.682000 1.264000 
1 1 1   30   16   12 o   46.230   0.7621   47.260   1.0790   45.200   1.0760 2.058000 1.524000 
1 1 1   30   16   13 o   75.850   0.5744   76.560   0.7599   75.150   0.8617 1.414000 1.149000 
1 1 1   30   16   14 o   59.210   0.5517   58.860   0.7831   59.550   0.7774 -0.6864000 1.103000 
1 1 1   30   16   15 o   74.270   0.5252   74.320   0.7477   74.220   0.7377 0.1003000 1.050000 
1 1 1   30   16   16 f   16.520   1.5440   19.090   1.9260   13.940   2.4140 5.153000 3.088000 
1 1 1   30   16   17 f   43.070   0.6504   42.710   0.9524   43.420   0.8860 -0.7046000 1.301000 
1 1 1   30   16   18 o   78.720   0.5188   78.370   0.7413   79.080   0.7259 -0.7010000 1.038000 
1 1 1   30   16   19 o   55.840   0.5692   57.010   0.7949   54.670   0.8149 2.342000 1.138000 
1 1 1   30   16   20 o   62.220   0.5343   62.820   0.7775   61.630   0.7331 1.187000 1.069000 
1 1 1   30   16   21 o   66.090   0.5324   65.470   0.7548   66.710   0.7509 -1.249000 1.065000 
1 1 1   30   16   22 o   14.800   1.7900   14.570   2.6020   15.030   2.4600 -0.4582000 3.581000 
1 1 1   30   16   23 o   29.620   0.9404   30.320   1.2910   28.930   1.3670 1.395000 1.881000 
1 1 1   30   16   24 o   58.720   0.5625   58.610   0.7996   58.830   0.7915 -0.2246000 1.125000 
1 1 1   30   16   25 f   30.420   0.9082   29.750   1.3480   31.100   1.2170 -1.353000 1.816000 
1 1 1   30   16   26 o   74.700   0.5381   76.010   0.7723   73.390   0.7496 2.620000 1.076000 
1 1 1   30   16   27 o   10.160   2.1980   8.1760   3.2050   12.150   3.0080 -3.973000 4.395000 
1 1 1   30   16   28 f   46.120   0.6393   46.090   0.9483   46.140   0.8577 -0.4897000E-01 1.279000 
1 1 1   30   16   29 o   40.430   0.6969   39.800   1.0320   41.060   0.9364 -1.264000 1.394000 
1 1 1   30   16   30 o   36.200   0.7645   36.990   1.0990   35.400   1.0630 1.585000 1.529000 
1 1 1   30   16   31 o   25.160   1.1090   24.740   1.6380   25.580   1.4950 -0.8381000 2.218000 
1 1 1   30   16   32 o   10.450   2.3070   9.3650   3.3490   11.530   3.1740 -2.166000 4.614000 
1 1 1   30   16   33 o   17.350   1.6930   15.820   2.7310   18.880   2.0010 -3.065000 3.385000 
1 1 1   30   16   34 o   13.120   2.1120   17.130   2.5150   9.1040   3.3940 8.030000 4.224000 
1 1 1   30   16   35 o   23.850   1.2050   25.550   1.6100   22.150   1.7930 3.397000 2.409000 
1 1 1   30   16   36 o   35.030   0.9225   35.080   1.2430   34.970   1.3630 0.1124000 1.845000 
1 1 1   30   16   37 o   59.210   0.5996   59.180   0.8803   59.240   0.8142 -0.6236000E-01 1.199000 
1 1 1   30   16   38 o   28.340   1.0260   26.660   1.5640   30.020   1.3300 -3.358000 2.053000 
1 1 1   30   16   39 o   11.880   2.1000   8.6870   3.3360   15.070   2.5500 -6.381000 4.199000 
1 1 1   30   16   40 o   30.820   0.9893   29.650   1.5840   31.990   1.1850 -2.340000 1.979000 
1 1 1   30   16   41 o   45.000   0.7285   44.830   1.1170   45.180   0.9359 -0.3478000 1.457000 
1 1 1   30   16   42 o   33.850   0.9005   34.100   1.4150   33.590   1.1140 0.5165000 1.801000 
1 1 1   30   16   43 o   14.620   1.9480   16.730   2.1290   12.500   3.2630 4.237000 3.896000 
1 1 1   30   16   44 o   19.380   1.3250   17.270   2.0420   21.490   1.6880 -4.224000 2.650000 
1 1 1   30   16   45 o   35.090   0.7958   36.130   1.1660   34.050   1.0830 2.077000 1.592000 
1 1 1   30   16   46 o   17.110   1.6520   18.410   1.9150   15.810   2.6920 2.600000 3.304000 
1 1 1   30   16   47 o   6.9310   2.0470   6.3390   2.7750   7.5220   3.0110 -1.183000 4.095000 
1 1 1   30   16   48 o   9.0090   2.2030   9.2200   3.0600   8.7980   3.1690 0.4222000 4.405000 
1 1 1   30   16   49 o   10.510   2.0840   11.610   2.7780   9.4110   3.1080 2.194000 4.169000 
1 1 1   30   16   50 o   9.6750   2.1910   10.170   3.1190   9.1810   3.0780 0.9887000 4.382000 
1 1 1   30   16   51 o   7.8100   2.0510   9.4120   3.0560   6.2070   2.7370 3.205000 4.102000 
1 1 1   30   16   52 o   12.380   1.8210   11.220   2.8860   13.550   2.2210 -2.326000 3.642000 
1 1 1   30   16   53 o   6.3970   1.9740   6.1150   2.8220   6.6780   2.7610 -0.5625000 3.948000 
1 1 1   30   17    0 o   18.770   2.0800   18.770   2.0800   18.770   2.0800 0.000000 0.000000 
1 1 1   30   17    1 o   63.090   0.5669   62.810   0.7961   63.360   0.8073 -0.5474000 1.134000 
1 1 1   30   17    2 o  137.900   0.6848  138.600   0.9740  137.200   0.9630 1.460000 1.370000 
1 1 1   30   17    3 o   95.330   0.5590   94.640   0.7897   96.030   0.7915 -1.391000 1.118000 
1 1 1   30   17    4 o   44.380   0.6837   43.950   0.9623   44.810   0.9716 -0.8616000 1.367000 
1 1 1   30   17    5 o   22.750   1.2780   22.390   1.7470   23.110   1.8670 -0.7206000 2.557000 
1 1 1   30   17    6 o   89.110   0.5517   88.120   0.7735   90.100   0.7868 -1.973000 1.103000 
1 1 1   30   17    7 o  112.200   0.6862  112.300   0.9723  112.100   0.9684 0.2774000 1.372000 
1 1 1   30   17    8 o   76.920   0.5438   76.760   0.7669   77.080   0.7710 -0.3171000 1.088000 
1 1 1   30   17    9 o   78.040   0.5969   76.500   0.9067   79.580   0.7765 -3.086000 1.194000 
1 1 1   30   17   10 o   88.250   0.5870   88.710   0.8904   87.780   0.7652 0.9269000 1.174000 
1 1 1   30   17   11 o   67.060   0.5416   65.720   0.7851   68.400   0.7463 -2.681000 1.083000 
1 1 1   30   17   12 o   28.040   0.9395   28.800   1.3000   27.280   1.3560 1.520000 1.879000 
1 1 1   30   17   13 o   12.110   2.0210   14.780   2.5260   9.4490   3.1540 5.329000 4.041000 
1 1 1   30   17   14 o   19.680   1.2940   18.780   1.9780   20.580   1.6680 -1.803000 2.587000 
1 1 1   30   17   15 o   66.070   0.5210   65.360   0.7431   66.780   0.7304 -1.419000 1.042000 
1 1 1   30   17   16 f   18.420   1.4870   15.410   2.4780   21.440   1.6460 -6.030000 2.975000 
1 1 1   30   17   17 o   60.170   0.5432   59.670   0.7788   60.670   0.7575 -0.9926000 1.086000 
1 1 1   30   17   18 o  101.500   0.5602  101.600   0.7937  101.500   0.7907 0.5582000E-01 1.120000 
1 1 1   30   17   19 o   11.110   2.3380   9.7600   3.3790   12.460   3.2310 -2.697000 4.675000 
1 1 1   30   17   20 o   57.210   0.5965   57.820   0.8974   56.600   0.7860 1.226000 1.193000 
1 1 1   30   17   21 o   32.940   0.8019   33.270   1.1580   32.610   1.1100 0.6597000 1.604000 
1 1 1   30   17   22 o   34.260   0.7844   33.700   1.1550   34.830   1.0620 -1.121000 1.569000 
1 1 1   30   17   23 o   6.7870   2.0800   7.4080   3.1000   6.1660   2.7740 1.243000 4.160000 
1 1 1   30   17   24 o   59.860   0.5409   59.980   0.7831   59.740   0.7464 0.2348000 1.082000 
1 1 1   30   17   25 f   42.350   0.7170   43.030   0.9822   41.680   1.0450 1.349000 1.434000 
1 1 1   30   17   26 o   75.450   0.5405   75.540   0.7702   75.370   0.7584 0.1685000 1.081000 
1 1 1   30   17   27 o   53.850   0.6123   53.940   0.8848   53.770   0.8466 0.1741000 1.225000 
1 1 1   30   17   28 o   34.090   0.8519   33.450   1.2780   34.730   1.1260 -1.282000 1.704000 
1 1 1   30   17   29 o   45.380   0.6814   46.510   0.9899   44.250   0.9368 2.264000 1.363000 
1 1 1   30   17   30 o   29.940   1.0100   29.700   1.4140   30.170   1.4430 -0.4719000 2.020000 
1 1 1   30   17   31 o   18.130   1.5550   17.820   2.2930   18.450   2.1000 -0.6293000 3.109000 
1 1 1   30   17   32 o   37.560   0.7887   38.030   1.1260   37.090   1.1040 0.9394000 1.577000 
1 1 1   30   17   33 o   17.180   1.7180   15.560   2.7200   18.800   2.1010 -3.232000 3.437000 
1 1 1   30   17   34 o   40.720   0.7543   40.910   1.0920   40.520   1.0410 0.3932000 1.509000 
1 1 1   30   17   35 o   47.510   0.7604   47.760   1.0940   47.250   1.0570 0.5104000 1.521000 
1 1 1   30   17   36 o   31.910   0.8999   32.150   1.3110   31.680   1.2330 0.4711000 1.800000 
1 1 1   30   17   37 o   25.410   1.1520   25.520   1.6670   25.310   1.5910 0.2040000 2.304000 
1 1 1   30   17   38 o   19.160   1.6140   19.120   2.3090   19.210   2.2560 -0.8139000E-01 3.228000 
1 1 1   30   17   39 o   23.940   1.2300   24.010   1.8470   23.870   1.6240 0.1428000 2.460000 
1 1 1   30   17   40 o   17.380   1.7420   16.620   2.8360   18.130   2.0230 -1.503000 3.484000 
1 1 1   30   17   41 o   41.030   0.6930   39.690   0.9783   42.360   0.9818 -2.674000 1.386000 
1 1 1   30   17   42 o   28.650   1.0880   33.670   1.2800   23.620   1.7590 10.04000 2.175000 
1 1 1   30   17   43 o   31.920   0.8176   31.100   1.1800   32.740   1.1320 -1.634000 1.635000 
1 1 1   30   17   44 o   7.6780   2.0960   6.6720   2.8590   8.6840   3.0660 -2.011000 4.192000 
1 1 1   30   17   45 o   34.880   0.9345   38.060   1.3370   31.700   1.3060 6.365000 1.869000 
1 1 1   30   17   46 o   14.770   1.7400   14.440   2.4960   15.110   2.4240 -0.6742000 3.479000 
1 1 1   30   17   47 o   7.1900   2.0820   6.7320   2.8600   7.6480   3.0270 -0.9156000 4.164000 
1 1 1   30   17   48 o   12.300   2.1050   12.170   2.9180   12.430   3.0330 -0.2636000 4.209000 
1 1 1   30   17   49 o   10.420   2.1030   8.2340   3.0350   12.600   2.9120 -4.363000 4.206000 
1 1 1   30   17   50 o   7.6370   2.0840   7.3400   3.0010   7.9330   2.8910 -0.5928000 4.167000 
1 1 1   30   17   51 o   19.330   1.1800   19.860   1.7400   18.800   1.5940 1.056000 2.360000 
1 1 1   30   17   52 o   8.0470   2.0480   9.7590   3.0890   6.3360   2.6900 3.423000 4.096000 
1 1 1   30   18    0 o   67.110   0.8942   67.110   0.8942   67.110   0.8942 0.000000 0.000000 
1 1 1   30   18    1 o  108.500   0.5911  108.700   0.8328  108.300   0.8391 0.3471000 1.182000 
1 1 1   30   18    2 o   48.740   0.6896   49.190   0.9080   48.290   1.0380 0.9028000 1.379000 
1 1 1   30   18    3 o   75.870   0.6093   75.430   0.8620   76.310   0.8613 -0.8830000 1.219000 
1 1 1   30   18    4 o   62.160   0.6184   62.670   0.8133   61.640   0.9318 1.031000 1.237000 
1 1 1   30   18    5 o   18.460   1.5500   19.430   1.9590   17.490   2.4010 1.936000 3.099000 
1 1 1   30   18    6 o  124.400   0.8145  125.400   1.0420  123.400   1.2520 1.972000 1.629000 
1 1 1   30   18    7 f   25.900   1.1940   31.080   1.3050   20.710   2.0000 10.38000 2.388000 
1 1 1   30   18    8 o   77.230   0.5345   77.440   0.7534   77.010   0.7583 0.4313000 1.069000 
1 1 1   30   18    9 o   63.750   0.5435   62.780   0.7693   64.720   0.7678 -1.941000 1.087000 
1 1 1   30   18   10 o   70.580   0.5304   70.680   0.7588   70.470   0.7414 0.2048000 1.061000 
1 1 1   30   18   11 o   97.840   0.6069   99.000   0.9265   96.680   0.7843 2.320000 1.214000 
1 1 1   30   18   12 o   22.960   1.1610   22.450   1.6840   23.480   1.5980 -1.032000 2.321000 
1 1 1   30   18   13 o   30.930   0.8629   29.840   1.2820   32.020   1.1560 -2.183000 1.726000 
1 1 1   30   18   14 o   16.730   1.5310   18.220   2.0520   15.240   2.2740 2.977000 3.063000 
1 1 1   30   18   15 o   60.850   0.5795   61.980   0.8814   59.720   0.7527 2.253000 1.159000 
1 1 1   30   18   16 o   28.200   0.9356   29.590   1.2790   26.810   1.3660 2.783000 1.871000 
1 1 1   30   18   17 o   70.160   0.5225   70.210   0.7411   70.110   0.7368 0.9547000E-01 1.045000 
1 1 1   30   18   18 o   41.720   0.7120   44.370   0.8746   39.070   1.1240 5.300000 1.424000 
1 1 1   30   18   19 o   71.710   0.5186   71.240   0.7423   72.180   0.7245 -0.9468000 1.037000 
1 1 1   30   18   20 o   47.860   0.6253   48.390   0.8957   47.330   0.8726 1.056000 1.251000 
1 1 1   30   18   21 o   21.600   1.3580   22.270   1.8670   20.940   1.9710 1.331000 2.715000 
1 1 1   30   18   22 o   39.430   0.7031   39.100   1.0250   39.760   0.9630 -0.6622000 1.406000 
1 1 1   30   18   23 o   29.590   0.9981   29.860   1.3500   29.320   1.4710 0.5437000 1.996000 
1 1 1   30   18   24 o   39.520   0.7698   39.980   1.1870   39.060   0.9811 0.9186000 1.540000 
1 1 1   30   18   25 f   33.850   0.8158   33.230   1.1790   34.470   1.1280 -1.240000 1.632000 
1 1 1   30   18   26 o   6.0020   1.9360   6.7590   2.9560   5.2440   2.4990 1.515000 3.871000 
1 1 1   30   18   27 o   95.290   0.5671   95.400   0.8133   95.180   0.7906 0.2171000 1.134000 
1 1 1   30   18   28 o   56.670   0.6000   57.090   0.8533   56.250   0.8436 0.8421000 1.200000 
1 1 1   30   18   29 o   37.630   0.7819   37.530   1.1570   37.740   1.0520 -0.2137000 1.564000 
1 1 1   30   18   30 o   32.090   0.9022   32.770   1.3250   31.410   1.2250 1.356000 1.804000 
1 1 1   30   18   31 o   29.770   0.9913   30.110   1.4500   29.430   1.3520 0.6747000 1.983000 
1 1 1   30   18   32 o   11.400   2.5670   9.9910   3.7150   12.800   3.5440 -2.813000 5.135000 
1 1 1   30   18   33 o   7.6850   2.2480   7.2150   3.1270   8.1550   3.2300 -0.9393000 4.496000 
1 1 1   30   18   34 o   42.090   0.8523   42.730   1.2320   41.450   1.1780 1.289000 1.705000 
1 1 1   30   18   35 o   32.110   1.0760   31.080   1.6140   33.130   1.4250 -2.045000 2.153000 
1 1 1   30   18   36 o   19.820   1.6000   20.330   2.4480   19.300   2.0600 1.022000 3.199000 
1 1 1   30   18   37 o   29.170   1.1250   27.220   1.7720   31.120   1.3850 -3.900000 2.250000 
1 1 1   30   18   38 o   16.070   1.9060   18.710   2.5260   13.440   2.8550 5.270000 3.812000 
1 1 1   30   18   39 o   17.500   1.4930   17.280   2.0890   17.720   2.1330 -0.4419000 2.986000 
1 1 1   30   18   40 o   9.2630   2.1190   7.1000   2.9490   11.430   3.0440 -4.326000 4.238000 
1 1 1   30   18   41 o   23.340   1.2410   23.190   1.8910   23.480   1.6100 -0.2842000 2.483000 
1 1 1   30   18   42 o   8.9660   3.3670  ?   ?    8.9660   3.3670      ?      ? 
1 1 1   30   18   43 o   28.650   0.8766   28.270   1.2570   29.020   1.2220 -0.7531000 1.753000 
1 1 1   30   18   44 o   9.2970   2.2780   11.260   3.3410   7.3360   3.0970 3.922000 4.556000 
1 1 1   30   18   45 o   8.9900   1.8850   5.3580   2.5140   12.620   2.8100 -7.263000 3.770000 
1 1 1   30   18   46 o   20.410   1.2490   20.310   1.7670   20.510   1.7670 -0.2032000 2.499000 
1 1 1   30   18   47 o   7.5870   2.1460   8.1250   3.1100   7.0490   2.9580 1.076000 4.292000 
1 1 1   30   18   48 o   5.8620   1.8620   7.6240   3.1140   4.0990   2.0420 3.525000 3.724000 
1 1 1   30   18   49 o   7.8790   2.0560   10.090   3.1850   5.6670   2.6000 4.424000 4.112000 
1 1 1   30   18   50 f   7.1370   2.0650   7.3900   3.0160   6.8830   2.8220 0.5071000 4.130000 
1 1 1   30   18   51 o   16.130   1.4920   16.180   2.1260   16.080   2.0940 0.1027000 2.984000 
1 1 1   30   18   52 o   7.8540   2.1520   7.8420   3.0780   7.8650   3.0090 -0.2392000E-01 4.304000 
1 1 1   30   19    0 o   53.160   0.9041   53.160   0.9041   53.160   0.9041 0.000000 0.000000 
1 1 1   30   19    1 o   67.240   0.5883   67.810   0.8843   66.660   0.7763 1.146000 1.177000 
1 1 1   30   19    2 o   58.110   0.6549   58.250   0.9425   57.970   0.9094 0.2741000 1.310000 
1 1 1   30   19    3 o   51.040   0.6832   51.630   0.8756   50.440   1.0490 1.190000 1.366000 
1 1 1   30   19    4 f   30.880   0.9486   31.360   1.3370   30.390   1.3460 0.9689000 1.897000 
1 1 1   30   19    5 o   71.980   0.5494   71.410   0.7681   72.560   0.7858 -1.148000 1.099000 
1 1 1   30   19    6 o  114.200   0.6037  114.500   0.8560  113.900   0.8515 0.6409000 1.207000 
1 1 1   30   19    7 o   10.510   2.2650   11.560   3.1590   9.4710   3.2480 2.086000 4.531000 
1 1 1   30   19    8 o   65.070   0.5412   64.700   0.7559   65.450   0.7746 -0.7539000 1.082000 
1 1 1   30   19    9 o   34.120   0.7918   34.780   1.0830   33.460   1.1550 1.324000 1.584000 
1 1 1   30   19   10 f   94.840   0.5522   94.370   0.7749   95.320   0.7869 -0.9497000 1.104000 
1 1 1   30   19   11 o   17.980   1.6070   21.470   1.8500   14.480   2.6280 6.990000 3.214000 
1 1 1   30   19   12 o   63.040   0.5472   63.440   0.7806   62.630   0.7669 0.8074000 1.094000 
1 1 1   30   19   13 o  128.300   0.6438  129.200   0.9192  127.300   0.9017 1.882000 1.288000 
1 1 1   30   19   14 o   30.070   0.8715   31.040   1.2560   29.090   1.2090 1.951000 1.743000 
1 1 1   30   19   15 o   43.140   0.6484   42.620   0.9638   43.660   0.8676 -1.040000 1.297000 
1 1 1   30   19   16 o   78.090   0.5687   79.570   0.8681   76.600   0.7350 2.969000 1.137000 
1 1 1   30   19   17 o   69.480   0.5280   69.300   0.7576   69.660   0.7357 -0.3588000 1.056000 
1 1 1   30   19   18 o   49.420   0.5954   49.640   0.8592   49.190   0.8245 0.4594000 1.191000 
1 1 1   30   19   19 o   44.940   0.6299   45.960   0.8805   43.930   0.9009 2.028000 1.260000 
1 1 1   30   19   20 o   19.740   1.2910   19.810   1.8770   19.680   1.7730 0.1286000 2.582000 
1 1 1   30   19   21 o   49.710   0.6134   50.570   0.8473   48.840   0.8872 1.732000 1.227000 
1 1 1   30   19   22 f   84.510   0.5393   84.760   0.7704   84.260   0.7548 0.5015000 1.079000 
1 1 1   30   19   23 o   11.690   2.0080   16.540   2.7630   6.8330   2.9150 9.708000 4.017000 
1 1 1   30   19   24 o   31.110   0.9148   29.360   1.3740   32.860   1.2080 -3.498000 1.830000 
1 1 1   30   19   25 o   68.510   0.5377   68.490   0.7651   68.530   0.7557 -0.3279000E-01 1.075000 
1 1 1   30   19   26 o   24.560   1.1750   25.110   1.7040   24.000   1.6180 1.110000 2.350000 
1 1 1   30   19   27 o   57.440   0.5797   58.220   0.8400   56.650   0.7991 1.563000 1.159000 
1 1 1   30   19   28 o   42.380   0.7211   42.080   1.0670   42.680   0.9703 -0.6035000 1.442000 
1 1 1   30   19   29 o   48.480   0.6714   49.140   0.9720   47.830   0.9264 1.311000 1.343000 
1 1 1   30   19   30 o   35.830   0.8228   35.100   1.1960   36.550   1.1300 -1.448000 1.646000 
1 1 1   30   19   31 o   22.670   1.2470   24.670   1.6660   20.660   1.8570 4.013000 2.495000 
1 1 1   30   19   32 o   16.120   2.0800   15.700   3.2680   16.550   2.5760 -0.8477000 4.161000 
1 1 1   30   19   33 o   22.280   1.4240   21.930   2.2790   22.640   1.7090 -0.7052000 2.849000 
1 1 1   30   19   34 o   34.850   0.9162   35.120   1.4050   34.580   1.1770 0.5383000 1.832000 
1 1 1   30   19   35 o   35.050   0.9120   34.990   1.4020   35.100   1.1660 -0.1125000 1.824000 
1 1 1   30   19   36 o   37.230   0.8563   37.820   1.2730   36.640   1.1450 1.176000 1.713000 
1 1 1   30   19   37 o   21.890   1.4240   24.890   1.5270   18.890   2.4040 5.999000 2.848000 
1 1 1   30   19   38 o   29.890   0.9092   28.700   1.3310   31.070   1.2380 -2.363000 1.818000 
1 1 1   30   19   39 o   13.860   1.9610   13.810   2.7820   13.910   2.7640 -0.9548000E-01 3.922000 
1 1 1   30   19   40 o   17.700   1.4560   17.870   1.9940   17.520   2.1230 0.3521000 2.912000 
1 1 1   30   19   41 o   17.170   1.9700   22.040   1.9580   12.300   3.4180 9.734000 3.940000 
1 1 1   30   19   42 o   13.500   1.8890   10.650   3.0800   16.350   2.1880 -5.697000 3.778000 
1 1 1   30   19   43 o   7.9350   2.0990   6.2100   2.7850   9.6600   3.1410 -3.450000 4.198000 
1 1 1   30   19   44 o   14.760   1.9930   14.480   2.8770   15.050   2.7600 -0.5698000 3.986000 
1 1 1   30   19   45 o   15.370   1.6340   15.790   2.2620   14.960   2.3580 0.8248000 3.267000 
1 1 1   30   19   46 o   16.470   1.4600   17.710   2.0620   15.230   2.0670 2.482000 2.919000 
1 1 1   30   19   47 o   20.800   1.1480   21.320   1.6450   20.270   1.6020 1.055000 2.297000 
1 1 1   30   19   48 o   14.980   1.7120   14.360   2.6830   15.600   2.1280 -1.236000 3.424000 
1 1 1   30   19   49 o   10.850   2.1920   9.3230   3.1710   12.370   3.0270 -3.047000 4.384000 
1 1 1   30   19   50 o   7.7290   2.1170   7.0760   2.9060   8.3820   3.0800 -1.306000 4.235000 
1 1 1   30   19   51 o   19.420   1.2610   18.190   1.9310   20.640   1.6230 -2.448000 2.523000 
1 1 1   30   20    0 o   24.280   1.6110   24.280   1.6110   24.280   1.6110 0.000000 0.000000 
1 1 1   30   20    1 o   31.250   0.8932   32.680   1.1910   29.820   1.3310 2.858000 1.786000 
1 1 1   30   20    2 o   83.660   0.5434   83.700   0.7684   83.630   0.7685 0.6505000E-01 1.087000 
1 1 1   30   20    3 o   18.520   1.4920   19.400   1.9990   17.640   2.2150 1.760000 2.984000 
1 1 1   30   20    4 o   79.750   0.5490   80.010   0.7811   79.480   0.7716 0.5276000 1.098000 
1 1 1   30   20    5 o   29.630   1.0410   30.770   1.2800   28.490   1.6410 2.279000 2.081000 
1 1 1   30   20    6 o  122.500   0.6300  122.600   0.8894  122.500   0.8924 0.1374000 1.260000 
1 1 1   30   20    7 o   32.160   0.8717   32.190   1.2490   32.130   1.2160 0.5807000E-01 1.743000 
1 1 1   30   20    8 o   47.520   0.6168   47.620   0.8725   47.420   0.8722 0.1963000 1.234000 
1 1 1   30   20    9 o   62.430   0.5448   61.860   0.7664   63.000   0.7745 -1.135000 1.090000 
1 1 1   30   20   10 o   78.570   0.5390   79.390   0.7626   77.750   0.7619 1.640000 1.078000 
1 1 1   30   20   11 o   35.790   0.8035   36.330   1.1550   35.250   1.1170 1.081000 1.607000 
1 1 1   30   20   12 o   47.660   0.6205   47.670   0.9055   47.650   0.8484 0.2439000E-01 1.241000 
1 1 1   30   20   13 o   45.430   0.6323   45.840   0.9124   45.030   0.8755 0.8091000 1.265000 
1 1 1   30   20   14 o   32.520   0.8015   33.050   1.1780   32.000   1.0870 1.050000 1.603000 
1 1 1   30   20   15 o   61.550   0.5748   61.150   0.8834   61.960   0.7357 -0.8066000 1.150000 
1 1 1   30   20   16 o   50.400   0.6019   51.160   0.8885   49.640   0.8123 1.526000 1.204000 
1 1 1   30   20   17 o  100.100   0.5599   99.840   0.7911  100.300   0.7924 -0.4281000 1.120000 
1 1 1   30   20   18 o   39.360   0.7666   39.800   1.1840   38.920   0.9742 0.8822000 1.533000 
1 1 1   30   20   19 o   28.960   0.8939   29.530   1.2240   28.390   1.3030 1.134000 1.788000 
1 1 1   30   20   20 o   11.060   2.3420   10.280   3.2870   11.840   3.3370 -1.563000 4.684000 
1 1 1   30   20   21 o   55.890   0.6299   55.780   0.9473   56.000   0.8303 -0.2238000 1.260000 
1 1 1   30   20   22 o   59.140   0.6587   58.380   0.9581   59.900   0.9041 -1.523000 1.317000 
1 1 1   30   20   23 o   45.350   0.6586   46.470   0.9595   44.240   0.9023 2.229000 1.317000 
1 1 1   30   20   24 o   26.660   1.0450   27.620   1.4540   25.710   1.5010 1.904000 2.090000 
1 1 1   30   20   25 o   38.540   0.7527   38.900   1.0850   38.180   1.0440 0.7164000 1.505000 
1 1 1   30   20   26 o   44.520   0.6758   44.240   0.9775   44.800   0.9336 -0.5672000 1.352000 
1 1 1   30   20   27 o   17.780   1.5660   17.640   2.3300   17.930   2.0910 -0.2805000 3.131000 
1 1 1   30   20   28 o   38.360   0.7719   37.390   1.1470   39.330   1.0340 -1.945000 1.544000 
1 1 1   30   20   29 o   12.050   2.0640   15.790   2.6050   8.3110   3.2010 7.478000 4.127000 
1 1 1   30   20   30 f   22.650   1.2590   22.930   1.8060   22.370   1.7550 0.5616000 2.518000 
1 1 1   30   20   31 o   25.560   1.2000   25.340   1.5980   25.780   1.7920 -0.4385000 2.401000 
1 1 1   30   20   32 o   8.9080   2.3160   7.1620   3.1910   10.650   3.3570 -3.492000 4.632000 
1 1 1   30   20   33 o   47.850   0.7429   46.100   1.1500   49.600   0.9405 -3.499000 1.486000 
1 1 1   30   20   34 o   28.510   1.1320   29.510   1.6940   27.500   1.5020 2.007000 2.264000 
1 1 1   30   20   35 o   64.870   0.5736   65.060   0.8070   64.690   0.8155 0.3750000 1.147000 
1 1 1   30   20   36 f   21.530   1.3330   21.490   1.8720   21.570   1.8990 -0.7588000E-01 2.667000 
1 1 1   30   20   37 o   12.940   2.0450   9.6460   3.2740   16.220   2.4520 -6.578000 4.090000 
1 1 1   30   20   38 o   30.990   0.8866   30.130   1.2640   31.860   1.2440 -1.726000 1.773000 
1 1 1   30   20   39 o   12.670   2.0440   10.690   3.1750   14.660   2.5740 -3.967000 4.087000 
1 1 1   30   20   40 o   28.000   0.9442   28.700   1.2620   27.300   1.4050 1.405000 1.888000 
1 1 1   30   20   41 o   21.910   1.1950   21.570   1.6970   22.260   1.6820 -0.6975000 2.390000 
1 1 1   30   20   42 o   39.650   0.6939   39.640   0.9728   39.670   0.9897 -0.2691000E-01 1.388000 
1 1 1   30   20   43 o   26.050   1.3300   34.760   1.6840   17.340   2.0590 17.42000 2.660000 
1 1 1   30   20   44 o   22.070   1.0840   21.850   1.6420   22.290   1.4160 -0.4429000 2.168000 
1 1 1   30   20   45 o   28.290   0.8774   30.240   1.2480   26.340   1.2340 3.903000 1.755000 
1 1 1   30   20   46 o   13.060   1.8500   15.310   2.4510   10.820   2.7710 4.490000 3.700000 
1 1 1   30   20   47 o   20.860   1.3170   21.240   1.6440   20.480   2.0570 0.7548000 2.633000 
1 1 1   30   20   48 o   16.460   1.6410   15.610   2.4870   17.310   2.1410 -1.702000 3.281000 
1 1 1   30   20   49 o   7.9190   2.1410   9.5610   3.2210   6.2780   2.8220 3.283000 4.283000 
1 1 1   30   20   50 f   10.430   2.1580   9.0330   3.1740   11.840   2.9250 -2.803000 4.316000 
1 1 1   30   20   51 o   13.200   1.9650   12.830   2.8500   13.580   2.7070 -0.7506000 3.931000 
1 1 1   30   21    0 o   7.0800   2.9940   7.0800   2.9940   7.0800   2.9940 0.000000 0.000000 
1 1 1   30   21    1 o   26.740   1.0210   26.090   1.4650   27.390   1.4240 -1.303000 2.043000 
1 1 1   30   21    2 o   63.370   0.5647   63.900   0.7907   62.840   0.8064 1.058000 1.129000 
1 1 1   30   21    3 o   86.450   0.5468   86.070   0.7810   86.830   0.7654 -0.7621000 1.094000 
1 1 1   30   21    4 f   57.850   0.5899   57.850   0.8531   57.860   0.8150 -0.9953000E-02 1.180000 
1 1 1   30   21    5 o   91.000   0.5515   90.610   0.7817   91.400   0.7782 -0.7894000 1.103000 
1 1 1   30   21    6 o  108.000   0.5889  107.800   0.8298  108.200   0.8358 -0.3891000 1.178000 
1 1 1   30   21    7 o  123.500   0.6340  122.700   0.8949  124.200   0.8985 -1.474000 1.268000 
1 1 1   30   21    8 o   44.820   0.6836   45.430   0.9588   44.210   0.9747 1.225000 1.367000 
1 1 1   30   21    9 o   72.390   0.5405   71.170   0.7604   73.610   0.7682 -2.437000 1.081000 
1 1 1   30   21   10 o   51.890   0.6054   51.590   0.8547   52.200   0.8577 -0.6064000 1.211000 
1 1 1   30   21   11 o   93.880   0.5522   93.720   0.7772   94.030   0.7847 -0.3154000 1.104000 
1 1 1   30   21   12 o   63.640   0.5514   63.470   0.7870   63.810   0.7725 -0.3364000 1.103000 
1 1 1   30   21   13 o   36.570   0.7476   37.970   1.0800   35.180   1.0340 2.789000 1.495000 
1 1 1   30   21   14 o   45.950   0.6576   45.190   1.0170   46.700   0.8344 -1.505000 1.315000 
1 1 1   30   21   15 o   77.080   0.5243   77.070   0.7450   77.080   0.7380 -0.8659000E-02 1.049000 
1 1 1   30   21   16 o   18.650   1.3990   17.940   2.1450   19.360   1.7970 -1.422000 2.799000 
1 1 1   30   21   17 o   67.280   0.5230   67.930   0.7496   66.630   0.7296 1.298000 1.046000 
1 1 1   30   21   18 o   17.030   1.5320   17.160   2.1970   16.900   2.1360 0.2645000 3.064000 
1 1 1   30   21   19 o   20.180   1.6100   17.930   2.3650   22.420   2.1850 -4.496000 3.220000 
1 1 1   30   21   20 o   48.390   0.8241   46.680   1.0850   50.100   1.2410 -3.420000 1.648000 
1 1 1   30   21   21 o   38.600   0.9505   43.330   1.4080   33.870   1.2770 9.455000 1.901000 
1 1 1   30   21   22 o   81.690   0.5400   81.120   0.7656   82.260   0.7617 -1.138000 1.080000 
1 1 1   30   21   23 o   27.330   1.0510   26.600   1.5340   28.070   1.4380 -1.466000 2.102000 
1 1 1   30   21   24 o   35.850   0.8107   35.840   1.1900   35.850   1.1010 -0.1712000E-01 1.621000 
1 1 1   30   21   25 o   41.270   0.7223   42.260   1.0370   40.290   1.0060 1.969000 1.445000 
1 1 1   30   21   26 o   14.000   2.0250   14.580   2.8400   13.430   2.8880 1.152000 4.050000 
1 1 1   30   21   27 o   54.500   0.6080   54.010   0.8513   54.980   0.8682 -0.9678000 1.216000 
1 1 1   30   21   28 o   37.880   0.7618   38.100   1.0810   37.660   1.0730 0.4489000 1.524000 
1 1 1   30   21   29 o   49.170   0.6894   49.500   1.0180   48.830   0.9304 0.6671000 1.379000 
1 1 1   30   21   30 o   32.780   1.0140   31.010   1.5180   34.560   1.3440 -3.552000 2.027000 
1 1 1   30   21   31 o   9.3370   2.3770   11.020   3.5700   7.6580   3.1410 3.359000 4.755000 
1 1 1   30   21   32 o   48.240   0.6438   46.570   0.9143   49.910   0.9066 -3.334000 1.288000 
1 1 1   30   21   33 o   57.210   0.6534   56.980   0.8432   57.430   0.9983 -0.4552000 1.307000 
1 1 1   30   21   34 o   49.010   0.6466   50.160   0.8968   47.870   0.9318 2.289000 1.293000 
1 1 1   30   21   35 o   47.910   0.6657   48.690   0.9198   47.130   0.9626 1.565000 1.331000 
1 1 1   30   21   36 o   20.670   1.3760   20.430   1.9860   20.900   1.9050 -0.4757000 2.752000 
1 1 1   30   21   37 o   8.9390   2.2850   9.0140   3.2160   8.8640   3.2460 0.1502000 4.570000 
1 1 1   30   21   38 o   17.330   1.5940   16.960   2.2820   17.700   2.2270 -0.7370000 3.189000 
1 1 1   30   21   39 o   23.830   1.1200   22.990   1.6560   24.670   1.5080 -1.681000 2.240000 
1 1 1   30   21   40 o   23.610   1.1180   24.780   1.5040   22.440   1.6550 2.342000 2.236000 
1 1 1   30   21   41 o   12.140   1.9360   10.200   3.1510   14.080   2.2520 -3.882000 3.873000 
1 1 1   30   21   42 o   25.140   0.9783   25.750   1.4130   24.520   1.3540 1.221000 1.957000 
1 1 1   30   21   43 o   6.8510   1.8700   4.7470   2.3070   8.9560   2.9440 -4.208000 3.740000 
1 1 1   30   21   44 o   21.400   1.2140   21.220   1.6890   21.580   1.7440 -0.3574000 2.428000 
1 1 1   30   21   45 o   15.040   1.8070   16.590   2.3210   13.500   2.7710 3.092000 3.615000 
1 1 1   30   21   46 o   21.950   1.4630   21.920   2.1700   21.980   1.9630 -0.5750000E-01 2.926000 
1 1 1   30   21   47 o   19.980   1.3420   18.580   1.9790   21.390   1.8130 -2.808000 2.683000 
1 1 1   30   21   48 o   18.540   1.4760   17.260   2.2390   19.820   1.9250 -2.558000 2.952000 
1 1 1   30   21   49 f   9.9470   2.2450   10.780   3.1620   9.1140   3.1870 1.666000 4.490000 
1 1 1   30   21   50 o   23.610   1.0870   24.390   1.5060   22.840   1.5670 1.545000 2.173000 
1 1 1   30   22    0 o   8.6970   3.2790   8.6970   3.2790   8.6970   3.2790 0.000000 0.000000 
1 1 1   30   22    1 o   53.340   0.5977   53.660   0.8288   53.020   0.8614 0.6370000 1.195000 
1 1 1   30   22    2 o   48.730   0.6253   48.860   0.8787   48.590   0.8897 0.2722000 1.251000 
1 1 1   30   22    3 o   61.800   0.5729   62.570   0.8055   61.030   0.8150 1.546000 1.146000 
1 1 1   30   22    4 o   18.380   1.4810   16.100   2.2980   20.660   1.8690 -4.561000 2.962000 
1 1 1   30   22    5 o   22.790   1.2360   20.550   1.9340   25.020   1.5410 -4.469000 2.473000 
1 1 1   30   22    6 o   93.790   0.5579   94.660   0.8012   92.910   0.7767 1.755000 1.116000 
1 1 1   30   22    7 o   91.120   0.5451   90.970   0.7715   91.280   0.7702 -0.3144000 1.090000 
1 1 1   30   22    8 o   93.480   0.5562   92.530   0.7822   94.420   0.7911 -1.898000 1.112000 
1 1 1   30   22    9 o   31.210   0.8879   30.380   1.3100   32.050   1.1990 -1.670000 1.776000 
1 1 1   30   22   10 o   43.390   0.7031   42.910   0.9433   43.860   1.0430 -0.9462000 1.406000 
1 1 1   30   22   11 o   93.880   0.5941   93.120   0.7792   94.630   0.8971 -1.509000 1.188000 
1 1 1   30   22   12 o   46.590   0.6427   46.290   0.9096   46.890   0.9083 -0.5929000 1.285000 
1 1 1   30   22   13 o   28.710   0.9549   28.600   1.3550   28.810   1.3450 -0.2109000 1.910000 
1 1 1   30   22   14 o   28.530   0.9466   28.210   1.4000   28.840   1.2740 -0.6310000 1.893000 
1 1 1   30   22   15 o   41.870   0.6916   41.820   0.9952   41.920   0.9607 -0.1036000 1.383000 
1 1 1   30   22   16 o   35.560   0.7980   35.650   1.0830   35.460   1.1720 0.1963000 1.596000 
1 1 1   30   22   17 o   74.890   0.5380   74.890   0.7755   74.890   0.7460 -0.1266000E-02 1.076000 
1 1 1   30   22   18 o   21.850   1.1600   24.070   1.5300   19.640   1.7450 4.422000 2.320000 
1 1 1   30   22   19 o   74.660   0.5454   74.950   0.7852   74.370   0.7570 0.5771000 1.091000 
1 1 1   30   22   20 o   31.970   0.8625   31.310   1.2180   32.640   1.2210 -1.331000 1.725000 
1 1 1   30   22   21 o   19.350   1.4430   19.550   2.0230   19.160   2.0580 0.3857000 2.886000 
1 1 1   30   22   22 o   62.850   0.5605   64.010   0.7933   61.690   0.7919 2.318000 1.121000 
1 1 1   30   22   23 o   73.930   0.5563   74.490   0.7895   73.380   0.7839 1.111000 1.113000 
1 1 1   30   22   24 o   12.980   2.1360   13.680   2.9130   12.270   3.1230 1.407000 4.271000 
1 1 1   30   22   25 o   36.100   0.8172   36.210   1.1830   35.990   1.1270 0.2290000 1.634000 
1 1 1   30   22   26 o   29.530   0.9639   28.580   1.4040   30.480   1.3220 -1.897000 1.928000 
1 1 1   30   22   27 o   42.920   0.7732   42.860   1.1640   42.970   1.0180 -0.1159000 1.546000 
1 1 1   30   22   28 o   40.390   0.8134   40.740   1.2230   40.040   1.0730 0.7027000 1.627000 
1 1 1   30   22   29 o   27.250   1.1810   27.700   1.4610   26.790   1.8570 0.9090000 2.363000 
1 1 1   30   22   30 o   28.010   1.0270   29.930   1.3630   26.100   1.5360 3.826000 2.053000 
1 1 1   30   22   31 o   21.010   1.3850   21.940   1.8360   20.090   2.0750 1.844000 2.770000 
1 1 1   30   22   32 o   53.280   0.6322   53.940   0.8719   52.610   0.9159 1.327000 1.264000 
1 1 1   30   22   33 o   50.330   0.6449   49.410   0.9117   51.250   0.9125 -1.840000 1.290000 
1 1 1   30   22   34 o   16.640   1.7160   16.730   2.3720   16.550   2.4820 0.1748000 3.433000 
1 1 1   30   22   35 o   14.150   2.0110   16.250   2.4470   12.050   3.1910 4.202000 4.021000 
1 1 1   30   22   36 o   9.0340   2.2160   7.3210   3.0370   10.750   3.2270 -3.426000 4.431000 
1 1 1   30   22   37 o   10.490   2.1810   8.3190   3.1020   12.670   3.0670 -4.349000 4.362000 
1 1 1   30   22   38 f   23.070   1.0490   22.380   1.5980   23.760   1.3600 -1.381000 2.099000 
1 1 1   30   22   39 o   29.890   0.9313   30.730   1.4340   29.050   1.1890 1.676000 1.863000 
1 1 1   30   22   40 o   8.9500   2.1740   8.3610   3.1630   9.5380   2.9830 -1.177000 4.348000 
1 1 1   30   22   41 o   7.5370   2.0250   5.8940   2.7060   9.1790   3.0130 -3.285000 4.050000 
1 1 1   30   22   42 o   24.870   1.0450   23.880   1.5070   25.860   1.4470 -1.980000 2.089000 
1 1 1   30   22   43 o   12.400   2.0020   10.550   3.1430   14.240   2.4810 -3.695000 4.004000 
1 1 1   30   22   44 o   8.0200   2.2150   8.9140   3.2390   7.1250   3.0230 1.789000 4.431000 
1 1 1   30   22   45 o   9.9570   3.5710   9.9570   3.5710  ?   ?       ?      ? 
1 1 1   30   22   46 o   10.920   2.3800   12.490   3.5490   9.3530   3.1730 3.135000 4.760000 
1 1 1   30   22   47 o   15.240   1.7730   15.180   2.5470   15.310   2.4680 -0.1323000 3.547000 
1 1 1   30   22   48 o   12.570   2.1020   13.330   2.8680   11.810   3.0750 1.513000 4.205000 
1 1 1   30   22   49 o   7.9840   2.1600   9.0740   3.1690   6.8940   2.9340 2.181000 4.319000 
1 1 1   30   22   50 f   22.860   1.1470   22.840   1.6080   22.870   1.6370 -0.3681000E-01 2.295000 
1 1 1   30   23    0 o   59.320   0.7888   59.320   0.7888   59.320   0.7888 0.000000 0.000000 
1 1 1   30   23    1 o   15.090   1.9340   16.830   2.5530   13.350   2.9060 3.479000 3.868000 
1 1 1   30   23    2 o   47.110   0.6602   46.730   0.9507   47.500   0.9162 -0.7659000 1.320000 
1 1 1   30   23    3 o   28.010   0.9995   27.130   1.4870   28.890   1.3360 -1.763000 1.999000 
1 1 1   30   23    4 o   61.650   0.5737   61.510   0.8274   61.780   0.7950 -0.2746000 1.147000 
1 1 1   30   23    5 o   48.320   0.6482   48.530   0.9074   48.110   0.9258 0.4213000 1.296000 
1 1 1   30   23    6 o   23.420   1.1750   24.460   1.6100   22.380   1.7110 2.076000 2.349000 
1 1 1   30   23    7 o   19.710   1.5030   20.910   2.0380   18.500   2.2090 2.408000 3.006000 
1 1 1   30   23    8 o   70.090   0.7185   67.740   0.9201   72.430   1.1040 -4.688000 1.437000 
1 1 1   30   23    9 o   41.500   0.7097   40.370   1.0510   42.620   0.9540 -2.242000 1.419000 
1 1 1   30   23   10 o   24.090   1.2130   25.670   1.6400   22.510   1.7870 3.152000 2.425000 
1 1 1   30   23   11 o   86.540   0.5510   87.410   0.7873   85.670   0.7712 1.736000 1.102000 
1 1 1   30   23   12 o   38.690   0.7231   38.820   1.0270   38.560   1.0180 0.2549000 1.446000 
1 1 1   30   23   13 o   21.410   1.2440   19.970   1.8750   22.860   1.6360 -2.896000 2.488000 
1 1 1   30   23   14 o   56.760   0.5960   56.630   0.7885   56.890   0.8939 -0.2623000 1.192000 
1 1 1   30   23   15 o   5.9850   1.9260   6.3650   2.8230   5.6060   2.6200 0.7588000 3.852000 
1 1 1   30   23   16 o   26.600   1.1450   24.600   1.7330   28.610   1.4980 -4.013000 2.290000 
1 1 1   30   23   17 o   27.690   0.9570   28.300   1.3600   27.070   1.3470 1.227000 1.914000 
1 1 1   30   23   18 o   43.810   0.7392   44.380   1.1190   43.250   0.9661 1.122000 1.478000 
1 1 1   30   23   19 o   88.280   0.5451   86.840   0.7657   89.730   0.7762 -2.897000 1.090000 
1 1 1   30   23   20 o   47.090   0.6598   47.230   0.9247   46.950   0.9415 0.2741000 1.320000 
1 1 1   30   23   21 o   20.040   1.3610   21.810   1.7670   18.280   2.0700 3.529000 2.722000 
1 1 1   30   23   22 o   54.490   0.6133   53.960   0.8781   55.010   0.8564 -1.051000 1.227000 
1 1 1   30   23   23 o   29.090   0.9814   30.220   1.3720   27.960   1.4030 2.267000 1.963000 
1 1 1   30   23   24 o   56.040   0.6347   56.700   0.9583   55.380   0.8324 1.322000 1.269000 
1 1 1   30   23   25 f   39.150   0.8425   37.640   1.2950   40.660   1.0780 -3.022000 1.685000 
1 1 1   30   23   26 o   21.480   1.2560   22.800   1.6910   20.160   1.8580 2.640000 2.513000 
1 1 1   30   23   27 o   6.8940   2.0740   7.9330   3.1360   5.8540   2.7160 2.079000 4.149000 
1 1 1   30   23   28 o   47.060   0.7345   46.520   0.9472   47.610   1.1230 -1.093000 1.469000 
1 1 1   30   23   29 o   21.190   1.3490   21.410   1.8390   20.970   1.9750 0.4375000 2.699000 
1 1 1   30   23   30 o   34.860   0.8489   36.470   1.1500   33.240   1.2490 3.229000 1.698000 
1 1 1   30   23   31 o   54.540   0.6199   54.430   0.8735   54.640   0.8798 -0.2158000 1.240000 
1 1 1   30   23   32 o   20.080   1.4590   21.710   1.8330   18.450   2.2710 3.263000 2.919000 
1 1 1   30   23   33 o   16.290   1.8090   18.910   1.9900   13.670   3.0220 5.245000 3.618000 
1 1 1   30   23   34 o   40.590   0.9186   42.570   0.9814   38.600   1.5530 3.969000 1.837000 
1 1 1   30   23   35 o   7.2990   2.1100   7.2800   3.0370   7.3170   2.9290 -0.3769000E-01 4.219000 
1 1 1   30   23   36 o   14.730   1.7330   14.960   2.5170   14.500   2.3830 0.4658000 3.466000 
1 1 1   30   23   37 o   7.3510   2.1330   8.0520   3.1660   6.6490   2.8580 1.403000 4.265000 
1 1 1   30   23   38 o   8.5610   2.1860   8.6280   3.1450   8.4940   3.0380 0.1334000 4.373000 
1 1 1   30   23   39 o   15.230   1.7060   14.710   2.5430   15.750   2.2760 -1.035000 3.412000 
1 1 1   30   23   40 o   26.640   1.0250   28.300   1.4060   24.980   1.4920 3.315000 2.050000 
1 1 1   30   23   41 o   15.660   1.7410   17.460   2.3590   13.860   2.5610 3.594000 3.482000 
1 1 1   30   23   42 o   38.990   0.7254   39.350   1.0460   38.640   1.0050 0.7097000 1.451000 
1 1 1   30   23   43 o   10.010   2.2300   9.4100   3.2250   10.620   3.0820 -1.209000 4.461000 
1 1 1   30   23   44 o   16.670   1.7870   16.450   2.6140   16.900   2.4370 -0.4539000 3.574000 
1 1 1   30   23   45 o   18.060   2.1890   14.600   3.3760   21.520   2.7860 -6.911000 4.377000 
1 1 1   30   23   46 o   10.580   2.2530   12.100   3.1330   9.0700   3.2380 3.028000 4.505000 
1 1 1   30   23   47 f   20.340   1.3570   22.250   1.7710   18.420   2.0570 3.825000 2.714000 
1 1 1   30   23   48 o   11.130   2.1620   11.540   3.0380   10.710   3.0770 0.8245000 4.324000 
1 1 1   30   23   49 o   6.6510   1.9770   5.5760   2.5640   7.7260   3.0090 -2.150000 3.954000 
1 1 1   30   24    0 o   36.330   1.1990   36.330   1.1990   36.330   1.1990 0.000000 0.000000 
1 1 1   30   24    1 o   27.750   1.0990   26.680   1.7140   28.810   1.3740 -2.127000 2.197000 
1 1 1   30   24    2 o   82.800   0.7962   93.850   1.1840   71.750   1.0650 22.10000 1.592000 
1 1 1   30   24    3 o   22.450   1.6430   25.270   1.7410   19.630   2.7870 5.638000 3.286000 
1 1 1   30   24    4 o   68.100   0.7363   70.600   1.1700   65.600   0.8943 5.001000 1.473000 
1 1 1   30   24    5 o   43.360   0.6938   44.610   0.9327   42.100   1.0270 2.512000 1.388000 
1 1 1   30   24    6 o   24.160   1.2960   28.290   1.4380   20.030   2.1570 8.252000 2.592000 
1 1 1   30   24    7 o   61.620   0.5610   61.980   0.7868   61.260   0.7999 0.7191000 1.122000 
1 1 1   30   24    8 o   78.520   0.5504   78.710   0.7695   78.340   0.7872 0.3771000 1.101000 
1 1 1   30   24    9 o   27.430   1.0240   27.710   1.4480   27.150   1.4480 0.5661000 2.048000 
1 1 1   30   24   10 o   18.920   1.4610   17.560   2.2470   20.280   1.8670 -2.724000 2.922000 
1 1 1   30   24   11 o   46.440   0.6609   45.920   0.9197   46.960   0.9494 -1.038000 1.322000 
1 1 1   30   24   12 o   8.9180   2.2680   7.7430   3.1330   10.090   3.2780 -2.351000 4.535000 
1 1 1   30   24   13 o   37.160   0.7768   36.710   1.1280   37.600   1.0680 -0.8877000 1.554000 
1 1 1   30   24   14 o   71.010   0.5925   71.460   0.9042   70.560   0.7658 0.8954000 1.185000 
1 1 1   30   24   15 o   29.380   0.9416   28.080   1.4130   30.670   1.2450 -2.590000 1.883000 
1 1 1   30   24   16 o   74.350   0.5527   74.150   0.7946   74.550   0.7686 -0.3991000 1.105000 
1 1 1   30   24   17 o   42.880   0.7816   41.290   1.0230   44.470   1.1820 -3.176000 1.563000 
1 1 1   30   24   18 o   8.3290   2.2420   8.6670   3.2110   7.9900   3.1300 0.6766000 4.484000 
1 1 1   30   24   19 o   50.420   0.6094   50.750   0.8448   50.090   0.8785 0.6669000 1.219000 
1 1 1   30   24   20 o   33.160   0.9121   34.100   1.3950   32.220   1.1760 1.882000 1.824000 
1 1 1   30   24   21 o   54.150   0.6521   53.670   0.9890   54.630   0.8501 -0.9577000 1.304000 
1 1 1   30   24   22 o   31.700   1.0120   30.890   1.5970   32.510   1.2440 -1.621000 2.024000 
1 1 1   30   24   23 o   86.330   0.5510   85.430   0.7729   87.240   0.7854 -1.803000 1.102000 
1 1 1   30   24   24 o   41.800   0.7363   41.050   1.0190   42.560   1.0630 -1.513000 1.473000 
1 1 1   30   24   25 o   31.750   0.8903   31.820   1.2470   31.670   1.2710 0.1482000 1.781000 
1 1 1   30   24   26 o   12.250   2.2470   13.300   3.0570   11.200   3.2950 2.101000 4.495000 
1 1 1   30   24   27 o   27.580   1.0520   26.510   1.4880   28.660   1.4870 -2.148000 2.103000 
1 1 1   30   24   28 o   79.320   0.5614   79.090   0.7898   79.550   0.7982 -0.4599000 1.123000 
1 1 1   30   24   29 o   29.900   0.9779   30.550   1.3330   29.260   1.4310 1.296000 1.956000 
1 1 1   30   24   30 o   22.710   1.2540   20.400   1.9320   25.010   1.5980 -4.608000 2.507000 
1 1 1   30   24   31 o   33.700   0.8068   33.920   1.2030   33.480   1.0750 0.4411000 1.614000 
1 1 1   30   24   32 o   34.060   0.8036   34.780   1.1800   33.340   1.0910 1.444000 1.607000 
1 1 1   30   24   33 o   30.850   1.3070   41.380   1.4230   20.330   2.1920 21.05000 2.614000 
1 1 1   30   24   34 o   50.620   0.5867   50.360   0.8591   50.880   0.7992 -0.5254000 1.173000 
1 1 1   30   24   35 o   9.8020   2.2830   10.250   3.2420   9.3540   3.2160 0.8966000 4.567000 
1 1 1   30   24   36 f   7.9900   2.2100   8.1750   3.1640   7.8040   3.0870 0.3706000 4.421000 
1 1 1   30   24   37 o   8.0000   2.1980   8.9970   3.2280   7.0040   2.9840 1.993000 4.396000 
1 1 1   30   24   38 o   7.1760   2.0800   5.9360   2.7160   8.4160   3.1500 -2.480000 4.159000 
1 1 1   30   24   39 o   21.090   1.2750   20.460   1.8310   21.720   1.7740 -1.255000 2.549000 
1 1 1   30   24   40 o   10.420   2.2980   10.690   3.2170   10.160   3.2830 0.5233000 4.596000 
1 1 1   30   24   41 o   23.030   1.1680   22.070   1.7750   23.990   1.5180 -1.918000 2.336000 
1 1 1   30   24   42 o   21.980   1.1850   21.030   1.7950   22.940   1.5480 -1.918000 2.370000 
1 1 1   30   24   43 o   22.850   1.2010   21.990   1.7850   23.710   1.6080 -1.721000 2.403000 
1 1 1   30   24   44 f   9.1580   2.5890   9.6780   3.7550   8.6370   3.5660 1.041000 5.178000 
1 1 1   30   24   45 o   16.530   1.8830   14.910   3.0080   18.140   2.2670 -3.229000 3.767000 
1 1 1   30   24   46 o   10.960   2.2520   11.500   3.1420   10.420   3.2280 1.077000 4.505000 
1 1 1   30   24   47 f   22.630   1.1710   24.520   1.5040   20.740   1.7950 3.771000 2.342000 
1 1 1   30   24   48 o   13.510   1.8790   12.590   2.8430   14.440   2.4570 -1.852000 3.758000 
1 1 1   30   24   49 o   11.590   2.1230   10.030   3.1520   13.160   2.8430 -3.130000 4.245000 
1 1 1   30   25    0 o   20.590   2.0030   20.590   2.0030   20.590   2.0030 0.000000 0.000000 
1 1 1   30   25    1 o   76.130   0.5565   75.480   0.7907   76.770   0.7833 -1.287000 1.113000 
1 1 1   30   25    2 o   70.880   0.5541   71.320   0.7812   70.440   0.7861 0.8824000 1.108000 
1 1 1   30   25    3 o   25.020   1.1580   24.100   1.6800   25.940   1.5930 -1.845000 2.315000 
1 1 1   30   25    4 o   38.810   0.7738   38.640   1.0500   38.980   1.1370 -0.3459000 1.548000 
1 1 1   30   25    5 o   67.980   0.5496   67.460   0.7866   68.500   0.7678 -1.039000 1.099000 
1 1 1   30   25    6 o   16.350   1.7720   19.030   2.1230   13.680   2.8360 5.355000 3.543000 
1 1 1   30   25    7 o   30.760   0.9177   29.860   1.3680   31.660   1.2240 -1.802000 1.835000 
1 1 1   30   25    8 o   45.870   0.7191   45.590   0.9685   46.150   1.0630 -0.5548000 1.438000 
1 1 1   30   25    9 o   54.190   0.6125   54.150   0.8918   54.220   0.8398 -0.6398000E-01 1.225000 
1 1 1   30   25   10 o   14.880   1.9770   13.530   3.0780   16.220   2.4830 -2.686000 3.955000 
1 1 1   30   25   11 o   40.090   0.8447   41.000   1.2090   39.180   1.1800 1.816000 1.689000 
1 1 1   30   25   12 o   23.800   1.2120   25.160   1.5150   22.450   1.8930 2.703000 2.425000 
1 1 1   30   25   13 o   24.650   1.1130   24.850   1.5500   24.450   1.5980 0.3967000 2.226000 
1 1 1   30   25   14 f   30.910   0.9317   30.850   1.3480   30.960   1.2860 -0.1140000 1.863000 
1 1 1   30   25   15 o   31.950   0.8693   31.590   1.2740   32.300   1.1830 -0.7096000 1.739000 
1 1 1   30   25   16 o   34.000   0.8893   34.090   1.3360   33.920   1.1740 0.1627000 1.779000 
1 1 1   30   25   17 o   14.980   2.0070   14.550   3.1410   15.420   2.5000 -0.8727000 4.015000 
1 1 1   30   25   18 o   25.300   1.1610   25.370   1.7730   25.220   1.5000 0.1503000 2.322000 
1 1 1   30   25   19 o   19.270   1.3940   18.070   2.0640   20.470   1.8740 -2.406000 2.788000 
1 1 1   30   25   20 o   62.800   0.5675   62.160   0.7992   63.430   0.8061 -1.270000 1.135000 
1 1 1   30   25   21 o   8.6620   2.2780   8.1020   3.0990   9.2230   3.3390 -1.121000 4.556000 
1 1 1   30   25   22 o   41.760   0.8460   41.460   1.1610   42.070   1.2310 -0.6092000 1.692000 
1 1 1   30   25   23 f   39.820   0.7584   39.600   1.0970   40.040   1.0480 -0.4414000 1.517000 
1 1 1   30   25   24 o   54.850   0.6094   53.810   0.8507   55.890   0.8729 -2.080000 1.219000 
1 1 1   30   25   25 o   17.220   1.7550   16.480   2.6040   17.960   2.3550 -1.482000 3.510000 
1 1 1   30   25   26 o   9.2490   2.6320   8.8900   3.4930   9.6070   3.9390 -0.7178000 5.264000 
1 1 1   30   25   27 o   6.3090   2.0020   6.7630   2.9860   5.8560   2.6680 0.9069000 4.005000 
1 1 1   30   25   28 o   21.560   1.3160   21.620   2.0810   21.500   1.6140 0.1224000 2.633000 
1 1 1   30   25   29 o   36.870   0.7651   36.410   1.1770   37.320   0.9772 -0.9029000 1.530000 
1 1 1   30   25   30 o   19.890   1.3810   19.650   2.1270   20.130   1.7630 -0.4826000 2.763000 
1 1 1   30   25   31 o   23.980   1.1670   23.410   1.7270   24.550   1.5700 -1.136000 2.334000 
1 1 1   30   25   32 o   26.570   1.1760   28.380   1.4360   24.760   1.8640 3.623000 2.353000 
1 1 1   30   25   33 o   28.720   0.9854   29.250   1.3660   28.190   1.4200 1.066000 1.971000 
1 1 1   30   25   34 o   9.1610   2.3060   9.4300   3.2670   8.8920   3.2550 0.5376000 4.611000 
1 1 1   30   25   35 o   11.420   2.2090   10.630   3.1970   12.200   3.0500 -1.571000 4.419000 
1 1 1   30   25   36 o   6.1600   1.9520   5.2870   2.5190   7.0330   2.9830 -1.746000 3.905000 
1 1 1   30   25   37 o   15.650   1.7770   17.080   2.2510   14.220   2.7490 2.866000 3.553000 
1 1 1   30   25   38 o   21.870   1.2390   18.430   1.9770   25.320   1.4930 -6.892000 2.477000 
1 1 1   30   25   39 o   30.810   0.9250   30.370   1.3620   31.260   1.2520 -0.8866000 1.850000 
1 1 1   30   25   40 o   19.030   1.5600   21.240   2.0250   16.820   2.3730 4.421000 3.119000 
1 1 1   30   25   41 o   19.760   1.3380   19.550   1.8960   19.960   1.8870 -0.4045000 2.675000 
1 1 1   30   25   42 o   6.7640   2.0790   6.6290   2.9120   6.8980   2.9690 -0.2690000 4.159000 
1 1 1   30   25   43 o   31.110   1.0910   31.860   1.5140   30.370   1.5720 1.485000 2.183000 
1 1 1   30   25   44 o   19.360   2.0260   23.250   2.3050   15.470   3.3320 7.772000 4.051000 
1 1 1   30   25   45 o   19.340   1.5170   18.530   2.2550   20.140   2.0290 -1.610000 3.034000 
1 1 1   30   25   46 o   12.330   2.1610   10.750   3.2250   13.910   2.8770 -3.161000 4.321000 
1 1 1   30   25   47 f   23.140   1.1210   22.580   1.6690   23.690   1.4960 -1.115000 2.241000 
1 1 1   30   25   48 o   15.470   1.6650   14.400   2.4910   16.540   2.2100 -2.143000 3.330000 
1 1 1   30   26    0 o   6.6780   3.0000   6.6780   3.0000   6.6780   3.0000 0.000000 0.000000 
1 1 1   30   26    1 o   60.150   0.5871   59.800   0.8167   60.500   0.8436 -0.7089000 1.174000 
1 1 1   30   26    2 o   68.500   0.5587   68.640   0.7938   68.360   0.7863 0.2752000 1.117000 
1 1 1   30   26    3 o   53.200   0.6378   53.560   0.9103   52.850   0.8935 0.7046000 1.276000 
1 1 1   30   26    4 o   33.010   0.9006   32.360   1.2450   33.660   1.3020 -1.298000 1.801000 
1 1 1   30   26    5 o   68.530   0.6192   68.400   0.9459   68.670   0.7994 -0.2734000 1.238000 
1 1 1   30   26    6 o   47.320   0.7372   47.190   0.9266   47.460   1.1470 -0.2678000 1.474000 
1 1 1   30   26    7 o   61.810   0.5820   62.680   0.8094   60.930   0.8365 1.758000 1.164000 
1 1 1   30   26    8 o   12.230   2.6980   13.450   3.7250   11.010   3.9050 2.445000 5.396000 
1 1 1   30   26    9 o   23.440   1.1720   25.340   1.5130   21.550   1.7900 3.790000 2.344000 
1 1 1   30   26   10 o   33.780   0.8749   33.840   1.2110   33.710   1.2630 0.1297000 1.750000 
1 1 1   30   26   11 o   28.330   1.1380   28.270   1.6910   28.400   1.5240 -0.1251000 2.277000 
1 1 1   30   26   12 o   25.910   1.2310   27.620   1.6420   24.200   1.8330 3.414000 2.461000 
1 1 1   30   26   13 o   18.040   1.5560   20.220   1.8200   15.870   2.5240 4.354000 3.112000 
1 1 1   30   26   14 o   7.7230   2.0150   10.520   3.2370   4.9260   2.4000 5.594000 4.029000 
1 1 1   30   26   15 o   80.040   0.5350   80.110   0.7436   79.970   0.7693 0.1436000 1.070000 
1 1 1   30   26   16 o   8.9150   2.1970   8.9630   3.0920   8.8660   3.1220 0.9761000E-01 4.394000 
1 1 1   30   26   17 o   52.720   0.5879   53.070   0.8356   52.380   0.8273 0.6850000 1.176000 
1 1 1   30   26   18 o   12.640   2.0330   11.630   3.0340   13.650   2.7070 -2.017000 4.067000 
1 1 1   30   26   19 o   62.740   0.5632   63.610   0.7843   61.870   0.8086 1.741000 1.126000 
1 1 1   30   26   20 o   31.430   0.9011   32.200   1.2370   30.670   1.3100 1.530000 1.802000 
1 1 1   30   26   21 o   25.720   1.0970   25.050   1.5130   26.400   1.5880 -1.353000 2.194000 
1 1 1   30   26   22 f   8.6920   2.2380   8.4830   3.2430   8.9010   3.0830 -0.4184000 4.475000 
1 1 1   30   26   23 o   26.460   1.0960   25.060   1.7150   27.860   1.3640 -2.794000 2.191000 
1 1 1   30   26   24 o   51.190   0.6114   51.940   0.8910   50.430   0.8375 1.516000 1.223000 
1 1 1   30   26   25 o   33.060   0.8437   33.100   1.2310   33.030   1.1540 0.6450000E-01 1.687000 
1 1 1   30   26   26 o   56.210   0.6203   56.990   0.8858   55.430   0.8685 1.567000 1.241000 
1 1 1   30   26   27 o   30.700   0.9965   30.560   1.5200   30.840   1.2890 -0.2799000 1.993000 
1 1 1   30   26   28 o   26.700   1.0460   27.060   1.4610   26.350   1.4970 0.7092000 2.092000 
1 1 1   30   26   29 o   46.910   0.6594   46.500   0.9489   47.320   0.9157 -0.8185000 1.319000 
1 1 1   30   26   30 o   21.590   1.3010   22.750   1.7840   20.430   1.8950 2.322000 2.603000 
1 1 1   30   26   31 o   50.770   0.6918   50.650   0.9222   50.900   1.0320 -0.2505000 1.384000 
1 1 1   30   26   32 f   7.7040   2.2110   8.0970   3.2020   7.3110   3.0480 0.7863000 4.421000 
1 1 1   30   26   33 o   8.8380   2.2960   9.6120   3.3180   8.0640   3.1740 1.548000 4.592000 
1 1 1   30   26   34 o   12.550   2.1110   13.180   2.8870   11.920   3.0790 1.267000 4.221000 
1 1 1   30   26   35 o   12.250   2.1750   13.200   2.9070   11.300   3.2360 1.899000 4.350000 
1 1 1   30   26   36 o   13.010   1.9070   18.480   2.1740   7.5470   3.1340 10.94000 3.814000 
1 1 1   30   26   37 o   33.270   0.8606   31.990   1.2870   34.550   1.1430 -2.565000 1.721000 
1 1 1   30   26   38 o   29.360   0.9797   28.460   1.4250   30.260   1.3450 -1.803000 1.959000 
1 1 1   30   26   39 o   25.560   1.1080   26.810   1.5140   24.300   1.6190 2.502000 2.217000 
1 1 1   30   26   40 o   19.080   1.4290   17.950   2.1340   20.220   1.9030 -2.269000 2.859000 
1 1 1   30   26   41 o   6.5300   1.9900   5.4160   2.5500   7.6450   3.0550 -2.229000 3.980000 
1 1 1   30   26   42 o   29.490   0.9524   28.840   1.3380   30.140   1.3560 -1.297000 1.905000 
1 1 1   30   26   43 o   18.280   1.5230   18.000   2.1940   18.560   2.1140 -0.5582000 3.046000 
1 1 1   30   26   44 o   16.530   1.6640   15.870   2.4460   17.200   2.2550 -1.331000 3.327000 
1 1 1   30   26   45 o   21.890   1.2600   22.320   1.7240   21.460   1.8390 0.8545000 2.521000 
1 1 1   30   26   46 f   8.8020   2.2370   7.6390   3.1040   9.9650   3.2220 -2.326000 4.475000 
1 1 1   30   26   47 o   18.880   1.4040   19.680   1.8960   18.080   2.0720 1.597000 2.809000 
1 1 1   30   27    0 o   32.160   1.9630   32.160   1.9630   32.160   1.9630 0.000000 0.000000 
1 1 1   30   27    1 o   61.570   0.7688   59.990   0.9531   63.160   1.2070 -3.168000 1.538000 
1 1 1   30   27    2 o   45.700   1.0020   43.470   1.4910   47.940   1.3390 -4.468000 2.004000 
1 1 1   30   27    3 o   25.220   1.6130   29.360   1.9210   21.080   2.5920 8.279000 3.227000 
1 1 1   30   27    4 o   46.830   0.7986   45.980   1.1340   47.680   1.1250 -1.707000 1.597000 
1 1 1   30   27    5 o   50.870   0.8242   51.350   1.2420   50.400   1.0840 0.9494000 1.648000 
1 1 1   30   27    6 o   16.590   2.1890   18.060   2.3010   15.120   3.7250 2.934000 4.378000 
1 1 1   30   27    7 o   73.790   0.5445   74.830   0.7543   72.750   0.7855 2.083000 1.089000 
1 1 1   30   27    8 o   34.990   0.8261   34.300   1.1460   35.680   1.1900 -1.384000 1.652000 
1 1 1   30   27    9 o   34.590   0.8767   34.690   1.3110   34.480   1.1650 0.2053000 1.753000 
1 1 1   30   27   10 o   35.250   0.8061   36.330   1.0900   34.160   1.1880 2.165000 1.612000 
1 1 1   30   27   11 o   24.800   1.0860   24.880   1.4720   24.710   1.5970 0.1741000 2.172000 
1 1 1   30   27   12 o   14.560   1.9130   15.840   2.4700   13.280   2.9220 2.556000 3.826000 
1 1 1   30   27   13 o   31.450   0.9057   32.210   1.2140   30.690   1.3440 1.516000 1.811000 
1 1 1   30   27   14 o   13.680   1.9220   12.500   2.9970   14.860   2.4070 -2.352000 3.844000 
1 1 1   30   27   15 o   31.780   0.7927   32.540   1.1740   31.030   1.0650 1.512000 1.585000 
1 1 1   30   27   16 f   48.720   0.5898   47.940   0.8941   49.490   0.7696 -1.548000 1.180000 
1 1 1   30   27   17 o   38.180   0.6926   38.030   1.0360   38.330   0.9193 -0.3009000 1.385000 
1 1 1   30   27   18 o   10.380   2.1030   13.300   2.9990   7.4510   2.9490 5.848000 4.206000 
1 1 1   30   27   19 o   81.970   0.5461   82.120   0.7769   81.830   0.7675 0.2864000 1.092000 
1 1 1   30   27   20 o   14.770   1.9160   14.950   2.7430   14.590   2.6760 0.3699000 3.833000 
1 1 1   30   27   21 o   45.050   0.6960   45.310   0.9786   44.800   0.9900 0.5095000 1.392000 
1 1 1   30   27   22 o   25.610   1.1130   26.520   1.5460   24.690   1.6000 1.825000 2.225000 
1 1 1   30   27   23 o   46.660   0.6783   46.260   0.9756   47.060   0.9424 -0.8065000 1.357000 
1 1 1   30   27   24 f   16.250   1.8320   16.070   2.5940   16.430   2.5870 -0.3657000 3.664000 
1 1 1   30   27   25 o   68.130   0.5754   67.130   0.8137   69.130   0.8138 -2.000000 1.151000 
1 1 1   30   27   26 o   14.290   2.2120   13.700   3.4300   14.880   2.7930 -1.179000 4.423000 
1 1 1   30   27   27 o   26.170   1.0910   26.580   1.5340   25.760   1.5520 0.8183000 2.182000 
1 1 1   30   27   28 o   30.330   0.9508   29.470   1.3990   31.180   1.2880 -1.711000 1.902000 
1 1 1   30   27   29 o   39.100   0.7595   39.300   1.0840   38.910   1.0640 0.3885000 1.519000 
1 1 1   30   27   30 o   51.560   0.7149   52.520   1.0710   50.600   0.9470 1.927000 1.430000 
1 1 1   30   27   31 o   32.310   0.9020   32.480   1.2530   32.130   1.2980 0.3494000 1.804000 
1 1 1   30   27   32 o   26.710   1.0440   27.220   1.4620   26.190   1.4910 1.030000 2.088000 
1 1 1   30   27   33 o   17.490   1.5810   18.060   2.1980   16.920   2.2730 1.145000 3.161000 
1 1 1   30   27   34 o   36.820   0.8346   37.680   1.2460   35.960   1.1100 1.714000 1.669000 
1 1 1   30   27   35 o   25.390   1.4360   31.120   1.7710   19.660   2.2620 11.46000 2.873000 
1 1 1   30   27   36 o   16.760   1.6780   18.240   2.1590   15.280   2.5710 2.963000 3.357000 
1 1 1   30   27   37 o   6.9520   2.1220   7.4030   3.1050   6.5000   2.8920 0.9035000 4.243000 
1 1 1   30   27   38 o   19.540   1.7230   19.160   2.7280   19.910   2.1050 -0.7489000 3.445000 
1 1 1   30   27   39 o   15.980   1.6980   14.810   2.5990   17.150   2.1850 -2.337000 3.395000 
1 1 1   30   27   40 o   5.5340   1.8250   6.2240   2.7860   4.8450   2.3590 1.379000 3.651000 
1 1 1   30   27   41 o   7.7510   2.0590   9.6410   3.1260   5.8620   2.6800 3.779000 4.117000 
1 1 1   30   27   42 o   17.640   1.9360   15.080   3.1450   20.190   2.2580 -5.118000 3.872000 
1 1 1   30   27   43 o   7.8230   2.3140   7.0930   3.1750   8.5540   3.3670 -1.461000 4.628000 
1 1 1   30   27   44 o   11.060   2.2290   10.930   3.1970   11.190   3.1070 -0.2649000 4.458000 
1 1 1   30   27   45 o   17.840   1.5370   16.490   2.3420   19.190   1.9920 -2.696000 3.075000 
1 1 1   30   27   46 o   14.650   1.8560   13.930   2.7630   15.360   2.4790 -1.431000 3.712000 
1 1 1   30   27   47 o   8.4620   2.2480   8.0600   3.1450   8.8630   3.2140 -0.8028000 4.497000 
1 1 1   30   28    0 o   32.590   1.5310   32.590   1.5310   32.590   1.5310 0.000000 0.000000 
1 1 1   30   28    1 o   30.220   0.9670   29.590   1.3920   30.850   1.3430 -1.260000 1.934000 
1 1 1   30   28    2 o   28.900   0.9991   29.020   1.4460   28.780   1.3790 0.2424000 1.998000 
1 1 1   30   28    3 o   33.490   0.9110   32.880   1.3700   34.100   1.2010 -1.214000 1.822000 
1 1 1   30   28    4 o   20.810   1.4930   23.320   1.7980   18.300   2.3850 5.026000 2.987000 
1 1 1   30   28    5 o   62.980   0.5640   63.760   0.7928   62.200   0.8025 1.554000 1.128000 
1 1 1   30   28    6 o   28.170   1.0170   28.800   1.3780   27.530   1.4970 1.269000 2.035000 
1 1 1   30   28    7 o   66.450   0.5507   66.520   0.7697   66.380   0.7877 0.1423000 1.101000 
1 1 1   30   28    8 o   43.050   0.7191   42.770   0.9973   43.330   1.0360 -0.5606000 1.438000 
1 1 1   30   28    9 o   33.180   0.8674   33.600   1.2090   32.770   1.2440 0.8321000 1.735000 
1 1 1   30   28   10 o   12.370   2.2850   12.070   3.0030   12.680   3.4460 -0.6077000 4.571000 
1 1 1   30   28   11 o   8.6190   2.2550   9.4130   3.2110   7.8240   3.1690 1.589000 4.511000 
1 1 1   30   28   12 o   39.850   0.7402   39.860   1.0650   39.840   1.0280 0.1987000E-01 1.480000 
1 1 1   30   28   13 o   50.450   0.6418   50.340   0.9089   50.550   0.9065 -0.2108000 1.284000 
1 1 1   30   28   14 f   19.040   1.3910   18.250   2.0610   19.840   1.8690 -1.595000 2.782000 
1 1 1   30   28   15 o   18.670   1.4740   20.540   1.8220   16.800   2.3170 3.740000 2.947000 
1 1 1   30   28   16 o   28.010   0.9923   26.850   1.5170   29.170   1.2800 -2.320000 1.985000 
1 1 1   30   28   17 o   32.790   0.8227   32.790   1.2000   32.790   1.1260 -0.6664000E-02 1.645000 
1 1 1   30   28   18 o   43.960   0.6916   44.240   0.9980   43.690   0.9578 0.5475000 1.383000 
1 1 1   30   28   19 o   53.120   0.6183   53.040   0.8863   53.200   0.8624 -0.1574000 1.237000 
1 1 1   30   28   20 o   22.040   1.2920   24.570   1.6810   19.510   1.9620 5.056000 2.583000 
1 1 1   30   28   21 o   42.450   0.7441   43.640   1.0450   41.250   1.0590 2.392000 1.488000 
1 1 1   30   28   22 o   19.350   1.4590   21.150   1.8940   17.550   2.2190 3.604000 2.918000 
1 1 1   30   28   23 o   45.970   0.6762   46.240   0.9671   45.690   0.9453 0.5495000 1.352000 
1 1 1   30   28   24 o   25.720   1.1870   26.020   1.6410   25.420   1.7170 0.6038000 2.375000 
1 1 1   30   28   25 o   54.150   0.6192   54.380   0.8549   53.910   0.8959 0.4666000 1.238000 
1 1 1   30   28   26 o   20.490   1.3670   22.110   1.8130   18.870   2.0470 3.234000 2.735000 
1 1 1   30   28   27 f   20.430   1.3880   20.720   1.9520   20.140   1.9740 0.5841000 2.776000 
1 1 1   30   28   28 o   23.660   1.2100   22.870   1.7650   24.450   1.6550 -1.587000 2.419000 
1 1 1   30   28   29 o   29.080   0.9950   29.160   1.4000   29.000   1.4140 0.1668000 1.990000 
1 1 1   30   28   30 o   31.680   0.9307   31.220   1.3640   32.150   1.2670 -0.9287000 1.861000 
1 1 1   30   28   31 o   21.730   1.3000   20.100   1.9630   23.350   1.7060 -3.253000 2.601000 
1 1 1   30   28   32 o   29.080   0.9925   28.950   1.4000   29.220   1.4070 -0.2627000 1.985000 
1 1 1   30   28   33 o   24.720   1.1400   24.010   1.6760   25.420   1.5440 -1.408000 2.279000 
1 1 1   30   28   34 o   22.570   1.2030   21.400   1.7790   23.730   1.6200 -2.330000 2.406000 
1 1 1   30   28   35 o   12.140   2.1330   14.320   2.7540   9.9660   3.2580 4.354000 4.266000 
1 1 1   30   28   36 o   19.540   1.4490   18.830   2.1750   20.260   1.9150 -1.430000 2.898000 
1 1 1   30   28   37 o   19.620   1.6670   22.370   2.0650   16.870   2.6170 5.494000 3.333000 
1 1 1   30   28   38 o   15.520   1.7640   15.610   2.5060   15.420   2.4830 0.1936000 3.528000 
1 1 1   30   28   39 o   14.830   1.8510   13.120   2.8990   16.530   2.3030 -3.405000 3.703000 
1 1 1   30   28   40 f   9.0390   2.2260   9.2940   3.1610   8.7840   3.1350 0.5099000 4.452000 
1 1 1   30   28   41 o   9.6410   2.4010   9.4100   3.3920   9.8720   3.3990 -0.4615000 4.802000 
1 1 1   30   28   42 o   27.400   1.1460   28.080   1.4730   26.730   1.7550 1.346000 2.291000 
1 1 1   30   28   43 o   8.5940   2.0880   11.520   3.2360   5.6650   2.6400 5.857000 4.176000 
1 1 1   30   28   44 f   17.910   1.5670   16.360   2.3270   19.460   2.0990 -3.101000 3.134000 
1 1 1   30   28   45 o   9.6790   2.2820   8.7350   3.2510   10.620   3.2030 -1.887000 4.564000 
1 1 1   30   28   46 o   12.150   2.1140   10.260   3.1870   14.050   2.7790 -3.790000 4.228000 
1 1 1   30   29    0 o   52.230   0.8901   52.230   0.8901   52.230   0.8901 0.000000 0.000000 
1 1 1   30   29    1 o   37.920   0.7903   38.770   1.0930   37.060   1.1420 1.703000 1.581000 
1 1 1   30   29    2 o   35.030   0.8476   36.060   1.1210   33.990   1.2710 2.072000 1.695000 
1 1 1   30   29    3 o   69.040   0.5577   69.500   0.7884   68.590   0.7890 0.9096000 1.115000 
1 1 1   30   29    4 o   16.940   1.6870   18.840   2.1620   15.040   2.5910 3.803000 3.375000 
1 1 1   30   29    5 f   52.460   0.6328   52.390   0.9141   52.530   0.8752 -0.1376000 1.266000 
1 1 1   30   29    6 o   35.360   0.8427   34.640   1.2430   36.090   1.1380 -1.445000 1.685000 
1 1 1   30   29    7 f   42.230   0.7138   41.340   1.0250   43.130   0.9934 -1.786000 1.428000 
1 1 1   30   29    8 o   37.850   0.7629   36.760   1.0790   38.940   1.0790 -2.188000 1.526000 
1 1 1   30   29    9 o   64.630   0.5665   64.590   0.7963   64.680   0.8060 -0.9144000E-01 1.133000 
1 1 1   30   29   10 o   28.200   1.0010   29.150   1.4310   27.260   1.4020 1.889000 2.003000 
1 1 1   30   29   11 o   56.010   0.5950   55.990   0.8324   56.030   0.8505 -0.4679000E-01 1.190000 
1 1 1   30   29   12 o   12.070   2.1690   9.6400   3.3900   14.500   2.7090 -4.860000 4.339000 
1 1 1   30   29   13 o   52.820   0.6260   53.120   0.8855   52.510   0.8850 0.6099000 1.252000 
1 1 1   30   29   14 o   28.980   0.9747   29.000   1.3610   28.960   1.3950 0.3630000E-01 1.949000 
1 1 1   30   29   15 o   27.470   1.0190   27.500   1.4390   27.440   1.4430 0.6285000E-01 2.037000 
1 1 1   30   29   16 o   14.210   1.9750   15.320   2.6230   13.100   2.9540 2.216000 3.950000 
1 1 1   30   29   17 o   23.250   1.1890   21.670   1.8450   24.830   1.5010 -3.162000 2.378000 
1 1 1   30   29   18 o   33.330   0.8519   33.060   1.2180   33.610   1.1910 -0.5488000 1.704000 
1 1 1   30   29   19 o   42.960   0.7058   43.060   1.0460   42.860   0.9477 0.2054000 1.412000 
1 1 1   30   29   20 o   41.630   0.7324   40.990   1.0500   42.270   1.0210 -1.282000 1.465000 
1 1 1   30   29   21 o   23.630   1.2380   23.720   1.7710   23.540   1.7310 0.1883000 2.476000 
1 1 1   30   29   22 o   35.840   0.8335   36.050   1.1500   35.620   1.2070 0.4387000 1.667000 
1 1 1   30   29   23 o   48.160   0.6804   47.910   0.9618   48.400   0.9626 -0.4868000 1.361000 
1 1 1   30   29   24 o   26.200   1.1210   26.080   1.6160   26.310   1.5550 -0.2327000 2.243000 
1 1 1   30   29   25 o   7.9370   2.2320   8.9400   3.2840   6.9330   3.0240 2.007000 4.464000 
1 1 1   30   29   26 o   21.290   1.3300   19.750   2.0710   22.840   1.6680 -3.096000 2.659000 
1 1 1   30   29   27 o   36.440   0.8161   35.350   1.1870   37.520   1.1210 -2.175000 1.632000 
1 1 1   30   29   28 o   20.030   1.4820   17.850   2.3020   22.220   1.8660 -4.370000 2.964000 
1 1 1   30   29   29 o   13.550   2.0390   16.190   2.4650   10.920   3.2480 5.272000 4.077000 
1 1 1   30   29   30 o   23.880   1.1670   23.000   1.7290   24.760   1.5680 -1.757000 2.334000 
1 1 1   30   29   31 o   33.110   0.8609   32.840   1.2330   33.370   1.2020 -0.5347000 1.722000 
1 1 1   30   29   32 o   27.270   1.0290   26.180   1.5350   28.350   1.3720 -2.172000 2.059000 
1 1 1   30   29   33 o   26.890   1.0290   25.280   1.5360   28.500   1.3690 -3.220000 2.058000 
1 1 1   30   29   34 f   9.5370   2.3020   9.8400   3.2380   9.2330   3.2720 0.6072000 4.603000 
1 1 1   30   29   35 o   22.610   1.2370   22.540   1.7950   22.670   1.7030 -0.1268000 2.474000 
1 1 1   30   29   36 o   29.940   0.9682   29.610   1.4210   30.280   1.3160 -0.6658000 1.936000 
1 1 1   30   29   37 o   29.180   0.9462   29.470   1.3500   28.890   1.3260 0.5750000 1.892000 
1 1 1   30   29   38 o   17.270   1.6020   18.100   2.1430   16.450   2.3830 1.650000 3.205000 
1 1 1   30   29   39 o   8.6680   2.1470   10.300   3.1060   7.0350   2.9650 3.266000 4.294000 
1 1 1   30   29   40 o   10.230   2.4430   9.7090   3.4600   10.750   3.4500 -1.043000 4.886000 
1 1 1   30   29   41 o   7.1390   2.0930   6.2560   2.8060   8.0220   3.1070 -1.765000 4.187000 
1 1 1   30   29   42 o   20.070   1.4580   21.910   1.8620   18.230   2.2450 3.675000 2.917000 
1 1 1   30   29   43 o   10.950   2.3220   11.400   3.3220   10.500   3.2440 0.8931000 4.643000 
1 1 1   30   29   44 o   8.0870   2.2230   8.6230   3.2050   7.5510   3.0830 1.072000 4.447000 
1 1 1   30   29   45 o   7.4200   2.1550   7.0740   2.9810   7.7660   3.1130 -0.6922000 4.310000 
1 1 1   30   30    0 o  100.900   1.2010  100.900   1.2010  100.900   1.2010 0.000000 0.000000 
1 1 1   30   30    1 o   28.200   1.4900   28.200   1.4900   28.200   1.4900 0.000000 0.000000 
1 1 1   30   30    2 o   9.3060   3.3250   9.3060   3.3250   9.3060   3.3250 0.000000 0.000000 
1 1 1   30   30    3 o   97.990   0.8067   97.990   0.8067   97.990   0.8067 0.000000 0.000000 
1 1 1   30   30    4 o   7.2180   3.1020   7.2180   3.1020   7.2180   3.1020 0.000000 0.000000 
1 1 1   30   30    5 o   39.570   1.1100   39.570   1.1100   39.570   1.1100 0.000000 0.000000 
1 1 1   30   30    6 o   6.4650   2.9210   6.4650   2.9210   6.4650   2.9210 0.000000 0.000000 
1 1 1   30   30    7 o   39.560   1.0710   39.560   1.0710   39.560   1.0710 0.000000 0.000000 
1 1 1   30   30    8 o   14.230   2.9180   14.230   2.9180   14.230   2.9180 0.000000 0.000000 
1 1 1   30   30    9 o   69.280   0.8053   69.280   0.8053   69.280   0.8053 0.000000 0.000000 
1 1 1   30   30   10 o   69.940   0.8238   69.940   0.8238   69.940   0.8238 0.000000 0.000000 
1 1 1   30   30   11 o   27.750   1.4800   27.750   1.4800   27.750   1.4800 0.000000 0.000000 
1 1 1   30   30   12 o   11.460   3.3790   11.460   3.3790   11.460   3.3790 0.000000 0.000000 
1 1 1   30   30   13 o   93.460   0.8094   93.460   0.8094   93.460   0.8094 0.000000 0.000000 
1 1 1   30   30   14 o   9.2910   3.2530   9.2910   3.2530   9.2910   3.2530 0.000000 0.000000 
1 1 1   30   30   15 o   16.880   2.3370   16.880   2.3370   16.880   2.3370 0.000000 0.000000 
1 1 1   30   30   16 o   36.250   1.2090   36.250   1.2090   36.250   1.2090 0.000000 0.000000 
1 1 1   30   30   17 o   23.780   1.7010   23.780   1.7010   23.780   1.7010 0.000000 0.000000 
1 1 1   30   30   18 o   44.260   0.9938   44.260   0.9938   44.260   0.9938 0.000000 0.000000 
1 1 1   30   30   19 o   11.200   3.3340   11.200   3.3340   11.200   3.3340 0.000000 0.000000 
1 1 1   30   30   20 o   69.190   0.8085   69.190   0.8085   69.190   0.8085 0.000000 0.000000 
1 1 1   30   30   21 o   39.040   1.1040   39.040   1.1040   39.040   1.1040 0.000000 0.000000 
1 1 1   30   30   22 o   42.770   1.0710   42.770   1.0710   42.770   1.0710 0.000000 0.000000 
1 1 1   30   30   23 o   21.180   2.0390   21.180   2.0390   21.180   2.0390 0.000000 0.000000 
1 1 1   30   30   24 o   5.9060   2.7390   5.9060   2.7390   5.9060   2.7390 0.000000 0.000000 
1 1 1   30   30   25 o   7.0660   3.0250   7.0660   3.0250   7.0660   3.0250 0.000000 0.000000 
1 1 1   30   30   26 o   82.160   0.9133   82.160   0.9133   82.160   0.9133 0.000000 0.000000 
1 1 1   30   30   27 o   15.200   2.6820   15.200   2.6820   15.200   2.6820 0.000000 0.000000 
1 1 1   30   30   28 o   55.820   0.8427   55.820   0.8427   55.820   0.8427 0.000000 0.000000 
1 1 1   30   30   29 o   12.350   3.0480   12.350   3.0480   12.350   3.0480 0.000000 0.000000 
1 1 1   30   30   30 o   34.300   1.1800   34.300   1.1800   34.300   1.1800 0.000000 0.000000 
1 1 1   30   30   31 o   24.890   1.5870   24.890   1.5870   24.890   1.5870 0.000000 0.000000 
1 1 1   30   30   32 o   7.8080   3.0950   7.8080   3.0950   7.8080   3.0950 0.000000 0.000000 
1 1 1   30   30   33 o   10.200   3.3970   10.200   3.3970   10.200   3.3970 0.000000 0.000000 
1 1 1   30   30   34 o   4.2950   2.1320   4.2950   2.1320   4.2950   2.1320 0.000000 0.000000 
1 1 1   30   30   35 o   37.140   1.1030   37.140   1.1030   37.140   1.1030 0.000000 0.000000 
1 1 1   30   30   36 o   30.570   1.3430   30.570   1.3430   30.570   1.3430 0.000000 0.000000 
1 1 1   30   30   37 o   8.1390   3.1610   8.1390   3.1610   8.1390   3.1610 0.000000 0.000000 
1 1 1   30   30   38 o   10.740   3.1940   10.740   3.1940   10.740   3.1940 0.000000 0.000000 
1 1 1   30   30   39 o   7.0190   3.0220   7.0190   3.0220   7.0190   3.0220 0.000000 0.000000 
1 1 1   30   30   40 o   15.360   3.2620   15.360   3.2620   15.360   3.2620 0.000000 0.000000 
1 1 1   30   30   41 o   13.090   2.9550   13.090   2.9550   13.090   2.9550 0.000000 0.000000 
1 1 1   30   30   42 o   6.5350   2.9050   6.5350   2.9050   6.5350   2.9050 0.000000 0.000000 
1 1 1   30   30   43 o   14.570   2.6350   14.570   2.6350   14.570   2.6350 0.000000 0.000000 
1 1 1   30   30   44 o   9.9150   3.2710   9.9150   3.2710   9.9150   3.2710 0.000000 0.000000 
1 1 1   31    0    0 o  218.000   2.0040  218.000   2.0040  218.000   2.0040 0.000000 0.000000 
1 1 1   31    0    1 o  121.100   0.8781  121.100   0.8781  121.100   0.8781 0.000000 0.000000 
1 1 1   31    0    2 o   45.180   0.9201   45.180   0.9201   45.180   0.9201 0.000000 0.000000 
1 1 1   31    0    3 o   16.090   2.3530   16.090   2.3530   16.090   2.3530 0.000000 0.000000 
1 1 1   31    0    4 o   24.970   1.5070   24.970   1.5070   24.970   1.5070 0.000000 0.000000 
1 1 1   31    0    5 o   72.590   0.7405   72.590   0.7405   72.590   0.7405 0.000000 0.000000 
1 1 1   31    0    6 o   62.210   0.7604   62.210   0.7604   62.210   0.7604 0.000000 0.000000 
1 1 1   31    0    7 o   65.850   0.7409   65.850   0.7409   65.850   0.7409 0.000000 0.000000 
1 1 1   31    0    8 o  107.200   0.8037  107.200   0.8037  107.200   0.8037 0.000000 0.000000 
1 1 1   31    0    9 o   26.980   1.3300   26.980   1.3300   26.980   1.3300 0.000000 0.000000 
1 1 1   31    0   10 o   56.310   0.7826   56.310   0.7826   56.310   0.7826 0.000000 0.000000 
1 1 1   31    0   11 o   22.480   1.5970   22.480   1.5970   22.480   1.5970 0.000000 0.000000 
1 1 1   31    0   12 o   22.140   1.5640   22.140   1.5640   22.140   1.5640 0.000000 0.000000 
1 1 1   31    0   13 o  122.000   0.8685  122.000   0.8685  122.000   0.8685 0.000000 0.000000 
1 1 1   31    0   14 o   51.380   0.7951   51.380   0.7951   51.380   0.7951 0.000000 0.000000 
1 1 1   31    0   15 o   16.580   2.0040   16.580   2.0040   16.580   2.0040 0.000000 0.000000 
1 1 1   31    0   16 o   7.1460   2.9390   7.1460   2.9390   7.1460   2.9390 0.000000 0.000000 
1 1 1   31    0   17 o   76.300   0.7112   76.300   0.7112   76.300   0.7112 0.000000 0.000000 
1 1 1   31    0   18 o   31.320   1.0650   31.320   1.0650   31.320   1.0650 0.000000 0.000000 
1 1 1   31    0   19 o   62.360   0.8462   62.360   0.8462   62.360   0.8462 0.000000 0.000000 
1 1 1   31    0   20 o   33.360   1.0020   33.360   1.0020   33.360   1.0020 0.000000 0.000000 
1 1 1   31    0   21 o   33.800   0.9928   33.800   0.9928   33.800   0.9928 0.000000 0.000000 
1 1 1   31    0   22 o   15.300   2.1790   15.300   2.1790   15.300   2.1790 0.000000 0.000000 
1 1 1   31    0   23 o   24.260   1.4940   24.260   1.4940   24.260   1.4940 0.000000 0.000000 
1 1 1   31    0   24 o   24.090   1.3820   24.090   1.3820   24.090   1.3820 0.000000 0.000000 
1 1 1   31    0   25 o   51.280   0.7704   51.280   0.7704   51.280   0.7704 0.000000 0.000000 
1 1 1   31    0   26 o   53.020   0.7654   53.020   0.7654   53.020   0.7654 0.000000 0.000000 
1 1 1   31    0   27 o   6.0220   2.6860   6.0220   2.6860   6.0220   2.6860 0.000000 0.000000 
1 1 1   31    0   28 o   18.560   1.7820   18.560   1.7820   18.560   1.7820 0.000000 0.000000 
1 1 1   31    0   29 o   16.110   2.1640   16.110   2.1640   16.110   2.1640 0.000000 0.000000 
1 1 1   31    0   30 o   24.980   1.3870   24.980   1.3870   24.980   1.3870 0.000000 0.000000 
1 1 1   31    0   31 o   43.280   0.9167   43.280   0.9167   43.280   0.9167 0.000000 0.000000 
1 1 1   31    0   32 o   29.710   1.2080   29.710   1.2080   29.710   1.2080 0.000000 0.000000 
1 1 1   31    0   33 o   28.390   1.2720   28.390   1.2720   28.390   1.2720 0.000000 0.000000 
1 1 1   31    0   34 o   22.320   1.6220   22.320   1.6220   22.320   1.6220 0.000000 0.000000 
1 1 1   31    0   35 o   50.050   0.8508   50.050   0.8508   50.050   0.8508 0.000000 0.000000 
1 1 1   31    0   36 o   27.690   1.2860   27.690   1.2860   27.690   1.2860 0.000000 0.000000 
1 1 1   31    0   37 o   32.030   1.2140   32.030   1.2140   32.030   1.2140 0.000000 0.000000 
1 1 1   31    0   38 o   18.450   2.0400   18.450   2.0400   18.450   2.0400 0.000000 0.000000 
1 1 1   31    0   39 o   19.680   1.9120   19.680   1.9120   19.680   1.9120 0.000000 0.000000 
1 1 1   31    0   40 o   29.040   1.2580   29.040   1.2580   29.040   1.2580 0.000000 0.000000 
1 1 1   31    0   41 o   26.060   1.3710   26.060   1.3710   26.060   1.3710 0.000000 0.000000 
1 1 1   31    0   42 o   6.9760   2.9400   6.9760   2.9400   6.9760   2.9400 0.000000 0.000000 
1 1 1   31    0   43 o   7.1160   2.9170   7.1160   2.9170   7.1160   2.9170 0.000000 0.000000 
1 1 1   31    0   44 o   7.7290   2.9660   7.7290   2.9660   7.7290   2.9660 0.000000 0.000000 
1 1 1   31    0   45 o   17.320   1.8600   17.320   1.8600   17.320   1.8600 0.000000 0.000000 
1 1 1   31    0   46 o   19.680   1.6290   19.680   1.6290   19.680   1.6290 0.000000 0.000000 
1 1 1   31    0   47 o   4.6980   2.2640   4.6980   2.2640   4.6980   2.2640 0.000000 0.000000 
1 1 1   31    0   48 o   30.780   1.0840   30.780   1.0840   30.780   1.0840 0.000000 0.000000 
1 1 1   31    0   49 o   16.350   1.7850   16.350   1.7850   16.350   1.7850 0.000000 0.000000 
1 1 1   31    0   50 o   6.4210   2.6620   6.4210   2.6620   6.4210   2.6620 0.000000 0.000000 
1 1 1   31    0   51 f   7.3940   3.0570   7.3940   3.0570   7.3940   3.0570 0.000000 0.000000 
1 1 1   31    0   52 o   5.2310   2.4380   5.2310   2.4380   5.2310   2.4380 0.000000 0.000000 
1 1 1   31    0   53 o   15.190   2.0170   15.190   2.0170   15.190   2.0170 0.000000 0.000000 
1 1 1   31    0   54 o   6.1980   2.6430   6.1980   2.6430   6.1980   2.6430 0.000000 0.000000 
1 1 1   31    0   55 o   20.170   1.4890   20.170   1.4890   20.170   1.4890 0.000000 0.000000 
1 1 1   31    1    0 o  101.200   0.8050  101.200   0.8050  101.200   0.8050 0.000000 0.000000 
1 1 1   31    1    1 o   36.940   0.7559   37.530   1.0600   36.340   1.0780 1.192000 1.512000 
1 1 1   31    1    2 o  136.300   0.6722  136.200   0.9490  136.300   0.9524 -0.1861000 1.344000 
1 1 1   31    1    3 o   65.780   0.5398   66.440   0.7610   65.120   0.7656 1.319000 1.080000 
1 1 1   31    1    4 o   61.100   0.5514   61.760   0.7792   60.430   0.7804 1.329000 1.103000 
1 1 1   31    1    5 o   84.850   0.5287   84.970   0.7506   84.740   0.7447 0.2228000 1.057000 
1 1 1   31    1    6 f   71.170   0.5233   70.840   0.7440   71.500   0.7361 -0.6514000 1.047000 
1 1 1   31    1    7 o   81.580   0.5209   81.640   0.7368   81.520   0.7365 0.1149000 1.042000 
1 1 1   31    1    8 o  117.400   0.6008  117.100   0.8482  117.700   0.8510 -0.6678000 1.202000 
1 1 1   31    1    9 o   31.120   0.8376   30.960   1.2050   31.270   1.1640 -0.3083000 1.675000 
1 1 1   31    1   10 o   25.610   1.0160   24.550   1.4890   26.670   1.3830 -2.116000 2.032000 
1 1 1   31    1   11 o   99.640   0.5508   99.180   0.7747  100.100   0.7832 -0.9157000 1.102000 
1 1 1   31    1   12 o   63.640   0.5257   63.770   0.7346   63.500   0.7522 0.2737000 1.051000 
1 1 1   31    1   13 o   37.160   0.6908   36.540   0.9813   37.770   0.9725 -1.229000 1.382000 
1 1 1   31    1   14 o   50.340   0.5607   50.590   0.7683   50.100   0.8170 0.4921000 1.121000 
1 1 1   31    1   15 f  119.200   0.6056  119.600   0.8593  118.700   0.8536 0.9168000 1.211000 
1 1 1   31    1   16 o   34.190   0.7362   34.200   1.0320   34.180   1.0500 0.1121000E-01 1.472000 
1 1 1   31    1   17 o   51.780   0.5480   51.240   0.7799   52.320   0.7700 -1.083000 1.096000 
1 1 1   31    1   18 o   28.550   0.8381   28.740   1.1710   28.360   1.1990 0.3759000 1.676000 
1 1 1   31    1   19 o   56.520   0.5969   54.030   0.8725   59.010   0.8148 -4.984000 1.194000 
1 1 1   31    1   20 o   22.690   1.1230   24.600   1.6040   20.790   1.5730 3.808000 2.246000 
1 1 1   31    1   21 o   27.130   0.8477   27.410   1.1620   26.860   1.2350 0.5482000 1.695000 
1 1 1   31    1   22 o   39.130   0.6322   39.020   0.8848   39.240   0.9033 -0.2164000 1.264000 
1 1 1   31    1   23 o   46.990   0.5436   47.040   0.7746   46.930   0.7628 0.1146000 1.087000 
1 1 1   31    1   24 o   65.600   0.4979   66.180   0.7053   65.020   0.7031 1.156000 0.9959000 
1 1 1   31    1   25 o   60.040   0.5145   60.830   0.7203   59.250   0.7347 1.582000 1.029000 
1 1 1   31    1   26 f   87.230   0.5162   87.980   0.7319   86.490   0.7280 1.493000 1.032000 
1 1 1   31    1   27 o   43.540   0.6019   43.480   0.8563   43.590   0.8459 -0.1082000 1.204000 
1 1 1   31    1   28 o  109.800   0.5755  109.800   0.8145  109.900   0.8133 -0.7516000E-01 1.151000 
1 1 1   31    1   29 o   15.930   1.6150   14.270   2.5560   17.580   1.9750 -3.307000 3.230000 
1 1 1   31    1   30 o   65.000   0.5198   65.500   0.7381   64.500   0.7322 1.005000 1.040000 
1 1 1   31    1   31 o   7.0230   1.9710   9.0210   3.1230   5.0240   2.4040 3.997000 3.941000 
1 1 1   31    1   32 o   31.730   0.8119   32.060   1.1320   31.410   1.1640 0.6478000 1.624000 
1 1 1   31    1   33 o   38.580   0.6795   38.960   0.9530   38.200   0.9689 0.7566000 1.359000 
1 1 1   31    1   34 o   55.970   0.5623   56.300   0.7984   55.640   0.7921 0.6581000 1.125000 
1 1 1   31    1   35 o   18.590   1.3970   17.010   2.1390   20.180   1.7970 -3.176000 2.794000 
1 1 1   31    1   36 o   45.990   0.6342   45.980   0.9136   45.990   0.8798 -0.6317000E-02 1.268000 
1 1 1   31    1   37 o   30.730   0.8769   30.420   1.2400   31.050   1.2400 -0.6356000 1.754000 
1 1 1   31    1   38 o   43.140   0.6599   43.370   0.9327   42.910   0.9338 0.4666000 1.320000 
1 1 1   31    1   39 o   31.010   0.8676   30.350   1.2540   31.660   1.1990 -1.309000 1.735000 
1 1 1   31    1   40 o   13.580   1.8990   13.020   2.8000   14.140   2.5660 -1.118000 3.798000 
1 1 1   31    1   41 f   25.070   1.0240   23.930   1.4980   26.210   1.3970 -2.284000 2.049000 
1 1 1   31    1   42 o   17.310   1.5290   14.910   2.4560   19.710   1.8210 -4.800000 3.057000 
1 1 1   31    1   43 o   17.750   1.4020   15.390   2.1900   20.110   1.7500 -4.714000 2.803000 
1 1 1   31    1   44 o   7.2580   2.0350   8.0230   2.9700   6.4930   2.7830 1.531000 4.070000 
1 1 1   31    1   45 o   17.200   1.3590   16.030   2.0590   18.360   1.7730 -2.321000 2.717000 
1 1 1   31    1   46 o   20.970   1.1040   20.750   1.6120   21.190   1.5090 -0.4452000 2.208000 
1 1 1   31    1   47 o   4.3680   1.5040   4.3120   2.1150   4.4240   2.1370 -0.1119000 3.007000 
1 1 1   31    1   48 o   11.930   1.8170   9.7000   2.9810   14.170   2.0770 -4.468000 3.633000 
1 1 1   31    1   49 o   14.430   1.5220   13.230   2.3870   15.630   1.8900 -2.400000 3.045000 
1 1 1   31    1   50 o   10.650   1.9610   12.870   2.5200   8.4360   3.0060 4.432000 3.922000 
1 1 1   31    1   51 o   10.640   2.3990   10.530   3.2720   10.750   3.5090 -0.2168000 4.798000 
1 1 1   31    1   52 o   13.860   1.6480   15.350   1.9340   12.360   2.6680 2.989000 3.296000 
1 1 1   31    1   53 o   12.710   1.6610   14.220   1.9820   11.200   2.6670 3.023000 3.323000 
1 1 1   31    1   54 o   9.6180   1.9740   8.4920   2.8660   10.740   2.7160 -2.252000 3.948000 
1 1 1   31    1   55 o   22.970   0.9151   23.000   1.2930   22.940   1.2950 0.6321000E-01 1.830000 
1 1 1   31    2    0 o  178.900   1.1870  178.900   1.1870  178.900   1.1870 0.000000 0.000000 
1 1 1   31    2    1 o   49.740   0.6233   49.770   0.8966   49.710   0.8660 0.6129000E-01 1.247000 
1 1 1   31    2    2 o  133.100   0.6627  132.100   0.9292  134.100   0.9452 -2.018000 1.325000 
1 1 1   31    2    3 o   34.680   0.8041   35.520   1.1070   33.850   1.1660 1.669000 1.608000 
1 1 1   31    2    4 f   86.790   0.5346   86.890   0.7489   86.680   0.7630 0.2099000 1.069000 
1 1 1   31    2    5 o   83.400   0.5246   83.570   0.7421   83.230   0.7417 0.3366000 1.049000 
1 1 1   31    2    6 o   63.570   0.5328   63.500   0.7672   63.650   0.7397 -0.1507000 1.066000 
1 1 1   31    2    7 o   53.710   0.5629   54.170   0.7969   53.250   0.7953 0.9272000 1.126000 
1 1 1   31    2    8 o  106.200   0.5677  105.600   0.8028  106.800   0.8028 -1.252000 1.135000 
1 1 1   31    2    9 o   27.030   0.9255   27.780   1.2960   26.270   1.3210 1.504000 1.851000 
1 1 1   31    2   10 o   45.730   0.6182   46.250   0.8594   45.210   0.8890 1.041000 1.236000 
1 1 1   31    2   11 f   94.880   0.5418   94.850   0.7628   94.920   0.7695 -0.6272000E-01 1.084000 
1 1 1   31    2   12 o   31.560   0.8190   31.440   1.1550   31.690   1.1620 -0.2494000 1.638000 
1 1 1   31    2   13 o   92.090   0.5300   91.950   0.7495   92.230   0.7496 -0.2803000 1.060000 
1 1 1   31    2   14 o   54.880   0.5541   54.260   0.7861   55.500   0.7811 -1.245000 1.108000 
1 1 1   31    2   15 o  142.100   0.6877  142.100   0.9727  142.100   0.9723 0.1956000E-01 1.375000 
1 1 1   31    2   16 o   43.910   0.5993   43.160   0.8781   44.660   0.8160 -1.503000 1.199000 
1 1 1   31    2   17 o   37.730   0.6650   38.290   0.9022   37.160   0.9772 1.129000 1.330000 
1 1 1   31    2   18 o   75.580   0.4976   76.170   0.7130   74.990   0.6942 1.174000 0.9952000 
1 1 1   31    2   19 o   25.780   1.0240   27.000   1.3440   24.570   1.5440 2.426000 2.047000 
1 1 1   31    2   20 o   26.050   0.9118   27.080   1.2510   25.020   1.3270 2.064000 1.824000 
1 1 1   31    2   21 o   74.490   0.4897   74.350   0.6905   74.630   0.6945 -0.2786000 0.9794000 
1 1 1   31    2   22 o   20.020   1.1460   19.510   1.6460   20.530   1.5950 -1.023000 2.292000 
1 1 1   31    2   23 o   58.390   0.5078   57.560   0.7228   59.220   0.7134 -1.666000 1.016000 
1 1 1   31    2   24 o   45.130   0.5796   45.020   0.8188   45.230   0.8206 -0.2064000 1.159000 
1 1 1   31    2   25 o   7.6180   2.1360   6.7740   2.8420   8.4620   3.1890 -1.689000 4.272000 
1 1 1   31    2   26 o   92.350   0.5277   92.590   0.7475   92.120   0.7449 0.4713000 1.055000 
1 1 1   31    2   27 o   59.830   0.5117   59.730   0.7256   59.930   0.7217 -0.2032000 1.023000 
1 1 1   31    2   28 o   83.400   0.5142   83.020   0.7281   83.780   0.7264 -0.7658000 1.028000 
1 1 1   31    2   29 o   20.110   1.2350   18.010   1.9270   22.210   1.5430 -4.195000 2.469000 
1 1 1   31    2   30 o   86.520   0.5253   86.500   0.7413   86.540   0.7444 -0.4188000E-01 1.051000 
1 1 1   31    2   31 o   23.430   1.0580   24.160   1.4620   22.700   1.5300 1.453000 2.116000 
1 1 1   31    2   32 f   55.630   0.5448   54.860   0.7710   56.390   0.7699 -1.536000 1.090000 
1 1 1   31    2   33 o   27.260   0.9180   27.150   1.2820   27.370   1.3140 -0.2148000 1.836000 
1 1 1   31    2   34 o   9.3740   2.2030   10.130   3.1320   8.6130   3.0980 1.521000 4.406000 
1 1 1   31    2   35 f   21.070   1.2570   19.660   1.8570   22.470   1.6950 -2.809000 2.514000 
1 1 1   31    2   36 o   41.800   0.6759   41.070   0.9657   42.530   0.9458 -1.458000 1.352000 
1 1 1   31    2   37 o   48.360   0.6198   47.900   0.8719   48.830   0.8812 -0.9314000 1.240000 
1 1 1   31    2   38 o   13.130   2.0320   13.130   2.8960   13.130   2.8520 -0.6236000E-02 4.065000 
1 1 1   31    2   39 o   48.200   0.6277   48.200   0.8938   48.190   0.8815 0.7751000E-02 1.255000 
1 1 1   31    2   40 f   13.280   1.9320   14.380   2.5100   12.190   2.9360 2.195000 3.863000 
1 1 1   31    2   41 o   16.620   1.5640   15.620   2.3360   17.620   2.0790 -1.995000 3.127000 
1 1 1   31    2   42 o   41.850   0.6716   42.380   0.9320   41.310   0.9671 1.068000 1.343000 
1 1 1   31    2   43 o   12.980   1.9220   11.430   2.9090   14.520   2.5140 -3.085000 3.845000 
1 1 1   31    2   44 o   45.890   0.5946   47.060   0.8131   44.710   0.8679 2.355000 1.189000 
1 1 1   31    2   45 o   9.3380   2.0210   11.500   2.8080   7.1770   2.9080 4.321000 4.042000 
1 1 1   31    2   46 o   12.670   1.7410   15.060   2.1630   10.280   2.7290 4.772000 3.482000 
1 1 1   31    2   47 o   5.2220   1.7130   5.7670   2.6010   4.6770   2.2310 1.091000 3.427000 
1 1 1   31    2   48 o   34.450   0.7412   33.690   1.1020   35.210   0.9917 -1.521000 1.482000 
1 1 1   31    2   49 o   21.590   1.0430   21.690   1.4470   21.490   1.5030 0.2011000 2.087000 
1 1 1   31    2   50 o   6.5450   1.9430   5.8890   2.6420   7.2010   2.8490 -1.312000 3.885000 
1 1 1   31    2   51 o   20.070   1.8170   10.510   3.2690   29.640   1.5890 -19.13000 3.635000 
1 1 1   31    2   52 o   6.3110   1.9190   6.1210   2.6490   6.5000   2.7780 -0.3791000 3.838000 
1 1 1   31    2   53 o   11.620   1.8150   11.530   2.4680   11.710   2.6620 -0.1804000 3.630000 
1 1 1   31    2   54 o   7.3120   1.9150   8.3320   2.7450   6.2920   2.6710 2.040000 3.830000 
1 1 1   31    2   55 o   8.4780   2.0200   8.8300   2.8560   8.1260   2.8580 0.7047000 4.040000 
1 1 1   31    3    0 o   35.180   1.1590   35.180   1.1590   35.180   1.1590 0.000000 0.000000 
1 1 1   31    3    1 o  119.000   0.6146  118.800   0.8697  119.200   0.8687 -0.4057000 1.229000 
1 1 1   31    3    2 o  161.200   0.7669  161.200   1.0830  161.100   1.0860 0.1605000 1.534000 
1 1 1   31    3    3 o   72.980   0.5351   72.210   0.7622   73.760   0.7513 -1.547000 1.070000 
1 1 1   31    3    4 o   78.140   0.5233   78.090   0.7384   78.180   0.7418 -0.8681000E-01 1.047000 
1 1 1   31    3    5 o  121.800   0.6168  121.100   0.8691  122.400   0.8754 -1.233000 1.234000 
1 1 1   31    3    6 o   81.770   0.5203   82.580   0.7391   80.960   0.7326 1.617000 1.041000 
1 1 1   31    3    7 o   39.670   0.6714   39.380   0.9347   39.950   0.9641 -0.5731000 1.343000 
1 1 1   31    3    8 o   87.810   0.5229   87.600   0.7344   88.030   0.7447 -0.4359000 1.046000 
1 1 1   31    3    9 o   47.660   0.5899   47.750   0.8382   47.570   0.8301 0.1830000 1.180000 
1 1 1   31    3   10 o   59.350   0.5309   59.370   0.7579   59.320   0.7438 0.5622000E-01 1.062000 
1 1 1   31    3   11 o   62.060   0.5387   62.800   0.7604   61.330   0.7634 1.473000 1.077000 
1 1 1   31    3   12 o   65.850   0.5265   66.280   0.7481   65.420   0.7411 0.8629000 1.053000 
1 1 1   31    3   13 o   45.500   0.6151   45.470   0.8683   45.530   0.8713 -0.5496000E-01 1.230000 
1 1 1   31    3   14 o   62.350   0.5163   62.830   0.7344   61.880   0.7259 0.9482000 1.033000 
1 1 1   31    3   15 o   61.370   0.5194   62.110   0.7310   60.640   0.7382 1.470000 1.039000 
1 1 1   31    3   16 o   63.270   0.5155   63.460   0.7255   63.070   0.7326 0.3847000 1.031000 
1 1 1   31    3   17 o   31.340   0.7722   30.750   1.0940   31.930   1.0900 -1.183000 1.544000 
1 1 1   31    3   18 o   76.450   0.5807   78.520   0.8370   74.380   0.8051 4.141000 1.161000 
1 1 1   31    3   19 o   42.090   0.8440   39.400   1.3770   44.790   0.9767 -5.391000 1.688000 
1 1 1   31    3   20 o   30.050   0.8085   30.150   1.1250   29.950   1.1620 0.2017000 1.617000 
1 1 1   31    3   21 o   24.370   0.9306   24.620   1.2840   24.130   1.3470 0.4926000 1.861000 
1 1 1   31    3   22 o   37.130   0.6596   36.580   0.9403   37.670   0.9251 -1.090000 1.319000 
1 1 1   31    3   23 o   58.760   0.5113   58.790   0.7139   58.730   0.7321 0.6602000E-01 1.023000 
1 1 1   31    3   24 o  102.800   0.5479  102.800   0.7765  102.900   0.7732 -0.1601000 1.096000 
1 1 1   31    3   25 o   46.710   0.5761   46.830   0.8142   46.590   0.8153 0.2426000 1.152000 
1 1 1   31    3   26 o   26.800   0.8971   27.070   1.2530   26.520   1.2840 0.5544000 1.794000 
1 1 1   31    3   27 o   9.9060   1.9870   7.5190   2.9480   12.290   2.6650 -4.774000 3.974000 
1 1 1   31    3   28 o   75.910   0.5061   76.330   0.7161   75.480   0.7153 0.8502000 1.012000 
1 1 1   31    3   29 o   42.030   0.6855   43.080   0.8780   40.970   1.0530 2.105000 1.371000 
1 1 1   31    3   30 f   69.440   0.5505   68.420   0.8282   70.470   0.7256 -2.052000 1.101000 
1 1 1   31    3   31 o   32.680   0.7774   32.520   1.1210   32.830   1.0780 -0.3158000 1.555000 
1 1 1   31    3   32 o   37.280   0.6939   36.990   0.9979   37.570   0.9644 -0.5860000 1.388000 
1 1 1   31    3   33 o   34.570   0.7546   33.910   1.0810   35.240   1.0530 -1.324000 1.509000 
1 1 1   31    3   34 o   33.830   0.7781   34.270   1.0910   33.390   1.1090 0.8737000 1.556000 
1 1 1   31    3   35 o   13.790   1.9020   13.830   2.5860   13.750   2.7890 0.7940000E-01 3.803000 
1 1 1   31    3   36 o   11.610   2.1600   12.820   2.9110   10.390   3.1930 2.430000 4.321000 
1 1 1   31    3   37 o   31.090   0.8716   32.320   1.1650   29.850   1.2970 2.468000 1.743000 
1 1 1   31    3   38 o   43.680   0.6568   43.560   0.9254   43.810   0.9323 -0.2497000 1.314000 
1 1 1   31    3   39 o   34.680   0.7725   35.320   1.0590   34.050   1.1250 1.262000 1.545000 
1 1 1   31    3   40 o   16.080   1.5700   15.680   2.2440   16.490   2.1950 -0.8084000 3.139000 
1 1 1   31    3   41 o   27.010   0.9604   27.270   1.3210   26.750   1.3950 0.5196000 1.921000 
1 1 1   31    3   42 o   22.400   1.1480   22.210   1.6450   22.590   1.6020 -0.3764000 2.296000 
1 1 1   31    3   43 o   28.890   0.8889   27.670   1.2880   30.120   1.2250 -2.450000 1.778000 
1 1 1   31    3   44 o   21.630   1.0810   20.380   1.6250   22.890   1.4260 -2.510000 2.162000 
1 1 1   31    3   45 o   9.0060   2.0950   9.5550   2.9940   8.4580   2.9320 1.097000 4.191000 
1 1 1   31    3   46 o   5.5200   1.7870   5.8580   2.6210   5.1820   2.4290 0.6754000 3.574000 
1 1 1   31    3   47 o   7.5900   2.0140   5.8330   2.6050   9.3470   3.0720 -3.514000 4.027000 
1 1 1   31    3   48 o   32.360   0.7983   33.240   1.1520   31.480   1.1060 1.755000 1.597000 
1 1 1   31    3   49 o   27.340   0.8404   27.830   1.1650   26.850   1.2110 0.9844000 1.681000 
1 1 1   31    3   50 o   15.050   1.5550   16.040   2.1100   14.060   2.2840 1.981000 3.109000 
1 1 1   31    3   51 o   11.420   2.1950   10.170   3.2070   12.660   2.9960 -2.484000 4.389000 
1 1 1   31    3   52 o   9.8950   2.1090   9.8230   2.9270   9.9680   3.0360 -0.1448000 4.217000 
1 1 1   31    3   53 o   11.410   1.8880   12.640   2.4790   10.190   2.8480 2.446000 3.776000 
1 1 1   31    3   54 o   8.2060   1.9420   7.1020   2.6460   9.3110   2.8440 -2.209000 3.885000 
1 1 1   31    3   55 o   11.910   1.8590   12.820   2.5630   10.990   2.6950 1.832000 3.719000 
1 1 1   31    4    0 o   14.180   2.8190   14.180   2.8190   14.180   2.8190 0.000000 0.000000 
1 1 1   31    4    1 o  120.500   0.6192  120.900   0.8793  120.100   0.8719 0.7430000 1.238000 
1 1 1   31    4    2 o  110.900   0.5894  110.900   0.8310  110.900   0.8362 -0.1568000E-01 1.179000 
1 1 1   31    4    3 o   61.690   0.5557   61.790   0.7959   61.590   0.7758 0.2000000 1.111000 
1 1 1   31    4    4 o   39.570   0.7095   39.230   1.0330   39.910   0.9727 -0.6811000 1.419000 
1 1 1   31    4    5 o   41.400   0.6702   42.800   0.9178   40.000   0.9768 2.804000 1.340000 
1 1 1   31    4    6 o   69.670   0.5171   70.620   0.7384   68.720   0.7241 1.899000 1.034000 
1 1 1   31    4    7 f   63.200   0.5247   62.550   0.7489   63.840   0.7352 -1.296000 1.049000 
1 1 1   31    4    8 o   62.470   0.5250   62.270   0.7373   62.670   0.7475 -0.3984000 1.050000 
1 1 1   31    4    9 o   21.230   1.1600   21.720   1.5920   20.740   1.6870 0.9801000 2.320000 
1 1 1   31    4   10 o   82.820   0.5218   82.360   0.7464   83.290   0.7293 -0.9220000 1.044000 
1 1 1   31    4   11 o   86.650   0.5252   87.690   0.7455   85.610   0.7398 2.079000 1.050000 
1 1 1   31    4   12 o   31.910   0.8093   32.070   1.1300   31.750   1.1590 0.3182000 1.619000 
1 1 1   31    4   13 o   59.250   0.5357   59.260   0.7599   59.240   0.7552 0.1128000E-01 1.071000 
1 1 1   31    4   14 o   58.310   0.5189   58.430   0.7337   58.200   0.7340 0.2369000 1.038000 
1 1 1   31    4   15 o   72.340   0.5102   73.070   0.7220   71.620   0.7210 1.450000 1.020000 
1 1 1   31    4   16 o   94.850   0.5315   94.860   0.7480   94.840   0.7554 0.1769000E-01 1.063000 
1 1 1   31    4   17 o   12.160   1.9830   11.480   2.9330   12.840   2.6690 -1.359000 3.966000 
1 1 1   31    4   18 o   80.640   0.5878   80.190   0.8283   81.100   0.8342 -0.9041000 1.176000 
1 1 1   31    4   19 o   18.680   2.0150   13.120   3.5300   24.240   1.9440 -11.11000 4.030000 
1 1 1   31    4   20 o  124.700   0.6183  125.100   0.8752  124.300   0.8735 0.8055000 1.237000 
1 1 1   31    4   21 o   25.990   0.8754   25.910   1.2220   26.070   1.2540 -0.1622000 1.751000 
1 1 1   31    4   22 o   66.000   0.4945   65.440   0.6984   66.550   0.7002 -1.110000 0.9889000 
1 1 1   31    4   23 o   90.230   0.5211   89.850   0.7311   90.620   0.7427 -0.7660000 1.042000 
1 1 1   31    4   24 o   73.540   0.4996   73.390   0.7072   73.690   0.7059 -0.3043000 0.9992000 
1 1 1   31    4   25 o   40.450   0.6372   40.310   0.8873   40.590   0.9149 -0.2711000 1.274000 
1 1 1   31    4   26 o   59.660   0.5153   59.900   0.7223   59.420   0.7351 0.4870000 1.031000 
1 1 1   31    4   27 o   70.940   0.5045   71.030   0.7048   70.850   0.7221 0.1827000 1.009000 
1 1 1   31    4   28 f   71.390   0.5099   71.550   0.7099   71.240   0.7322 0.3109000 1.020000 
1 1 1   31    4   29 o   19.510   1.3260   22.670   1.4990   16.350   2.1880 6.320000 2.652000 
1 1 1   31    4   30 o   42.820   0.7382   42.060   1.0900   43.580   0.9958 -1.520000 1.476000 
1 1 1   31    4   31 o   21.100   1.1680   20.380   1.7050   21.820   1.5980 -1.441000 2.337000 
1 1 1   31    4   32 o   22.540   1.0820   23.220   1.4760   21.860   1.5810 1.354000 2.163000 
1 1 1   31    4   33 o   41.100   0.6509   41.610   0.9089   40.600   0.9318 1.018000 1.302000 
1 1 1   31    4   34 o   19.030   1.3550   18.660   1.9120   19.400   1.9210 -0.7370000 2.710000 
1 1 1   31    4   35 o   40.170   0.6891   40.300   0.9600   40.050   0.9888 0.2520000 1.378000 
1 1 1   31    4   36 o   38.880   0.7178   38.530   0.9936   39.240   1.0360 -0.7127000 1.436000 
1 1 1   31    4   37 o   53.850   0.6179   54.790   0.8061   52.920   0.9367 1.875000 1.236000 
1 1 1   31    4   38 o   50.130   0.6028   50.610   0.8551   49.650   0.8498 0.9596000 1.206000 
1 1 1   31    4   39 o   8.3780   2.2270   8.5100   3.1380   8.2460   3.1600 0.2647000 4.453000 
1 1 1   31    4   40 o   11.210   2.1360   10.770   3.0690   11.650   2.9730 -0.8736000 4.273000 
1 1 1   31    4   41 o   23.420   1.1930   25.200   1.4350   21.630   1.9070 3.579000 2.387000 
1 1 1   31    4   42 o   38.950   0.7045   38.530   1.0130   39.370   0.9798 -0.8374000 1.409000 
1 1 1   31    4   43 o   18.600   1.2540   17.830   1.8670   19.370   1.6740 -1.533000 2.507000 
1 1 1   31    4   44 f   24.310   0.9932   23.980   1.3990   24.640   1.4100 -0.6605000 1.986000 
1 1 1   31    4   45 f   22.280   1.1460   23.750   1.4100   20.810   1.8080 2.945000 2.293000 
1 1 1   31    4   46 o   17.760   1.3200   18.070   1.7860   17.450   1.9430 0.6161000 2.639000 
1 1 1   31    4   47 o   16.820   1.3870   16.910   1.9190   16.730   2.0030 0.1786000 2.773000 
1 1 1   31    4   48 o   4.4690   2.2050  ?   ?    4.4690   2.2050      ?      ? 
1 1 1   31    4   49 o   30.570   0.7681   32.070   1.0160   29.080   1.1520 2.985000 1.536000 
1 1 1   31    4   50 o   8.7490   1.9250   6.0220   2.6720   11.480   2.7720 -5.454000 3.850000 
1 1 1   31    4   51 o   10.700   1.8950   14.410   2.2460   6.9930   3.0520 7.420000 3.790000 
1 1 1   31    4   52 o   10.190   2.0400   8.5890   2.8970   11.790   2.8740 -3.200000 4.081000 
1 1 1   31    4   53 o   10.470   1.9660   7.6630   3.1420   13.270   2.3640 -5.610000 3.932000 
1 1 1   31    4   54 o   8.1380   2.1040   9.9730   3.2540   6.3020   2.6690 3.671000 4.209000 
1 1 1   31    4   55 o   18.970   1.2910   18.210   2.0970   19.720   1.5070 -1.512000 2.583000 
1 1 1   31    5    0 o   96.550   0.7925   96.550   0.7925   96.550   0.7925 0.000000 0.000000 
1 1 1   31    5    1 o   89.010   0.5362   89.480   0.7666   88.530   0.7498 0.9548000 1.072000 
1 1 1   31    5    2 o   64.950   0.5390   65.380   0.7584   64.530   0.7662 0.8560000 1.078000 
1 1 1   31    5    3 o   81.550   0.5261   81.300   0.7435   81.800   0.7446 -0.5031000 1.052000 
1 1 1   31    5    4 o  107.900   0.5821  108.400   0.8251  107.500   0.8213 0.8494000 1.164000 
1 1 1   31    5    5 o   61.890   0.5398   62.140   0.7675   61.640   0.7592 0.4995000 1.080000 
1 1 1   31    5    6 f   16.200   1.6200   15.650   2.4690   16.750   2.0970 -1.098000 3.239000 
1 1 1   31    5    7 o   54.850   0.5688   55.360   0.8105   54.340   0.7984 1.025000 1.138000 
1 1 1   31    5    8 o   69.990   0.5202   70.280   0.7384   69.690   0.7328 0.5847000 1.040000 
1 1 1   31    5    9 o   47.510   0.6008   48.620   0.8434   46.400   0.8558 2.217000 1.202000 
1 1 1   31    5   10 o   43.670   0.6306   43.350   0.8947   44.000   0.8889 -0.6533000 1.261000 
1 1 1   31    5   11 o   56.250   0.5576   55.930   0.7915   56.560   0.7858 -0.6352000 1.115000 
1 1 1   31    5   12 o   36.230   0.7336   35.080   1.0700   37.380   1.0040 -2.300000 1.467000 
1 1 1   31    5   13 o   59.590   0.5301   60.100   0.7499   59.090   0.7495 1.015000 1.060000 
1 1 1   31    5   14 o   66.640   0.5081   66.660   0.7254   66.620   0.7118 0.4046000E-01 1.016000 
1 1 1   31    5   15 o   52.140   0.5472   52.360   0.7588   51.920   0.7887 0.4435000 1.094000 
1 1 1   31    5   16 o  101.400   0.5459  100.300   0.7590  102.600   0.7848 -2.311000 1.092000 
1 1 1   31    5   17 o   88.450   0.5192   89.160   0.7409   87.750   0.7274 1.410000 1.038000 
1 1 1   31    5   18 o   37.190   0.6722   37.310   0.9395   37.080   0.9617 0.2259000 1.344000 
1 1 1   31    5   19 o   10.070   2.1670   11.130   2.9140   9.0130   3.2090 2.120000 4.334000 
1 1 1   31    5   20 o  135.900   0.6588  136.200   0.9329  135.500   0.9304 0.7451000 1.318000 
1 1 1   31    5   21 o   79.580   0.4981   79.930   0.7082   79.240   0.7007 0.6940000 0.9962000 
1 1 1   31    5   22 o   84.980   0.5040   84.920   0.7111   85.040   0.7144 -0.1182000 1.008000 
1 1 1   31    5   23 o  102.900   0.5504  102.500   0.7720  103.300   0.7848 -0.8343000 1.101000 
1 1 1   31    5   24 o   32.150   0.7546   32.730   1.0450   31.570   1.0890 1.159000 1.509000 
1 1 1   31    5   25 o   15.180   1.9360   16.440   2.5690   13.910   2.8980 2.532000 3.873000 
1 1 1   31    5   26 o   99.380   0.5414   99.890   0.7688   98.880   0.7624 1.013000 1.083000 
1 1 1   31    5   27 o   44.960   0.5996   44.410   0.8359   45.520   0.8599 -1.113000 1.199000 
1 1 1   31    5   28 o   80.290   0.5151   80.020   0.7237   80.570   0.7333 -0.5503000 1.030000 
1 1 1   31    5   29 o   45.880   0.6077   45.330   0.8552   46.430   0.8637 -1.097000 1.215000 
1 1 1   31    5   30 o   58.570   0.5688   59.760   0.7464   57.390   0.8585 2.370000 1.138000 
1 1 1   31    5   31 o   16.890   1.4580   17.120   2.0170   16.660   2.1050 0.4577000 2.915000 
1 1 1   31    5   32 o   41.690   0.6573   40.920   0.9276   42.470   0.9315 -1.550000 1.315000 
1 1 1   31    5   33 o   22.360   1.1080   22.650   1.4950   22.070   1.6350 0.5805000 2.215000 
1 1 1   31    5   34 o   20.830   1.2230   19.440   1.8290   22.230   1.6260 -2.788000 2.447000 
1 1 1   31    5   35 o   35.290   0.7630   35.310   1.0500   35.270   1.1080 0.3431000E-01 1.526000 
1 1 1   31    5   36 o   22.220   1.1880   21.810   1.6680   22.640   1.6930 -0.8228000 2.377000 
1 1 1   31    5   37 o   61.460   0.5584   61.340   0.7893   61.580   0.7901 -0.2393000 1.117000 
1 1 1   31    5   38 o   68.540   0.5374   67.720   0.7588   69.360   0.7611 -1.639000 1.075000 
1 1 1   31    5   39 o   12.160   2.0130   12.250   2.9140   12.070   2.7790 0.1775000 4.027000 
1 1 1   31    5   40 o   12.560   1.9410   12.410   2.8170   12.720   2.6730 -0.3118000 3.883000 
1 1 1   31    5   41 o   15.810   1.7010   15.500   2.2980   16.120   2.5080 -0.6191000 3.402000 
1 1 1   31    5   42 o   24.650   1.1070   25.010   1.4440   24.300   1.6790 0.7093000 2.214000 
1 1 1   31    5   43 o   18.390   1.3530   18.860   1.8120   17.920   2.0100 0.9401000 2.706000 
1 1 1   31    5   44 o   19.840   1.2300   19.610   1.7180   20.070   1.7620 -0.4523000 2.461000 
1 1 1   31    5   45 o   10.540   2.2240   10.330   3.1240   10.750   3.1680 -0.4190000 4.449000 
1 1 1   31    5   46 o   12.520   1.8550   12.780   2.5820   12.250   2.6660 0.5296000 3.711000 
1 1 1   31    5   47 o   9.9230   2.1670   11.400   3.1210   8.4440   3.0060 2.958000 4.333000 
1 1 1   31    5   48 o   9.3050   2.1170   11.150   3.0580   7.4570   2.9290 3.697000 4.234000 
1 1 1   31    5   49 o   30.100   0.7754   30.420   1.0830   29.780   1.1100 0.6408000 1.551000 
1 1 1   31    5   50 o   26.300   0.9047   26.250   1.2840   26.350   1.2750 -0.1066000 1.809000 
1 1 1   31    5   51 o   7.6910   2.2920   10.560   3.9330   4.8210   2.3570 5.740000 4.585000 
1 1 1   31    5   52 o   11.970   2.4910   13.860   3.9450   10.070   3.0440 3.795000 4.983000 
1 1 1   31    5   53 o   12.320   2.0200   14.770   2.7740   9.8760   2.9380 4.890000 4.041000 
1 1 1   31    5   54 o   6.2530   1.9490   6.2570   2.8330   6.2480   2.6780 0.8704000E-02 3.898000 
1 1 1   31    5   55 o   12.980   1.7740   15.020   2.3320   10.950   2.6740 4.073000 3.548000 
1 1 1   31    6    0 o   65.670   0.7680   65.670   0.7680   65.670   0.7680 0.000000 0.000000 
1 1 1   31    6    1 o   42.580   0.6960   42.350   0.9618   42.810   1.0060 -0.4530000 1.392000 
1 1 1   31    6    2 o  140.300   0.6875  142.300   0.9852  138.400   0.9592 3.845000 1.375000 
1 1 1   31    6    3 o   59.490   0.6027   58.990   0.7732   60.000   0.9249 -1.009000 1.205000 
1 1 1   31    6    4 o  114.400   0.5984  114.700   0.8486  114.200   0.8439 0.4390000 1.197000 
1 1 1   31    6    5 o  161.400   0.7670  161.000   1.0830  161.800   1.0860 -0.7553000 1.534000 
1 1 1   31    6    6 o   95.900   0.5471   96.580   0.7738   95.220   0.7735 1.360000 1.094000 
1 1 1   31    6    7 o   95.590   0.5488   95.150   0.7766   96.030   0.7757 -0.8804000 1.098000 
1 1 1   31    6    8 o   59.450   0.5590   59.120   0.7990   59.780   0.7818 -0.6586000 1.118000 
1 1 1   31    6    9 o   33.410   0.8145   34.090   1.1410   32.720   1.1630 1.377000 1.629000 
1 1 1   31    6   10 o   28.910   0.9063   29.000   1.2580   28.810   1.3050 0.1861000 1.813000 
1 1 1   31    6   11 o   92.890   0.5341   92.240   0.7461   93.550   0.7644 -1.314000 1.068000 
1 1 1   31    6   12 o   23.840   1.0290   24.370   1.3870   23.320   1.5220 1.049000 2.059000 
1 1 1   31    6   13 o   46.160   0.5934   46.380   0.8473   45.940   0.8311 0.4416000 1.187000 
1 1 1   31    6   14 o  115.600   0.5922  116.200   0.8394  115.000   0.8357 1.164000 1.184000 
1 1 1   31    6   15 o   45.720   0.5746   45.120   0.8026   46.310   0.8224 -1.189000 1.149000 
1 1 1   31    6   16 o   66.320   0.5127   66.550   0.7254   66.090   0.7247 0.4623000 1.025000 
1 1 1   31    6   17 o   97.980   0.5810   96.900   0.8703   99.070   0.7698 -2.176000 1.162000 
1 1 1   31    6   18 o   14.290   2.1300   20.130   2.3270   8.4490   3.5680 11.69000 4.259000 
1 1 1   31    6   19 o   59.710   0.5095   59.090   0.7218   60.330   0.7193 -1.235000 1.019000 
1 1 1   31    6   20 o   95.670   0.5300   94.720   0.7427   96.610   0.7562 -1.882000 1.060000 
1 1 1   31    6   21 o   77.380   0.4975   77.830   0.7042   76.920   0.7030 0.9147000 0.9950000 
1 1 1   31    6   22 o   76.250   0.4964   76.380   0.7032   76.130   0.7007 0.2487000 0.9927000 
1 1 1   31    6   23 o   48.900   0.5603   49.760   0.7854   48.050   0.7994 1.707000 1.121000 
1 1 1   31    6   24 o   6.4390   1.9340   7.4060   2.9310   5.4720   2.5240 1.933000 3.868000 
1 1 1   31    6   25 o   67.380   0.5012   67.770   0.7105   67.000   0.7070 0.7752000 1.002000 
1 1 1   31    6   26 o  102.400   0.5529  102.900   0.7865  102.000   0.7773 0.9045000 1.106000 
1 1 1   31    6   27 o   56.590   0.5362   56.880   0.7564   56.290   0.7601 0.5916000 1.072000 
1 1 1   31    6   28 o   79.830   0.5125   79.850   0.7288   79.810   0.7207 0.4062000E-01 1.025000 
1 1 1   31    6   29 o   35.730   0.7442   35.120   1.0890   36.350   1.0140 -1.226000 1.488000 
1 1 1   31    6   30 o   71.730   0.5226   71.680   0.7418   71.770   0.7363 -0.9129000E-01 1.045000 
1 1 1   31    6   31 o   34.860   0.7449   35.530   1.0390   34.190   1.0680 1.333000 1.490000 
1 1 1   31    6   32 o   54.820   0.5511   55.060   0.7736   54.580   0.7852 0.4767000 1.102000 
1 1 1   31    6   33 o   34.490   0.7471   34.640   1.0270   34.340   1.0850 0.2998000 1.494000 
1 1 1   31    6   34 o   11.890   2.1980   12.320   2.9380   11.460   3.2710 0.8569000 4.397000 
1 1 1   31    6   35 o   21.580   1.2660   18.300   2.0410   24.850   1.5010 -6.555000 2.533000 
1 1 1   31    6   36 o   24.110   1.0690   24.750   1.4610   23.480   1.5620 1.268000 2.139000 
1 1 1   31    6   37 o   23.300   1.0910   24.050   1.5400   22.550   1.5450 1.499000 2.182000 
1 1 1   31    6   38 o   32.680   0.7824   34.070   1.0920   31.280   1.1200 2.799000 1.565000 
1 1 1   31    6   39 o   18.540   1.3600   18.390   2.0450   18.700   1.7920 -0.3094000 2.719000 
1 1 1   31    6   40 f   23.470   1.1210   24.590   1.4590   22.350   1.7030 2.243000 2.243000 
1 1 1   31    6   41 o   31.220   0.9497   29.200   1.2570   33.240   1.4240 -4.045000 1.899000 
1 1 1   31    6   42 o   21.980   1.1730   22.000   1.6420   21.950   1.6770 0.5808000E-01 2.347000 
1 1 1   31    6   43 o   18.060   1.3670   16.930   1.9900   19.200   1.8760 -2.275000 2.735000 
1 1 1   31    6   44 o   13.510   1.7960   12.070   2.7200   14.950   2.3440 -2.873000 3.591000 
1 1 1   31    6   45 o   21.570   1.4590   14.610   2.2590   28.530   1.8490 -13.92000 2.919000 
1 1 1   31    6   46 o   6.6350   1.9790   6.5150   2.7650   6.7540   2.8330 -0.2388000 3.959000 
1 1 1   31    6   47 o   35.960   0.6941   36.020   0.9604   35.900   1.0020 0.1146000 1.388000 
1 1 1   31    6   48 f   5.6690   1.8810   6.6630   3.0140   4.6760   2.2520 1.987000 3.762000 
1 1 1   31    6   49 o   10.530   2.2370   11.290   3.3530   9.7610   2.9630 1.529000 4.475000 
1 1 1   31    6   50 o   8.7540   2.2230   8.9710   3.2980   8.5370   2.9810 0.4337000 4.445000 
1 1 1   31    6   51 o   5.8750   1.9430   4.5130   2.2460   7.2370   3.1720 -2.724000 3.887000 
1 1 1   31    6   52 o   14.060   1.8090   12.050   2.9500   16.060   2.0960 -4.011000 3.619000 
1 1 1   31    6   53 o   19.580   1.2420   17.930   1.9850   21.240   1.4940 -3.311000 2.484000 
1 1 1   31    6   54 o   8.0870   2.1120   9.1920   3.1480   6.9820   2.8160 2.210000 4.224000 
1 1 1   31    7    0 o  110.100   0.8338  110.100   0.8338  110.100   0.8338 0.000000 0.000000 
1 1 1   31    7    1 o  121.700   0.6259  121.100   0.8793  122.300   0.8910 -1.135000 1.252000 
1 1 1   31    7    2 o  150.000   0.7240  151.700   1.0330  148.300   1.0150 3.397000 1.448000 
1 1 1   31    7    3 o   31.930   0.8778   32.760   1.2320   31.100   1.2510 1.651000 1.756000 
1 1 1   31    7    4 o   94.490   0.5427   94.670   0.7704   94.310   0.7647 0.3614000 1.085000 
1 1 1   31    7    5 o   68.830   0.5353   69.930   0.7522   67.730   0.7618 2.205000 1.071000 
1 1 1   31    7    6 o   69.430   0.5341   69.310   0.7494   69.550   0.7612 -0.2406000 1.068000 
1 1 1   31    7    7 f  111.500   0.5867  111.400   0.8267  111.700   0.8327 -0.2714000 1.173000 
1 1 1   31    7    8 o   64.030   0.5314   62.630   0.7580   65.430   0.7450 -2.801000 1.063000 
1 1 1   31    7    9 o   34.810   0.7756   34.560   1.0840   35.060   1.1100 -0.4937000 1.551000 
1 1 1   31    7   10 o   51.690   0.5797   51.840   0.8022   51.540   0.8370 0.2946000 1.159000 
1 1 1   31    7   11 o   99.030   0.5507   98.320   0.7740   99.750   0.7837 -1.427000 1.101000 
1 1 1   31    7   12 o   57.650   0.5389   57.560   0.7825   57.750   0.7413 -0.1856000 1.078000 
1 1 1   31    7   13 o   34.840   0.7565   33.910   1.1070   35.780   1.0320 -1.875000 1.513000 
1 1 1   31    7   14 o   46.790   0.5869   46.970   0.8203   46.620   0.8396 0.3484000 1.174000 
1 1 1   31    7   15 o   83.780   0.5111   83.480   0.7214   84.080   0.7242 -0.6055000 1.022000 
1 1 1   31    7   16 o   66.950   0.5478   66.240   0.7284   67.650   0.8183 -1.409000 1.096000 
1 1 1   31    7   17 o   47.270   0.6345   46.720   0.9593   47.820   0.8307 -1.107000 1.269000 
1 1 1   31    7   18 o   75.650   0.5404   76.140   0.7099   75.160   0.8149 0.9745000 1.081000 
1 1 1   31    7   19 o   53.550   0.5348   52.990   0.7656   54.110   0.7469 -1.119000 1.070000 
1 1 1   31    7   20 o   41.140   0.6242   41.290   0.8896   41.000   0.8758 0.2923000 1.248000 
1 1 1   31    7   21 o   58.360   0.5060   58.690   0.7115   58.030   0.7196 0.6598000 1.012000 
1 1 1   31    7   22 o   56.990   0.5120   56.770   0.7248   57.210   0.7234 -0.4405000 1.024000 
1 1 1   31    7   23 o   24.130   1.0030   26.450   1.2520   21.810   1.5660 4.636000 2.005000 
1 1 1   31    7   24 f   34.150   0.7224   35.290   0.9786   33.000   1.0630 2.294000 1.445000 
1 1 1   31    7   25 o   67.960   0.4982   68.010   0.7070   67.920   0.7021 0.9568000E-01 0.9964000 
1 1 1   31    7   26 o   40.250   0.6370   39.900   0.8935   40.600   0.9080 -0.7012000 1.274000 
1 1 1   31    7   27 o   34.030   0.7769   34.370   0.9973   33.690   1.1920 0.6817000 1.554000 
1 1 1   31    7   28 o   38.240   0.7313   39.670   0.9443   36.800   1.1170 2.876000 1.463000 
1 1 1   31    7   29 o   29.620   0.8511   28.910   1.2460   30.320   1.1600 -1.412000 1.702000 
1 1 1   31    7   30 o   52.540   0.5609   51.910   0.8016   53.170   0.7848 -1.254000 1.122000 
1 1 1   31    7   31 o   48.330   0.5978   48.750   0.8540   47.900   0.8367 0.8473000 1.196000 
1 1 1   31    7   32 o   72.120   0.5263   71.440   0.7458   72.800   0.7429 -1.355000 1.053000 
1 1 1   31    7   33 o   11.240   2.1680   10.330   3.1840   12.140   2.9440 -1.813000 4.337000 
1 1 1   31    7   34 o   45.170   0.6313   45.280   0.8816   45.060   0.9039 0.2230000 1.263000 
1 1 1   31    7   35 o   22.190   1.1680   20.370   1.8220   24.010   1.4610 -3.635000 2.335000 
1 1 1   31    7   36 o   34.220   0.7694   35.390   1.1290   33.040   1.0460 2.342000 1.539000 
1 1 1   31    7   37 o   22.810   1.1850   24.110   1.4580   21.500   1.8690 2.608000 2.371000 
1 1 1   31    7   38 o   30.480   0.9116   31.540   1.2050   29.420   1.3680 2.122000 1.823000 
1 1 1   31    7   39 o   43.440   0.6692   43.530   0.9151   43.350   0.9766 0.1823000 1.338000 
1 1 1   31    7   40 o   36.420   0.7551   35.650   1.0800   37.180   1.0560 -1.530000 1.510000 
1 1 1   31    7   41 o   48.870   0.6576   48.870   0.8407   48.870   1.0110 0.2724000E-02 1.315000 
1 1 1   31    7   42 o   10.900   2.0900   12.420   2.7110   9.3790   3.1830 3.040000 4.181000 
1 1 1   31    7   43 o   15.880   1.6640   18.950   1.7880   12.810   2.8080 6.142000 3.329000 
1 1 1   31    7   44 o   29.260   0.8476   30.060   1.1390   28.460   1.2560 1.598000 1.695000 
1 1 1   31    7   45 o   17.740   1.2900   17.450   1.7950   18.040   1.8520 -0.5828000 2.579000 
1 1 1   31    7   46 o   12.190   2.0850   10.350   3.4380   14.030   2.3600 -3.687000 4.170000 
1 1 1   31    7   47 o   26.540   1.1220   28.360   1.6030   24.730   1.5700 3.629000 2.243000 
1 1 1   31    7   48 o   21.830   1.2770   21.010   2.1160   22.640   1.4320 -1.634000 2.555000 
1 1 1   31    7   49 o   27.130   0.9918   25.270   1.6260   29.000   1.1360 -3.725000 1.984000 
1 1 1   31    7   50 o   5.7470   1.8420   6.8850   2.9300   4.6080   2.2340 2.276000 3.685000 
1 1 1   31    7   51 o   7.6010   2.0550   9.7000   3.2200   5.5030   2.5530 4.197000 4.109000 
1 1 1   31    7   52 o   16.290   1.5400   15.720   2.4120   16.860   1.9170 -1.140000 3.081000 
1 1 1   31    7   53 o   19.190   1.2590   20.660   1.7260   17.720   1.8330 2.933000 2.518000 
1 1 1   31    7   54 o   10.630   2.1170   10.650   3.1350   10.610   2.8450 0.4050000E-01 4.233000 
1 1 1   31    8    0 o  113.100   0.8511  113.100   0.8511  113.100   0.8511 0.000000 0.000000 
1 1 1   31    8    1 o   81.130   0.5783   80.560   0.8770   81.700   0.7541 -1.139000 1.157000 
1 1 1   31    8    2 o  188.000   0.8755  187.600   1.2360  188.300   1.2410 -0.6952000 1.751000 
1 1 1   31    8    3 o  148.400   0.7154  148.900   1.0130  147.900   1.0100 0.9915000 1.431000 
1 1 1   31    8    4 o   26.280   1.0460   25.220   1.5540   27.340   1.4010 -2.121000 2.092000 
1 1 1   31    8    5 o   33.470   0.7988   31.900   1.2050   35.050   1.0490 -3.157000 1.598000 
1 1 1   31    8    6 o  102.900   0.5609  103.200   0.8017  102.500   0.7846 0.6961000 1.122000 
1 1 1   31    8    7 o   70.210   0.5316   70.390   0.7588   70.020   0.7446 0.3750000 1.063000 
1 1 1   31    8    8 o   22.280   1.1460   21.940   1.6690   22.630   1.5720 -0.6923000 2.293000 
1 1 1   31    8    9 o   7.4110   2.1080   7.5030   3.0130   7.3190   2.9500 0.1838000 4.217000 
1 1 1   31    8   10 o   31.940   0.7981   33.020   1.1100   30.870   1.1470 2.154000 1.596000 
1 1 1   31    8   11 o   75.440   0.5142   76.970   0.7429   73.910   0.7110 3.056000 1.028000 
1 1 1   31    8   12 o   42.570   0.6444   42.110   0.9194   43.040   0.9033 -0.9241000 1.289000 
1 1 1   31    8   13 o  156.100   0.7420  155.500   1.0450  156.700   1.0540 -1.244000 1.484000 
1 1 1   31    8   14 o   42.800   0.6288   42.270   0.9070   43.320   0.8712 -1.050000 1.258000 
1 1 1   31    8   15 o   49.170   0.5708   50.040   0.7968   48.300   0.8176 1.742000 1.142000 
1 1 1   31    8   16 o   71.620   0.5449   71.680   0.6992   71.560   0.8361 0.1209000 1.090000 
1 1 1   31    8   17 o   88.460   0.5686   87.910   0.8634   89.010   0.7403 -1.102000 1.137000 
1 1 1   31    8   18 o   67.030   0.5064   66.860   0.7153   67.200   0.7170 -0.3474000 1.013000 
1 1 1   31    8   19 o   69.030   0.4978   68.490   0.6991   69.570   0.7088 -1.084000 0.9956000 
1 1 1   31    8   20 o   49.540   0.5538   49.380   0.7934   49.700   0.7729 -0.3240000 1.108000 
1 1 1   31    8   21 o   33.750   0.7319   34.980   0.9677   32.520   1.0980 2.460000 1.464000 
1 1 1   31    8   22 o   84.210   0.5079   83.930   0.7177   84.480   0.7190 -0.5513000 1.016000 
1 1 1   31    8   23 o   89.570   0.5198   89.930   0.7335   89.210   0.7366 0.7194000 1.040000 
1 1 1   31    8   24 o   34.020   0.7622   34.400   0.9769   33.630   1.1700 0.7673000 1.524000 
1 1 1   31    8   25 o   74.630   0.4977   74.780   0.7040   74.470   0.7039 0.3195000 0.9955000 
1 1 1   31    8   26 o   27.500   0.8809   29.590   1.1690   25.400   1.3180 4.182000 1.762000 
1 1 1   31    8   27 o   33.020   0.7544   33.560   1.0420   32.480   1.0910 1.080000 1.509000 
1 1 1   31    8   28 o   43.530   0.6581   42.840   0.8828   44.230   0.9763 -1.388000 1.316000 
1 1 1   31    8   29 o   15.840   1.8870   16.750   2.6730   14.940   2.6630 1.812000 3.773000 
1 1 1   31    8   30 o   60.390   0.5360   60.160   0.7633   60.630   0.7526 -0.4706000 1.072000 
1 1 1   31    8   31 o   69.740   0.5252   70.000   0.7418   69.490   0.7438 0.5093000 1.050000 
1 1 1   31    8   32 o   37.930   0.6782   36.650   1.0090   39.200   0.9064 -2.545000 1.356000 
1 1 1   31    8   33 o   55.580   0.5336   55.810   0.7959   55.360   0.7110 0.4514000 1.067000 
1 1 1   31    8   34 o   39.330   0.6673   39.370   0.9998   39.280   0.8841 0.8251000E-01 1.335000 
1 1 1   31    8   35 o   44.080   0.6678   43.600   0.9328   44.550   0.9559 -0.9522000 1.336000 
1 1 1   31    8   36 o   59.310   0.5596   59.170   0.7833   59.460   0.7994 -0.2964000 1.119000 
1 1 1   31    8   37 o   18.500   1.5160   18.830   2.0590   18.170   2.2260 0.6555000 3.032000 
1 1 1   31    8   38 o   42.210   0.6721   42.210   0.9202   42.200   0.9798 0.7603000E-02 1.344000 
1 1 1   31    8   39 o   56.170   0.5800   56.050   0.8055   56.300   0.8346 -0.2463000 1.160000 
1 1 1   31    8   40 o   23.850   1.0910   21.580   1.6330   26.110   1.4480 -4.529000 2.182000 
1 1 1   31    8   41 o   46.080   0.6463   45.840   0.8958   46.330   0.9318 -0.4877000 1.293000 
1 1 1   31    8   42 o   20.030   1.2830   20.560   1.6750   19.490   1.9440 1.070000 2.566000 
1 1 1   31    8   43 o   12.660   2.2130   13.620   3.2230   11.700   3.0330 1.923000 4.426000 
1 1 1   31    8   44 o   29.480   1.0040   30.090   1.5320   28.870   1.2990 1.224000 2.009000 
1 1 1   31    8   45 o   8.7270   2.1970   11.760   3.4100   5.6990   2.7720 6.056000 4.395000 
1 1 1   31    8   46 o   11.550   2.1770   11.450   3.4070   11.650   2.7100 -0.1950000 4.354000 
1 1 1   31    8   47 o   27.130   0.9724   27.870   1.5050   26.380   1.2310 1.497000 1.945000 
1 1 1   31    8   48 o   28.340   0.9068   27.680   1.3700   29.010   1.1880 -1.336000 1.814000 
1 1 1   31    8   49 o   18.300   1.4870   16.060   2.3440   20.540   1.8290 -4.479000 2.973000 
1 1 1   31    8   50 o   5.5250   2.6100   5.5250   2.6100  ?   ?       ?      ? 
1 1 1   31    8   51 o   16.410   1.8340   17.170   2.6530   15.660   2.5330 1.507000 3.668000 
1 1 1   31    8   52 f   18.150   1.3500   18.140   2.0500   18.150   1.7570 -0.6283000E-02 2.700000 
1 1 1   31    8   53 o   18.720   1.2810   18.720   1.9250   18.720   1.6910 -0.3345000E-02 2.563000 
1 1 1   31    8   54 o   10.810   1.9670   7.6710   3.2010   13.950   2.2870 -6.280000 3.934000 
1 1 1   31    9    0 o  140.100   0.9710  140.100   0.9710  140.100   0.9710 0.000000 0.000000 
1 1 1   31    9    1 o   50.130   0.6196   49.120   0.8692   51.140   0.8831 -2.025000 1.239000 
1 1 1   31    9    2 o  130.600   0.6525  130.600   0.9232  130.600   0.9224 -0.7579000E-01 1.305000 
1 1 1   31    9    3 o  156.000   0.7461  157.100   1.0620  155.000   1.0480 2.108000 1.492000 
1 1 1   31    9    4 f   16.310   1.5780   17.390   2.0840   15.220   2.3700 2.161000 3.156000 
1 1 1   31    9    5 o   47.450   0.6221   47.540   0.8789   47.360   0.8808 0.1718000 1.244000 
1 1 1   31    9    6 o   75.800   0.5229   75.420   0.7408   76.180   0.7382 -0.7580000 1.046000 
1 1 1   31    9    7 o   71.650   0.5185   71.160   0.7263   72.130   0.7400 -0.9699000 1.037000 
1 1 1   31    9    8 f   21.540   1.1860   21.710   1.6160   21.360   1.7360 0.3509000 2.372000 
1 1 1   31    9    9 o   51.370   0.5837   50.080   0.8270   52.650   0.8239 -2.567000 1.167000 
1 1 1   31    9   10 o   19.200   1.3430   19.250   1.8670   19.150   1.9310 0.9966000E-01 2.686000 
1 1 1   31    9   11 o   95.830   0.5449   95.690   0.7751   95.980   0.7660 -0.2966000 1.090000 
1 1 1   31    9   12 o   46.060   0.6182   45.390   0.8921   46.740   0.8560 -1.354000 1.236000 
1 1 1   31    9   13 o  138.500   0.6750  138.900   0.9580  138.100   0.9511 0.8081000 1.350000 
1 1 1   31    9   14 o   74.640   0.5127   74.130   0.7192   75.160   0.7307 -1.030000 1.025000 
1 1 1   31    9   15 o   26.010   0.9792   25.060   1.4370   26.970   1.3310 -1.901000 1.958000 
1 1 1   31    9   16 o   76.910   0.5071   76.910   0.7148   76.900   0.7196 0.7477000E-02 1.014000 
1 1 1   31    9   17 o   61.320   0.5664   60.480   0.8559   62.160   0.7419 -1.680000 1.133000 
1 1 1   31    9   18 o  105.700   0.5599  105.800   0.7933  105.700   0.7904 0.8383000E-01 1.120000 
1 1 1   31    9   19 o   40.910   0.6252   40.570   0.8898   41.250   0.8784 -0.6796000 1.250000 
1 1 1   31    9   20 o   63.780   0.4988   64.050   0.6968   63.500   0.7138 0.5514000 0.9975000 
1 1 1   31    9   21 o   36.530   0.6876   36.260   0.9843   36.790   0.9604 -0.5245000 1.375000 
1 1 1   31    9   22 o  152.300   0.7248  150.900   1.0180  153.600   1.0320 -2.648000 1.450000 
1 1 1   31    9   23 o   62.560   0.5138   62.010   0.7207   63.110   0.7324 -1.108000 1.028000 
1 1 1   31    9   24 o   44.760   0.6515   44.760   0.8399   44.750   0.9961 0.1223000E-01 1.303000 
1 1 1   31    9   25 o   50.360   0.5481   50.440   0.7827   50.290   0.7674 0.1512000 1.096000 
1 1 1   31    9   26 o   46.750   0.5735   46.380   0.8168   47.120   0.8053 -0.7347000 1.147000 
1 1 1   31    9   27 o   25.770   0.9388   24.460   1.3960   27.090   1.2550 -2.636000 1.878000 
1 1 1   31    9   28 o   32.170   0.7930   32.540   1.1000   31.800   1.1430 0.7447000 1.586000 
1 1 1   31    9   29 o   68.770   0.4959   68.800   0.7242   68.730   0.6777 0.6345000E-01 0.9918000 
1 1 1   31    9   30 o   73.360   0.4996   74.030   0.7344   72.700   0.6775 1.327000 0.9992000 
1 1 1   31    9   31 o   41.510   0.6360   41.530   0.9303   41.480   0.8676 0.4616000E-01 1.272000 
1 1 1   31    9   32 o   20.650   1.2710   19.860   1.8490   21.440   1.7440 -1.579000 2.542000 
1 1 1   31    9   33 o   43.860   0.6517   44.000   0.9148   43.710   0.9286 0.2894000 1.303000 
1 1 1   31    9   34 o   53.740   0.5877   54.490   0.8140   52.990   0.8478 1.505000 1.175000 
1 1 1   31    9   35 o   58.830   0.5702   57.610   0.7998   60.050   0.8130 -2.438000 1.140000 
1 1 1   31    9   36 o   37.970   0.7670   38.750   1.0550   37.190   1.1140 1.557000 1.534000 
1 1 1   31    9   37 o   48.760   0.6182   49.110   0.8494   48.400   0.8985 0.7105000 1.236000 
1 1 1   31    9   38 o   17.020   1.6320   15.790   2.4680   18.250   2.1360 -2.458000 3.264000 
1 1 1   31    9   39 o   60.010   0.5496   59.700   0.7680   60.320   0.7865 -0.6170000 1.099000 
1 1 1   31    9   40 o   38.230   0.8449   38.040   1.3290   38.410   1.0440 -0.3642000 1.690000 
1 1 1   31    9   41 o   30.600   1.0220   30.050   1.5990   31.160   1.2730 -1.107000 2.044000 
1 1 1   31    9   42 o   17.010   1.7880   16.550   2.8940   17.470   2.1010 -0.9181000 3.576000 
1 1 1   31    9   43 o   14.580   2.0160   15.220   3.1400   13.940   2.5300 1.281000 4.033000 
1 1 1   31    9   44 o   28.730   0.9242   27.640   1.4230   29.820   1.1790 -2.176000 1.848000 
1 1 1   31    9   45 o   10.190   2.2110   10.830   3.1560   9.5490   3.0960 1.284000 4.421000 
1 1 1   31    9   46 o   6.3640   1.9220   5.1490   2.4430   7.5780   2.9690 -2.429000 3.845000 
1 1 1   31    9   47 o   15.660   1.8420   12.340   3.2410   18.980   1.7540 -6.646000 3.685000 
1 1 1   31    9   48 o   35.550   0.7258   35.600   1.0900   35.500   0.9588 0.1038000 1.452000 
1 1 1   31    9   49 o   19.820   1.3210   17.880   2.1390   21.750   1.5500 -3.872000 2.642000 
1 1 1   31    9   50 o   12.490   1.9030   7.9160   3.3370   17.070   1.8280 -9.152000 3.805000 
1 1 1   31    9   51 o   21.350   1.3930   19.020   2.4110   23.670   1.3950 -4.645000 2.786000 
1 1 1   31    9   52 o   6.3510   1.9440   6.0400   2.7220   6.6630   2.7780 -0.6226000 3.889000 
1 1 1   31    9   53 o   15.880   1.6530   15.650   2.6400   16.110   1.9880 -0.4613000 3.305000 
1 1 1   31    9   54 o   16.380   1.5840   16.340   2.4990   16.420   1.9480 -0.8110000E-01 3.169000 
1 1 1   31   10    0 o  205.700   1.3430  205.700   1.3430  205.700   1.3430 0.000000 0.000000 
1 1 1   31   10    1 o   47.060   0.6481   47.010   0.8939   47.120   0.9386 -0.1020000 1.296000 
1 1 1   31   10    2 o   75.570   0.5727   75.450   0.8699   75.690   0.7450 -0.2326000 1.145000 
1 1 1   31   10    3 o   97.880   0.5498   97.440   0.7749   98.330   0.7802 -0.8946000 1.100000 
1 1 1   31   10    4 o   27.770   0.9718   28.770   1.2890   26.760   1.4550 2.008000 1.944000 
1 1 1   31   10    5 o  100.100   0.5630  100.500   0.7991   99.780   0.7934 0.7446000 1.126000 
1 1 1   31   10    6 o   82.060   0.5208   81.740   0.7388   82.380   0.7344 -0.6429000 1.042000 
1 1 1   31   10    7 o   59.460   0.5425   59.610   0.7772   59.310   0.7571 0.2995000 1.085000 
1 1 1   31   10    8 o   46.990   0.6092   48.670   0.8554   45.310   0.8675 3.361000 1.218000 
1 1 1   31   10    9 o   69.610   0.5174   70.040   0.7372   69.180   0.7262 0.8657000 1.035000 
1 1 1   31   10   10 o   54.480   0.5497   54.550   0.7729   54.420   0.7820 0.1237000 1.099000 
1 1 1   31   10   11 o   62.050   0.5309   61.970   0.7448   62.120   0.7569 -0.1524000 1.062000 
1 1 1   31   10   12 o   41.720   0.6598   42.050   0.9187   41.380   0.9473 0.6768000 1.320000 
1 1 1   31   10   13 o   74.480   0.5153   75.120   0.7251   73.850   0.7325 1.270000 1.031000 
1 1 1   31   10   14 o   25.250   0.9890   26.570   1.3290   23.940   1.4650 2.632000 1.978000 
1 1 1   31   10   15 o  126.200   0.6289  125.300   0.8855  127.100   0.8933 -1.800000 1.258000 
1 1 1   31   10   16 o   30.670   0.8660   30.620   1.3300   30.720   1.1090 -0.9453000E-01 1.732000 
1 1 1   31   10   17 o   31.240   0.7795   31.000   1.0700   31.470   1.1340 -0.4639000 1.559000 
1 1 1   31   10   18 o   90.030   0.5241   90.200   0.7422   89.850   0.7401 0.3513000 1.048000 
1 1 1   31   10   19 o   36.300   0.6685   36.680   0.9080   35.930   0.9813 0.7550000 1.337000 
1 1 1   31   10   20 o   18.010   1.2840   17.300   1.8420   18.710   1.7910 -1.406000 2.569000 
1 1 1   31   10   21 o   40.090   0.6374   40.960   0.8839   39.220   0.9185 1.739000 1.275000 
1 1 1   31   10   22 o  140.400   0.6778  139.200   0.9518  141.500   0.9652 -2.290000 1.356000 
1 1 1   31   10   23 o   48.010   0.6271   47.470   0.8205   48.560   0.9486 -1.087000 1.254000 
1 1 1   31   10   24 o   73.810   0.5074   73.380   0.7182   74.240   0.7168 -0.8615000 1.015000 
1 1 1   31   10   25 o   66.890   0.5073   67.130   0.7120   66.640   0.7228 0.4976000 1.015000 
1 1 1   31   10   26 o   21.320   1.0900   19.940   1.6850   22.700   1.3830 -2.761000 2.180000 
1 1 1   31   10   27 o   42.900   0.6398   42.920   0.8861   42.880   0.9231 0.3963000E-01 1.280000 
1 1 1   31   10   28 o   34.520   0.7395   34.440   1.0240   34.600   1.0670 -0.1569000 1.479000 
1 1 1   31   10   29 o   43.240   0.6327   44.210   0.8563   42.280   0.9316 1.929000 1.265000 
1 1 1   31   10   30 f   59.330   0.5540   59.620   0.7673   59.040   0.7993 0.5811000 1.108000 
1 1 1   31   10   31 o   79.590   0.5264   79.000   0.7411   80.180   0.7478 -1.178000 1.053000 
1 1 1   31   10   32 o   36.030   0.7570   37.320   1.0220   34.740   1.1170 2.583000 1.514000 
1 1 1   31   10   33 o   14.550   1.8570   13.110   2.7940   15.990   2.4480 -2.880000 3.715000 
1 1 1   31   10   34 o   54.240   0.5967   53.420   0.8477   55.050   0.8401 -1.629000 1.193000 
1 1 1   31   10   35 o   70.780   0.5335   70.560   0.7492   70.990   0.7597 -0.4290000 1.067000 
1 1 1   31   10   36 o   71.450   0.5347   71.840   0.7448   71.050   0.7675 0.7943000 1.069000 
1 1 1   31   10   37 o   61.730   0.6322   61.350   0.9866   62.100   0.7910 -0.7510000 1.264000 
1 1 1   31   10   38 o   27.240   1.1260   27.040   1.7410   27.450   1.4280 -0.4081000 2.252000 
1 1 1   31   10   39 o   45.760   0.7406   45.850   1.1610   45.660   0.9199 0.1950000 1.481000 
1 1 1   31   10   40 o   32.680   1.0300   34.010   1.5200   31.350   1.3910 2.661000 2.060000 
1 1 1   31   10   41 o   6.9010   2.1190   6.7150   2.9820   7.0860   3.0120 -0.3713000 4.239000 
1 1 1   31   10   42 o   23.690   1.1500   21.450   1.8340   25.930   1.3870 -4.482000 2.300000 
1 1 1   31   10   43 o   32.930   0.8408   34.470   1.2020   31.390   1.1760 3.082000 1.682000 
1 1 1   31   10   44 o   25.700   1.1920   27.990   1.6300   23.410   1.7380 4.576000 2.383000 
1 1 1   31   10   45 f   25.750   1.0210   26.680   1.4490   24.820   1.4400 1.862000 2.043000 
1 1 1   31   10   46 o   6.2210   2.7460  ?   ?    6.2210   2.7460      ?      ? 
1 1 1   31   10   47 o   18.190   1.7150   14.050   3.0850   22.330   1.4970 -8.281000 3.429000 
1 1 1   31   10   48 o   8.5330   2.1790   7.8740   3.1580   9.1920   3.0040 -1.318000 4.359000 
1 1 1   31   10   49 o   14.240   1.8370   13.210   2.9370   15.260   2.2080 -2.051000 3.674000 
1 1 1   31   10   50 o   6.4780   1.9470   5.4860   2.6060   7.4700   2.8940 -1.984000 3.895000 
1 1 1   31   10   51 o   7.5990   2.1860   8.1730   3.3030   7.0250   2.8650 1.148000 4.372000 
1 1 1   31   10   52 o   8.1860   2.2080   9.0520   3.3320   7.3200   2.8970 1.732000 4.415000 
1 1 1   31   10   53 o   9.6530   2.2460   10.190   3.3040   9.1120   3.0420 1.083000 4.491000 
1 1 1   31   10   54 o   20.380   1.1150   20.260   1.5670   20.500   1.5880 -0.2369000 2.230000 
1 1 1   31   11    0 o  122.700   0.8921  122.700   0.8921  122.700   0.8921 0.000000 0.000000 
1 1 1   31   11    1 o   68.910   0.5304   68.910   0.7535   68.910   0.7467 0.6088000E-02 1.061000 
1 1 1   31   11    2 o   37.680   0.7334   37.130   1.0580   38.230   1.0160 -1.097000 1.467000 
1 1 1   31   11    3 o   63.960   0.5335   64.520   0.7462   63.410   0.7627 1.104000 1.067000 
1 1 1   31   11    4 o   30.870   0.8931   30.660   1.2670   31.080   1.2590 -0.4170000 1.786000 
1 1 1   31   11    5 o  129.400   0.6446  129.900   0.9157  129.000   0.9074 0.8306000 1.289000 
1 1 1   31   11    6 o   71.230   0.5238   71.610   0.7436   70.850   0.7379 0.7608000 1.048000 
1 1 1   31   11    7 o   75.390   0.5209   76.140   0.7444   74.640   0.7289 1.500000 1.042000 
1 1 1   31   11    8 o   71.800   0.5161   72.230   0.7375   71.370   0.7221 0.8586000 1.032000 
1 1 1   31   11    9 o  120.100   0.6122  120.400   0.8704  119.700   0.8612 0.7060000 1.224000 
1 1 1   31   11   10 o   70.820   0.5597   70.230   0.7345   71.420   0.8446 -1.188000 1.119000 
1 1 1   31   11   11 f   37.970   0.6875   37.470   0.9906   38.470   0.9536 -0.9930000 1.375000 
1 1 1   31   11   12 o   77.430   0.5183   77.140   0.7272   77.720   0.7388 -0.5827000 1.037000 
1 1 1   31   11   13 o   35.800   0.7405   35.490   1.0650   36.120   1.0290 -0.6351000 1.481000 
1 1 1   31   11   14 o   79.750   0.5152   78.830   0.7234   80.680   0.7338 -1.844000 1.030000 
1 1 1   31   11   15 o   61.000   0.6643   61.480   0.8396   60.520   1.0300 0.9576000 1.329000 
1 1 1   31   11   16 o   27.600   0.9401   29.010   1.3220   26.200   1.3370 2.813000 1.880000 
1 1 1   31   11   17 o   13.020   1.8320   12.530   2.6580   13.520   2.5230 -0.9941000 3.665000 
1 1 1   31   11   18 o   52.290   0.5418   53.000   0.7484   51.580   0.7837 1.423000 1.084000 
1 1 1   31   11   19 o   13.970   1.6440   13.550   2.3870   14.390   2.2620 -0.8456000 3.288000 
1 1 1   31   11   20 o   18.910   1.2420   18.540   1.7260   19.280   1.7860 -0.7403000 2.484000 
1 1 1   31   11   21 o   48.470   0.5524   48.570   0.7757   48.380   0.7867 0.1920000 1.105000 
1 1 1   31   11   22 o   49.100   0.5420   48.640   0.8045   49.550   0.7264 -0.9157000 1.084000 
1 1 1   31   11   23 o   46.390   0.5717   46.960   0.8367   45.820   0.7792 1.141000 1.143000 
1 1 1   31   11   24 o   73.070   0.4795   72.820   0.7111   73.310   0.6433 -0.4920000 0.9589000 
1 1 1   31   11   25 o   44.500   0.6111   45.460   0.8360   43.540   0.8916 1.918000 1.222000 
1 1 1   31   11   26 o   31.980   0.7834   31.040   1.1170   32.920   1.0990 -1.881000 1.567000 
1 1 1   31   11   27 o   47.890   0.5956   48.640   0.8183   47.150   0.8656 1.490000 1.191000 
1 1 1   31   11   28 o   54.750   0.5551   54.460   0.7829   55.040   0.7871 -0.5805000 1.110000 
1 1 1   31   11   29 f   35.530   0.7348   36.120   0.9982   34.940   1.0790 1.182000 1.470000 
1 1 1   31   11   30 o   82.770   0.5302   82.150   0.7403   83.390   0.7591 -1.237000 1.060000 
1 1 1   31   11   31 f   68.070   0.5319   68.330   0.7439   67.800   0.7604 0.5236000 1.064000 
1 1 1   31   11   32 o   68.400   0.5309   67.800   0.7362   69.010   0.7650 -1.209000 1.062000 
1 1 1   31   11   33 o   62.910   0.6091   62.370   0.9424   63.440   0.7721 -1.075000 1.218000 
1 1 1   31   11   34 o   92.800   0.6130   92.070   0.9341   93.530   0.7940 -1.461000 1.226000 
1 1 1   31   11   35 o   53.390   0.7710   53.210   1.2840   53.560   0.8533 -0.3564000 1.542000 
1 1 1   31   11   36 o   60.860   0.6285   61.470   0.9699   60.250   0.7995 1.228000 1.257000 
1 1 1   31   11   37 f   52.370   0.6332   52.340   0.9178   52.400   0.8727 -0.6113000E-01 1.266000 
1 1 1   31   11   38 f   38.270   0.7539   38.060   1.0930   38.490   1.0390 -0.4260000 1.508000 
1 1 1   31   11   39 o   22.220   1.2870   21.560   1.9780   22.870   1.6480 -1.309000 2.574000 
1 1 1   31   11   40 o   7.9890   2.4430   8.3930   3.5830   7.5850   3.3230 0.8083000 4.886000 
1 1 1   31   11   41 o   11.340   2.2690   11.830   3.2830   10.850   3.1340 0.9735000 4.539000 
1 1 1   31   11   42 o   13.850   1.9410   10.580   3.2940   17.110   2.0540 -6.530000 3.882000 
1 1 1   31   11   43 o   32.170   0.8636   31.660   1.2940   32.680   1.1440 -1.019000 1.727000 
1 1 1   31   11   44 o   17.210   1.5870   15.450   2.5590   18.970   1.8770 -3.522000 3.173000 
1 1 1   31   11   45 o   19.980   1.2610   20.130   1.8600   19.830   1.7040 0.3015000 2.522000 
1 1 1   31   11   46 o   11.060   2.2110   10.820   3.3250   11.290   2.9140 -0.4710000 4.421000 
1 1 1   31   11   47 o   24.410   1.0420   24.920   1.5270   23.900   1.4170 1.021000 2.083000 
1 1 1   31   11   48 o   6.0670   1.9350   5.9020   2.7180   6.2320   2.7530 -0.3297000 3.869000 
1 1 1   31   11   49 o   13.510   1.9780   16.340   2.6350   10.680   2.9520 5.661000 3.957000 
1 1 1   31   11   50 o   9.1540   2.2660   10.740   3.5150   7.5660   2.8610 3.176000 4.532000 
1 1 1   31   11   51 o   9.0980   2.2120   8.1120   3.2800   10.080   2.9700 -1.972000 4.425000 
1 1 1   31   11   52 o   12.490   2.1060   12.990   3.1760   12.000   2.7660 0.9920000 4.212000 
1 1 1   31   11   53 o   8.5340   2.1040   7.6190   2.9200   9.4490   3.0300 -1.829000 4.208000 
1 1 1   31   12    0 o   63.670   0.7815   63.670   0.7815   63.670   0.7815 0.000000 0.000000 
1 1 1   31   12    1 o   64.640   0.5346   63.980   0.7645   65.300   0.7475 -1.311000 1.069000 
1 1 1   31   12    2 o   54.370   0.5815   54.400   0.8144   54.330   0.8303 0.7546000E-01 1.163000 
1 1 1   31   12    3 o   81.510   0.5257   81.640   0.7396   81.380   0.7473 0.2640000 1.051000 
1 1 1   31   12    4 o   36.150   0.7765   36.600   1.0990   35.690   1.0980 0.9139000 1.553000 
1 1 1   31   12    5 o   49.490   0.5885   49.700   0.8347   49.280   0.8300 0.4169000 1.177000 
1 1 1   31   12    6 o   14.000   1.8760   12.150   2.9920   15.860   2.2650 -3.712000 3.753000 
1 1 1   31   12    7 o   12.930   1.9940   11.750   3.0810   14.100   2.5330 -2.343000 3.989000 
1 1 1   31   12    8 o  114.100   0.5916  114.500   0.8410  113.700   0.8321 0.7417000 1.183000 
1 1 1   31   12    9 o   49.890   0.5807   50.360   0.8211   49.420   0.8213 0.9370000 1.161000 
1 1 1   31   12   10 o  103.200   0.5633  103.600   0.8012  102.800   0.7921 0.8037000 1.127000 
1 1 1   31   12   11 f   32.480   0.7837   31.520   1.1380   33.450   1.0780 -1.928000 1.567000 
1 1 1   31   12   12 o   34.520   0.7689   34.960   1.0770   34.090   1.0980 0.8719000 1.538000 
1 1 1   31   12   13 o   26.060   0.9709   26.240   1.3900   25.880   1.3550 0.3622000 1.942000 
1 1 1   31   12   14 o   28.070   1.0250   27.980   1.4430   28.150   1.4560 -0.1714000 2.050000 
1 1 1   31   12   15 o   72.810   0.5014   72.910   0.7083   72.710   0.7098 0.2043000 1.003000 
1 1 1   31   12   16 o   12.740   1.8480   14.810   2.2030   10.680   2.9680 4.129000 3.696000 
1 1 1   31   12   17 f   55.140   0.5220   54.460   0.7373   55.820   0.7391 -1.360000 1.044000 
1 1 1   31   12   18 o   15.010   1.5170   15.000   2.2270   15.020   2.0610 -0.1916000E-01 3.035000 
1 1 1   31   12   19 f   68.170   0.4721   68.270   0.6893   68.070   0.6454 0.1923000 0.9443000 
1 1 1   31   12   20 o   60.250   0.5224   60.500   0.7232   59.990   0.7541 0.5105000 1.045000 
1 1 1   31   12   21 o   27.890   0.8849   28.520   1.2120   27.270   1.2900 1.248000 1.770000 
1 1 1   31   12   22 o   45.600   0.7230   44.110   1.1590   47.080   0.8642 -2.968000 1.446000 
1 1 1   31   12   23 o   52.530   0.5651   53.590   0.7900   51.460   0.8083 2.131000 1.130000 
1 1 1   31   12   24 o   53.150   0.5518   53.810   0.7531   52.490   0.8068 1.324000 1.104000 
1 1 1   31   12   25 o   43.020   0.6423   43.640   0.8761   42.410   0.9395 1.232000 1.285000 
1 1 1   31   12   26 o   28.780   0.8809   29.530   1.1810   28.040   1.3070 1.497000 1.762000 
1 1 1   31   12   27 o   58.030   0.5394   57.480   0.7521   58.580   0.7734 -1.105000 1.079000 
1 1 1   31   12   28 o   38.490   0.7047   38.280   0.9757   38.700   1.0170 -0.4253000 1.409000 
1 1 1   31   12   29 o   40.100   0.8173   39.640   1.2790   40.550   1.0180 -0.9087000 1.635000 
1 1 1   31   12   30 o   94.390   0.6035   95.230   0.9217   93.550   0.7794 1.676000 1.207000 
1 1 1   31   12   31 o   16.960   1.7980   18.720   2.5020   15.200   2.5820 3.524000 3.595000 
1 1 1   31   12   32 o   79.020   0.5889   78.180   0.8880   79.870   0.7738 -1.694000 1.178000 
1 1 1   31   12   33 o   54.510   0.6033   54.330   0.8520   54.690   0.8545 -0.3580000 1.207000 
1 1 1   31   12   34 o   88.170   0.5538   88.080   0.7897   88.250   0.7766 -0.1702000 1.108000 
1 1 1   31   12   35 o   39.430   0.7641   37.990   1.1350   40.880   1.0240 -2.888000 1.528000 
1 1 1   31   12   36 o   18.370   1.6350   20.910   2.0830   15.840   2.5210 5.071000 3.270000 
1 1 1   31   12   37 o   34.650   0.8787   32.900   1.3470   36.390   1.1290 -3.490000 1.757000 
1 1 1   31   12   38 o   10.700   2.2520   12.470   3.1580   8.9310   3.2100 3.538000 4.503000 
1 1 1   31   12   39 o   20.850   1.5380   17.700   2.4430   24.010   1.8680 -6.311000 3.076000 
1 1 1   31   12   40 o   7.7950   2.3700   8.2620   3.5730   7.3280   3.1160 0.9349000 4.740000 
1 1 1   31   12   41 o   6.3180   2.0090   6.8490   3.0080   5.7870   2.6650 1.062000 4.019000 
1 1 1   31   12   42 o   11.060   2.2240   10.400   3.2400   11.710   3.0470 -1.313000 4.448000 
1 1 1   31   12   43 f   30.560   1.0920   31.910   1.7870   29.210   1.2560 2.699000 2.184000 
1 1 1   31   12   44 o   24.000   1.1400   22.330   1.8090   25.670   1.3860 -3.342000 2.279000 
1 1 1   31   12   45 o   33.370   0.7857   32.260   1.1740   34.490   1.0450 -2.228000 1.571000 
1 1 1   31   12   46 o   13.760   2.3270   12.690   3.7210   14.830   2.7970 -2.134000 4.655000 
1 1 1   31   12   47 o   36.970   0.7282   36.760   1.0700   37.170   0.9881 -0.4073000 1.456000 
1 1 1   31   12   48 o   10.590   2.2790   11.430   3.3590   9.7450   3.0810 1.687000 4.558000 
1 1 1   31   12   49 o   21.430   1.2930   21.120   2.0840   21.740   1.5320 -0.6142000 2.586000 
1 1 1   31   12   50 o   18.390   1.4880   19.000   2.3680   17.790   1.8040 1.203000 2.977000 
1 1 1   31   12   51 o   14.780   1.6470   15.180   2.2680   14.380   2.3880 0.7995000 3.293000 
1 1 1   31   12   52 o   19.700   1.2180   17.480   1.9080   21.910   1.5140 -4.430000 2.436000 
1 1 1   31   12   53 o   15.300   1.5850   15.870   2.0770   14.720   2.3950 1.149000 3.171000 
1 1 1   31   13    0 o   57.180   0.8130   57.180   0.8130   57.180   0.8130 0.000000 0.000000 
1 1 1   31   13    1 o   54.480   0.5685   53.760   0.8239   55.200   0.7835 -1.437000 1.137000 
1 1 1   31   13    2 o  100.700   0.5619  100.200   0.7944  101.100   0.7949 -0.8998000 1.124000 
1 1 1   31   13    3 o   35.340   0.7681   34.210   1.1050   36.470   1.0670 -2.257000 1.536000 
1 1 1   31   13    4 o  110.500   0.5878  111.800   0.8361  109.200   0.8264 2.520000 1.176000 
1 1 1   31   13    5 o   83.940   0.5260   83.740   0.7469   84.140   0.7408 -0.4051000 1.052000 
1 1 1   31   13    6 o   28.940   0.8942   28.960   1.2750   28.920   1.2540 0.3816000E-01 1.788000 
1 1 1   31   13    7 o   25.050   1.0260   25.340   1.4610   24.760   1.4410 0.5772000 2.052000 
1 1 1   31   13    8 o  107.200   0.5737  108.000   0.8145  106.500   0.8081 1.547000 1.147000 
1 1 1   31   13    9 o   41.300   0.6751   41.060   0.9657   41.540   0.9437 -0.4825000 1.350000 
1 1 1   31   13   10 o   96.380   0.5466   96.990   0.7732   95.770   0.7728 1.218000 1.093000 
1 1 1   31   13   11 o   43.340   0.6911   43.410   0.9158   43.270   1.0350 0.1452000 1.382000 
1 1 1   31   13   12 o   7.9640   2.1840   7.0800   2.9910   8.8490   3.1820 -1.769000 4.367000 
1 1 1   31   13   13 o   78.260   0.5589   78.550   0.8452   77.980   0.7314 0.5783000 1.118000 
1 1 1   31   13   14 o   23.790   0.9767   23.660   1.4510   23.920   1.3080 -0.2578000 1.953000 
1 1 1   31   13   15 o   75.430   0.5113   75.110   0.7177   75.750   0.7285 -0.6406000 1.023000 
1 1 1   31   13   16 o   37.470   0.6877   37.700   0.9496   37.240   0.9951 0.4568000 1.375000 
1 1 1   31   13   17 o   60.360   0.5171   61.190   0.7231   59.520   0.7394 1.666000 1.034000 
1 1 1   31   13   18 o   54.780   0.5344   54.050   0.7497   55.510   0.7618 -1.455000 1.069000 
1 1 1   31   13   19 o   98.010   0.5418   98.900   0.7657   97.130   0.7669 1.771000 1.084000 
1 1 1   31   13   20 o   18.430   1.3320   18.730   1.7870   18.140   1.9770 0.5953000 2.665000 
1 1 1   31   13   21 o   89.770   0.5274   89.610   0.7382   89.930   0.7534 -0.3215000 1.055000 
1 1 1   31   13   22 o   46.320   0.5983   47.240   0.8045   45.390   0.8858 1.840000 1.197000 
1 1 1   31   13   23 o   9.9460   2.1440   10.840   2.9120   9.0570   3.1480 1.778000 4.289000 
1 1 1   31   13   24 o   14.700   2.0360   15.160   2.8330   14.230   2.9240 0.9334000 4.071000 
1 1 1   31   13   25 o   24.100   1.1430   26.780   1.5790   21.420   1.6530 5.357000 2.286000 
1 1 1   31   13   26 o   48.150   0.6614   48.530   1.0090   47.760   0.8558 0.7659000 1.323000 
1 1 1   31   13   27 o   23.050   1.2330   23.270   1.8680   22.820   1.6120 0.4444000 2.467000 
1 1 1   31   13   28 o   82.330   0.5343   81.470   0.7596   83.180   0.7517 -1.704000 1.069000 
1 1 1   31   13   29 o   35.410   0.8028   33.500   1.2290   37.320   1.0330 -3.814000 1.606000 
1 1 1   31   13   30 o   40.390   0.7136   40.800   1.0260   39.980   0.9918 0.8168000 1.427000 
1 1 1   31   13   31 o   18.070   1.5130   18.180   2.2160   17.960   2.0590 0.2197000 3.025000 
1 1 1   31   13   32 o   48.800   0.6845   47.530   0.9479   50.070   0.9876 -2.546000 1.369000 
1 1 1   31   13   33 o   22.820   1.2540   20.360   1.9770   25.280   1.5430 -4.921000 2.508000 
1 1 1   31   13   34 o   30.990   0.9421   30.630   1.4020   31.340   1.2590 -0.7059000 1.884000 
1 1 1   31   13   35 o   49.170   0.6570   49.730   0.9470   48.610   0.9110 1.112000 1.314000 
1 1 1   31   13   36 o   20.470   1.5170   19.820   2.1580   21.120   2.1320 -1.306000 3.033000 
1 1 1   31   13   37 o   24.510   1.2030   22.690   1.9220   26.330   1.4460 -3.640000 2.405000 
1 1 1   31   13   38 o   47.630   0.6793   47.850   0.9658   47.400   0.9556 0.4591000 1.359000 
1 1 1   31   13   39 o   24.420   1.5860   23.810   2.6480   25.030   1.7480 -1.215000 3.173000 
1 1 1   31   13   40 o   28.320   1.0070   27.630   1.5150   29.010   1.3280 -1.380000 2.015000 
1 1 1   31   13   41 o   7.5940   2.1940   7.3870   3.1450   7.8000   3.0600 -0.4132000 4.388000 
1 1 1   31   13   42 o   15.410   1.7340   16.850   2.2810   13.970   2.6140 2.871000 3.469000 
1 1 1   31   13   43 o   29.450   1.0290   29.640   1.6080   29.270   1.2860 0.3689000 2.059000 
1 1 1   31   13   44 o   43.950   0.6623   43.820   0.9634   44.080   0.9092 -0.2560000 1.325000 
1 1 1   31   13   45 o   27.630   0.9347   26.000   1.4500   29.260   1.1800 -3.256000 1.869000 
1 1 1   31   13   46 o   17.600   1.4140   17.980   1.9710   17.210   2.0270 0.7779000 2.827000 
1 1 1   31   13   47 o   37.380   0.7700   36.960   1.2050   37.810   0.9595 -0.8492000 1.540000 
1 1 1   31   13   48 o   23.050   1.1940   22.250   1.9170   23.850   1.4250 -1.604000 2.388000 
1 1 1   31   13   49 o   17.270   1.6620   15.490   2.8220   19.050   1.7550 -3.560000 3.323000 
1 1 1   31   13   50 o   13.560   1.8290   15.740   2.2480   11.380   2.8860 4.360000 3.658000 
1 1 1   31   13   51 o   18.520   1.2980   17.650   1.9500   19.380   1.7130 -1.733000 2.595000 
1 1 1   31   13   52 o   14.380   1.6440   14.390   2.3270   14.360   2.3220 0.3681000E-01 3.288000 
1 1 1   31   13   53 o   15.860   1.5480   16.830   1.9680   14.890   2.3900 1.945000 3.097000 
1 1 1   31   14    0 o   44.950   0.8926   44.950   0.8926   44.950   0.8926 0.000000 0.000000 
1 1 1   31   14    1 o   34.640   0.7962   35.190   1.1080   34.080   1.1430 1.117000 1.592000 
1 1 1   31   14    2 o  120.600   0.6195  121.500   0.8832  119.700   0.8690 1.816000 1.239000 
1 1 1   31   14    3 o   36.030   0.7408   35.860   1.0560   36.190   1.0390 -0.3335000 1.482000 
1 1 1   31   14    4 o   74.690   0.5317   75.100   0.7442   74.280   0.7596 0.8213000 1.063000 
1 1 1   31   14    5 o   92.510   0.5394   92.290   0.7635   92.720   0.7622 -0.4292000 1.079000 
1 1 1   31   14    6 o   13.970   1.7210   15.600   2.2470   12.340   2.6070 3.264000 3.442000 
1 1 1   31   14    7 o   19.410   1.3690   18.100   1.9910   20.720   1.8800 -2.621000 2.739000 
1 1 1   31   14    8 o  102.900   0.5680  104.400   0.8026  101.500   0.8039 2.917000 1.136000 
1 1 1   31   14    9 o   18.980   1.4680   17.980   1.9510   19.980   2.1940 -1.997000 2.936000 
1 1 1   31   14   10 o   36.900   1.0140   33.890   1.6400   39.910   1.1950 -6.023000 2.029000 
1 1 1   31   14   11 o   42.620   0.7669   43.190   1.0270   42.050   1.1390 1.140000 1.534000 
1 1 1   31   14   12 o   50.300   0.5964   50.960   0.8169   49.650   0.8691 1.308000 1.193000 
1 1 1   31   14   13 o   48.600   0.5880   48.210   0.8146   49.000   0.8482 -0.7872000 1.176000 
1 1 1   31   14   14 o   15.920   1.5510   17.800   1.8740   14.050   2.4730 3.750000 3.103000 
1 1 1   31   14   15 o   37.910   0.6707   37.630   0.9194   38.190   0.9768 -0.5682000 1.341000 
1 1 1   31   14   16 o   32.470   0.8423   31.070   1.2690   33.870   1.1070 -2.799000 1.685000 
1 1 1   31   14   17 o   68.030   0.5630   68.560   0.8533   67.500   0.7345 1.059000 1.126000 
1 1 1   31   14   18 o   88.820   0.5722   89.480   0.8658   88.160   0.7485 1.318000 1.144000 
1 1 1   31   14   19 o   21.060   1.3710   20.310   2.1140   21.820   1.7470 -1.517000 2.742000 
1 1 1   31   14   20 o   15.680   1.8930   17.710   2.2330   13.660   3.0570 4.049000 3.786000 
1 1 1   31   14   21 o   84.970   0.5304   84.740   0.7563   85.200   0.7438 -0.4574000 1.061000 
1 1 1   31   14   22 o   7.7310   2.1360   8.8410   3.1680   6.6220   2.8660 2.218000 4.271000 
1 1 1   31   14   23 o   21.010   1.2260   21.450   1.7420   20.580   1.7250 0.8751000 2.451000 
1 1 1   31   14   24 o   77.500   0.5335   77.540   0.7672   77.460   0.7416 0.8025000E-01 1.067000 
1 1 1   31   14   25 f   24.710   1.0760   23.820   1.6330   25.590   1.4010 -1.767000 2.151000 
1 1 1   31   14   26 o   71.720   0.5355   71.810   0.7629   71.620   0.7517 0.1884000 1.071000 
1 1 1   31   14   27 o   19.130   1.4290   17.580   2.1910   20.670   1.8340 -3.087000 2.858000 
1 1 1   31   14   28 o   50.900   0.6097   50.540   0.8821   51.270   0.8419 -0.7270000 1.219000 
1 1 1   31   14   29 o   25.450   1.0950   24.080   1.6900   26.820   1.3920 -2.742000 2.189000 
1 1 1   31   14   30 o   23.500   1.1560   23.400   1.6730   23.600   1.5950 -0.1992000 2.311000 
1 1 1   31   14   31 f   22.980   1.3700   23.180   2.0130   22.790   1.8590 0.3841000 2.740000 
1 1 1   31   14   32 o   33.710   0.8508   34.270   1.2080   33.160   1.1980 1.114000 1.702000 
1 1 1   31   14   33 o   23.370   1.2250   23.260   1.8230   23.480   1.6380 -0.2121000 2.451000 
1 1 1   31   14   34 o   21.070   1.3670   19.570   2.1900   22.570   1.6370 -2.990000 2.734000 
1 1 1   31   14   35 o   46.070   0.6797   46.350   0.9737   45.790   0.9485 0.5645000 1.359000 
1 1 1   31   14   36 o   18.880   1.7170   20.800   2.1250   16.970   2.6970 3.832000 3.433000 
1 1 1   31   14   37 o   25.880   1.1390   25.930   1.7290   25.830   1.4830 0.1052000 2.278000 
1 1 1   31   14   38 o   29.960   1.1400   30.330   1.6370   29.590   1.5860 0.7399000 2.280000 
1 1 1   31   14   39 o   9.6980   2.4400   10.720   3.7040   8.6730   3.1790 2.050000 4.881000 
1 1 1   31   14   40 o   9.6160   1.9730   5.9360   2.7580   13.300   2.8210 -7.359000 3.945000 
1 1 1   31   14   41 o   6.3070   2.0000   6.2220   2.8460   6.3930   2.8110 -0.1709000 4.000000 
1 1 1   31   14   42 o   5.2470   1.7670   5.2540   2.5120   5.2390   2.4860 0.1546000E-01 3.534000 
1 1 1   31   14   43 o   15.160   1.7400   14.170   2.6760   16.150   2.2260 -1.976000 3.481000 
1 1 1   31   14   44 o   24.940   1.0610   25.500   1.5090   24.390   1.4930 1.112000 2.123000 
1 1 1   31   14   45 o   31.520   0.9253   31.390   1.4480   31.650   1.1520 -0.2637000 1.851000 
1 1 1   31   14   46 o   18.680   1.6960   14.110   3.0110   23.240   1.5600 -9.134000 3.392000 
1 1 1   31   14   47 f   27.000   1.0020   26.220   1.5520   27.770   1.2680 -1.556000 2.004000 
1 1 1   31   14   48 o   23.620   1.0570   25.320   1.3590   21.920   1.6190 3.401000 2.113000 
1 1 1   31   14   49 o   7.9520   2.1770   8.4880   3.0510   7.4150   3.1050 1.074000 4.353000 
1 1 1   31   14   50 o   8.6290   2.1630   7.8160   3.0760   9.4410   3.0420 -1.624000 4.326000 
1 1 1   31   14   51 o   18.360   1.3220   19.810   1.7390   16.910   1.9930 2.902000 2.645000 
1 1 1   31   14   52 o   15.840   1.5310   15.770   2.1670   15.900   2.1630 -0.1263000 3.062000 
1 1 1   31   14   53 o   15.680   1.7700   16.310   2.7090   15.050   2.2790 1.261000 3.540000 
1 1 1   31   15    0 o   52.750   0.8649   52.750   0.8649   52.750   0.8649 0.000000 0.000000 
1 1 1   31   15    1 o   45.000   0.6868   43.940   0.9905   46.060   0.9516 -2.115000 1.374000 
1 1 1   31   15    2 o   68.740   0.5514   69.120   0.7677   68.350   0.7919 0.7748000 1.103000 
1 1 1   31   15    3 o   26.950   1.0570   26.950   1.5400   26.950   1.4490 0.7637000E-02 2.115000 
1 1 1   31   15    4 o   44.110   0.7092   43.770   0.9652   44.450   1.0390 -0.6711000 1.418000 
1 1 1   31   15    5 o   36.380   0.8523   35.170   1.1910   37.600   1.2200 -2.427000 1.705000 
1 1 1   31   15    6 o   15.500   1.8830   18.520   2.1570   12.470   3.0880 6.050000 3.766000 
1 1 1   31   15    7 o   73.500   0.5891   72.020   0.7773   74.990   0.8853 -2.971000 1.178000 
1 1 1   31   15    8 o   48.480   0.7042   47.280   0.9590   49.680   1.0320 -2.393000 1.408000 
1 1 1   31   15    9 o   54.380   1.2710   54.380   1.2710  ?   ?       ?      ? 
1 1 1   31   15   10 o   24.680   1.5040   26.000   1.8600   23.370   2.3630 2.630000 3.007000 
1 1 1   31   15   11 o   99.470   0.6572   98.900   0.9258  100.000   0.9330 -1.143000 1.314000 
1 1 1   31   15   12 o   72.120   0.5252   72.240   0.7394   72.000   0.7462 0.2433000 1.050000 
1 1 1   31   15   13 o   29.090   0.8899   28.940   1.2750   29.240   1.2420 -0.2923000 1.780000 
1 1 1   31   15   14 o   18.850   1.3700   17.380   2.0860   20.330   1.7770 -2.955000 2.740000 
1 1 1   31   15   15 o   22.740   1.1350   20.740   1.7300   24.740   1.4700 -3.993000 2.270000 
1 1 1   31   15   16 o   57.590   0.5480   57.490   0.7883   57.700   0.7615 -0.2096000 1.096000 
1 1 1   31   15   17 o   45.460   0.6408   44.420   0.9082   46.490   0.9041 -2.067000 1.282000 
1 1 1   31   15   18 o  106.300   0.5725  106.900   0.8188  105.700   0.8005 1.247000 1.145000 
1 1 1   31   15   19 o   33.230   0.7988   30.770   1.1870   35.700   1.0700 -4.929000 1.598000 
1 1 1   31   15   20 o   19.970   1.2790   20.780   1.7730   19.160   1.8440 1.622000 2.558000 
1 1 1   31   15   21 o   46.610   0.6220   46.420   0.8939   46.800   0.8651 -0.3765000 1.244000 
1 1 1   31   15   22 o   79.320   0.5268   80.060   0.7557   78.570   0.7341 1.489000 1.054000 
1 1 1   31   15   23 o   22.640   1.2510   24.640   1.7960   20.640   1.7410 4.001000 2.502000 
1 1 1   31   15   24 o   91.940   0.5499   91.990   0.7790   91.890   0.7765 0.1083000 1.100000 
1 1 1   31   15   25 o   39.230   0.7326   39.940   1.0640   38.520   1.0070 1.420000 1.465000 
1 1 1   31   15   26 o   46.550   0.6597   45.770   0.9650   47.340   0.8999 -1.571000 1.319000 
1 1 1   31   15   27 o   67.600   0.5512   67.750   0.8062   67.450   0.7518 0.2988000 1.102000 
1 1 1   31   15   28 o   23.860   1.1400   23.100   1.7390   24.630   1.4740 -1.531000 2.280000 
1 1 1   31   15   29 o   33.620   0.8530   32.050   1.3060   35.190   1.0970 -3.147000 1.706000 
1 1 1   31   15   30 o   19.190   1.5950   20.350   2.0860   18.040   2.4140 2.315000 3.190000 
1 1 1   31   15   31 o   35.070   0.8533   34.810   1.2490   35.330   1.1630 -0.5183000 1.707000 
1 1 1   31   15   32 o   42.810   0.7097   43.220   1.0230   42.390   0.9836 0.8301000 1.419000 
1 1 1   31   15   33 o   29.930   0.9691   29.570   1.4200   30.290   1.3190 -0.7172000 1.938000 
1 1 1   31   15   34 o   35.260   0.8409   36.230   1.1920   34.300   1.1860 1.927000 1.682000 
1 1 1   31   15   35 o   33.150   0.9048   33.530   1.2990   32.770   1.2590 0.7598000 1.810000 
1 1 1   31   15   36 o   22.250   1.3410   22.630   1.9690   21.860   1.8220 0.7644000 2.683000 
1 1 1   31   15   37 o   21.320   1.4000   18.760   2.3010   23.890   1.5960 -5.137000 2.800000 
1 1 1   31   15   38 o   34.060   1.0550   33.970   1.5870   34.140   1.3890 -0.1771000 2.109000 
1 1 1   31   15   39 o   15.920   1.8130   14.050   2.9570   17.780   2.0990 -3.727000 3.626000 
1 1 1   31   15   40 o   24.560   1.1370   24.800   1.6680   24.320   1.5450 0.4785000 2.274000 
1 1 1   31   15   41 o   14.230   1.9150   13.940   2.8710   14.510   2.5370 -0.5731000 3.831000 
1 1 1   31   15   42 o   12.150   2.2090   14.510   2.7090   9.7870   3.4910 4.722000 4.418000 
1 1 1   31   15   43 o   37.390   0.7971   36.620   1.2390   38.170   1.0030 -1.550000 1.594000 
1 1 1   31   15   44 o   15.510   1.9440   10.830   3.5030   20.180   1.6860 -9.349000 3.887000 
1 1 1   31   15   45 o   38.230   0.9120   36.750   1.5670   39.710   0.9339 -2.961000 1.824000 
1 1 1   31   15   46 o   32.210   0.8046   31.950   1.1400   32.470   1.1360 -0.5176000 1.609000 
1 1 1   31   15   47 o   22.610   1.0680   23.330   1.4850   21.890   1.5350 1.446000 2.136000 
1 1 1   31   15   48 o   16.250   1.5540   16.480   2.1300   16.020   2.2650 0.4679000 3.109000 
1 1 1   31   15   49 o   9.5040   2.2470   10.530   2.9800   8.4750   3.3620 2.059000 4.493000 
1 1 1   31   15   50 o   24.890   1.0250   24.860   1.4830   24.920   1.4160 -0.6152000E-01 2.051000 
1 1 1   31   15   51 o   20.630   1.1830   21.220   1.6250   20.040   1.7210 1.182000 2.366000 
1 1 1   31   15   52 o   10.010   2.1500   11.000   2.9870   9.0060   3.0950 1.998000 4.301000 
1 1 1   31   16    0 f   25.830   1.5740   25.830   1.5740   25.830   1.5740 0.000000 0.000000 
1 1 1   31   16    1 o   33.940   0.8720   35.680   1.1570   32.200   1.3050 3.479000 1.744000 
1 1 1   31   16    2 o   45.480   0.6865   45.220   0.9783   45.740   0.9635 -0.5214000 1.373000 
1 1 1   31   16    3 o   59.300   0.6412   58.790   0.9123   59.800   0.9012 -1.015000 1.282000 
1 1 1   31   16    4 o   63.710   0.6034   64.370   0.7884   63.060   0.9136 1.307000 1.207000 
1 1 1   31   16    5 f   37.580   0.8855   35.130   1.2790   40.040   1.2250 -4.911000 1.771000 
1 1 1   31   16    6 o   10.890   2.4610   9.8630   3.6820   11.920   3.2650 -2.053000 4.921000 
1 1 1   31   16    7 o   28.850   1.3770   30.560   1.8440   27.150   2.0470 3.407000 2.755000 
1 1 1   31   16    8 o   30.570   1.0850   30.410   1.5000   30.730   1.5670 -0.3208000 2.169000 
1 1 1   31   16    9 o   59.950   0.6580   62.850   0.8947   57.050   0.9651 5.802000 1.316000 
1 1 1   31   16   10 o   26.740   0.9996   27.140   1.4460   26.350   1.3800 0.7958000 1.999000 
1 1 1   31   16   11 o   81.950   0.5377   82.080   0.7710   81.820   0.7496 0.2687000 1.075000 
1 1 1   31   16   12 o   42.810   0.6867   43.400   0.9808   42.220   0.9614 1.182000 1.373000 
1 1 1   31   16   13 o   77.630   0.5296   77.330   0.7511   77.930   0.7469 -0.5909000 1.059000 
1 1 1   31   16   14 o   32.420   0.8254   32.420   1.1950   32.420   1.1390 0.1617000E-02 1.651000 
1 1 1   31   16   15 o   25.020   1.0510   24.400   1.5340   25.630   1.4360 -1.224000 2.101000 
1 1 1   31   16   16 o   55.450   0.5602   56.020   0.8022   54.880   0.7823 1.144000 1.120000 
1 1 1   31   16   17 o   89.160   0.5366   89.100   0.7661   89.230   0.7515 -0.1224000 1.073000 
1 1 1   31   16   18 o   69.780   0.5269   69.920   0.7515   69.630   0.7388 0.2917000 1.054000 
1 1 1   31   16   19 o   40.140   0.6855   40.110   0.9857   40.170   0.9528 -0.5340000E-01 1.371000 
1 1 1   31   16   20 o   13.410   1.9510   14.640   2.5950   12.180   2.9150 2.460000 3.903000 
1 1 1   31   16   21 o   15.080   1.7830   13.350   2.8540   16.810   2.1380 -3.465000 3.566000 
1 1 1   31   16   22 o   36.020   0.7811   35.990   1.1190   36.050   1.0900 -0.5529000E-01 1.562000 
1 1 1   31   16   23 o   54.740   0.6273   54.130   0.9774   55.350   0.7865 -1.220000 1.255000 
1 1 1   31   16   24 o   47.100   0.6476   47.460   0.9486   46.750   0.8820 0.7023000 1.295000 
1 1 1   31   16   25 o   35.830   0.7981   35.520   1.1760   36.140   1.0800 -0.6283000 1.596000 
1 1 1   31   16   26 o   41.510   0.7231   41.510   1.0630   41.510   0.9802 -0.5569000E-02 1.446000 
1 1 1   31   16   27 o   88.180   0.5551   87.640   0.7974   88.720   0.7725 -1.078000 1.110000 
1 1 1   31   16   28 o   56.880   0.5895   56.860   0.8595   56.890   0.8070 -0.2901000E-01 1.179000 
1 1 1   31   16   29 o   31.660   0.9084   31.620   1.3500   31.700   1.2160 -0.8581000E-01 1.817000 
1 1 1   31   16   30 o   47.090   0.6769   46.870   1.0010   47.320   0.9118 -0.4464000 1.354000 
1 1 1   31   16   31 o   41.030   0.7435   40.730   1.1040   41.340   0.9958 -0.6106000 1.487000 
1 1 1   31   16   32 o   26.570   1.0860   25.490   1.6300   27.660   1.4360 -2.166000 2.172000 
1 1 1   31   16   33 o   7.7920   2.2420   7.0640   3.0930   8.5190   3.2470 -1.455000 4.485000 
1 1 1   31   16   34 o   29.840   1.0040   28.490   1.5290   31.190   1.3020 -2.700000 2.008000 
1 1 1   31   16   35 o   40.650   0.7852   41.570   1.1120   39.740   1.1090 1.832000 1.570000 
1 1 1   31   16   36 o   18.440   1.6040   20.310   2.1060   16.560   2.4190 3.748000 3.207000 
1 1 1   31   16   37 o   34.490   0.8707   34.890   1.3000   34.100   1.1590 0.7938000 1.741000 
1 1 1   31   16   38 o   30.640   0.9645   32.470   1.3310   28.820   1.3970 3.648000 1.929000 
1 1 1   31   16   39 o   10.900   2.2200   13.430   3.0950   8.3680   3.1840 5.060000 4.440000 
1 1 1   31   16   40 f   27.830   1.0170   27.270   1.5440   28.390   1.3240 -1.115000 2.034000 
1 1 1   31   16   41 o   13.260   1.9850   9.7090   3.3050   16.810   2.2000 -7.103000 3.970000 
1 1 1   31   16   42 o   23.840   1.1970   23.090   1.8490   24.590   1.5210 -1.500000 2.394000 
1 1 1   31   16   43 o   22.370   1.3030   21.570   2.0630   23.160   1.5910 -1.590000 2.606000 
1 1 1   31   16   44 o   31.410   1.0510   32.910   1.7440   29.900   1.1750 3.009000 2.103000 
1 1 1   31   16   45 o   7.1800   2.0990   6.5190   2.9250   7.8400   3.0120 -1.320000 4.198000 
1 1 1   31   16   46 o   26.280   0.9698   24.840   1.4300   27.710   1.3110 -2.873000 1.940000 
1 1 1   31   16   47 o   15.310   1.6500   15.670   2.2840   14.960   2.3820 0.7058000 3.300000 
1 1 1   31   16   48 o   7.3080   2.2030   6.9040   2.9540   7.7120   3.2690 -0.8073000 4.406000 
1 1 1   31   16   49 o   7.0120   2.0800   7.3720   2.9830   6.6520   2.9000 0.7202000 4.160000 
1 1 1   31   16   50 o   20.550   1.2250   20.650   1.7420   20.440   1.7220 0.2103000 2.450000 
1 1 1   31   16   51 o   9.2790   2.1540   10.400   3.0380   8.1620   3.0560 2.234000 4.309000 
1 1 1   31   16   52 o   9.3470   2.1280   7.7150   3.0350   10.980   2.9850 -3.264000 4.257000 
1 1 1   31   17    0 o   26.250   1.6390   26.250   1.6390   26.250   1.6390 0.000000 0.000000 
1 1 1   31   17    1 o   23.130   2.0110   8.6220   3.7480   37.640   1.4580 -29.02000 4.021000 
1 1 1   31   17    2 o   47.610   1.3760   47.610   1.3760  ?   ?       ?      ? 
1 1 1   31   17    3 o   34.480   1.8020  ?   ?    34.480   1.8020      ?      ? 
1 1 1   31   17    4 o   54.050   0.9285   49.670   1.3730   58.440   1.2500 -8.768000 1.857000 
1 1 1   31   17    5 o   27.470   1.1690   26.430   1.7270   28.510   1.5750 -2.079000 2.338000 
1 1 1   31   17    6 o   30.110   1.0190   31.700   1.5440   28.510   1.3290 3.191000 2.037000 
1 1 1   31   17    7 o   47.840   0.6441   47.450   0.9328   48.230   0.8884 -0.7782000 1.288000 
1 1 1   31   17    8 o   39.930   0.7084   39.580   0.9988   40.280   1.0050 -0.7000000 1.417000 
1 1 1   31   17    9 o   84.270   0.5389   84.180   0.7679   84.350   0.7563 -0.1684000 1.078000 
1 1 1   31   17   10 o   39.450   0.7138   40.050   1.0190   38.850   0.9996 1.200000 1.428000 
1 1 1   31   17   11 f   88.820   0.5445   88.900   0.7795   88.730   0.7605 0.1744000 1.089000 
1 1 1   31   17   12 o   60.320   0.5607   60.360   0.8229   60.270   0.7620 0.8804000E-01 1.121000 
1 1 1   31   17   13 o   19.640   1.3620   19.740   2.0120   19.540   1.8350 0.2028000 2.723000 
1 1 1   31   17   14 o   24.550   1.0630   26.060   1.4620   23.050   1.5440 3.009000 2.126000 
1 1 1   31   17   15 o   80.020   0.5285   80.320   0.7651   79.730   0.7293 0.5872000 1.057000 
1 1 1   31   17   16 o   37.630   0.7487   38.490   1.0720   36.770   1.0450 1.726000 1.497000 
1 1 1   31   17   17 o   98.490   0.5587  100.000   0.7973   96.990   0.7827 3.010000 1.117000 
1 1 1   31   17   18 o   24.440   1.0940   25.000   1.5650   23.880   1.5280 1.117000 2.187000 
1 1 1   31   17   19 o   57.170   0.5551   56.600   0.7902   57.730   0.7800 -1.128000 1.110000 
1 1 1   31   17   20 o   44.590   0.6589   45.130   0.9617   44.040   0.9008 1.095000 1.318000 
1 1 1   31   17   21 o   37.630   0.7511   37.120   1.0950   38.150   1.0280 -1.022000 1.502000 
1 1 1   31   17   22 o   53.290   0.6286   53.630   0.8425   52.950   0.9332 0.6750000 1.257000 
1 1 1   31   17   23 o   67.850   0.5630   68.730   0.8209   66.980   0.7708 1.751000 1.126000 
1 1 1   31   17   24 o   37.530   0.7667   39.290   1.0790   35.770   1.0890 3.520000 1.533000 
1 1 1   31   17   25 o   17.380   1.6060   17.600   2.3360   17.160   2.2030 0.4440000 3.211000 
1 1 1   31   17   26 o   30.910   0.9145   32.190   1.2750   29.640   1.3120 2.548000 1.829000 
1 1 1   31   17   27 o  105.800   0.5879  105.800   0.8366  105.800   0.8262 -0.1831000E-01 1.176000 
1 1 1   31   17   28 o   45.350   0.6928   45.460   1.0180   45.240   0.9397 0.2281000 1.386000 
1 1 1   31   17   29 o   26.110   1.0820   25.870   1.5900   26.350   1.4670 -0.4785000 2.163000 
1 1 1   31   17   30 o   17.470   1.6730   16.680   2.5380   18.260   2.1800 -1.571000 3.345000 
1 1 1   31   17   31 o   35.790   0.8369   34.640   1.2460   36.940   1.1180 -2.301000 1.674000 
1 1 1   31   17   32 o   30.860   1.0280   32.740   1.3600   28.970   1.5420 3.767000 2.056000 
1 1 1   31   17   33 o   39.800   0.7934   39.720   1.1730   39.880   1.0680 -0.1561000 1.587000 
1 1 1   31   17   34 o   30.250   1.1150   27.940   1.8250   32.550   1.2810 -4.608000 2.230000 
1 1 1   31   17   35 o   38.090   0.8153   38.840   1.2080   37.350   1.0950 1.498000 1.631000 
1 1 1   31   17   36 o   10.590   2.3260   9.1040   3.4070   12.070   3.1660 -2.969000 4.651000 
1 1 1   31   17   37 f   27.040   1.2230   27.260   1.8080   26.820   1.6470 0.4486000 2.446000 
1 1 1   31   17   38 o   24.090   1.2000   23.290   1.8460   24.890   1.5340 -1.598000 2.400000 
1 1 1   31   17   39 o   21.940   1.2320   21.040   1.8210   22.850   1.6610 -1.811000 2.465000 
1 1 1   31   17   40 o   7.5790   2.2250   7.3550   3.2030   7.8030   3.0880 -0.4483000 4.449000 
1 1 1   31   17   41 o   21.660   1.6240   28.940   1.9710   14.380   2.5820 14.55000 3.248000 
1 1 1   31   17   42 o   23.350   1.2280   23.610   1.9070   23.080   1.5470 0.5236000 2.455000 
1 1 1   31   17   43 o   11.020   2.1690   11.000   3.0330   11.030   3.1010 -0.3484000E-01 4.338000 
1 1 1   31   17   44 o   14.130   2.1100   14.420   3.4160   13.850   2.4780 0.5687000 4.220000 
1 1 1   31   17   45 o   9.4210   2.1470   10.850   3.0420   7.9890   3.0310 2.865000 4.294000 
1 1 1   31   17   46 o   10.870   2.1390   10.020   3.1550   11.720   2.8900 -1.705000 4.279000 
1 1 1   31   17   47 o   14.890   1.7560   13.530   2.7630   16.240   2.1690 -2.702000 3.513000 
1 1 1   31   17   48 o   18.880   1.4090   19.000   2.0300   18.760   1.9530 0.2372000 2.817000 
1 1 1   31   17   49 o   7.6700   2.1580   7.5150   3.0320   7.8250   3.0710 -0.3097000 4.316000 
1 1 1   31   17   50 o   15.080   1.6810   12.740   2.6880   17.420   2.0190 -4.685000 3.362000 
1 1 1   31   17   51 o   10.930   2.0150   10.290   3.0550   11.580   2.6300 -1.295000 4.031000 
1 1 1   31   18    0 o   81.170   0.7873   81.170   0.7873   81.170   0.7873 0.000000 0.000000 
1 1 1   31   18    1 o   23.040   1.2090   21.370   1.7910   24.720   1.6260 -3.348000 2.419000 
1 1 1   31   18    2 o   50.840   0.6175   50.590   0.8678   51.090   0.8787 -0.5031000 1.235000 
1 1 1   31   18    3 o   73.830   0.5465   73.130   0.7695   74.520   0.7762 -1.384000 1.093000 
1 1 1   31   18    4 o   59.290   0.5780   59.780   0.8291   58.810   0.8056 0.9687000 1.156000 
1 1 1   31   18    5 o   57.820   0.5839   59.000   0.8337   56.650   0.8177 2.348000 1.168000 
1 1 1   31   18    6 o   32.220   0.8685   32.590   1.2520   31.860   1.2040 0.7310000 1.737000 
1 1 1   31   18    7 o   70.490   0.5478   70.900   0.7770   70.090   0.7723 0.8142000 1.096000 
1 1 1   31   18    8 o   28.850   0.9522   28.710   1.3740   28.990   1.3190 -0.2795000 1.904000 
1 1 1   31   18    9 f   57.380   0.5813   55.850   0.8148   58.910   0.8293 -3.057000 1.163000 
1 1 1   31   18   10 o   35.050   0.8031   34.030   1.1350   36.070   1.1360 -2.037000 1.606000 
1 1 1   31   18   11 o   14.480   1.8530   12.920   2.9140   16.040   2.2910 -3.117000 3.706000 
1 1 1   31   18   12 o   55.240   0.5687   55.120   0.8328   55.350   0.7746 -0.2343000 1.137000 
1 1 1   31   18   13 o   40.890   0.6822   40.420   1.0090   41.360   0.9183 -0.9388000 1.364000 
1 1 1   31   18   14 o   25.410   1.0110   25.530   1.4340   25.290   1.4250 0.2397000 2.021000 
1 1 1   31   18   15 o   75.460   0.5304   75.440   0.7594   75.470   0.7406 -0.3001000E-01 1.061000 
1 1 1   31   18   16 o   46.860   0.6175   48.410   0.8889   45.310   0.8575 3.104000 1.235000 
1 1 1   31   18   17 o   73.280   0.5783   73.710   0.8827   72.840   0.7473 0.8662000 1.157000 
1 1 1   31   18   18 o   29.660   0.9111   28.730   1.3720   30.590   1.1990 -1.852000 1.822000 
1 1 1   31   18   19 o   58.370   0.5500   57.940   0.7726   58.800   0.7829 -0.8647000 1.100000 
1 1 1   31   18   20 o   36.560   0.7445   37.020   1.0520   36.090   1.0530 0.9312000 1.489000 
1 1 1   31   18   21 o   82.870   0.5805   83.910   0.7694   81.830   0.8693 2.084000 1.161000 
1 1 1   31   18   22 o   73.710   0.5381   73.350   0.7738   74.070   0.7480 -0.7253000 1.076000 
1 1 1   31   18   23 o   40.330   0.7757   41.850   1.1620   38.810   1.0270 3.031000 1.551000 
1 1 1   31   18   24 o   29.630   1.0390   29.750   1.6150   29.500   1.3090 0.2556000 2.078000 
1 1 1   31   18   25 o   37.370   0.7483   37.300   1.1050   37.440   1.0090 -0.1456000 1.497000 
1 1 1   31   18   26 o   91.430   0.5554   91.700   0.7983   91.170   0.7725 0.5263000 1.111000 
1 1 1   31   18   27 o   81.640   0.5500   81.870   0.7808   81.410   0.7749 0.4568000 1.100000 
1 1 1   31   18   28 o   37.410   0.8110   36.260   1.1960   38.570   1.0950 -2.304000 1.622000 
1 1 1   31   18   29 o   30.100   0.9881   30.640   1.4450   29.560   1.3480 1.077000 1.976000 
1 1 1   31   18   30 f   27.430   1.0920   26.550   1.6840   28.320   1.3900 -1.772000 2.184000 
1 1 1   31   18   31 o   49.470   0.7234   50.580   0.9594   48.360   1.0830 2.226000 1.447000 
1 1 1   31   18   32 o   8.1890   2.2050   6.3110   2.8860   10.070   3.3350 -3.756000 4.410000 
1 1 1   31   18   33 o   25.520   1.1680   26.330   1.6510   24.700   1.6510 1.629000 2.335000 
1 1 1   31   18   34 o   10.860   2.4140   13.030   3.5250   8.6810   3.3000 4.352000 4.829000 
1 1 1   31   18   35 o   42.030   0.7487   42.890   1.0610   41.170   1.0570 1.727000 1.497000 
1 1 1   31   18   36 o   6.9250   2.1370   7.5780   3.1840   6.2720   2.8510 1.306000 4.274000 
1 1 1   31   18   37 o   15.500   1.9150   16.710   2.4550   14.290   2.9390 2.416000 3.829000 
1 1 1   31   18   38 o   7.3060   2.2350   7.7470   3.3210   6.8650   2.9920 0.8820000 4.470000 
1 1 1   31   18   39 o   42.300   0.7766   41.590   1.2250   43.020   0.9542 -1.429000 1.553000 
1 1 1   31   18   40 o   5.2980   1.7910   4.8940   2.4160   5.7010   2.6450 -0.8069000 3.583000 
1 1 1   31   18   42 o   42.860   0.6588   42.380   0.9277   43.340   0.9355 -0.9514000 1.318000 
1 1 1   31   18   43 o   11.240   2.2620   11.990   3.2970   10.490   3.0990 1.504000 4.525000 
1 1 1   31   18   44 o   10.090   1.9190   6.5730   2.8440   13.600   2.5780 -7.028000 3.838000 
1 1 1   31   18   45 o   9.0390   2.1900   7.6390   3.0520   10.440   3.1400 -2.799000 4.379000 
1 1 1   31   18   46 o   12.850   1.9770   14.600   2.5620   11.100   3.0110 3.498000 3.953000 
1 1 1   31   18   47 o   22.960   1.1140   22.280   1.6430   23.640   1.5070 -1.355000 2.229000 
1 1 1   31   18   48 o   18.960   1.3890   19.570   1.9390   18.350   1.9880 1.221000 2.777000 
1 1 1   31   18   49 o   13.250   1.8960   13.520   2.7870   12.990   2.5720 0.5266000 3.792000 
1 1 1   31   18   50 o   6.8300   1.9530   5.4970   2.5650   8.1630   2.9450 -2.666000 3.905000 
1 1 1   31   18   51 o   9.3750   2.1320   8.7590   3.1240   9.9910   2.9040 -1.232000 4.265000 
1 1 1   31   19    0 o   54.100   0.8580   54.100   0.8580   54.100   0.8580 0.000000 0.000000 
1 1 1   31   19    1 o   51.250   0.6096   50.940   0.8555   51.560   0.8687 -0.6207000 1.219000 
1 1 1   31   19    2 o   30.840   0.8877   29.400   1.2780   32.290   1.2320 -2.894000 1.775000 
1 1 1   31   19    3 o   99.430   0.5684   99.350   0.7998   99.500   0.8080 -0.1421000 1.137000 
1 1 1   31   19    4 o   8.3280   2.2670   8.3590   3.2410   8.2960   3.1700 0.6310000E-01 4.534000 
1 1 1   31   19    5 o   85.250   0.5448   85.490   0.7805   85.000   0.7604 0.4871000 1.090000 
1 1 1   31   19    6 o   22.710   1.1940   23.100   1.7100   22.320   1.6670 0.7849000 2.388000 
1 1 1   31   19    7 o   69.350   0.5826   68.490   0.8810   70.200   0.7626 -1.710000 1.165000 
1 1 1   31   19    8 o   75.790   0.5362   75.960   0.7642   75.620   0.7525 0.3417000 1.072000 
1 1 1   31   19    9 o   45.650   0.6490   45.560   0.8967   45.740   0.9384 -0.1853000 1.298000 
1 1 1   31   19   10 o   9.0540   2.2400   7.7570   3.0820   10.350   3.2500 -2.593000 4.479000 
1 1 1   31   19   11 o   68.030   0.5355   68.620   0.7660   67.430   0.7487 1.192000 1.071000 
1 1 1   31   19   12 o   57.020   0.5642   57.250   0.8217   56.780   0.7732 0.4668000 1.128000 
1 1 1   31   19   13 o   86.930   0.5379   86.960   0.7691   86.900   0.7523 0.5579000E-01 1.076000 
1 1 1   31   19   14 o   23.540   1.0950   24.220   1.5180   22.850   1.5770 1.370000 2.189000 
1 1 1   31   19   15 o   49.410   0.6135   49.010   0.8959   49.810   0.8385 -0.7985000 1.227000 
1 1 1   31   19   16 o   50.560   0.5928   51.010   0.8691   50.120   0.8063 0.8911000 1.186000 
1 1 1   31   19   17 o   15.510   1.6500   16.600   2.1880   14.420   2.4710 2.182000 3.300000 
1 1 1   31   19   18 o   31.110   0.9509   31.300   1.4840   30.920   1.1900 0.3748000 1.902000 
1 1 1   31   19   19 o   16.100   1.7160   14.410   2.6980   17.780   2.1210 -3.371000 3.431000 
1 1 1   31   19   20 o   13.610   2.0510   14.660   2.5280   12.560   3.2310 2.095000 4.102000 
1 1 1   31   19   21 o   12.200   2.1220   10.280   3.2350   14.130   2.7480 -3.851000 4.245000 
1 1 1   31   19   22 o  116.200   0.6116  116.300   0.8699  116.200   0.8601 0.1266000 1.223000 
1 1 1   31   19   23 o   74.390   0.5498   74.870   0.7788   73.900   0.7763 0.9694000 1.100000 
1 1 1   31   19   24 o   73.410   0.5516   73.300   0.7891   73.530   0.7710 -0.2338000 1.103000 
1 1 1   31   19   25 o   67.230   0.5576   67.920   0.8121   66.540   0.7644 1.378000 1.115000 
1 1 1   31   19   26 o   40.430   0.7477   40.670   1.1050   40.180   1.0070 0.4899000 1.495000 
1 1 1   31   19   27 o   25.100   1.2460   24.080   1.7570   26.130   1.7680 -2.051000 2.493000 
1 1 1   31   19   28 o   50.180   0.6540   50.780   0.9368   49.580   0.9128 1.194000 1.308000 
1 1 1   31   19   29 o   36.490   0.8357   35.150   1.2290   37.830   1.1330 -2.673000 1.671000 
1 1 1   31   19   30 o   11.540   2.4940   13.460   3.6650   9.6110   3.3830 3.852000 4.988000 
1 1 1   31   19   31 o   29.590   1.0120   29.220   1.4710   29.950   1.3900 -0.7246000 2.024000 
1 1 1   31   19   32 o   21.870   1.3910   23.060   2.0250   20.690   1.9090 2.371000 2.783000 
1 1 1   31   19   33 o   30.940   1.0490   29.820   1.6680   32.060   1.2730 -2.241000 2.098000 
1 1 1   31   19   34 o   30.920   0.9758   30.400   1.4730   31.450   1.2800 -1.050000 1.952000 
1 1 1   31   19   35 o   43.800   0.7161   44.490   1.0410   43.100   0.9837 1.384000 1.432000 
1 1 1   31   19   36 f   28.790   1.3970   25.090   2.0040   32.480   1.9470 -7.392000 2.794000 
1 1 1   31   19   37 o   9.8860   2.3530   8.4470   3.3850   11.320   3.2710 -2.878000 4.707000 
1 1 1   31   19   38 o   19.200   1.5610   19.710   2.3660   18.690   2.0360 1.016000 3.121000 
1 1 1   31   19   39 o   38.600   0.7359   37.470   1.0730   39.730   1.0080 -2.263000 1.472000 
1 1 1   31   19   40 o   12.160   2.0400   15.580   2.3560   8.7380   3.3300 6.846000 4.079000 
1 1 1   31   19   41 o   7.5250   2.1580   7.5140   3.0430   7.5370   3.0610 -0.2248000E-01 4.316000 
1 1 1   31   19   42 o   29.120   0.9079   29.790   1.2370   28.460   1.3290 1.339000 1.816000 
1 1 1   31   19   43 o   13.810   1.8680   13.970   2.6440   13.660   2.6390 0.3054000 3.736000 
1 1 1   31   19   44 o   12.270   2.0210   13.770   2.6120   10.770   3.0860 2.998000 4.043000 
1 1 1   31   19   45 o   14.290   1.8860   16.930   2.2310   11.640   3.0400 5.292000 3.771000 
1 1 1   31   19   46 o   7.0060   2.0730   6.2020   2.7960   7.8100   3.0610 -1.607000 4.146000 
1 1 1   31   19   47 o   22.620   1.2250   21.300   1.9490   23.950   1.4840 -2.651000 2.450000 
1 1 1   31   19   48 o   5.2800   1.7610   5.7830   2.6760   4.7780   2.2900 1.004000 3.522000 
1 1 1   31   19   49 o   8.3570   2.1550   8.9940   3.1300   7.7190   2.9620 1.275000 4.309000 
1 1 1   31   19   50 o   14.090   1.6840   15.370   2.2760   12.800   2.4840 2.564000 3.369000 
1 1 1   31   19   51 o   9.6710   2.3840   10.940   3.4800   8.3980   3.2600 2.546000 4.768000 
1 1 1   31   20    0 o   17.570   2.3530   17.570   2.3530   17.570   2.3530 0.000000 0.000000 
1 1 1   31   20    1 o   25.510   1.0350   24.390   1.5170   26.630   1.4090 -2.237000 2.070000 
1 1 1   31   20    2 f   53.990   0.5878   53.290   0.8357   54.690   0.8269 -1.392000 1.176000 
1 1 1   31   20    3 o   66.950   0.5576   66.890   0.7801   67.000   0.7968 -0.1049000 1.115000 
1 1 1   31   20    4 o   64.830   0.5642   64.570   0.7962   65.100   0.7997 -0.5363000 1.128000 
1 1 1   31   20    5 o   77.510   0.5423   76.690   0.7674   78.320   0.7664 -1.624000 1.085000 
1 1 1   31   20    6 o   32.660   0.8516   31.290   1.2500   34.040   1.1570 -2.748000 1.703000 
1 1 1   31   20    7 o   72.380   0.5395   71.960   0.7594   72.800   0.7666 -0.8408000 1.079000 
1 1 1   31   20    8 o   28.700   0.9354   28.360   1.3490   29.040   1.2960 -0.6789000 1.871000 
1 1 1   31   20    9 o   39.540   0.7248   39.470   1.0030   39.620   1.0470 -0.1420000 1.450000 
1 1 1   31   20   10 o   46.970   0.6464   47.060   0.9074   46.880   0.9207 0.1751000 1.293000 
1 1 1   31   20   11 o   42.700   0.7500   41.070   1.1970   44.320   0.9047 -3.249000 1.500000 
1 1 1   31   20   12 o   29.490   1.0090   29.390   1.4960   29.580   1.3540 -0.1904000 2.018000 
1 1 1   31   20   13 o   27.210   0.9767   27.990   1.3320   26.430   1.4290 1.565000 1.953000 
1 1 1   31   20   14 o   7.7030   2.1470   8.3080   3.1020   7.0990   2.9700 1.209000 4.294000 
1 1 1   31   20   15 o   51.990   0.5777   51.510   0.8324   52.480   0.8011 -0.9627000 1.155000 
1 1 1   31   20   16 o   32.730   0.7999   31.660   1.1870   33.800   1.0730 -2.144000 1.600000 
1 1 1   31   20   17 o   38.420   0.8285   37.910   1.2100   38.930   1.1320 -1.023000 1.657000 
1 1 1   31   20   18 o   41.340   0.6650   41.040   0.9613   41.640   0.9191 -0.5966000 1.330000 
1 1 1   31   20   19 o   33.540   0.8543   32.350   1.2760   34.740   1.1360 -2.383000 1.709000 
1 1 1   31   20   20 o   37.140   0.7724   36.880   1.1140   37.400   1.0700 -0.5153000 1.545000 
1 1 1   31   20   21 o   15.650   1.8420   15.120   2.7090   16.180   2.4960 -1.055000 3.684000 
1 1 1   31   20   22 o   56.280   0.5924   56.590   0.8527   55.960   0.8227 0.6313000 1.185000 
1 1 1   31   20   23 o   41.300   0.7251   41.930   1.0180   40.670   1.0330 1.263000 1.450000 
1 1 1   31   20   24 o   55.230   0.6082   56.620   0.8689   53.830   0.8514 2.793000 1.216000 
1 1 1   31   20   25 o   12.880   2.0420   16.630   2.5140   9.1350   3.2190 7.498000 4.084000 
1 1 1   31   20   26 o   8.8860   2.3470   9.6200   3.4170   8.1530   3.2170 1.467000 4.693000 
1 1 1   31   20   27 o   20.670   1.3870   21.970   1.8330   19.360   2.0830 2.617000 2.775000 
1 1 1   31   20   28 o   19.900   1.5090   20.580   2.0690   19.220   2.1960 1.363000 3.017000 
1 1 1   31   20   29 o   9.3070   2.3710   9.6440   3.4010   8.9710   3.3030 0.6724000 4.741000 
1 1 1   31   20   30 o   28.610   1.0280   29.010   1.4810   28.210   1.4260 0.7935000 2.056000 
1 1 1   31   20   31 o   31.570   1.0080   31.400   1.5130   31.730   1.3310 -0.3285000 2.015000 
1 1 1   31   20   32 o   15.740   2.0630   15.510   3.1380   15.980   2.6790 -0.4710000 4.126000 
1 1 1   31   20   33 o   56.330   0.6634   56.200   0.9946   56.470   0.8783 -0.2723000 1.327000 
1 1 1   31   20   34 o   25.020   1.2460   24.450   1.9040   25.600   1.6090 -1.142000 2.493000 
1 1 1   31   20   35 o   45.600   0.8727   45.650   1.1330   45.540   1.3280 0.1079000 1.745000 
1 1 1   31   20   36 o   23.350   1.2970   23.890   1.6260   22.810   2.0200 1.073000 2.593000 
1 1 1   31   20   37 o   14.000   1.9390   11.570   3.0430   16.420   2.4040 -4.855000 3.878000 
1 1 1   31   20   38 o   8.8980   2.2480   8.1840   3.1410   9.6120   3.2170 -1.427000 4.496000 
1 1 1   31   20   39 o   7.0740   2.0700   8.4660   3.1870   5.6830   2.6430 2.783000 4.140000 
1 1 1   31   20   40 o   5.7110   2.6410  ?   ?    5.7110   2.6410      ?      ? 
1 1 1   31   20   41 o   20.190   1.2800   20.500   1.8190   19.880   1.8020 0.6175000 2.560000 
1 1 1   31   20   42 o   29.390   1.0190   28.900   1.6390   29.890   1.2120 -0.9957000 2.039000 
1 1 1   31   20   43 o   21.940   1.1690   23.650   1.5540   20.240   1.7480 3.418000 2.339000 
1 1 1   31   20   44 o   19.260   1.3370   17.270   2.0490   21.250   1.7170 -3.975000 2.673000 
1 1 1   31   20   45 o   16.940   1.5290   17.650   2.2080   16.220   2.1170 1.439000 3.059000 
1 1 1   31   20   46 o   7.5300   2.1850   9.9870   3.6280   5.0730   2.4380 4.914000 4.371000 
1 1 1   31   20   47 o   6.2860   1.9720   6.7450   2.8970   5.8270   2.6760 0.9188000 3.944000 
1 1 1   31   20   48 o   8.4060   2.0510   6.0390   2.7580   10.770   3.0360 -4.735000 4.101000 
1 1 1   31   20   49 o   17.160   1.5400   16.020   2.3790   18.300   1.9570 -2.280000 3.081000 
1 1 1   31   20   50 o   11.460   1.8520   16.070   2.3050   6.8600   2.9000 9.206000 3.705000 
1 1 1   31   21    0 o   9.8560   3.2530   9.8560   3.2530   9.8560   3.2530 0.000000 0.000000 
1 1 1   31   21    1 o   58.030   0.5832   57.390   0.8280   58.680   0.8215 -1.292000 1.166000 
1 1 1   31   21    2 o   33.690   0.8652   34.650   1.2270   32.730   1.2200 1.916000 1.730000 
1 1 1   31   21    3 o   47.050   0.6628   46.820   0.9324   47.280   0.9424 -0.4575000 1.326000 
1 1 1   31   21    4 o   58.000   0.5949   57.640   0.8612   58.370   0.8209 -0.7287000 1.190000 
1 1 1   31   21    5 o   88.570   0.5554   87.650   0.7734   89.500   0.7973 -1.846000 1.111000 
1 1 1   31   21    6 o   25.740   1.0850   25.690   1.5630   25.800   1.5060 -0.1157000 2.170000 
1 1 1   31   21    7 o   38.980   0.7490   38.700   1.0700   39.260   1.0480 -0.5675000 1.498000 
1 1 1   31   21    8 o   48.220   0.6238   48.510   0.8785   47.930   0.8858 0.5809000 1.248000 
1 1 1   31   21    9 o   57.640   0.5741   57.360   0.8301   57.930   0.7933 -0.5628000 1.148000 
1 1 1   31   21   10 o   42.710   0.9881   28.750   1.5570   56.660   1.2170 -27.91000 1.976000 
1 1 1   31   21   11 f   59.490   0.5687   60.140   0.8122   58.840   0.7962 1.301000 1.137000 
1 1 1   31   21   12 o   52.160   0.5967   51.450   0.8466   52.880   0.8411 -1.438000 1.193000 
1 1 1   31   21   13 o   30.920   0.8801   31.910   1.1930   29.920   1.2940 1.983000 1.760000 
1 1 1   31   21   14 o   25.380   1.0370   24.580   1.5240   26.180   1.4060 -1.602000 2.073000 
1 1 1   31   21   15 o   68.720   0.5299   68.630   0.7447   68.800   0.7540 -0.1707000 1.060000 
1 1 1   31   21   16 o   50.490   0.6211   50.480   0.8799   50.500   0.8767 -0.2231000E-01 1.242000 
1 1 1   31   21   17 o   24.020   1.6010   17.630   2.5780   30.410   1.9000 -12.78000 3.203000 
1 1 1   31   21   18 o   6.6690   2.0610   6.1480   2.7970   7.1900   3.0280 -1.041000 4.122000 
1 1 1   31   21   19 o   55.030   0.6849   55.180   0.9959   54.890   0.9406 0.2904000 1.370000 
1 1 1   31   21   20 o   45.030   0.6740   44.260   0.9658   45.800   0.9403 -1.539000 1.348000 
1 1 1   31   21   21 o   46.420   0.6559   45.760   0.9412   47.080   0.9137 -1.313000 1.312000 
1 1 1   31   21   22 o   53.320   0.6278   53.100   0.9078   53.550   0.8674 -0.4506000 1.256000 
1 1 1   31   21   23 o   35.310   0.8459   33.950   1.2630   36.670   1.1250 -2.725000 1.692000 
1 1 1   31   21   24 o   15.920   1.7800   15.410   2.6200   16.420   2.4090 -1.006000 3.559000 
1 1 1   31   21   25 o   44.900   0.8700   46.180   1.4490   43.620   0.9633 2.556000 1.740000 
1 1 1   31   21   26 o   17.760   1.5850   18.000   2.2590   17.520   2.2240 0.4773000 3.170000 
1 1 1   31   21   27 f   53.210   0.6341   52.460   0.9177   53.970   0.8752 -1.510000 1.268000 
1 1 1   31   21   28 o   50.120   0.6614   49.350   0.9538   50.890   0.9167 -1.535000 1.323000 
1 1 1   31   21   29 o   40.520   0.9508   36.070   1.2370   44.980   1.4450 -8.906000 1.902000 
1 1 1   31   21   30 o   41.270   0.7591   39.460   1.1200   43.070   1.0250 -3.608000 1.518000 
1 1 1   31   21   31 o   18.820   1.7090   18.860   2.6350   18.790   2.1790 0.6900000E-01 3.419000 
1 1 1   31   21   32 o   51.180   0.7004   50.770   1.0710   51.590   0.9033 -0.8266000 1.401000 
1 1 1   31   21   33 f   37.610   0.8764   37.020   1.3520   38.210   1.1160 -1.193000 1.753000 
1 1 1   31   21   34 o   42.610   0.7651   42.310   1.1520   42.910   1.0080 -0.5961000 1.530000 
1 1 1   31   21   35 o   29.580   0.9797   29.510   1.4340   29.660   1.3360 -0.1570000 1.959000 
1 1 1   31   21   36 o   35.690   0.7946   34.790   1.1490   36.590   1.0980 -1.807000 1.589000 
1 1 1   31   21   37 o   24.710   1.0850   24.290   1.5440   25.140   1.5250 -0.8435000 2.171000 
1 1 1   31   21   38 o   15.420   1.7710   15.280   2.4730   15.560   2.5360 -0.2868000 3.542000 
1 1 1   31   21   39 o   10.830   2.1340   14.110   2.9500   7.5530   3.0850 6.556000 4.269000 
1 1 1   31   21   40 o   12.890   1.9070   8.9040   3.1290   16.880   2.1810 -7.980000 3.814000 
1 1 1   31   21   41 o   17.230   1.4910   17.750   2.1120   16.710   2.1060 1.032000 2.983000 
1 1 1   31   21   42 o   14.700   1.8030   11.680   3.0380   17.720   1.9410 -6.031000 3.605000 
1 1 1   31   21   43 o   8.8170   2.1210   7.6890   3.0740   9.9450   2.9240 -2.256000 4.243000 
1 1 1   31   21   44 o   7.4060   2.1300   8.3670   3.2180   6.4460   2.7910 1.921000 4.260000 
1 1 1   31   21   45 o   25.110   1.0870   24.260   1.7190   25.960   1.3320 -1.703000 2.175000 
1 1 1   31   21   46 o   17.630   1.5550   17.550   2.3090   17.710   2.0840 -0.1615000 3.111000 
1 1 1   31   21   47 o   5.8930   1.8990   6.2760   2.8030   5.5090   2.5640 0.7665000 3.799000 
1 1 1   31   21   48 o   7.3030   2.0530   5.8600   2.6920   8.7450   3.0990 -2.884000 4.105000 
1 1 1   31   21   49 o   8.1610   2.1990   7.8240   3.0780   8.4980   3.1410 -0.6746000 4.398000 
1 1 1   31   21   50 o   11.650   2.4510   11.220   3.5120   12.070   3.4210 -0.8468000 4.903000 
1 1 1   31   22    0 o   10.210   3.2540   10.210   3.2540   10.210   3.2540 0.000000 0.000000 
1 1 1   31   22    1 o   70.810   0.5545   71.730   0.7779   69.900   0.7904 1.829000 1.109000 
1 1 1   31   22    2 o   32.020   0.8866   30.510   1.3120   33.530   1.1930 -3.015000 1.773000 
1 1 1   31   22    3 o   38.140   0.7849   38.060   1.1360   38.220   1.0830 -0.1633000 1.570000 
1 1 1   31   22    4 o   11.590   2.2630   10.690   3.2930   12.490   3.1050 -1.794000 4.526000 
1 1 1   31   22    5 o   24.250   1.1780   24.400   1.7170   24.110   1.6130 0.2901000 2.356000 
1 1 1   31   22    6 o   34.000   0.8393   33.050   1.2330   34.950   1.1390 -1.898000 1.679000 
1 1 1   31   22    7 o   36.350   0.9964   36.750   1.3150   35.950   1.4980 0.8038000 1.993000 
1 1 1   31   22    8 o   67.780   0.6087   67.770   0.9285   67.790   0.7874 -0.2279000E-01 1.217000 
1 1 1   31   22    9 o   59.880   0.5669   59.940   0.8007   59.810   0.8028 0.1304000 1.134000 
1 1 1   31   22   10 o   28.660   0.9726   28.170   1.3390   29.160   1.4110 -0.9868000 1.945000 
1 1 1   31   22   11 o   49.440   0.6221   49.120   0.8884   49.760   0.8710 -0.6382000 1.244000 
1 1 1   31   22   12 o   15.860   1.7490   15.830   2.5790   15.880   2.3640 -0.5202000E-01 3.499000 
1 1 1   31   22   13 o   32.940   0.9315   34.860   1.4210   31.020   1.2050 3.839000 1.863000 
1 1 1   31   22   14 o   54.340   0.5867   54.970   0.8496   53.710   0.8095 1.258000 1.173000 
1 1 1   31   22   15 o   48.230   0.7304   48.700   1.0590   47.770   1.0060 0.9333000 1.461000 
1 1 1   31   22   16 o   67.090   0.5442   67.180   0.7779   67.000   0.7612 0.1814000 1.088000 
1 1 1   31   22   17 o   29.630   0.9405   29.840   1.3360   29.420   1.3240 0.4199000 1.881000 
1 1 1   31   22   18 f   31.150   0.9091   32.060   1.2430   30.240   1.3270 1.823000 1.818000 
1 1 1   31   22   19 o   28.410   0.9612   26.610   1.4240   30.210   1.2910 -3.602000 1.922000 
1 1 1   31   22   20 o   36.470   0.7954   36.900   1.1270   36.040   1.1230 0.8636000 1.591000 
1 1 1   31   22   21 o   7.7060   2.2070   7.8730   3.1900   7.5400   3.0490 0.3334000 4.413000 
1 1 1   31   22   22 o   37.260   0.7948   36.710   1.1280   37.810   1.1200 -1.105000 1.590000 
1 1 1   31   22   23 o   33.580   0.8859   34.060   1.2600   33.100   1.2450 0.9582000 1.772000 
1 1 1   31   22   24 o   48.660   0.6524   48.400   0.9724   48.920   0.8701 -0.5231000 1.305000 
1 1 1   31   22   25 o   42.500   0.7294   43.730   1.0100   41.270   1.0530 2.460000 1.459000 
1 1 1   31   22   26 o   65.330   0.5664   65.160   0.8017   65.500   0.8002 -0.3368000 1.133000 
1 1 1   31   22   27 o   21.190   1.3610   22.010   1.9200   20.370   1.9280 1.636000 2.721000 
1 1 1   31   22   28 o   33.800   0.9590   32.500   1.5110   35.100   1.1810 -2.603000 1.918000 
1 1 1   31   22   29 o   9.9290   2.2350   7.3760   3.2350   12.480   3.0850 -5.106000 4.470000 
1 1 1   31   22   30 o   15.890   1.9840   18.050   2.6600   13.740   2.9430 4.304000 3.967000 
1 1 1   31   22   31 o   24.400   1.1560   22.520   1.7250   26.280   1.5380 -3.763000 2.311000 
1 1 1   31   22   32 o   54.990   0.6140   54.440   0.8551   55.530   0.8812 -1.097000 1.228000 
1 1 1   31   22   33 o   35.120   0.8262   35.770   1.1430   34.480   1.1930 1.293000 1.652000 
1 1 1   31   22   34 o   25.790   1.0660   25.310   1.4890   26.270   1.5250 -0.9600000 2.131000 
1 1 1   31   22   35 o   20.260   1.3110   19.240   1.9040   21.290   1.8030 -2.049000 2.623000 
1 1 1   31   22   36 o   28.700   0.9549   28.070   1.3510   29.330   1.3500 -1.267000 1.910000 
1 1 1   31   22   37 o   20.410   1.3350   21.990   1.7150   18.830   2.0450 3.159000 2.669000 
1 1 1   31   22   38 o   42.790   0.6937   43.640   0.9655   41.930   0.9964 1.705000 1.387000 
1 1 1   31   22   39 o   20.660   1.2850   20.940   1.7180   20.390   1.9100 0.5433000 2.569000 
1 1 1   31   22   40 o   5.4940   1.8050   5.6870   2.6460   5.3010   2.4560 0.3860000 3.610000 
1 1 1   31   22   41 o   17.780   1.4090   20.260   1.9350   15.290   2.0480 4.972000 2.817000 
1 1 1   31   22   42 o   19.000   1.2980   20.140   1.8870   17.850   1.7840 2.288000 2.597000 
1 1 1   31   22   43 o   11.620   2.1620   12.790   3.0040   10.450   3.1100 2.345000 4.324000 
1 1 1   31   22   44 o   11.860   2.4550   14.570   3.6000   9.1490   3.3380 5.416000 4.909000 
1 1 1   31   22   45 o   23.550   1.3750   24.480   2.0540   22.630   1.8290 1.850000 2.751000 
1 1 1   31   22   46 o   20.460   1.3450   19.030   2.0440   21.880   1.7480 -2.857000 2.689000 
1 1 1   31   22   47 o   7.0980   2.0940   6.3360   2.8240   7.8600   3.0920 -1.524000 4.187000 
1 1 1   31   22   48 f   11.970   2.0410   11.560   2.8870   12.380   2.8840 -0.8228000 4.081000 
1 1 1   31   22   49 o   10.200   2.2390   10.200   3.1920   10.190   3.1410 0.2502000E-02 4.478000 
1 1 1   31   23    0 o   29.720   1.7870   29.720   1.7870   29.720   1.7870 0.000000 0.000000 
1 1 1   31   23    1 o   70.040   0.7673   71.340   1.0970   68.730   1.0740 2.615000 1.535000 
1 1 1   31   23    2 o   44.300   1.0210   42.960   1.4910   45.630   1.3940 -2.671000 2.041000 
1 1 1   31   23    3 o   45.790   0.7247   47.390   0.9119   44.200   1.1270 3.192000 1.449000 
1 1 1   31   23    4 o   65.050   0.6103   65.610   0.8046   64.500   0.9178 1.112000 1.221000 
1 1 1   31   23    5 o  104.400   0.5864  104.500   0.8284  104.300   0.8301 0.1571000 1.173000 
1 1 1   31   23    6 o   47.630   0.7142   46.370   0.9658   48.900   1.0520 -2.529000 1.428000 
1 1 1   31   23    7 o   25.370   1.1180   25.180   1.6070   25.560   1.5560 -0.3746000 2.237000 
1 1 1   31   23    8 o   45.540   0.6591   44.940   0.9611   46.140   0.9021 -1.208000 1.318000 
1 1 1   31   23    9 o  102.500   0.5845  103.800   0.8374  101.300   0.8157 2.557000 1.169000 
1 1 1   31   23   10 o   29.250   1.0860   29.520   1.6660   28.980   1.3930 0.5383000 2.172000 
1 1 1   31   23   11 o   51.360   0.6606   51.370   1.0080   51.350   0.8542 0.2117000E-01 1.321000 
1 1 1   31   23   12 o   37.940   0.8027   37.930   1.1930   37.960   1.0740 -0.3276000E-01 1.605000 
1 1 1   31   23   13 o   32.150   0.8777   32.650   1.2160   31.640   1.2660 1.006000 1.755000 
1 1 1   31   23   14 o   43.370   0.7058   43.580   1.0160   43.150   0.9800 0.4324000 1.412000 
1 1 1   31   23   15 o   47.010   0.6524   46.210   0.9735   47.820   0.8688 -1.613000 1.305000 
1 1 1   31   23   16 o   17.600   1.8220   16.120   3.0810   19.080   1.9460 -2.958000 3.645000 
1 1 1   31   23   17 o   14.750   1.8620   16.070   2.4440   13.430   2.8090 2.635000 3.723000 
1 1 1   31   23   18 o   8.6510   2.2640   9.3410   3.3310   7.9620   3.0680 1.379000 4.529000 
1 1 1   31   23   19 o   77.960   0.5360   77.670   0.7560   78.250   0.7601 -0.5845000 1.072000 
1 1 1   31   23   20 o   43.300   0.6894   43.770   0.9878   42.840   0.9619 0.9249000 1.379000 
1 1 1   31   23   21 o   22.800   1.2320   21.940   1.7680   23.650   1.7150 -1.712000 2.463000 
1 1 1   31   23   22 o   64.910   0.5790   65.330   0.8367   64.480   0.8006 0.8576000 1.158000 
1 1 1   31   23   23 o   50.930   0.6402   50.670   0.9218   51.190   0.8886 -0.5275000 1.280000 
1 1 1   31   23   24 o   74.700   0.5677   75.070   0.8006   74.330   0.8051 0.7388000 1.135000 
1 1 1   31   23   25 o   45.610   0.7631   45.530   1.1910   45.700   0.9542 -0.1749000 1.526000 
1 1 1   31   23   26 o   33.310   0.9755   32.820   1.5090   33.800   1.2360 -0.9825000 1.951000 
1 1 1   31   23   27 o   37.500   0.9561   37.310   1.3270   37.690   1.3770 -0.3849000 1.912000 
1 1 1   31   23   28 f   21.040   1.3800   18.430   2.1350   23.640   1.7470 -5.212000 2.759000 
1 1 1   31   23   29 o   37.570   0.8472   37.720   1.2710   37.420   1.1210 0.3070000 1.694000 
1 1 1   31   23   30 o   46.420   0.6915   46.370   0.9614   46.460   0.9941 -0.9291000E-01 1.383000 
1 1 1   31   23   31 o   45.090   0.7053   45.380   0.9923   44.800   1.0020 0.5769000 1.411000 
1 1 1   31   23   32 o   12.170   2.2480   13.800   2.9960   10.540   3.3530 3.254000 4.496000 
1 1 1   31   23   33 o   13.860   2.0660   16.560   2.3850   11.160   3.3730 5.396000 4.131000 
1 1 1   31   23   34 o   12.060   2.2090   10.740   3.2600   13.370   2.9810 -2.624000 4.417000 
1 1 1   31   23   35 o   19.150   1.4920   21.490   1.8210   16.800   2.3640 4.689000 2.984000 
1 1 1   31   23   36 o   23.720   1.1330   23.830   1.5910   23.610   1.6130 0.2223000 2.266000 
1 1 1   31   23   37 o   29.310   0.8707   29.060   1.3090   29.550   1.1490 -0.4902000 1.741000 
1 1 1   31   23   38 o   7.2710   2.0990   6.9180   2.9530   7.6230   2.9840 -0.7046000 4.198000 
1 1 1   31   23   39 o   14.750   1.7860   16.910   2.3120   12.600   2.7230 4.312000 3.572000 
1 1 1   31   23   40 o   24.900   1.1880   26.380   1.6830   23.430   1.6770 2.947000 2.376000 
1 1 1   31   23   41 o   20.950   1.2580   21.040   1.7710   20.860   1.7880 0.1784000 2.517000 
1 1 1   31   23   42 o   19.620   1.3550   18.660   2.0220   20.580   1.8060 -1.919000 2.711000 
1 1 1   31   23   43 o   10.810   2.2740   12.300   3.1250   9.3080   3.3050 2.994000 4.549000 
1 1 1   31   23   44 o   13.110   2.4110   8.4480   3.7530   17.760   3.0260 -9.317000 4.821000 
1 1 1   31   23   45 f   26.740   1.1500   26.520   1.6880   26.960   1.5630 -0.4390000 2.300000 
1 1 1   31   23   46 o   24.360   1.1260   23.650   1.6670   25.070   1.5130 -1.420000 2.251000 
1 1 1   31   23   47 o   8.7460   2.2530   8.4860   3.1580   9.0060   3.2160 -0.5204000 4.507000 
1 1 1   31   23   48 o   7.0870   2.1130   7.8040   3.1270   6.3710   2.8410 1.433000 4.225000 
1 1 1   31   24    0 o   6.3440   2.8890   6.3440   2.8890   6.3440   2.8890 0.000000 0.000000 
1 1 1   31   24    1 o   75.170   0.5517   74.710   0.7699   75.630   0.7905 -0.9232000 1.103000 
1 1 1   31   24    2 o   33.060   0.8568   32.850   1.2180   33.280   1.2050 -0.4298000 1.714000 
1 1 1   31   24    3 o   81.550   0.5646   80.880   0.8014   82.220   0.7956 -1.342000 1.129000 
1 1 1   31   24    4 o   65.130   0.5719   65.350   0.7861   64.920   0.8308 0.4333000 1.144000 
1 1 1   31   24    5 o   95.920   0.5710   97.010   0.8119   94.830   0.8030 2.182000 1.142000 
1 1 1   31   24    6 o   43.170   0.7004   43.500   0.9638   42.840   1.0170 0.6691000 1.401000 
1 1 1   31   24    7 o   95.510   0.5624   93.920   0.7889   97.110   0.8018 -3.186000 1.125000 
1 1 1   31   24    8 o   49.380   0.6942   49.450   0.9291   49.310   1.0320 0.1451000 1.388000 
1 1 1   31   24    9 f   36.280   0.7875   35.190   1.1290   37.370   1.0980 -2.174000 1.575000 
1 1 1   31   24   10 o   28.120   1.0510   29.000   1.5440   27.250   1.4250 1.749000 2.101000 
1 1 1   31   24   11 f   31.570   1.0570   34.200   1.4070   28.940   1.5770 5.261000 2.114000 
1 1 1   31   24   12 o   9.1200   2.3430   9.3900   3.3670   8.8490   3.2600 0.5416000 4.687000 
1 1 1   31   24   13 o   58.440   0.5873   57.960   0.8429   58.910   0.8182 -0.9550000 1.175000 
1 1 1   31   24   14 o   58.520   0.5969   57.870   0.8574   59.180   0.8305 -1.308000 1.194000 
1 1 1   31   24   15 o   14.980   1.8940   13.840   2.9290   16.120   2.4020 -2.282000 3.788000 
1 1 1   31   24   16 o   50.420   0.6101   50.900   0.8725   49.930   0.8532 0.9615000 1.220000 
1 1 1   31   24   17 o   39.910   0.7371   40.240   1.0680   39.570   1.0160 0.6675000 1.474000 
1 1 1   31   24   18 o   37.760   0.7497   37.250   1.0820   38.260   1.0380 -1.013000 1.499000 
1 1 1   31   24   19 o   23.660   1.2060   22.940   1.7660   24.390   1.6430 -1.451000 2.412000 
1 1 1   31   24   20 o   28.690   0.9932   28.430   1.3890   28.950   1.4200 -0.5232000 1.986000 
1 1 1   31   24   21 o   35.740   0.8336   35.960   1.1620   35.520   1.1960 0.4450000 1.667000 
1 1 1   31   24   22 o   36.090   0.9585   35.990   1.4340   36.200   1.2720 -0.2092000 1.917000 
1 1 1   31   24   23 o   92.870   0.6164   92.560   0.9267   93.180   0.8131 -0.6224000 1.233000 
1 1 1   31   24   24 o   49.500   0.7206   49.570   1.1010   49.440   0.9301 0.1246000 1.441000 
1 1 1   31   24   25 o   15.890   1.8680   13.500   2.9760   18.270   2.2600 -4.766000 3.736000 
1 1 1   31   24   26 o   25.550   1.2950   28.940   1.4180   22.150   2.1680 6.788000 2.591000 
1 1 1   31   24   27 o   40.120   0.7591   39.360   1.0920   40.880   1.0550 -1.516000 1.518000 
1 1 1   31   24   28 f   15.420   1.9730   14.020   3.1670   16.820   2.3520 -2.803000 3.945000 
1 1 1   31   24   29 o   16.110   1.7800   14.890   2.6870   17.330   2.3350 -2.431000 3.560000 
1 1 1   31   24   30 o   63.250   0.5706   63.090   0.7996   63.400   0.8143 -0.3052000 1.141000 
1 1 1   31   24   31 o   29.220   0.9921   30.140   1.3170   28.290   1.4840 1.846000 1.984000 
1 1 1   31   24   32 o   26.380   1.1730   28.810   1.6480   23.960   1.6690 4.847000 2.345000 
1 1 1   31   24   33 o   27.670   1.0250   27.970   1.4240   27.380   1.4730 0.5937000 2.049000 
1 1 1   31   24   34 o   11.410   2.1240   12.750   2.9680   10.060   3.0390 2.693000 4.248000 
1 1 1   31   24   35 o   30.660   0.8634   29.580   1.3100   31.740   1.1250 -2.160000 1.727000 
1 1 1   31   24   36 o   16.350   1.6870   13.510   2.8860   19.190   1.7470 -5.675000 3.374000 
1 1 1   31   24   37 o   30.580   0.9172   32.460   1.2100   28.710   1.3790 3.750000 1.834000 
1 1 1   31   24   38 o   18.770   1.3900   19.260   1.9490   18.280   1.9810 0.9745000 2.779000 
1 1 1   31   24   39 f   13.600   2.0000   10.970   3.2430   16.220   2.3430 -5.246000 4.001000 
1 1 1   31   24   40 o   9.8390   2.3150   10.400   3.2480   9.2730   3.3000 1.132000 4.631000 
1 1 1   31   24   41 o   22.630   1.2090   24.900   1.5380   20.370   1.8650 4.528000 2.417000 
1 1 1   31   24   42 o   11.110   2.2260   10.520   3.1560   11.710   3.1400 -1.187000 4.452000 
1 1 1   31   24   43 o   15.870   2.2300   19.210   2.6560   12.520   3.5820 6.684000 4.460000 
1 1 1   31   24   44 f   18.510   1.9260   18.760   2.5920   18.260   2.8490 0.5039000 3.852000 
1 1 1   31   24   45 o   7.4890   2.0980   5.5260   2.6450   9.4520   3.2570 -3.926000 4.196000 
1 1 1   31   24   46 o   16.430   1.6890   16.840   2.3180   16.020   2.4580 0.8187000 3.378000 
1 1 1   31   24   47 o   9.7750   1.9470   13.390   2.7360   6.1620   2.7710 7.226000 3.894000 
1 1 1   31   24   48 o   18.320   1.4470   17.940   2.1580   18.700   1.9280 -0.7563000 2.894000 
1 1 1   31   25    0 o   45.770   1.0030   45.770   1.0030   45.770   1.0030 0.000000 0.000000 
1 1 1   31   25    1 o   59.510   0.6058   58.880   0.8585   60.140   0.8549 -1.260000 1.212000 
1 1 1   31   25    2 o   33.720   0.8955   33.710   1.2320   33.730   1.3000 -0.1820000E-01 1.791000 
1 1 1   31   25    3 o   65.300   0.5761   64.720   0.8175   65.880   0.8119 -1.151000 1.152000 
1 1 1   31   25    4 o   29.290   1.1030   27.320   1.7450   31.250   1.3500 -3.933000 2.207000 
1 1 1   31   25    5 o   72.580   0.6104   73.540   0.9399   71.610   0.7791 1.926000 1.221000 
1 1 1   31   25    6 o   40.790   0.8846   42.460   1.2490   39.110   1.2530 3.355000 1.769000 
1 1 1   31   25    7 o   87.900   0.7214   86.530   1.1090   89.270   0.9230 -2.749000 1.443000 
1 1 1   31   25    8 o   29.380   1.0980   29.720   1.6460   29.040   1.4520 0.6799000 2.195000 
1 1 1   31   25    9 o   30.130   0.9429   30.420   1.3670   29.840   1.2990 0.5760000 1.886000 
1 1 1   31   25   10 o   43.430   0.7120   41.860   1.0470   45.000   0.9650 -3.138000 1.424000 
1 1 1   31   25   11 o   47.350   0.6596   48.450   0.9533   46.250   0.9119 2.201000 1.319000 
1 1 1   31   25   12 o   20.710   1.3880   20.960   2.0620   20.470   1.8570 0.4930000 2.776000 
1 1 1   31   25   13 o   64.580   0.5745   65.060   0.7924   64.110   0.8322 0.9531000 1.149000 
1 1 1   31   25   14 o   15.960   1.7950   16.440   2.3280   15.480   2.7310 0.9543000 3.589000 
1 1 1   31   25   15 o   31.980   0.8853   31.380   1.2590   32.580   1.2450 -1.200000 1.771000 
1 1 1   31   25   16 o   22.430   1.1890   22.620   1.7070   22.230   1.6560 0.3836000 2.378000 
1 1 1   31   25   17 o   34.290   0.8329   35.030   1.1420   33.540   1.2120 1.493000 1.666000 
1 1 1   31   25   18 o   29.390   0.9379   30.140   1.2640   28.640   1.3860 1.501000 1.876000 
1 1 1   31   25   19 o   40.190   0.8263   39.660   1.3000   40.730   1.0200 -1.077000 1.653000 
1 1 1   31   25   20 o   50.950   0.6814   49.840   1.0200   52.060   0.9044 -2.219000 1.363000 
1 1 1   31   25   21 o   13.620   2.0890   15.590   2.6120   11.660   3.2610 3.931000 4.178000 
1 1 1   31   25   22 o   72.500   0.5572   71.740   0.7902   73.250   0.7857 -1.505000 1.114000 
1 1 1   31   25   23 o   18.460   1.5810   18.400   2.1450   18.510   2.3250 -0.1124000 3.163000 
1 1 1   31   25   24 o   29.150   1.0640   26.820   1.6290   31.480   1.3700 -4.658000 2.128000 
1 1 1   31   25   25 o   34.200   0.8776   34.310   1.1970   34.090   1.2840 0.2254000 1.755000 
1 1 1   31   25   26 o   7.5430   2.2400   7.4600   3.1440   7.6270   3.1920 -0.1676000 4.481000 
1 1 1   31   25   27 o   12.450   2.3540   13.250   3.4290   11.660   3.2250 1.589000 4.707000 
1 1 1   31   25   28 o   36.220   0.8311   36.460   1.1620   35.990   1.1880 0.4681000 1.662000 
1 1 1   31   25   29 f   26.500   1.1060   26.770   1.5210   26.240   1.6060 0.5265000 2.212000 
1 1 1   31   25   30 o   32.620   0.8490   32.700   1.2750   32.530   1.1220 0.1615000 1.698000 
1 1 1   31   25   31 o   13.150   1.9880   17.740   2.2510   8.5670   3.2770 9.169000 3.976000 
1 1 1   31   25   32 o   19.510   1.4330   16.780   2.3670   22.240   1.6140 -5.455000 2.866000 
1 1 1   31   25   33 o   24.060   1.0990   23.330   1.6710   24.790   1.4300 -1.464000 2.199000 
1 1 1   31   25   34 o   38.860   0.7318   39.090   1.0630   38.630   1.0060 0.4600000 1.464000 
1 1 1   31   25   35 o   10.280   2.1940   8.2980   3.1930   12.270   3.0090 -3.968000 4.388000 
1 1 1   31   25   36 o   7.8540   2.2120   6.8700   2.9770   8.8390   3.2720 -1.969000 4.424000 
1 1 1   31   25   37 o   20.870   1.3250   21.260   1.8380   20.480   1.9100 0.7868000 2.651000 
1 1 1   31   25   38 o   41.990   0.7150   41.840   1.0190   42.140   1.0030 -0.3014000 1.430000 
1 1 1   31   25   39 o   32.770   0.9417   32.850   1.4390   32.680   1.2150 0.1719000 1.883000 
1 1 1   31   25   40 o   22.450   1.1960   21.060   1.8080   23.840   1.5650 -2.775000 2.391000 
1 1 1   31   25   41 o   6.4740   2.0220   6.7190   2.9390   6.2300   2.7790 0.4884000 4.045000 
1 1 1   31   25   42 o   6.6700   2.0590   7.2560   3.0220   6.0830   2.7970 1.172000 4.118000 
1 1 1   31   25   43 o   10.870   2.2030   14.580   3.1610   7.1680   3.0690 7.411000 4.406000 
1 1 1   31   25   44 o   15.770   1.6890   15.110   2.4790   16.420   2.2950 -1.307000 3.378000 
1 1 1   31   25   45 o   10.310   2.1980   8.4940   3.2160   12.130   2.9970 -3.634000 4.397000 
1 1 1   31   25   46 o   12.120   2.0310   9.1160   3.2470   15.130   2.4400 -6.014000 4.062000 
1 1 1   31   25   47 o   7.8190   2.2010   8.5750   3.2480   7.0640   2.9700 1.510000 4.401000 
1 1 1   31   26    0 o   83.830   0.9252   83.830   0.9252   83.830   0.9252 0.000000 0.000000 
1 1 1   31   26    1 f   56.200   0.6817   56.390   1.0430   56.000   0.8785 0.3874000 1.363000 
1 1 1   31   26    2 o   50.470   0.8398   49.290   1.3290   51.660   1.0270 -2.369000 1.680000 
1 1 1   31   26    3 o   61.420   0.6492   60.990   0.8777   61.850   0.9567 -0.8595000 1.298000 
1 1 1   31   26    4 o   13.410   2.7190   15.990   3.8000   10.840   3.8910 5.153000 5.439000 
1 1 1   31   26    6 o   36.420   0.9419   36.780   1.3410   36.060   1.3230 0.7157000 1.884000 
1 1 1   31   26    7 o   14.620   2.1630   12.360   3.3500   16.890   2.7380 -4.532000 4.327000 
1 1 1   31   26    8 o   37.190   0.8910   36.340   1.3100   38.030   1.2080 -1.690000 1.782000 
1 1 1   31   26    9 o   59.800   0.6301   60.580   0.9517   59.020   0.8260 1.561000 1.260000 
1 1 1   31   26   10 o   49.870   0.6470   49.370   0.9326   50.370   0.8971 -0.9988000 1.294000 
1 1 1   31   26   11 o   10.290   2.2800   8.8900   3.2990   11.680   3.1480 -2.794000 4.560000 
1 1 1   31   26   12 o   14.240   1.9950   13.600   2.9160   14.870   2.7230 -1.266000 3.990000 
1 1 1   31   26   13 o   35.120   0.8442   35.430   1.1390   34.800   1.2470 0.6252000 1.688000 
1 1 1   31   26   14 o   23.650   1.2780   23.980   1.8620   23.320   1.7510 0.6526000 2.556000 
1 1 1   31   26   15 o   49.350   0.7008   49.580   1.0720   49.120   0.9034 0.4611000 1.402000 
1 1 1   31   26   16 o   26.390   1.1200   25.540   1.7290   27.240   1.4230 -1.698000 2.240000 
1 1 1   31   26   17 o   36.030   0.7733   36.860   1.0460   35.190   1.1400 1.666000 1.547000 
1 1 1   31   26   18 o   19.730   1.4340   19.310   1.9870   20.160   2.0680 -0.8545000 2.868000 
1 1 1   31   26   19 o   42.040   0.7153   41.730   1.0070   42.360   1.0160 -0.6295000 1.431000 
1 1 1   31   26   20 o   9.4660   2.3150   10.100   3.2420   8.8330   3.3050 1.266000 4.630000 
1 1 1   31   26   21 o   20.490   1.3860   20.440   2.0100   20.540   1.9080 -0.1050000 2.771000 
1 1 1   31   26   22 o   9.6750   2.3750   10.010   3.3350   9.3430   3.3830 0.6631000 4.751000 
1 1 1   31   26   23 o   27.900   1.1180   29.430   1.5750   26.370   1.5880 3.061000 2.236000 
1 1 1   31   26   24 f   8.3450   2.3260   8.6780   3.3270   8.0110   3.2520 0.6673000 4.652000 
1 1 1   31   26   25 o   6.1820   1.9880   5.8880   2.7570   6.4760   2.8640 -0.5882000 3.975000 
1 1 1   31   26   26 f   34.830   0.7907   35.390   1.1660   34.270   1.0680 1.123000 1.581000 
1 1 1   31   26   27 o   21.450   1.2460   23.440   1.6980   19.470   1.8230 3.972000 2.491000 
1 1 1   31   26   28 o   42.200   0.7076   41.180   1.0860   43.230   0.9074 -2.050000 1.415000 
1 1 1   31   26   29 o   19.910   1.4830   20.440   2.0670   19.380   2.1270 1.058000 2.966000 
1 1 1   31   26   30 f   17.020   1.8830   17.330   2.7840   16.710   2.5360 0.6184000 3.766000 
1 1 1   31   26   31 o   32.370   0.8946   33.480   1.2040   31.270   1.3230 2.213000 1.789000 
1 1 1   31   26   32 o   29.980   0.9623   31.450   1.2760   28.510   1.4410 2.937000 1.925000 
1 1 1   31   26   33 o   16.750   1.6880   15.780   2.5100   17.730   2.2590 -1.954000 3.377000 
1 1 1   31   26   34 o   44.020   0.6781   44.230   0.9506   43.810   0.9674 0.4221000 1.356000 
1 1 1   31   26   35 o   16.630   1.6160   17.610   2.1540   15.660   2.4080 1.946000 3.231000 
1 1 1   31   26   36 o   14.040   1.9970   12.080   3.0560   15.990   2.5720 -3.901000 3.995000 
1 1 1   31   26   37 o   22.060   1.3080   23.040   1.7820   21.080   1.9160 1.963000 2.617000 
1 1 1   31   26   38 o   13.980   2.1580   11.090   3.5630   16.880   2.4350 -5.798000 4.316000 
1 1 1   31   26   39 o   20.120   1.3340   19.900   1.9650   20.350   1.8040 -0.4542000 2.667000 
1 1 1   31   26   40 o   8.4260   2.2190   9.0110   3.1570   7.8420   3.1180 1.169000 4.437000 
1 1 1   31   26   41 o   12.810   1.9800   12.800   2.8790   12.820   2.7200 -0.2218000E-01 3.961000 
1 1 1   31   26   42 o   29.930   1.1610   29.810   1.6740   30.060   1.6080 -0.2412000 2.321000 
1 1 1   31   26   43 o   10.690   2.2000   7.7800   3.0840   13.610   3.1380 -5.828000 4.400000 
1 1 1   31   26   44 o   9.7420   2.2690   10.180   3.2060   9.3070   3.2100 0.8680000 4.537000 
1 1 1   31   26   45 o   18.240   1.4950   16.250   2.3550   20.240   1.8430 -3.996000 2.990000 
1 1 1   31   26   46 o   23.020   1.1940   25.180   1.5180   20.860   1.8430 4.317000 2.388000 
1 1 1   31   26   47 o   14.620   3.4010   15.210   4.7830   14.030   4.8370 1.177000 6.802000 
1 1 1   31   27    0 o   79.030   0.9490   79.030   0.9490   79.030   0.9490 0.000000 0.000000 
1 1 1   31   27    1 o   75.600   0.6125   76.880   0.9128   74.320   0.8171 2.562000 1.225000 
1 1 1   31   27    2 o   61.710   0.7615   58.310   1.1830   65.110   0.9591 -6.800000 1.523000 
1 1 1   31   27    3 o   24.690   1.5250   23.940   2.4380   25.440   1.8320 -1.502000 3.049000 
1 1 1   31   27    4 o   32.780   0.9383   33.690   1.2480   31.870   1.4010 1.818000 1.877000 
1 1 1   31   27    5 o   90.020   0.5718   90.730   0.8165   89.310   0.8005 1.421000 1.144000 
1 1 1   31   27    6 o   8.3720   2.3180   8.8900   3.3140   7.8540   3.2430 1.036000 4.637000 
1 1 1   31   27    7 o   12.550   2.2240   13.270   3.0670   11.820   3.2230 1.450000 4.449000 
1 1 1   31   27    8 o   44.530   0.6917   45.190   0.9757   43.860   0.9809 1.327000 1.383000 
1 1 1   31   27    9 o   31.190   0.9699   32.530   1.4030   29.860   1.3390 2.667000 1.940000 
1 1 1   31   27   10 o   47.550   0.7302   47.440   1.0950   47.660   0.9661 -0.2216000 1.460000 
1 1 1   31   27   11 o   29.120   0.9353   29.800   1.2600   28.450   1.3820 1.345000 1.871000 
1 1 1   31   27   12 o   23.400   1.1930   23.870   1.5260   22.930   1.8340 0.9320000 2.386000 
1 1 1   31   27   13 o   19.630   1.4280   20.550   1.8610   18.710   2.1660 1.836000 2.856000 
1 1 1   31   27   14 o   43.600   0.7009   43.300   0.9914   43.890   0.9910 -0.5961000 1.402000 
1 1 1   31   27   15 o   7.1940   2.1380   7.7880   3.1230   6.6000   2.9220 1.188000 4.277000 
1 1 1   31   27   16 o   28.920   0.9367   28.880   1.2820   28.970   1.3660 -0.8601000E-01 1.873000 
1 1 1   31   27   17 o   37.490   0.7787   37.650   1.0720   37.330   1.1300 0.3239000 1.557000 
1 1 1   31   27   18 o   14.810   1.9350   11.900   3.1420   17.710   2.2590 -5.819000 3.870000 
1 1 1   31   27   19 o   45.070   0.6547   43.860   0.9825   46.270   0.8656 -2.411000 1.309000 
1 1 1   31   27   20 f   40.920   0.7111   40.200   1.0550   41.640   0.9540 -1.435000 1.422000 
1 1 1   31   27   21 o   46.870   0.6569   47.730   0.9769   46.010   0.8785 1.720000 1.314000 
1 1 1   31   27   22 o   30.520   0.9184   30.430   1.4080   30.610   1.1800 -0.1874000 1.837000 
1 1 1   31   27   23 o   23.080   1.1700   23.530   1.6550   22.630   1.6540 0.9046000 2.340000 
1 1 1   31   27   24 o   57.520   0.6000   58.600   0.8403   56.440   0.8566 2.152000 1.200000 
1 1 1   31   27   25 o   31.600   0.9514   30.780   1.4290   32.420   1.2570 -1.638000 1.903000 
1 1 1   31   27   26 o   18.200   1.6100   18.620   2.1790   17.780   2.3690 0.8336000 3.219000 
1 1 1   31   27   27 f   11.590   2.2840   11.810   3.2020   11.380   3.2580 0.4294000 4.568000 
1 1 1   31   27   28 o   29.940   0.9919   28.900   1.4560   30.990   1.3480 -2.090000 1.984000 
1 1 1   31   27   29 o   10.040   2.4330   11.070   3.3900   9.0080   3.4910 2.059000 4.866000 
1 1 1   31   27   30 o   12.600   2.2060   13.000   3.0380   12.190   3.1990 0.8107000 4.412000 
1 1 1   31   27   31 o   46.490   0.6757   46.690   0.9382   46.280   0.9727 0.4093000 1.351000 
1 1 1   31   27   32 o   44.540   0.6868   45.270   0.9491   43.820   0.9929 1.450000 1.374000 
1 1 1   31   27   33 o   14.850   1.8580   14.680   2.7060   15.020   2.5480 -0.3390000 3.717000 
1 1 1   31   27   34 o   18.530   1.5960   19.140   2.3090   17.920   2.2030 1.218000 3.191000 
1 1 1   31   27   35 o   37.240   0.8006   36.120   1.1390   38.360   1.1250 -2.239000 1.601000 
1 1 1   31   27   36 o   6.4810   2.0310   7.4430   3.1150   5.5200   2.6060 1.923000 4.062000 
1 1 1   31   27   37 o   13.370   2.1770   14.810   2.7310   11.920   3.3900 2.890000 4.353000 
1 1 1   31   27   38 o   7.4610   2.1640   7.9230   3.1540   6.9980   2.9640 0.9249000 4.328000 
1 1 1   31   27   39 o   9.9940   2.0420   7.0000   2.9850   12.990   2.7870 -5.988000 4.084000 
1 1 1   31   27   40 o   6.8460   2.0200   6.2140   2.7380   7.4770   2.9700 -1.263000 4.039000 
1 1 1   31   27   41 o   18.390   1.4510   17.810   2.2880   18.960   1.7840 -1.146000 2.902000 
1 1 1   31   27   42 o   26.790   1.2770   27.000   1.9260   26.580   1.6780 0.4197000 2.554000 
1 1 1   31   27   43 o   7.4440   2.1830   6.9770   3.0130   7.9120   3.1610 -0.9351000 4.367000 
1 1 1   31   27   44 o   8.3640   2.2100   7.0430   2.9840   9.6850   3.2600 -2.642000 4.419000 
1 1 1   31   27   45 o   19.180   1.4040   18.470   2.0250   19.890   1.9460 -1.423000 2.808000 
1 1 1   31   27   46 o   17.130   1.5890   17.380   2.1930   16.880   2.2990 0.4966000 3.177000 
1 1 1   31   28    0 o   33.640   1.2220   33.640   1.2220   33.640   1.2220 0.000000 0.000000 
1 1 1   31   28    1 o   35.090   0.8179   36.450   1.0970   33.740   1.2140 2.704000 1.636000 
1 1 1   31   28    2 o   35.030   0.7813   35.100   1.1640   34.960   1.0420 0.1359000 1.563000 
1 1 1   31   28    3 f   23.100   1.1430   23.710   1.6410   22.480   1.5900 1.237000 2.285000 
1 1 1   31   28    4 o   18.040   1.5950   17.920   2.2510   18.170   2.2590 -0.2489000 3.189000 
1 1 1   31   28    5 o   85.530   0.5618   85.300   0.7858   85.770   0.8031 -0.4711000 1.124000 
1 1 1   31   28    6 o   31.180   0.8905   30.550   1.3170   31.820   1.1990 -1.269000 1.781000 
1 1 1   31   28    7 o   23.110   1.1370   23.690   1.6230   22.520   1.5950 1.169000 2.275000 
1 1 1   31   28    8 o   38.660   0.7213   37.590   1.0850   39.740   0.9510 -2.146000 1.443000 
1 1 1   31   28    9 o   18.970   1.3630   18.810   2.0780   19.120   1.7660 -0.3165000 2.727000 
1 1 1   31   28   10 o   11.400   2.1540   13.810   2.8720   8.9950   3.2100 4.815000 4.308000 
1 1 1   31   28   11 o   47.590   0.6336   47.180   0.9530   47.990   0.8351 -0.8158000 1.267000 
1 1 1   31   28   12 o   62.940   0.5386   62.780   0.8049   63.100   0.7159 -0.3199000 1.077000 
1 1 1   31   28   13 o   9.5610   2.2740   8.8800   3.2710   10.240   3.1590 -1.361000 4.548000 
1 1 1   31   28   14 o   25.480   1.1540   26.500   1.5770   24.470   1.6840 2.029000 2.307000 
1 1 1   31   28   15 o   30.540   0.8905   29.320   1.2930   31.770   1.2250 -2.453000 1.781000 
1 1 1   31   28   16 o   8.7120   2.2800   8.1700   3.1490   9.2550   3.2970 -1.084000 4.559000 
1 1 1   31   28   17 o   18.800   1.4910   21.270   1.7320   16.330   2.4280 4.941000 2.982000 
1 1 1   31   28   18 o   7.9300   2.2100   8.8000   3.2220   7.0600   3.0260 1.740000 4.420000 
1 1 1   31   28   19 o   34.790   0.8349   34.830   1.1600   34.750   1.2010 0.7965000E-01 1.670000 
1 1 1   31   28   20 o   61.630   0.5911   62.200   0.8363   61.050   0.8356 1.144000 1.182000 
1 1 1   31   28   21 o   26.710   1.0920   26.490   1.5320   26.930   1.5560 -0.4406000 2.184000 
1 1 1   31   28   22 o   33.570   0.9828   34.740   1.2630   32.390   1.5060 2.350000 1.966000 
1 1 1   31   28   23 o   15.000   1.9590   14.660   2.8160   15.340   2.7240 -0.6875000 3.918000 
1 1 1   31   28   24 o   44.400   0.6912   44.910   0.9611   43.880   0.9937 1.028000 1.382000 
1 1 1   31   28   25 o   30.380   0.9655   31.390   1.3720   29.360   1.3590 2.031000 1.931000 
1 1 1   31   28   26 o   23.060   1.2590   22.960   1.7530   23.150   1.8070 -0.1916000 2.517000 
1 1 1   31   28   27 o   10.920   2.2700   9.6560   3.3200   12.190   3.0980 -2.533000 4.541000 
1 1 1   31   28   28 o   6.5800   2.0660   6.9680   3.0090   6.1920   2.8320 0.7763000 4.132000 
1 1 1   31   28   29 o   26.540   1.0520   26.870   1.4580   26.210   1.5170 0.6530000 2.103000 
1 1 1   31   28   30 o   17.220   1.6860   14.300   2.7650   20.150   1.9310 -5.854000 3.372000 
1 1 1   31   28   31 o   31.180   0.8959   34.240   1.1490   28.130   1.3750 6.105000 1.792000 
1 1 1   31   28   32 o   6.6760   2.0360   5.5920   2.6260   7.7590   3.1120 -2.167000 4.072000 
1 1 1   31   28   33 o   29.010   0.9848   28.450   1.3940   29.570   1.3910 -1.120000 1.970000 
1 1 1   31   28   34 o   13.700   2.1030   16.110   2.4160   11.280   3.4430 4.827000 4.206000 
1 1 1   31   28   35 o   19.530   1.3920   20.730   1.8130   18.340   2.1120 2.384000 2.783000 
1 1 1   31   28   36 o   21.980   1.3770   22.410   1.7680   21.550   2.1100 0.8594000 2.753000 
1 1 1   31   28   37 o   6.8860   2.1080   7.1620   3.0310   6.6090   2.9310 0.5525000 4.216000 
1 1 1   31   28   38 o   16.350   1.6660   17.220   2.2230   15.470   2.4820 1.752000 3.332000 
1 1 1   31   28   39 o   17.250   1.5270   18.510   1.9920   15.980   2.3150 2.531000 3.054000 
1 1 1   31   28   40 o   27.330   1.1620   29.450   1.4900   25.200   1.7840 4.249000 2.324000 
1 1 1   31   28   41 o   9.6070   2.4020   10.840   3.1680   8.3750   3.6100 2.465000 4.804000 
1 1 1   31   28   42 o   13.210   2.1250   15.520   2.6330   10.900   3.3360 4.626000 4.250000 
1 1 1   31   28   43 o   6.2640   1.9950   6.5320   2.8880   5.9960   2.7520 0.5359000 3.990000 
1 1 1   31   28   44 o   14.300   1.8920   16.160   2.3630   12.450   2.9550 3.718000 3.783000 
1 1 1   31   28   45 o   10.580   2.2410   9.5580   3.2240   11.610   3.1130 -2.054000 4.481000 
1 1 1   31   29    0 o   59.720   0.8262   59.720   0.8262   59.720   0.8262 0.000000 0.000000 
1 1 1   31   29    1 o   24.990   1.1790   23.600   1.7600   26.390   1.5700 -2.787000 2.358000 
1 1 1   31   29    2 o   25.270   1.1910   26.950   1.6040   23.600   1.7600 3.350000 2.382000 
1 1 1   31   29    3 o   62.110   0.5771   62.340   0.8291   61.880   0.8030 0.4575000 1.154000 
1 1 1   31   29    4 o   23.090   1.2380   22.700   1.8330   23.480   1.6650 -0.7773000 2.476000 
1 1 1   31   29    5 o   37.980   0.8097   39.040   1.1360   36.910   1.1540 2.122000 1.619000 
1 1 1   31   29    6 o   53.010   0.6247   53.150   0.9037   52.880   0.8629 0.2664000 1.249000 
1 1 1   31   29    7 o   55.390   0.6218   54.880   0.8897   55.900   0.8688 -1.024000 1.244000 
1 1 1   31   29    8 o   30.870   0.9286   31.070   1.3050   30.670   1.3210 0.3999000 1.857000 
1 1 1   31   29    9 o   16.940   1.7090   18.080   2.2830   15.810   2.5440 2.270000 3.419000 
1 1 1   31   29   10 o   23.480   1.2180   22.290   1.7380   24.670   1.7050 -2.376000 2.435000 
1 1 1   31   29   11 o   46.370   0.6827   45.910   0.9645   46.830   0.9664 -0.9238000 1.365000 
1 1 1   31   29   12 o   16.570   1.7190   17.590   2.3400   15.560   2.5200 2.039000 3.439000 
1 1 1   31   29   13 o   11.350   2.2670   10.060   3.3200   12.650   3.0880 -2.588000 4.534000 
1 1 1   31   29   14 o   42.380   0.7655   42.230   1.0690   42.540   1.0960 -0.3115000 1.531000 
1 1 1   31   29   15 o   42.560   0.7295   41.840   1.0320   43.290   1.0310 -1.455000 1.459000 
1 1 1   31   29   16 f   19.420   1.3930   18.860   1.9760   19.980   1.9640 -1.112000 2.786000 
1 1 1   31   29   17 o   15.960   1.6950   16.610   2.3000   15.310   2.4900 1.296000 3.390000 
1 1 1   31   29   18 o   15.460   1.8330   14.920   2.6160   16.000   2.5690 -1.079000 3.666000 
1 1 1   31   29   19 o   26.150   1.0990   26.990   1.4760   25.300   1.6280 1.690000 2.197000 
1 1 1   31   29   20 o   50.520   0.6784   49.880   0.9700   51.160   0.9488 -1.281000 1.357000 
1 1 1   31   29   21 o   44.570   0.7202   44.920   1.0150   44.230   1.0220 0.6865000 1.440000 
1 1 1   31   29   22 o   59.060   0.6168   58.810   0.8602   59.300   0.8842 -0.4940000 1.234000 
1 1 1   31   29   23 o   13.650   2.0590   12.230   3.2040   15.070   2.5870 -2.845000 4.118000 
1 1 1   31   29   24 o   34.800   0.8567   36.340   1.1340   33.260   1.2840 3.075000 1.713000 
1 1 1   31   29   25 f   35.170   0.8440   34.160   1.2320   36.180   1.1540 -2.026000 1.688000 
1 1 1   31   29   26 o   14.710   2.2930   16.930   3.3590   12.490   3.1210 4.442000 4.585000 
1 1 1   31   29   27 o   23.650   1.1940   23.600   1.6660   23.700   1.7110 -0.9884000E-01 2.388000 
1 1 1   31   29   28 o   9.8060   2.3400   10.100   3.3580   9.5110   3.2590 0.5898000 4.680000 
1 1 1   31   29   29 o   26.230   1.0670   24.410   1.6360   28.060   1.3690 -3.646000 2.134000 
1 1 1   31   29   30 o   10.510   2.2800   10.100   3.2790   10.920   3.1680 -0.8203000 4.560000 
1 1 1   31   29   31 o   48.340   0.6435   47.110   0.9028   49.560   0.9172 -2.449000 1.287000 
1 1 1   31   29   32 o   12.360   2.1680   11.840   3.0920   12.880   3.0390 -1.040000 4.335000 
1 1 1   31   29   33 o   28.100   0.9789   29.890   1.2640   26.310   1.4950 3.581000 1.958000 
1 1 1   31   29   34 o   20.370   1.3250   21.320   1.7940   19.410   1.9520 1.916000 2.651000 
1 1 1   31   29   35 o   32.400   0.8776   33.240   1.2310   31.550   1.2510 1.688000 1.755000 
1 1 1   31   29   36 o   8.8140   2.2060   10.880   3.2760   6.7480   2.9550 4.132000 4.411000 
1 1 1   31   29   37 o   15.060   1.7750   15.960   2.3670   14.150   2.6450 1.819000 3.550000 
1 1 1   31   29   38 o   19.180   1.3730   20.100   1.8470   18.250   2.0320 1.853000 2.746000 
1 1 1   31   29   39 o   13.770   1.9260   18.400   2.1640   9.1400   3.1870 9.263000 3.852000 
1 1 1   31   29   40 o   10.020   2.2910   11.350   3.2710   8.6940   3.2090 2.659000 4.582000 
1 1 1   31   29   41 o   9.5310   2.2720   11.350   3.3060   7.7120   3.1190 3.637000 4.545000 
1 1 1   31   29   42 o   13.390   2.0460   10.030   3.3480   16.750   2.3530 -6.714000 4.092000 
1 1 1   31   29   43 o   10.650   2.1450   12.720   2.8850   8.5850   3.1760 4.136000 4.291000 
1 1 1   31   29   44 o   7.1650   2.1310   7.1570   2.9990   7.1740   3.0300 -0.1719000E-01 4.263000 
1 1 1   31   30    0 o   93.000   0.8199   93.000   0.8199   93.000   0.8199 0.000000 0.000000 
1 1 1   31   30    1 o   44.430   0.7133   44.300   0.9911   44.560   1.0260 -0.2586000 1.427000 
1 1 1   31   30    2 o   23.170   1.2320   23.840   1.7240   22.510   1.7590 1.334000 2.463000 
1 1 1   31   30    3 o   49.250   0.6742   49.660   0.9442   48.840   0.9627 0.8128000 1.348000 
1 1 1   31   30    4 o   30.710   0.9732   29.790   1.3720   31.630   1.3800 -1.845000 1.946000 
1 1 1   31   30    5 o   36.860   0.8469   38.020   1.1720   35.690   1.2230 2.322000 1.694000 
1 1 1   31   30    6 o   50.170   0.6429   49.750   0.9044   50.590   0.9140 -0.8467000 1.286000 
1 1 1   31   30    7 o   76.470   0.5645   76.900   0.7945   76.050   0.8021 0.8455000 1.129000 
1 1 1   31   30    8 o   22.410   1.2630   22.850   1.7810   21.970   1.7910 0.8798000 2.526000 
1 1 1   31   30    9 o   17.710   1.6310   16.890   2.3680   18.530   2.2420 -1.642000 3.261000 
1 1 1   31   30   10 o   47.560   0.6795   47.110   0.9795   48.020   0.9420 -0.9006000 1.359000 
1 1 1   31   30   11 o   45.780   0.7070   45.310   1.0090   46.250   0.9903 -0.9410000 1.414000 
1 1 1   31   30   12 o   21.670   1.3690   23.220   1.7100   20.120   2.1380 3.098000 2.738000 
1 1 1   31   30   13 o   65.220   0.5798   65.460   0.8152   64.970   0.8247 0.4939000 1.160000 
1 1 1   31   30   14 o   10.450   2.4250   9.9420   3.4760   10.950   3.3810 -1.007000 4.849000 
1 1 1   31   30   15 o   39.660   0.7554   40.260   1.0410   39.060   1.0950 1.204000 1.511000 
1 1 1   31   30   16 o   24.360   1.1970   25.810   1.5370   22.920   1.8360 2.890000 2.394000 
1 1 1   31   30   17 o   44.680   0.7082   44.650   0.9934   44.700   1.0100 -0.5015000E-01 1.416000 
1 1 1   31   30   18 o   37.410   0.7796   37.770   1.1350   37.060   1.0690 0.7112000 1.559000 
1 1 1   31   30   19 o   12.570   2.2480   13.960   2.9850   11.180   3.3630 2.788000 4.497000 
1 1 1   31   30   20 o   52.260   0.6462   52.500   0.9188   52.010   0.9089 0.4931000 1.292000 
1 1 1   31   30   21 o   30.040   0.9870   30.670   1.3410   29.420   1.4490 1.246000 1.974000 
1 1 1   31   30   22 f   14.680   2.0220   15.030   2.8840   14.340   2.8350 0.6918000 4.044000 
1 1 1   31   30   23 o   7.1900   2.1250   5.5890   2.6350   8.7910   3.3360 -3.202000 4.251000 
1 1 1   31   30   24 o   11.400   2.2460   9.2690   3.3820   13.520   2.9570 -4.253000 4.492000 
1 1 1   31   30   25 o   20.730   1.6220   17.230   2.7310   24.220   1.7500 -6.993000 3.243000 
1 1 1   31   30   26 o   42.430   0.6975   42.250   0.9924   42.610   0.9804 -0.3575000 1.395000 
1 1 1   31   30   27 o   26.590   1.0310   26.880   1.4820   26.310   1.4330 0.5750000 2.061000 
1 1 1   31   30   28 o   28.330   1.0280   29.030   1.4200   27.630   1.4870 1.407000 2.056000 
1 1 1   31   30   29 f   20.470   1.3630   20.260   1.9100   20.690   1.9440 -0.4298000 2.726000 
1 1 1   31   30   30 o   8.4670   2.2750   7.6740   3.1460   9.2590   3.2870 -1.585000 4.550000 
1 1 1   31   30   31 o   11.740   2.3290   12.430   3.3720   11.040   3.2150 1.380000 4.659000 
1 1 1   31   30   32 o   33.180   0.8712   35.070   1.1790   31.280   1.2830 3.789000 1.742000 
1 1 1   31   30   33 f   11.080   2.2600   9.7130   3.3340   12.440   3.0520 -2.729000 4.520000 
1 1 1   31   30   34 o   16.020   1.9600   16.940   2.3860   15.100   3.1110 1.834000 3.920000 
1 1 1   31   30   35 o   24.630   1.1520   25.160   1.5610   24.100   1.6940 1.060000 2.303000 
1 1 1   31   30   36 o   13.250   2.0540   13.520   2.8310   12.980   2.9760 0.5394000 4.108000 
1 1 1   31   30   37 o   6.8040   2.0910   6.9090   3.0080   6.7000   2.9070 0.2093000 4.183000 
1 1 1   31   30   38 o   18.150   1.6440   19.360   2.0100   16.930   2.6030 2.430000 3.288000 
1 1 1   31   30   39 o   9.4760   2.4500   10.730   3.6840   8.2180   3.2320 2.515000 4.900000 
1 1 1   31   30   40 o   8.8960   2.2870   9.5780   3.2690   8.2130   3.1980 1.365000 4.573000 
1 1 1   31   30   41 o   19.460   1.4450   20.160   1.9580   18.770   2.1250 1.391000 2.890000 
1 1 1   31   30   42 o   14.020   1.8790   13.410   2.7430   14.630   2.5690 -1.220000 3.758000 
1 1 1   31   30   43 o   14.110   1.9150   14.280   2.6950   13.930   2.7230 0.3477000 3.831000 
1 1 1   31   31    0 o   80.210   1.1170   80.210   1.1170   80.210   1.1170 0.000000 0.000000 
1 1 1   31   31    1 o   23.520   1.7690   23.520   1.7690   23.520   1.7690 0.000000 0.000000 
1 1 1   31   31    2 o   18.770   2.2840   18.770   2.2840   18.770   2.2840 0.000000 0.000000 
1 1 1   31   31    3 o   40.970   1.1070   40.970   1.1070   40.970   1.1070 0.000000 0.000000 
1 1 1   31   31    4 o   25.660   1.6980   25.660   1.6980   25.660   1.6980 0.000000 0.000000 
1 1 1   31   31    5 o   30.190   1.4420   30.190   1.4420   30.190   1.4420 0.000000 0.000000 
1 1 1   31   31    6 o   39.680   1.1220   39.680   1.1220   39.680   1.1220 0.000000 0.000000 
1 1 1   31   31    7 o   42.330   1.0230   42.330   1.0230   42.330   1.0230 0.000000 0.000000 
1 1 1   31   31    8 o   39.030   1.1160   39.030   1.1160   39.030   1.1160 0.000000 0.000000 
1 1 1   31   31    9 o   14.690   2.8410   14.690   2.8410   14.690   2.8410 0.000000 0.000000 
1 1 1   31   31   10 o   26.900   1.5590   26.900   1.5590   26.900   1.5590 0.000000 0.000000 
1 1 1   31   31   11 o   79.220   0.7880   79.220   0.7880   79.220   0.7880 0.000000 0.000000 
1 1 1   31   31   12 o   7.9720   3.2550   7.9720   3.2550   7.9720   3.2550 0.000000 0.000000 
1 1 1   31   31   13 o   65.530   0.9614   65.530   0.9614   65.530   0.9614 0.000000 0.000000 
1 1 1   31   31   14 o   10.850   3.3600   10.850   3.3600   10.850   3.3600 0.000000 0.000000 
1 1 1   31   31   15 o   52.940   0.9023   52.940   0.9023   52.940   0.9023 0.000000 0.000000 
1 1 1   31   31   16 o   5.4060   2.5630   5.4060   2.5630   5.4060   2.5630 0.000000 0.000000 
1 1 1   31   31   17 o   40.310   1.0430   40.310   1.0430   40.310   1.0430 0.000000 0.000000 
1 1 1   31   31   18 o   27.670   1.4920   27.670   1.4920   27.670   1.4920 0.000000 0.000000 
1 1 1   31   31   19 o   26.750   1.5030   26.750   1.5030   26.750   1.5030 0.000000 0.000000 
1 1 1   31   31   20 o   9.7450   3.3400   9.7450   3.3400   9.7450   3.3400 0.000000 0.000000 
1 1 1   31   31   21 o   18.360   2.2880   18.360   2.2880   18.360   2.2880 0.000000 0.000000 
1 1 1   31   31   22 o   22.560   1.8390   22.560   1.8390   22.560   1.8390 0.000000 0.000000 
1 1 1   31   31   23 o   27.080   1.5620   27.080   1.5620   27.080   1.5620 0.000000 0.000000 
1 1 1   31   31   24 o   35.770   1.2170   35.770   1.2170   35.770   1.2170 0.000000 0.000000 
1 1 1   31   31   25 o   13.860   2.8260   13.860   2.8260   13.860   2.8260 0.000000 0.000000 
1 1 1   31   31   26 o   10.630   3.1690   10.630   3.1690   10.630   3.1690 0.000000 0.000000 
1 1 1   31   31   27 o   8.0260   3.2260   8.0260   3.2260   8.0260   3.2260 0.000000 0.000000 
1 1 1   31   31   28 o   5.0760   2.4550   5.0760   2.4550   5.0760   2.4550 0.000000 0.000000 
1 1 1   31   31   29 o   21.470   2.5530   21.470   2.5530   21.470   2.5530 0.000000 0.000000 
1 1 1   31   31   30 o   13.530   2.8720   13.530   2.8720   13.530   2.8720 0.000000 0.000000 
1 1 1   31   31   31 o   8.2180   3.1880   8.2180   3.1880   8.2180   3.1880 0.000000 0.000000 
1 1 1   31   31   32 o   17.160   2.2360   17.160   2.2360   17.160   2.2360 0.000000 0.000000 
1 1 1   31   31   33 o   11.700   3.1330   11.700   3.1330   11.700   3.1330 0.000000 0.000000 
1 1 1   31   31   34 f   6.8810   2.9510   6.8810   2.9510   6.8810   2.9510 0.000000 0.000000 
1 1 1   31   31   35 o   8.5020   3.1770   8.5020   3.1770   8.5020   3.1770 0.000000 0.000000 
1 1 1   31   31   36 o   9.5940   3.2720   9.5940   3.2720   9.5940   3.2720 0.000000 0.000000 
1 1 1   31   31   37 o   10.140   3.6450   10.140   3.6450   10.140   3.6450 0.000000 0.000000 
1 1 1   31   31   38 f   6.9460   3.1680   6.9460   3.1680   6.9460   3.1680 0.000000 0.000000 
1 1 1   31   31   39 o   6.9990   3.0630   6.9990   3.0630   6.9990   3.0630 0.000000 0.000000 
1 1 1   31   31   40 o   25.990   1.5190   25.990   1.5190   25.990   1.5190 0.000000 0.000000 
1 1 1   31   31   41 o   13.450   2.8500   13.450   2.8500   13.450   2.8500 0.000000 0.000000 
1 1 1   31   31   42 o   13.710   2.7710   13.710   2.7710   13.710   2.7710 0.000000 0.000000 
1 1 1   31   31   43 o   12.540   4.6470   12.540   4.6470   12.540   4.6470 0.000000 0.000000 
1 1 1   32    0    0 o   13.160   3.9100   13.160   3.9100   13.160   3.9100 0.000000 0.000000 
1 1 1   32    0    1 o   45.330   0.9199   45.330   0.9199   45.330   0.9199 0.000000 0.000000 
1 1 1   32    0    2 o   72.930   0.7479   72.930   0.7479   72.930   0.7479 0.000000 0.000000 
1 1 1   32    0    3 o   25.230   1.5000   25.230   1.5000   25.230   1.5000 0.000000 0.000000 
1 1 1   32    0    4 o  131.200   0.9236  131.200   0.9236  131.200   0.9236 0.000000 0.000000 
1 1 1   32    0    5 o   38.890   1.0090   38.890   1.0090   38.890   1.0090 0.000000 0.000000 
1 1 1   32    0    6 o   9.6630   3.2020   9.6630   3.2020   9.6630   3.2020 0.000000 0.000000 
1 1 1   32    0    7 o   10.210   3.1420   10.210   3.1420   10.210   3.1420 0.000000 0.000000 
1 1 1   32    0    8 o   12.340   2.8820   12.340   2.8820   12.340   2.8820 0.000000 0.000000 
1 1 1   32    0    9 o   64.330   0.7566   64.330   0.7566   64.330   0.7566 0.000000 0.000000 
1 1 1   32    0   10 o   18.840   1.9460   18.840   1.9460   18.840   1.9460 0.000000 0.000000 
1 1 1   32    0   11 o   81.960   0.7420   81.960   0.7420   81.960   0.7420 0.000000 0.000000 
1 1 1   32    0   12 o   74.210   0.7239   74.210   0.7239   74.210   0.7239 0.000000 0.000000 
1 1 1   32    0   13 o  145.100   0.9889  145.100   0.9889  145.100   0.9889 0.000000 0.000000 
1 1 1   32    0   14 o   24.360   1.4420   24.360   1.4420   24.360   1.4420 0.000000 0.000000 
1 1 1   32    0   15 o   15.030   2.2880   15.030   2.2880   15.030   2.2880 0.000000 0.000000 
1 1 1   32    0   16 o   46.500   1.0980   46.500   1.0980   46.500   1.0980 0.000000 0.000000 
1 1 1   32    0   17 o   7.9780   3.4790   7.9780   3.4790   7.9780   3.4790 0.000000 0.000000 
1 1 1   32    0   18 o   6.4890   2.8100   6.4890   2.8100   6.4890   2.8100 0.000000 0.000000 
1 1 1   32    0   19 o   48.150   0.7959   48.150   0.7959   48.150   0.7959 0.000000 0.000000 
1 1 1   32    0   20 o   57.710   0.7171   57.710   0.7171   57.710   0.7171 0.000000 0.000000 
1 1 1   32    0   21 o   30.080   1.1460   30.080   1.1460   30.080   1.1460 0.000000 0.000000 
1 1 1   32    0   22 o   19.110   1.7240   19.110   1.7240   19.110   1.7240 0.000000 0.000000 
1 1 1   32    0   23 o   44.930   0.8155   44.930   0.8155   44.930   0.8155 0.000000 0.000000 
1 1 1   32    0   24 o   6.1350   2.7210   6.1350   2.7210   6.1350   2.7210 0.000000 0.000000 
1 1 1   32    0   25 o   28.850   1.2210   28.850   1.2210   28.850   1.2210 0.000000 0.000000 
1 1 1   32    0   26 f   15.030   2.3530   15.030   2.3530   15.030   2.3530 0.000000 0.000000 
1 1 1   32    0   27 o   5.9260   2.6900   5.9260   2.6900   5.9260   2.6900 0.000000 0.000000 
1 1 1   32    0   28 o   23.430   1.4830   23.430   1.4830   23.430   1.4830 0.000000 0.000000 
1 1 1   32    0   29 o   71.740   1.0800   71.740   1.0800   71.740   1.0800 0.000000 0.000000 
1 1 1   32    0   30 o   10.960   3.0520   10.960   3.0520   10.960   3.0520 0.000000 0.000000 
1 1 1   32    0   31 o   38.030   1.0160   38.030   1.0160   38.030   1.0160 0.000000 0.000000 
1 1 1   32    0   32 o   18.820   1.9870   18.820   1.9870   18.820   1.9870 0.000000 0.000000 
1 1 1   32    0   33 o   79.470   0.7448   79.470   0.7448   79.470   0.7448 0.000000 0.000000 
1 1 1   32    0   34 o   5.1020   2.4510   5.1020   2.4510   5.1020   2.4510 0.000000 0.000000 
1 1 1   32    0   35 o   42.070   0.9391   42.070   0.9391   42.070   0.9391 0.000000 0.000000 
1 1 1   32    0   36 o   29.090   1.3410   29.090   1.3410   29.090   1.3410 0.000000 0.000000 
1 1 1   32    0   37 o   90.890   0.7718   90.890   0.7718   90.890   0.7718 0.000000 0.000000 
1 1 1   32    0   38 o   51.180   0.8484   51.180   0.8484   51.180   0.8484 0.000000 0.000000 
1 1 1   32    0   39 o   32.410   1.2110   32.410   1.2110   32.410   1.2110 0.000000 0.000000 
1 1 1   32    0   40 o   7.8180   3.0750   7.8180   3.0750   7.8180   3.0750 0.000000 0.000000 
1 1 1   32    0   41 o   24.250   1.6960   24.250   1.6960   24.250   1.6960 0.000000 0.000000 
1 1 1   32    0   42 o   40.470   0.9731   40.470   0.9731   40.470   0.9731 0.000000 0.000000 
1 1 1   32    0   43 o   16.910   2.0670   16.910   2.0670   16.910   2.0670 0.000000 0.000000 
1 1 1   32    0   44 o   10.500   3.0500   10.500   3.0500   10.500   3.0500 0.000000 0.000000 
1 1 1   32    0   45 o   19.880   1.6820   19.880   1.6820   19.880   1.6820 0.000000 0.000000 
1 1 1   32    0   46 o   4.9310   2.3440   4.9310   2.3440   4.9310   2.3440 0.000000 0.000000 
1 1 1   32    0   47 o   15.900   2.3920   15.900   2.3920   15.900   2.3920 0.000000 0.000000 
1 1 1   32    0   48 o   5.2980   2.4490   5.2980   2.4490   5.2980   2.4490 0.000000 0.000000 
1 1 1   32    0   49 o   13.250   2.4390   13.250   2.4390   13.250   2.4390 0.000000 0.000000 
1 1 1   32    0   50 o   16.700   1.8630   16.700   1.8630   16.700   1.8630 0.000000 0.000000 
1 1 1   32    0   51 o   15.960   1.9860   15.960   1.9860   15.960   1.9860 0.000000 0.000000 
1 1 1   32    0   52 o   4.6410   2.2080   4.6410   2.2080   4.6410   2.2080 0.000000 0.000000 
1 1 1   32    0   53 o   6.2830   2.6740   6.2830   2.6740   6.2830   2.6740 0.000000 0.000000 
1 1 1   32    0   54 o   8.4260   2.9090   8.4260   2.9090   8.4260   2.9090 0.000000 0.000000 
1 1 1   32    1    0 f   71.990   0.7726   71.990   0.7726   71.990   0.7726 0.000000 0.000000 
1 1 1   32    1    1 o   18.710   1.4540   16.750   2.2730   20.670   1.8130 -3.914000 2.908000 
1 1 1   32    1    2 o  109.500   0.5840  109.600   0.8269  109.300   0.8248 0.2545000 1.168000 
1 1 1   32    1    3 o   20.460   1.3020   21.150   1.7800   19.770   1.9020 1.381000 2.605000 
1 1 1   32    1    4 o  130.700   0.6512  130.700   0.9213  130.700   0.9207 0.1132000E-01 1.302000 
1 1 1   32    1    5 o   18.340   1.4220   18.030   2.0450   18.640   1.9750 -0.6087000 2.843000 
1 1 1   32    1    6 o   27.840   0.9624   29.150   1.2980   26.520   1.4210 2.627000 1.925000 
1 1 1   32    1    7 o   69.330   0.5235   70.080   0.7382   68.590   0.7425 1.490000 1.047000 
1 1 1   32    1    8 o   8.6110   2.2190   8.8120   3.1450   8.4100   3.1310 0.4022000 4.438000 
1 1 1   32    1    9 o   46.000   0.6309   46.530   0.8806   45.460   0.9036 1.074000 1.262000 
1 1 1   32    1   10 o   26.790   0.9863   27.140   1.3800   26.440   1.4100 0.6989000 1.973000 
1 1 1   32    1   11 o  139.800   0.6821  140.300   0.9674  139.400   0.9620 0.9165000 1.364000 
1 1 1   32    1   12 o   46.600   0.5989   46.260   0.8535   46.950   0.8404 -0.6919000 1.198000 
1 1 1   32    1   13 o   70.850   0.5526   71.190   0.8329   70.500   0.7265 0.6901000 1.105000 
1 1 1   32    1   14 o   14.710   1.7310   13.420   2.6720   16.010   2.2030 -2.599000 3.463000 
1 1 1   32    1   15 o   73.420   0.5090   73.330   0.7254   73.510   0.7141 -0.1772000 1.018000 
1 1 1   32    1   16 o   26.120   1.2170   26.940   1.6520   25.300   1.7880 1.640000 2.434000 
1 1 1   32    1   17 o   8.9820   2.3170   8.2780   3.2940   9.6850   3.2590 -1.408000 4.633000 
1 1 1   32    1   18 o   4.1330   1.4530   3.9770   1.9880   4.2900   2.1210 -0.3124000 2.907000 
1 1 1   32    1   19 o   45.240   0.5779   44.510   0.8165   45.970   0.8180 -1.463000 1.156000 
1 1 1   32    1   20 o   27.710   0.8362   27.540   1.1860   27.880   1.1790 -0.3432000 1.672000 
1 1 1   32    1   21 o   14.130   1.6910   13.240   2.5310   15.010   2.2440 -1.774000 3.382000 
1 1 1   32    1   22 o   46.150   0.5725   46.280   0.8050   46.020   0.8144 0.2584000 1.145000 
1 1 1   32    1   23 o   41.380   0.6116   41.530   0.8549   41.240   0.8749 0.2886000 1.223000 
1 1 1   32    1   24 o   9.8570   2.1210   8.9590   3.0360   10.760   2.9630 -1.797000 4.242000 
1 1 1   32    1   25 o   59.230   0.5225   58.330   0.7475   60.140   0.7302 -1.806000 1.045000 
1 1 1   32    1   26 o   93.740   0.5348   94.290   0.7566   93.190   0.7561 1.101000 1.070000 
1 1 1   32    1   27 o   58.940   0.5309   59.680   0.7418   58.190   0.7596 1.487000 1.062000 
1 1 1   32    1   28 o   56.860   0.5416   56.550   0.7658   57.160   0.7661 -0.6111000 1.083000 
1 1 1   32    1   29 o   64.120   0.5710   64.210   0.7429   64.030   0.8672 0.1760000 1.142000 
1 1 1   32    1   30 o   24.830   1.0190   25.370   1.4000   24.290   1.4810 1.085000 2.038000 
1 1 1   32    1   31 o   7.8270   2.1290   6.4470   2.8420   9.2070   3.1710 -2.759000 4.259000 
1 1 1   32    1   32 o   30.360   0.8686   29.340   1.2710   31.380   1.1840 -2.039000 1.737000 
1 1 1   32    1   33 o   65.760   0.5294   65.310   0.7528   66.220   0.7444 -0.9101000 1.059000 
1 1 1   32    1   34 o   60.320   0.5469   60.940   0.7724   59.700   0.7745 1.238000 1.094000 
1 1 1   32    1   35 o   24.850   1.0660   23.720   1.5680   25.980   1.4440 -2.253000 2.132000 
1 1 1   32    1   36 o   15.740   1.7630   15.990   2.4280   15.490   2.5590 0.4912000 3.527000 
1 1 1   32    1   37 f   74.100   0.5368   73.340   0.7569   74.870   0.7614 -1.532000 1.074000 
1 1 1   32    1   38 o   56.690   0.5676   57.010   0.7962   56.360   0.8092 0.6554000 1.135000 
1 1 1   32    1   39 o   42.150   0.6666   40.550   0.9503   43.750   0.9350 -3.199000 1.333000 
1 1 1   32    1   40 o   24.400   1.0650   24.780   1.4970   24.030   1.5150 0.7576000 2.129000 
1 1 1   32    1   41 o   25.770   1.0320   24.420   1.5210   27.110   1.3940 -2.690000 2.063000 
1 1 1   32    1   42 o   36.100   0.7561   34.760   1.0880   37.440   1.0500 -2.681000 1.512000 
1 1 1   32    1   43 o   15.640   1.6300   16.930   2.1160   14.340   2.4810 2.583000 3.260000 
1 1 1   32    1   44 o   17.090   1.5020   14.590   2.4230   19.600   1.7760 -5.005000 3.004000 
1 1 1   32    1   45 o   36.030   0.6988   37.830   0.9359   34.240   1.0380 3.588000 1.398000 
1 1 1   32    1   46 o   17.320   1.3380   17.970   1.8260   16.670   1.9570 1.299000 2.676000 
1 1 1   32    1   47 o   14.760   1.9800   13.000   3.2220   16.510   2.3040 -3.511000 3.961000 
1 1 1   32    1   48 o   5.6550   1.7800   6.2720   2.6900   5.0380   2.3300 1.233000 3.559000 
1 1 1   32    1   49 o   9.5870   2.0040   8.7680   2.9760   10.410   2.6840 -1.639000 4.008000 
1 1 1   32    1   50 o   21.960   1.1510   23.910   1.7400   20.010   1.5060 3.895000 2.301000 
1 1 1   32    1   51 o   15.420   1.5860   14.720   2.3010   16.110   2.1820 -1.399000 3.172000 
1 1 1   32    1   52 o   8.8830   2.0280   7.4460   2.8290   10.320   2.9070 -2.874000 4.056000 
1 1 1   32    1   53 o   6.5070   1.8970   5.6950   2.5070   7.3180   2.8470 -1.624000 3.794000 
1 1 1   32    1   54 o   10.990   1.9380   12.280   2.5680   9.7070   2.9030 2.568000 3.876000 
1 1 1   32    2    0 o   52.120   0.8777   52.120   0.8777   52.120   0.8777 0.000000 0.000000 
1 1 1   32    2    1 o   63.280   0.5516   63.790   0.7694   62.780   0.7907 1.008000 1.103000 
1 1 1   32    2    2 o   67.690   0.5342   68.420   0.7595   66.950   0.7514 1.469000 1.068000 
1 1 1   32    2    3 o   50.830   0.6023   49.850   0.8609   51.800   0.8427 -1.944000 1.205000 
1 1 1   32    2    4 f   70.150   0.5324   70.090   0.7573   70.210   0.7484 -0.1226000 1.065000 
1 1 1   32    2    5 o   52.820   0.5808   52.570   0.8229   53.080   0.8199 -0.5104000 1.162000 
1 1 1   32    2    6 o   35.400   0.7747   35.190   1.0850   35.610   1.1060 -0.4138000 1.549000 
1 1 1   32    2    7 o   47.340   0.6181   47.710   0.8755   46.960   0.8729 0.7573000 1.236000 
1 1 1   32    2    8 o   52.530   0.5797   53.000   0.8057   52.050   0.8336 0.9566000 1.159000 
1 1 1   32    2    9 o   53.810   0.5726   54.310   0.7975   53.320   0.8218 0.9873000 1.145000 
1 1 1   32    2   10 o   80.780   0.5271   81.520   0.7505   80.050   0.7403 1.472000 1.054000 
1 1 1   32    2   11 o  111.800   0.5870  112.300   0.8326  111.200   0.8277 1.107000 1.174000 
1 1 1   32    2   12 o   28.610   0.8795   28.180   1.2890   29.040   1.1970 -0.8592000 1.759000 
1 1 1   32    2   13 o  123.400   0.6215  123.600   0.8802  123.100   0.8777 0.4898000 1.243000 
1 1 1   32    2   14 f   38.030   0.7073   37.810   1.0210   38.250   0.9788 -0.4461000 1.415000 
1 1 1   32    2   15 o  106.100   0.5657  106.700   0.8053  105.500   0.7947 1.211000 1.131000 
1 1 1   32    2   16 o   27.620   1.1140   28.700   1.6860   26.540   1.4570 2.159000 2.228000 
1 1 1   32    2   17 o   48.990   0.7520   48.270   0.9820   49.700   1.1390 -1.431000 1.504000 
1 1 1   32    2   18 o   42.970   0.6044   43.420   0.8350   42.520   0.8740 0.8950000 1.209000 
1 1 1   32    2   19 o   28.220   0.8401   29.590   1.1330   26.850   1.2410 2.739000 1.680000 
1 1 1   32    2   20 o   39.680   0.6393   38.740   0.9147   40.610   0.8935 -1.875000 1.279000 
1 1 1   32    2   21 o   21.660   1.0720   22.890   1.3910   20.430   1.6310 2.459000 2.143000 
1 1 1   32    2   22 o   74.250   0.4992   74.510   0.7072   73.990   0.7047 0.5220000 0.9984000 
1 1 1   32    2   23 o   51.480   0.5464   52.050   0.7512   50.910   0.7935 1.136000 1.093000 
1 1 1   32    2   24 o   46.280   0.6631   45.860   0.9412   46.700   0.9344 -0.8428000 1.326000 
1 1 1   32    2   25 o   54.530   0.5446   53.760   0.7746   55.300   0.7659 -1.535000 1.089000 
1 1 1   32    2   26 o   81.800   0.5177   82.270   0.7341   81.330   0.7301 0.9449000 1.035000 
1 1 1   32    2   27 o   95.620   0.5395   95.980   0.7623   95.270   0.7637 0.7085000 1.079000 
1 1 1   32    2   28 o   65.840   0.5559   67.060   0.8386   64.610   0.7301 2.449000 1.112000 
1 1 1   32    2   29 o   54.030   0.5541   53.660   0.7803   54.410   0.7869 -0.7519000 1.108000 
1 1 1   32    2   30 o   37.110   0.7116   37.770   1.0100   36.450   1.0030 1.323000 1.423000 
1 1 1   32    2   31 o   31.140   0.8468   31.480   1.1780   30.800   1.2170 0.6732000 1.694000 
1 1 1   32    2   32 f   52.310   0.5805   52.490   0.8311   52.120   0.8107 0.3701000 1.161000 
1 1 1   32    2   33 o   37.540   0.7251   36.950   1.0400   38.130   1.0110 -1.185000 1.450000 
1 1 1   32    2   34 o   42.450   0.6620   42.670   0.9396   42.220   0.9328 0.4563000 1.324000 
1 1 1   32    2   35 o   27.950   0.9716   29.590   1.2660   26.310   1.4740 3.280000 1.943000 
1 1 1   32    2   36 o   7.4990   2.1410   6.3990   2.8590   8.5980   3.1870 -2.199000 4.282000 
1 1 1   32    2   37 o   57.270   0.6355   57.570   0.9746   56.980   0.8158 0.5845000 1.271000 
1 1 1   32    2   38 o   32.660   0.8395   32.340   1.2090   32.990   1.1650 -0.6589000 1.679000 
1 1 1   32    2   39 o   36.940   0.7398   35.970   1.0640   37.910   1.0280 -1.940000 1.480000 
1 1 1   32    2   40 o   17.550   1.5200   20.050   1.8310   15.060   2.4280 4.993000 3.041000 
1 1 1   32    2   41 o   22.040   1.1610   21.520   1.6460   22.570   1.6380 -1.043000 2.322000 
1 1 1   32    2   42 o   36.180   0.7451   35.990   1.0590   36.370   1.0480 -0.3858000 1.490000 
1 1 1   32    2   43 o   7.3940   2.1010   7.1770   2.9380   7.6100   3.0050 -0.4323000 4.202000 
1 1 1   32    2   44 o   43.620   0.6339   43.050   0.9020   44.180   0.8908 -1.129000 1.268000 
1 1 1   32    2   45 o   38.810   0.6705   39.620   0.9066   37.990   0.9883 1.623000 1.341000 
1 1 1   32    2   46 o   18.590   1.1880   20.780   1.5690   16.390   1.7840 4.397000 2.376000 
1 1 1   32    2   47 o   11.510   1.7050   5.9570   2.7940   17.060   1.9550 -11.10000 3.410000 
1 1 1   32    2   48 o   29.220   0.7481   29.990   1.0720   28.450   1.0430 1.540000 1.496000 
1 1 1   32    2   49 o   10.080   2.0050   11.700   2.6800   8.4480   2.9830 3.255000 4.011000 
1 1 1   32    2   50 o   20.740   1.1730   20.390   1.7140   21.100   1.6020 -0.7100000 2.346000 
1 1 1   32    2   51 o   11.390   1.8180   15.260   2.1220   7.5080   2.9530 7.757000 3.636000 
1 1 1   32    2   52 o   10.220   2.0310   10.720   2.8430   9.7220   2.9010 0.9952000 4.062000 
1 1 1   32    2   53 o   6.2490   1.8280   7.1640   2.7040   5.3350   2.4600 1.829000 3.656000 
1 1 1   32    2   54 o   8.6920   2.0110   7.7040   2.7580   9.6800   2.9290 -1.976000 4.023000 
1 1 1   32    3    0 o   13.360   2.8690   13.360   2.8690   13.360   2.8690 0.000000 0.000000 
1 1 1   32    3    1 o   52.300   0.6052   52.270   0.8495   52.340   0.8621 -0.7819000E-01 1.210000 
1 1 1   32    3    2 o  104.800   0.5737  105.000   0.8138  104.700   0.8090 0.3072000 1.147000 
1 1 1   32    3    3 o   16.460   1.6270   18.490   1.9460   14.430   2.6080 4.052000 3.254000 
1 1 1   32    3    4 o   42.930   0.6581   43.900   0.9296   41.960   0.9318 1.947000 1.316000 
1 1 1   32    3    5 o  107.800   0.5803  107.900   0.8202  107.800   0.8210 0.7030000E-01 1.161000 
1 1 1   32    3    6 o  105.500   0.5731  106.000   0.8106  104.900   0.8105 1.071000 1.146000 
1 1 1   32    3    7 o   36.920   0.7511   37.450   1.0640   36.390   1.0610 1.054000 1.502000 
1 1 1   32    3    8 o   76.540   0.5294   76.720   0.7507   76.370   0.7467 0.3507000 1.059000 
1 1 1   32    3    9 o   89.260   0.5360   88.860   0.7577   89.660   0.7584 -0.7978000 1.072000 
1 1 1   32    3   10 o   96.540   0.5490   96.770   0.7778   96.310   0.7751 0.4649000 1.098000 
1 1 1   32    3   11 o   76.440   0.5126   76.350   0.7212   76.530   0.7286 -0.1839000 1.025000 
1 1 1   32    3   12 o   24.710   1.0090   26.520   1.3490   22.910   1.5010 3.609000 2.018000 
1 1 1   32    3   13 o   97.780   0.5471   97.770   0.7762   97.800   0.7712 -0.2887000E-01 1.094000 
1 1 1   32    3   14 o   34.870   0.7580   35.360   1.0530   34.380   1.0900 0.9800000 1.516000 
1 1 1   32    3   15 o  120.800   0.6112  120.500   0.8612  121.100   0.8676 -0.5289000 1.222000 
1 1 1   32    3   16 o   56.480   0.5343   57.350   0.7452   55.620   0.7659 1.733000 1.069000 
1 1 1   32    3   17 o   45.990   0.8342   45.320   1.2310   46.660   1.1260 -1.339000 1.668000 
1 1 1   32    3   18 o   5.6950   1.8230   6.2890   2.7280   5.1010   2.4200 1.187000 3.647000 
1 1 1   32    3   19 o   47.370   0.5544   47.580   0.8034   47.150   0.7642 0.4325000 1.109000 
1 1 1   32    3   20 o   32.960   0.7557   33.170   1.0560   32.740   1.0810 0.4291000 1.511000 
1 1 1   32    3   21 o   50.530   0.5452   51.370   0.7564   49.690   0.7854 1.673000 1.090000 
1 1 1   32    3   22 o   77.950   0.5007   78.060   0.7107   77.840   0.7056 0.2227000 1.001000 
1 1 1   32    3   23 o   5.9840   1.8970   5.4740   2.5270   6.4930   2.8310 -1.019000 3.794000 
1 1 1   32    3   24 o   31.800   0.7766   31.410   1.0970   32.190   1.0990 -0.7741000 1.553000 
1 1 1   32    3   25 o   62.860   0.5140   62.560   0.7196   63.160   0.7342 -0.5975000 1.028000 
1 1 1   32    3   26 o   8.1520   2.0870   6.6550   2.8330   9.6500   3.0640 -2.995000 4.173000 
1 1 1   32    3   27 o   38.290   0.6910   39.010   0.9591   37.580   0.9950 1.429000 1.382000 
1 1 1   32    3   28 o   71.160   0.5152   70.280   0.7267   72.040   0.7304 -1.758000 1.030000 
1 1 1   32    3   29 o   80.670   0.5140   80.730   0.7311   80.610   0.7228 0.1125000 1.028000 
1 1 1   32    3   30 o   19.250   1.2830   18.750   1.8420   19.750   1.7850 -1.001000 2.565000 
1 1 1   32    3   31 o   40.700   0.6807   40.290   0.9523   41.110   0.9730 -0.8251000 1.361000 
1 1 1   32    3   32 o   44.680   0.6302   44.990   0.8786   44.370   0.9037 0.6144000 1.260000 
1 1 1   32    3   33 o   32.530   0.8180   32.360   1.1460   32.700   1.1670 -0.3400000 1.636000 
1 1 1   32    3   34 o   11.280   2.1690   11.440   3.0490   11.110   3.0850 0.3326000 4.338000 
1 1 1   32    3   35 o   66.570   0.5473   67.310   0.7616   65.840   0.7863 1.475000 1.095000 
1 1 1   32    3   36 o   53.500   0.6373   53.070   0.9593   53.920   0.8392 -0.8519000 1.275000 
1 1 1   32    3   37 o   32.000   0.8604   30.960   1.2210   33.040   1.2120 -2.081000 1.721000 
1 1 1   32    3   38 o   12.840   2.0540   12.570   2.9630   13.110   2.8460 -0.5325000 4.109000 
1 1 1   32    3   39 o   26.260   1.0070   25.380   1.4630   27.140   1.3840 -1.760000 2.014000 
1 1 1   32    3   40 o   15.980   1.7650   20.810   1.7730   11.160   3.0530 9.643000 3.531000 
1 1 1   32    3   41 o   24.640   1.0520   25.200   1.4400   24.080   1.5330 1.118000 2.104000 
1 1 1   32    3   42 o   29.260   0.8807   29.580   1.2240   28.950   1.2670 0.6298000 1.761000 
1 1 1   32    3   43 o   13.410   1.8550   13.520   2.6010   13.290   2.6460 0.2267000 3.711000 
1 1 1   32    3   44 o   7.4250   1.9880   6.0900   2.7020   8.7590   2.9180 -2.669000 3.977000 
1 1 1   32    3   45 o   35.100   0.6823   35.920   1.0000   34.280   0.9285 1.642000 1.365000 
1 1 1   32    3   46 o   4.4220   1.5190   4.4980   2.1900   4.3470   2.1050 0.1509000 3.037000 
1 1 1   32    3   47 o   22.020   1.1860   19.670   1.6500   24.370   1.7030 -4.698000 2.371000 
1 1 1   32    3   48 o   26.370   0.8811   26.130   1.2390   26.610   1.2530 -0.4776000 1.762000 
1 1 1   32    3   49 o   5.5920   1.7870   6.3350   2.7210   4.8490   2.3150 1.486000 3.573000 
1 1 1   32    3   50 o   9.2910   2.2890   8.7760   3.2550   9.8060   3.2180 -1.029000 4.578000 
1 1 1   32    3   51 f   10.800   2.1540   9.2640   3.3220   12.330   2.7410 -3.067000 4.307000 
1 1 1   32    3   52 o   11.430   1.9400   12.590   2.6340   10.270   2.8490 2.320000 3.880000 
1 1 1   32    3   53 o   14.100   1.5800   15.110   2.0240   13.090   2.4280 2.026000 3.161000 
1 1 1   32    3   54 o   9.5470   2.0580   10.030   2.8740   9.0650   2.9460 0.9634000 4.115000 
1 1 1   32    4    0 o   50.380   0.8754   50.380   0.8754   50.380   0.8754 0.000000 0.000000 
1 1 1   32    4    1 o   8.8820   2.2710   9.1110   3.2290   8.6530   3.1950 0.4578000 4.542000 
1 1 1   32    4    2 o   44.880   0.6547   45.640   0.9000   44.120   0.9511 1.516000 1.309000 
1 1 1   32    4    3 o   65.060   0.5442   65.220   0.7736   64.910   0.7655 0.3096000 1.088000 
1 1 1   32    4    4 o   53.100   0.5803   53.250   0.8288   52.940   0.8124 0.3061000 1.161000 
1 1 1   32    4    5 o  132.000   0.6553  132.800   0.9327  131.300   0.9207 1.479000 1.311000 
1 1 1   32    4    6 o  111.000   0.5866  111.100   0.8282  110.900   0.8310 0.1738000 1.173000 
1 1 1   32    4    7 o   14.360   1.8620   16.700   2.1480   12.030   3.0420 4.675000 3.724000 
1 1 1   32    4    8 o  117.000   0.6050  117.200   0.8568  116.700   0.8543 0.5015000 1.210000 
1 1 1   32    4    9 o   21.650   1.2030   21.010   1.7600   22.280   1.6400 -1.267000 2.406000 
1 1 1   32    4   10 o   93.930   0.5414   94.440   0.7649   93.420   0.7663 1.013000 1.083000 
1 1 1   32    4   11 o   58.630   0.5321   57.210   0.7504   60.050   0.7546 -2.837000 1.064000 
1 1 1   32    4   12 o   67.410   0.5210   67.440   0.7308   67.380   0.7427 0.6416000E-01 1.042000 
1 1 1   32    4   13 o   19.740   1.2630   19.820   1.7680   19.650   1.8040 0.1702000 2.526000 
1 1 1   32    4   14 o   47.040   0.5993   46.840   0.8498   47.230   0.8452 -0.3895000 1.199000 
1 1 1   32    4   15 o  127.900   0.6349  128.100   0.8991  127.600   0.8967 0.4648000 1.270000 
1 1 1   32    4   16 o   63.500   0.5589   63.550   0.7264   63.450   0.8497 0.1011000 1.118000 
1 1 1   32    4   17 f   54.810   0.5304   54.900   0.7507   54.720   0.7493 0.1735000 1.061000 
1 1 1   32    4   18 o   37.900   0.6908   37.000   1.0050   38.810   0.9481 -1.818000 1.382000 
1 1 1   32    4   19 o   36.980   0.6619   37.400   0.9249   36.560   0.9471 0.8361000 1.324000 
1 1 1   32    4   20 o   46.020   0.5805   46.610   0.8151   45.430   0.8268 1.180000 1.161000 
1 1 1   32    4   21 o   23.100   1.0320   21.230   1.5560   24.980   1.3560 -3.753000 2.064000 
1 1 1   32    4   22 f  101.700   0.5456  101.400   0.7703  102.000   0.7728 -0.6484000 1.091000 
1 1 1   32    4   23 o   34.380   0.7323   34.250   1.0310   34.510   1.0400 -0.2532000 1.465000 
1 1 1   32    4   24 o   49.110   0.5721   49.430   0.7948   48.780   0.8231 0.6529000 1.144000 
1 1 1   32    4   25 o   60.340   0.5122   61.050   0.7231   59.640   0.7255 1.411000 1.024000 
1 1 1   32    4   26 o   21.940   1.0900   22.190   1.5080   21.680   1.5740 0.5080000 2.180000 
1 1 1   32    4   27 o   43.980   0.6152   43.680   0.8556   44.270   0.8842 -0.5860000 1.230000 
1 1 1   32    4   28 o   85.970   0.5222   86.010   0.7350   85.940   0.7418 0.6306000E-01 1.044000 
1 1 1   32    4   29 f   45.440   0.6095   44.900   0.8547   45.970   0.8692 -1.071000 1.219000 
1 1 1   32    4   30 o   38.600   0.7071   38.490   0.9728   38.710   1.0270 -0.2190000 1.414000 
1 1 1   32    4   31 o   19.620   1.3110   17.880   1.9860   21.370   1.7130 -3.493000 2.622000 
1 1 1   32    4   32 o   22.840   1.0880   22.470   1.5570   23.210   1.5200 -0.7417000 2.176000 
1 1 1   32    4   33 o   27.130   1.0870   25.890   1.5420   28.370   1.5330 -2.478000 2.175000 
1 1 1   32    4   34 o   59.020   0.5566   58.930   0.7912   59.100   0.7831 -0.1639000 1.113000 
1 1 1   32    4   35 o   32.300   0.8461   31.040   1.2370   33.550   1.1550 -2.509000 1.692000 
1 1 1   32    4   36 o   73.240   0.5769   72.640   0.8642   73.850   0.7645 -1.209000 1.154000 
1 1 1   32    4   37 o   46.190   0.6590   47.320   0.9168   45.070   0.9469 2.245000 1.318000 
1 1 1   32    4   38 o   44.390   0.6401   45.360   0.8725   43.430   0.9369 1.939000 1.280000 
1 1 1   32    4   39 o   12.380   2.0620   14.380   2.5930   10.370   3.2080 4.007000 4.125000 
1 1 1   32    4   40 o   14.410   1.7790   14.940   2.3810   13.870   2.6430 1.069000 3.557000 
1 1 1   32    4   41 o   46.210   0.6261   46.020   0.8743   46.400   0.8964 -0.3731000 1.252000 
1 1 1   32    4   42 f   14.510   1.7040   13.730   2.6410   15.290   2.1540 -1.557000 3.408000 
1 1 1   32    4   43 o   13.560   1.7690   16.700   2.0430   10.420   2.8880 6.277000 3.538000 
1 1 1   32    4   44 o   26.850   0.9118   26.290   1.3090   27.420   1.2700 -1.128000 1.824000 
1 1 1   32    4   45 o   18.320   1.2730   19.410   1.6460   17.240   1.9430 2.169000 2.546000 
1 1 1   32    4   46 o   9.2050   2.0840   10.580   2.9400   7.8340   2.9540 2.742000 4.168000 
1 1 1   32    4   47 o   12.920   1.9610   12.900   2.6260   12.940   2.9130 -0.3639000E-01 3.921000 
1 1 1   32    4   48 f   24.320   0.9491   24.690   1.2930   23.940   1.3900 0.7542000 1.898000 
1 1 1   32    4   49 o   8.3590   2.0910   8.8570   2.9830   7.8610   2.9320 0.9964000 4.183000 
1 1 1   32    4   50 o   11.340   2.4110   12.840   3.2000   9.8410   3.6080 3.004000 4.823000 
1 1 1   32    4   51 o   10.340   1.8570   6.3610   2.8610   14.320   2.3680 -7.959000 3.714000 
1 1 1   32    4   52 o   16.650   1.3490   16.620   1.9340   16.670   1.8800 -0.4257000E-01 2.697000 
1 1 1   32    4   53 o   10.090   2.0180   9.9410   2.8480   10.230   2.8610 -0.2923000 4.037000 
1 1 1   32    4   54 o   7.1150   1.9520   10.210   3.3580   4.0160   1.9930 6.197000 3.904000 
1 1 1   32    5    0 o   6.2420   2.8400   6.2420   2.8400   6.2420   2.8400 0.000000 0.000000 
1 1 1   32    5    1 o   40.360   0.7019   40.210   1.0110   40.500   0.9734 -0.2882000 1.404000 
1 1 1   32    5    2 o   19.760   1.3620   19.670   1.9100   19.840   1.9430 -0.1642000 2.725000 
1 1 1   32    5    3 o   84.820   0.5366   85.240   0.7669   84.390   0.7508 0.8463000 1.073000 
1 1 1   32    5    4 o   55.210   0.5916   55.070   0.8385   55.340   0.8349 -0.2724000 1.183000 
1 1 1   32    5    5 o   48.620   0.6093   48.930   0.8697   48.310   0.8536 0.6195000 1.219000 
1 1 1   32    5    6 o  125.500   0.6342  127.100   0.9085  123.900   0.8850 3.283000 1.268000 
1 1 1   32    5    7 o   89.420   0.5380   89.460   0.7596   89.380   0.7620 0.8547000E-01 1.076000 
1 1 1   32    5    8 o  156.300   0.7462  156.800   1.0580  155.800   1.0520 1.001000 1.492000 
1 1 1   32    5    9 o   69.470   0.5241   70.090   0.7567   68.840   0.7253 1.251000 1.048000 
1 1 1   32    5   10 o   66.100   0.5269   66.150   0.7558   66.040   0.7342 0.1047000 1.054000 
1 1 1   32    5   11 o   49.070   0.6012   49.380   0.8611   48.750   0.8393 0.6358000 1.202000 
1 1 1   32    5   12 o   67.910   0.5202   68.330   0.7483   67.490   0.7227 0.8434000 1.040000 
1 1 1   32    5   13 o   17.520   1.4140   17.420   2.0520   17.630   1.9470 -0.2074000 2.829000 
1 1 1   32    5   14 o   39.020   0.6667   38.990   0.9690   39.060   0.9158 -0.7070000E-01 1.333000 
1 1 1   32    5   15 o   59.200   0.6855   58.210   1.0590   60.180   0.8707 -1.974000 1.371000 
1 1 1   32    5   16 o   44.560   0.7855   44.780   0.9889   44.330   1.2210 0.4527000 1.571000 
1 1 1   32    5   17 o   31.930   0.7794   31.410   1.1030   32.450   1.1020 -1.039000 1.559000 
1 1 1   32    5   18 o   14.370   1.7440   16.560   2.0240   12.190   2.8400 4.364000 3.488000 
1 1 1   32    5   19 o   57.030   0.5175   57.090   0.7342   56.970   0.7293 0.1276000 1.035000 
1 1 1   32    5   20 o   68.470   0.4931   68.800   0.6952   68.140   0.6995 0.6655000 0.9862000 
1 1 1   32    5   21 o   30.240   0.7893   28.710   1.1600   31.760   1.0700 -3.057000 1.579000 
1 1 1   32    5   22 o   60.500   0.5144   60.580   0.7218   60.410   0.7330 0.1661000 1.029000 
1 1 1   32    5   23 o   55.810   0.5286   55.630   0.7451   55.990   0.7499 -0.3550000 1.057000 
1 1 1   32    5   24 o   16.200   1.4920   15.880   2.1110   16.520   2.1100 -0.6369000 2.984000 
1 1 1   32    5   25 o   15.060   1.5900   13.910   2.4500   16.200   2.0260 -2.287000 3.180000 
1 1 1   32    5   26 o   70.090   0.5481   69.740   0.7160   70.440   0.8300 -0.6946000 1.096000 
1 1 1   32    5   27 o   39.420   0.7112   39.280   0.9205   39.570   1.0840 -0.2901000 1.422000 
1 1 1   32    5   28 o   75.480   0.5175   75.260   0.7244   75.690   0.7392 -0.4268000 1.035000 
1 1 1   32    5   29 o   58.910   0.5391   59.320   0.7533   58.510   0.7713 0.8110000 1.078000 
1 1 1   32    5   30 o   20.970   1.2210   21.570   1.6230   20.370   1.8250 1.200000 2.443000 
1 1 1   32    5   31 o   25.740   1.0160   24.380   1.4510   27.090   1.4210 -2.714000 2.031000 
1 1 1   32    5   32 o   23.350   1.0890   24.590   1.4410   22.110   1.6320 2.479000 2.178000 
1 1 1   32    5   33 o   30.450   0.8625   30.030   1.2270   30.870   1.2130 -0.8356000 1.725000 
1 1 1   32    5   34 o   44.420   0.6460   44.720   0.9126   44.110   0.9144 0.6125000 1.292000 
1 1 1   32    5   35 o   16.030   1.6510   15.570   2.4130   16.480   2.2530 -0.9147000 3.302000 
1 1 1   32    5   36 o   52.880   0.5868   52.190   0.8258   53.570   0.8338 -1.382000 1.174000 
1 1 1   32    5   37 o   48.690   0.6190   47.570   0.8673   49.810   0.8834 -2.239000 1.238000 
1 1 1   32    5   38 o   28.980   0.9424   29.550   1.2890   28.400   1.3750 1.149000 1.885000 
1 1 1   32    5   39 o   8.8350   2.2280   7.6740   3.0750   9.9960   3.2260 -2.322000 4.456000 
1 1 1   32    5   40 o   24.210   1.0040   25.410   1.3930   23.010   1.4470 2.402000 2.009000 
1 1 1   32    5   41 o   44.850   0.6004   45.440   0.8522   44.260   0.8459 1.173000 1.201000 
1 1 1   32    5   42 o   8.3810   2.0880   7.2130   2.9710   9.5490   2.9360 -2.336000 4.177000 
1 1 1   32    5   43 o   16.920   1.6340   21.030   1.6560   12.800   2.8170 8.234000 3.267000 
1 1 1   32    5   44 o   11.650   2.4990   11.640   3.4670   11.670   3.5990 -0.3396000E-01 4.997000 
1 1 1   32    5   45 o   17.900   1.3210   17.350   1.8590   18.450   1.8790 -1.100000 2.643000 
1 1 1   32    5   46 o   10.870   2.0340   10.040   2.9540   11.690   2.7970 -1.650000 4.068000 
1 1 1   32    5   47 o   15.580   1.6440   14.200   2.6270   16.960   1.9770 -2.759000 3.288000 
1 1 1   32    5   48 o   20.830   1.1350   23.370   1.4100   18.300   1.7800 5.075000 2.270000 
1 1 1   32    5   49 o   17.120   1.3640   17.630   1.8750   16.610   1.9830 1.026000 2.729000 
1 1 1   32    5   50 o   12.900   2.1960   16.730   2.6440   9.0620   3.5060 7.670000 4.391000 
1 1 1   32    5   51 o   20.430   1.3340   20.020   2.0970   20.840   1.6510 -0.8184000 2.669000 
1 1 1   32    5   52 o   21.770   1.1950   22.970   1.8240   20.580   1.5430 2.394000 2.390000 
1 1 1   32    5   53 o   9.4910   2.1750   8.5710   3.2560   10.410   2.8840 -1.842000 4.350000 
1 1 1   32    5   54 o   6.7330   2.0340   6.5710   2.9280   6.8940   2.8250 -0.3226000 4.068000 
1 1 1   32    6    0 o   34.060   1.1260   34.060   1.1260   34.060   1.1260 0.000000 0.000000 
1 1 1   32    6    1 o   21.190   1.3040   21.800   1.7520   20.580   1.9310 1.224000 2.608000 
1 1 1   32    6    2 o   85.740   0.5388   86.680   0.7746   84.790   0.7492 1.885000 1.078000 
1 1 1   32    6    3 o   80.760   0.5301   80.410   0.7496   81.100   0.7497 -0.6968000 1.060000 
1 1 1   32    6    4 o   28.020   0.9572   27.670   1.3580   28.380   1.3490 -0.7107000 1.914000 
1 1 1   32    6    5 o   91.950   0.5459   91.240   0.7646   92.670   0.7793 -1.433000 1.092000 
1 1 1   32    6    6 o   99.860   0.5623   99.840   0.7924   99.880   0.7980 -0.3716000E-01 1.125000 
1 1 1   32    6    7 o   92.690   0.5438   92.710   0.7718   92.680   0.7663 0.3006000E-01 1.088000 
1 1 1   32    6    8 o  130.300   0.6504  130.700   0.9221  129.900   0.9175 0.7919000 1.301000 
1 1 1   32    6    9 o   54.710   0.5734   54.530   0.8053   54.900   0.8164 -0.3715000 1.147000 
1 1 1   32    6   10 o   70.230   0.5256   69.740   0.7322   70.730   0.7541 -0.9969000 1.051000 
1 1 1   32    6   11 o  108.100   0.5747  107.900   0.8075  108.200   0.8181 -0.3240000 1.149000 
1 1 1   32    6   12 o   63.290   0.5294   63.110   0.7433   63.470   0.7541 -0.3611000 1.059000 
1 1 1   32    6   13 o   88.810   0.5286   89.100   0.7528   88.520   0.7422 0.5763000 1.057000 
1 1 1   32    6   14 o   67.400   0.5226   68.160   0.7395   66.640   0.7387 1.514000 1.045000 
1 1 1   32    6   15 o   66.910   0.5577   67.300   0.7152   66.530   0.8559 0.7720000 1.115000 
1 1 1   32    6   16 o  103.200   0.6434  104.000   0.9144  102.400   0.9055 1.656000 1.287000 
1 1 1   32    6   17 o   67.210   0.5072   66.950   0.7112   67.470   0.7235 -0.5168000 1.014000 
1 1 1   32    6   18 o   57.290   0.5261   57.280   0.7524   57.300   0.7354 -0.2129000E-01 1.052000 
1 1 1   32    6   19 o   79.640   0.5055   80.000   0.7175   79.270   0.7122 0.7314000 1.011000 
1 1 1   32    6   20 o   69.110   0.4954   68.910   0.6895   69.320   0.7114 -0.4152000 0.9907000 
1 1 1   32    6   21 o   52.140   0.5347   52.440   0.7515   51.850   0.7609 0.5897000 1.069000 
1 1 1   32    6   22 o   46.450   0.5853   47.540   0.8192   45.360   0.8361 2.177000 1.171000 
1 1 1   32    6   23 o   53.670   0.5385   52.960   0.7604   54.390   0.7626 -1.431000 1.077000 
1 1 1   32    6   24 o   8.4460   2.1410   8.8350   3.0150   8.0560   3.0410 0.7791000 4.283000 
1 1 1   32    6   25 o   27.000   0.9303   26.340   1.2660   27.660   1.3640 -1.318000 1.861000 
1 1 1   32    6   26 o   60.720   0.5178   61.340   0.7346   60.100   0.7299 1.233000 1.036000 
1 1 1   32    6   27 o   45.470   0.6098   44.400   0.8757   46.540   0.8489 -2.138000 1.220000 
1 1 1   32    6   28 o   57.140   0.5474   56.740   0.7811   57.550   0.7670 -0.8108000 1.095000 
1 1 1   32    6   29 o   63.570   0.5384   64.210   0.7548   62.930   0.7679 1.273000 1.077000 
1 1 1   32    6   30 o   6.8940   2.0780   6.0480   2.7330   7.7410   3.1310 -1.693000 4.156000 
1 1 1   32    6   31 o   26.180   1.0150   26.660   1.4270   25.710   1.4450 0.9573000 2.031000 
1 1 1   32    6   32 o   45.260   0.6425   45.750   0.9101   44.770   0.9071 0.9813000 1.285000 
1 1 1   32    6   33 o   33.060   0.8164   34.040   1.1130   32.070   1.1950 1.969000 1.633000 
1 1 1   32    6   34 o   12.990   1.9860   11.980   2.9350   14.000   2.6760 -2.015000 3.972000 
1 1 1   32    6   35 o   7.9370   2.2000   7.4580   3.0530   8.4160   3.1670 -0.9586000 4.400000 
1 1 1   32    6   36 o   10.220   2.3010   9.9870   3.2450   10.460   3.2620 -0.4744000 4.601000 
1 1 1   32    6   37 o   27.180   0.9653   25.730   1.4280   28.640   1.2990 -2.917000 1.931000 
1 1 1   32    6   38 o   28.690   0.9105   29.570   1.2990   27.800   1.2760 1.776000 1.821000 
1 1 1   32    6   39 o   19.150   1.3160   19.240   1.9280   19.070   1.7910 0.1680000 2.631000 
1 1 1   32    6   40 o   13.330   1.9780   15.400   2.3900   11.260   3.1520 4.142000 3.956000 
1 1 1   32    6   41 o   22.580   1.1670   20.610   1.7520   24.540   1.5430 -3.926000 2.334000 
1 1 1   32    6   42 o   6.7220   2.0120   7.6010   3.0110   5.8420   2.6710 1.759000 4.025000 
1 1 1   32    6   43 o   15.770   1.6050   15.530   2.2480   16.010   2.2920 -0.4800000 3.210000 
1 1 1   32    6   44 o   21.380   1.4320   17.160   1.9190   25.600   2.1260 -8.440000 2.864000 
1 1 1   32    6   45 o   19.190   1.2280   19.320   1.6700   19.050   1.8010 0.2721000 2.456000 
1 1 1   32    6   46 o   10.790   2.1240   12.310   2.7190   9.2670   3.2640 3.048000 4.248000 
1 1 1   32    6   47 o   12.380   1.9560   10.300   3.1480   14.450   2.3210 -4.146000 3.912000 
1 1 1   32    6   48 o   24.220   0.9491   24.610   1.2980   23.830   1.3860 0.7758000 1.898000 
1 1 1   32    6   49 o   13.830   1.9270   12.110   3.2270   15.550   2.1100 -3.446000 3.855000 
1 1 1   32    6   50 o   8.6620   2.1290   11.820   3.4350   5.5030   2.5150 6.318000 4.257000 
1 1 1   32    6   51 o   6.9080   1.9780   5.0640   2.4840   8.7520   3.0800 -3.687000 3.956000 
1 1 1   32    6   52 o   24.550   1.0720   25.160   1.6450   23.940   1.3760 1.221000 2.144000 
1 1 1   32    6   53 o   6.2940   1.9490   6.5510   2.8380   6.0360   2.6730 0.5150000 3.898000 
1 1 1   32    6   54 o   5.8820   1.8460   7.4350   3.0180   4.3300   2.1250 3.105000 3.691000 
1 1 1   32    7    0 o   19.720   2.0160   19.720   2.0160   19.720   2.0160 0.000000 0.000000 
1 1 1   32    7    1 o   82.760   0.5347   82.800   0.7630   82.720   0.7493 0.7652000E-01 1.069000 
1 1 1   32    7    2 o   85.530   0.5414   85.620   0.7575   85.450   0.7738 0.1754000 1.083000 
1 1 1   32    7    3 o   69.050   0.5423   69.850   0.7793   68.250   0.7543 1.597000 1.085000 
1 1 1   32    7    4 o   23.410   1.1300   23.670   1.5690   23.140   1.6260 0.5287000 2.260000 
1 1 1   32    7    5 o   68.210   0.5296   69.120   0.7541   67.310   0.7438 1.803000 1.059000 
1 1 1   32    7    6 o   48.230   0.6191   48.580   0.8639   47.880   0.8869 0.7010000 1.238000 
1 1 1   32    7    7 o   68.730   0.5232   68.570   0.7290   68.900   0.7507 -0.3277000 1.046000 
1 1 1   32    7    8 o  105.900   0.5700  106.100   0.8058  105.800   0.8065 0.2632000 1.140000 
1 1 1   32    7    9 o   77.180   0.5248   76.630   0.7526   77.730   0.7315 -1.100000 1.050000 
1 1 1   32    7   10 o   62.270   0.5427   62.820   0.7768   61.720   0.7580 1.097000 1.085000 
1 1 1   32    7   11 o   44.040   0.6406   42.980   0.9378   45.100   0.8731 -2.122000 1.281000 
1 1 1   32    7   12 o   67.070   0.5277   66.480   0.7523   67.670   0.7402 -1.192000 1.055000 
1 1 1   32    7   13 o   54.650   0.5600   53.010   0.7996   56.290   0.7843 -3.279000 1.120000 
1 1 1   32    7   14 o   36.350   0.9537   35.860   1.2020   36.850   1.4810 -0.9956000 1.907000 
1 1 1   32    7   15 o   59.150   1.0510   59.150   1.0510  ?   ?       ?      ? 
1 1 1   32    7   16 o   87.260   0.5213   87.000   0.7336   87.530   0.7410 -0.5294000 1.043000 
1 1 1   32    7   17 o  101.100   0.5507  101.600   0.7825  100.700   0.7752 0.9287000 1.101000 
1 1 1   32    7   18 o   68.140   0.5032   67.700   0.7091   68.570   0.7141 -0.8712000 1.006000 
1 1 1   32    7   19 o   20.270   1.1600   19.520   1.7140   21.020   1.5630 -1.499000 2.320000 
1 1 1   32    7   20 o   63.500   0.5022   63.070   0.7038   63.930   0.7166 -0.8515000 1.004000 
1 1 1   32    7   21 o   66.460   0.5087   66.810   0.7201   66.110   0.7187 0.6998000 1.017000 
1 1 1   32    7   22 o  132.900   0.6527  133.900   0.9294  131.900   0.9168 1.974000 1.305000 
1 1 1   32    7   23 o   46.180   0.5859   46.120   0.8221   46.240   0.8351 -0.1205000 1.172000 
1 1 1   32    7   24 o   25.320   0.9566   25.330   1.3560   25.310   1.3490 0.2223000E-01 1.913000 
1 1 1   32    7   25 f   23.630   1.1090   24.060   1.4260   23.200   1.7000 0.8599000 2.219000 
1 1 1   32    7   26 o   28.180   0.9437   28.450   1.2380   27.900   1.4250 0.5446000 1.887000 
1 1 1   32    7   27 o   31.660   0.8040   31.290   1.1540   32.030   1.1200 -0.7422000 1.608000 
1 1 1   32    7   28 f   73.800   0.5140   73.700   0.7252   73.910   0.7287 -0.2109000 1.028000 
1 1 1   32    7   29 o   24.620   1.0190   23.680   1.4740   25.560   1.4070 -1.882000 2.038000 
1 1 1   32    7   30 o   20.150   1.2640   20.600   1.7410   19.700   1.8340 0.8986000 2.529000 
1 1 1   32    7   31 o   32.840   0.8127   32.740   1.1380   32.940   1.1610 -0.1943000 1.625000 
1 1 1   32    7   32 o   58.130   0.5642   58.080   0.7896   58.190   0.8063 -0.1031000 1.128000 
1 1 1   32    7   33 o   67.420   0.5374   66.840   0.7695   68.010   0.7504 -1.173000 1.075000 
1 1 1   32    7   34 o   5.8360   1.8920   5.4580   2.5820   6.2150   2.7670 -0.7577000 3.785000 
1 1 1   32    7   35 o   11.500   2.0510   14.170   2.7080   8.8200   3.0800 5.352000 4.101000 
1 1 1   32    7   36 o   23.540   1.0840   24.330   1.5140   22.760   1.5520 1.570000 2.168000 
1 1 1   32    7   37 o   10.100   2.0590   12.910   2.8690   7.2860   2.9540 5.623000 4.118000 
1 1 1   32    7   38 o   12.880   2.0870   11.810   3.0400   13.950   2.8600 -2.145000 4.174000 
1 1 1   32    7   39 o   38.490   0.7513   38.570   1.0410   38.400   1.0840 0.1723000 1.503000 
1 1 1   32    7   40 o   33.050   0.9477   33.100   1.2610   32.990   1.4150 0.1138000 1.895000 
1 1 1   32    7   41 o   14.280   1.8380   15.700   2.2220   12.850   2.9280 2.853000 3.675000 
1 1 1   32    7   42 o   16.240   1.5930   17.590   1.9890   14.890   2.4900 2.701000 3.187000 
1 1 1   32    7   43 o   17.370   1.4280   16.820   2.0350   17.920   2.0050 -1.098000 2.857000 
1 1 1   32    7   44 o   16.230   1.9050   19.490   1.6630   12.970   3.4270 6.521000 3.809000 
1 1 1   32    7   45 o   16.660   1.4200   16.770   1.9550   16.540   2.0610 0.2323000 2.841000 
1 1 1   32    7   46 o   17.040   1.4050   17.450   1.8740   16.630   2.0920 0.8158000 2.809000 
1 1 1   32    7   47 o   5.7570   1.8810   4.7720   2.3600   6.7420   2.9300 -1.970000 3.762000 
1 1 1   32    7   48 o   15.800   1.6880   16.230   2.6110   15.370   2.1410 0.8647000 3.377000 
1 1 1   32    7   49 o   22.160   1.2090   21.310   1.9730   23.010   1.3990 -1.697000 2.419000 
1 1 1   32    7   50 o   11.610   1.9750   9.3790   3.2630   13.850   2.2250 -4.471000 3.949000 
1 1 1   32    7   51 o   11.180   2.2210   10.490   3.4600   11.880   2.7870 -1.395000 4.443000 
1 1 1   32    7   52 f   10.230   2.1520   11.280   3.0870   9.1850   2.9990 2.096000 4.304000 
1 1 1   32    7   53 o   9.5500   2.1080   7.7970   3.0630   11.300   2.8960 -3.507000 4.215000 
1 1 1   32    7   54 o   11.030   2.0630   9.7320   3.1450   12.320   2.6700 -2.592000 4.125000 
1 1 1   32    8    0 o   51.080   0.8381   51.080   0.8381   51.080   0.8381 0.000000 0.000000 
1 1 1   32    8    1 o   45.600   0.6641   45.640   0.9301   45.570   0.9482 0.7584000E-01 1.328000 
1 1 1   32    8    2 o   85.270   0.5373   84.870   0.7706   85.670   0.7491 -0.7982000 1.075000 
1 1 1   32    8    3 o   53.100   0.5904   52.600   0.8548   53.590   0.8145 -0.9896000 1.181000 
1 1 1   32    8    4 o   73.560   0.5271   74.070   0.7459   73.040   0.7451 1.029000 1.054000 
1 1 1   32    8    5 o   22.640   1.1720   21.090   1.7330   24.180   1.5780 -3.085000 2.343000 
1 1 1   32    8    6 o   66.340   0.5267   66.060   0.7365   66.610   0.7532 -0.5417000 1.053000 
1 1 1   32    8    7 o   33.970   0.7752   35.110   1.0660   32.830   1.1260 2.278000 1.550000 
1 1 1   32    8    8 o   58.390   0.5470   58.250   0.7613   58.540   0.7858 -0.2955000 1.094000 
1 1 1   32    8    9 o   31.930   0.8350   31.200   1.2110   32.670   1.1500 -1.472000 1.670000 
1 1 1   32    8   10 o  109.200   0.5806  108.600   0.8171  109.800   0.8250 -1.135000 1.161000 
1 1 1   32    8   11 o   48.300   0.5918   48.010   0.8289   48.580   0.8449 -0.5690000 1.184000 
1 1 1   32    8   12 o   44.700   0.6336   45.320   0.8884   44.080   0.9037 1.239000 1.267000 
1 1 1   32    8   13 o  139.900   0.6817  140.500   0.9687  139.200   0.9594 1.244000 1.363000 
1 1 1   32    8   14 o   18.080   1.4000   15.760   2.1870   20.400   1.7490 -4.641000 2.801000 
1 1 1   32    8   15 o   72.400   0.5459   72.580   0.8153   72.220   0.7262 0.3637000 1.092000 
1 1 1   32    8   16 o   67.160   0.5127   67.470   0.7286   66.850   0.7215 0.6169000 1.025000 
1 1 1   32    8   17 o   49.630   0.5668   49.610   0.7897   49.640   0.8134 -0.2709000E-01 1.134000 
1 1 1   32    8   18 o   57.900   0.5283   58.390   0.7492   57.400   0.7449 0.9925000 1.057000 
1 1 1   32    8   19 f   73.400   0.5024   74.170   0.7108   72.640   0.7102 1.534000 1.005000 
1 1 1   32    8   20 o   43.950   0.5953   43.850   0.8314   44.050   0.8522 -0.1989000 1.191000 
1 1 1   32    8   21 o   42.950   0.6175   43.310   0.8669   42.600   0.8795 0.7130000 1.235000 
1 1 1   32    8   22 o  105.300   0.5614  104.900   0.7915  105.600   0.7963 -0.6595000 1.123000 
1 1 1   32    8   23 o   12.810   1.9390   12.780   2.7250   12.840   2.7600 -0.5400000E-01 3.879000 
1 1 1   32    8   24 o   7.5500   2.0790   6.8650   2.8700   8.2340   3.0080 -1.370000 4.157000 
1 1 1   32    8   25 o   22.990   1.1280   23.930   1.4300   22.060   1.7460 1.873000 2.257000 
1 1 1   32    8   26 o   27.410   1.0500   24.890   1.7220   29.920   1.2020 -5.035000 2.100000 
1 1 1   32    8   27 o   11.590   2.0290   13.780   2.6090   9.3880   3.1080 4.395000 4.058000 
1 1 1   32    8   28 o   43.150   0.6376   42.190   0.9292   44.110   0.8734 -1.929000 1.275000 
1 1 1   32    8   29 o   10.990   2.0230   8.2430   3.1020   13.740   2.5990 -5.499000 4.046000 
1 1 1   32    8   30 f   28.780   0.9041   28.900   1.2930   28.660   1.2640 0.2357000 1.808000 
1 1 1   32    8   31 o   59.400   0.5468   59.580   0.7691   59.220   0.7776 0.3617000 1.094000 
1 1 1   32    8   32 o   11.930   2.0860   10.800   3.0910   13.050   2.8010 -2.245000 4.172000 
1 1 1   32    8   33 o   61.990   0.5199   62.570   0.7650   61.410   0.7042 1.162000 1.040000 
1 1 1   32    8   34 o   32.450   0.7953   32.370   1.1630   32.530   1.0850 -0.1536000 1.591000 
1 1 1   32    8   35 o   21.530   1.2910   23.410   1.6010   19.660   2.0260 3.748000 2.582000 
1 1 1   32    8   36 o   46.980   0.6351   47.290   0.9007   46.670   0.8956 0.6230000 1.270000 
1 1 1   32    8   37 f   34.750   0.8339   34.840   1.1550   34.660   1.2040 0.1762000 1.668000 
1 1 1   32    8   38 o   31.910   0.8597   32.020   1.2010   31.810   1.2310 0.2144000 1.719000 
1 1 1   32    8   39 o   38.600   0.7473   38.220   1.0280   38.980   1.0850 -0.7606000 1.495000 
1 1 1   32    8   40 o   27.190   0.9918   29.270   1.2650   25.110   1.5280 4.165000 1.984000 
1 1 1   32    8   41 o   10.970   2.1900   10.170   3.1170   11.760   3.0780 -1.588000 4.381000 
1 1 1   32    8   42 o   19.100   1.2960   18.800   1.8080   19.400   1.8570 -0.5958000 2.592000 
1 1 1   32    8   43 o   15.590   1.6220   17.080   1.9810   14.100   2.5700 2.980000 3.245000 
1 1 1   32    8   44 o   5.6300   1.8670   7.2230   3.1430   4.0370   2.0170 3.186000 3.735000 
1 1 1   32    8   45 o   16.120   1.7110   16.660   2.6180   15.580   2.2030 1.078000 3.421000 
1 1 1   32    8   46 o   22.550   1.4540   23.230   2.2720   21.870   1.8130 1.365000 2.907000 
1 1 1   32    8   47 o   7.7870   2.2020   8.0570   3.2530   7.5170   2.9690 0.5393000 4.404000 
1 1 1   32    8   48 o   19.160   1.2640   19.280   1.8100   19.040   1.7660 0.2422000 2.528000 
1 1 1   32    8   49 o   16.880   1.4780   16.100   2.3480   17.650   1.7960 -1.552000 2.956000 
1 1 1   32    8   50 o   14.290   1.8060   12.500   3.0930   16.070   1.8660 -3.563000 3.612000 
1 1 1   32    8   51 o   14.470   1.8400   13.430   2.9880   15.500   2.1470 -2.067000 3.679000 
1 1 1   32    8   52 o   19.530   1.2590   20.460   1.8000   18.610   1.7620 1.845000 2.519000 
1 1 1   32    8   53 o   8.2080   2.0200   10.730   3.0550   5.6850   2.6450 5.046000 4.040000 
1 1 1   32    9    0 o   44.880   0.9121   44.880   0.9121   44.880   0.9121 0.000000 0.000000 
1 1 1   32    9    1 o   68.780   0.5348   68.670   0.7647   68.880   0.7479 -0.2085000 1.070000 
1 1 1   32    9    2 o  120.800   0.6199  120.500   0.8771  121.000   0.8763 -0.5895000 1.240000 
1 1 1   32    9    3 o   34.580   0.7771   34.310   1.0920   34.840   1.1060 -0.5264000 1.554000 
1 1 1   32    9    4 f   83.310   0.5325   83.840   0.7442   82.770   0.7620 1.067000 1.065000 
1 1 1   32    9    5 o   19.090   1.3820   17.840   2.0610   20.350   1.8430 -2.513000 2.765000 
1 1 1   32    9    6 o   43.210   0.6488   42.810   0.9562   43.610   0.8773 -0.7989000 1.298000 
1 1 1   32    9    7 o   26.600   0.9859   26.940   1.4060   26.250   1.3820 0.6875000 1.972000 
1 1 1   32    9    8 o   91.400   0.5330   92.380   0.7613   90.430   0.7461 1.951000 1.066000 
1 1 1   32    9    9 o   57.300   0.5471   56.600   0.7894   58.000   0.7576 -1.403000 1.094000 
1 1 1   32    9   10 o   96.490   0.5522   96.090   0.7834   96.900   0.7785 -0.8106000 1.104000 
1 1 1   32    9   11 o   85.340   0.5341   86.280   0.7511   84.400   0.7596 1.889000 1.068000 
1 1 1   32    9   12 o   70.010   0.5282   69.380   0.7428   70.650   0.7511 -1.275000 1.056000 
1 1 1   32    9   13 o   89.300   0.5861   89.800   0.7702   88.790   0.8837 1.014000 1.172000 
1 1 1   32    9   14 o   76.910   0.5191   76.970   0.7457   76.840   0.7224 0.1360000 1.038000 
1 1 1   32    9   15 o  120.700   0.6119  120.500   0.8623  120.900   0.8685 -0.4108000 1.224000 
1 1 1   32    9   16 o   45.070   0.6062   45.510   0.8519   44.630   0.8625 0.8822000 1.212000 
1 1 1   32    9   17 o   92.680   0.5283   92.550   0.7473   92.820   0.7469 -0.2754000 1.057000 
1 1 1   32    9   18 o   40.470   0.6473   40.460   0.9228   40.480   0.9079 -0.2659000E-01 1.295000 
1 1 1   32    9   19 o   58.670   0.5247   59.130   0.7372   58.210   0.7467 0.9175000 1.049000 
1 1 1   32    9   20 o   66.120   0.5048   66.020   0.7120   66.230   0.7159 -0.2113000 1.010000 
1 1 1   32    9   21 o   53.810   0.5470   54.180   0.7556   53.440   0.7912 0.7491000 1.094000 
1 1 1   32    9   22 o   99.100   0.5868   99.650   0.7719   98.550   0.8841 1.093000 1.174000 
1 1 1   32    9   23 o   27.150   0.8916   26.970   1.2810   27.330   1.2410 -0.3580000 1.783000 
1 1 1   32    9   24 o   47.980   0.5927   48.660   0.8086   47.300   0.8668 1.353000 1.185000 
1 1 1   32    9   25 o   47.670   0.6228   47.860   0.8043   47.490   0.9512 0.3752000 1.246000 
1 1 1   32    9   26 o   43.490   0.6356   43.270   0.8980   43.700   0.8998 -0.4335000 1.271000 
1 1 1   32    9   27 o   22.140   1.1360   24.300   1.4450   19.970   1.7540 4.321000 2.273000 
1 1 1   32    9   28 o   24.160   1.0590   23.190   1.5620   25.130   1.4310 -1.939000 2.119000 
1 1 1   32    9   29 o   41.340   0.6543   41.150   0.9331   41.530   0.9174 -0.3748000 1.309000 
1 1 1   32    9   30 o   51.950   0.5529   52.430   0.8147   51.470   0.7476 0.9584000 1.106000 
1 1 1   32    9   31 o   34.710   0.7477   36.240   1.0730   33.180   1.0420 3.056000 1.495000 
1 1 1   32    9   32 o   35.730   0.7774   35.480   1.0930   35.970   1.1060 -0.4862000 1.555000 
1 1 1   32    9   33 o   25.260   1.0670   25.150   1.4690   25.360   1.5490 -0.2132000 2.135000 
1 1 1   32    9   34 o   44.810   0.6576   45.570   0.9018   44.050   0.9573 1.524000 1.315000 
1 1 1   32    9   35 o   17.860   1.5120   18.300   2.0200   17.420   2.2520 0.8775000 3.025000 
1 1 1   32    9   36 o   6.7130   2.0650   7.5890   3.1110   5.8370   2.7170 1.752000 4.131000 
1 1 1   32    9   37 o   52.340   0.5980   53.190   0.8260   51.490   0.8648 1.702000 1.196000 
1 1 1   32    9   38 o   26.630   1.0380   26.260   1.4290   27.000   1.5050 -0.7346000 2.076000 
1 1 1   32    9   39 o   22.370   1.2430   21.760   1.6610   22.980   1.8510 -1.229000 2.487000 
1 1 1   32    9   40 f   5.2400   1.7380   6.0070   2.6830   4.4730   2.2110 1.534000 3.476000 
1 1 1   32    9   41 o   34.820   0.8731   35.310   1.3270   34.340   1.1360 0.9728000 1.746000 
1 1 1   32    9   42 o   34.120   0.8962   33.510   1.4220   34.740   1.0910 -1.227000 1.792000 
1 1 1   32    9   43 o   12.820   2.0940   9.2440   3.5160   16.390   2.2750 -7.144000 4.188000 
1 1 1   32    9   44 o   6.2200   1.9850   7.7360   3.2440   4.7050   2.2880 3.031000 3.970000 
1 1 1   32    9   45 o   16.290   1.6140   19.020   1.9270   13.570   2.5890 5.446000 3.228000 
1 1 1   32    9   46 o   31.040   0.9184   32.850   1.3510   29.240   1.2450 3.612000 1.837000 
1 1 1   32    9   47 o   7.9400   2.0350   10.470   3.1900   5.4090   2.5270 5.062000 4.070000 
1 1 1   32    9   48 o   10.140   2.0710   13.030   2.9020   7.2520   2.9550 5.774000 4.141000 
1 1 1   32    9   49 o   18.320   1.6540   18.990   2.4050   17.650   2.2710 1.340000 3.308000 
1 1 1   32    9   50 o   9.9940   2.0940   7.8870   3.3150   12.100   2.5590 -4.214000 4.188000 
1 1 1   32    9   51 o   18.420   1.3800   18.830   2.0790   18.010   1.8150 0.8248000 2.760000 
1 1 1   32    9   52 o   10.320   2.1190   12.100   2.9820   8.5380   3.0110 3.565000 4.238000 
1 1 1   32    9   53 o   11.630   2.0360   10.430   3.0780   12.830   2.6670 -2.392000 4.073000 
1 1 1   32   10    0 f   24.820   1.5660   24.820   1.5660   24.820   1.5660 0.000000 0.000000 
1 1 1   32   10    1 o   95.910   0.5493   96.210   0.7801   95.600   0.7735 0.6158000 1.099000 
1 1 1   32   10    2 o   90.310   0.5440   89.650   0.7671   90.970   0.7715 -1.327000 1.088000 
1 1 1   32   10    3 o   40.210   0.7111   40.370   1.0190   40.060   0.9918 0.3091000 1.422000 
1 1 1   32   10    4 o   58.680   0.5642   58.830   0.7937   58.530   0.8021 0.2940000 1.128000 
1 1 1   32   10    5 o   64.950   0.5280   65.400   0.7524   64.510   0.7410 0.8858000 1.056000 
1 1 1   32   10    6 o   46.990   0.6203   47.120   0.8863   46.860   0.8682 0.2572000 1.241000 
1 1 1   32   10    7 o   34.490   0.7724   34.980   1.1050   34.000   1.0790 0.9864000 1.545000 
1 1 1   32   10    8 o   95.590   0.5435   96.320   0.7739   94.860   0.7632 1.463000 1.087000 
1 1 1   32   10    9 o   31.940   0.8447   32.340   1.1920   31.550   1.1980 0.7957000 1.689000 
1 1 1   32   10   10 o  135.900   0.6719  135.800   0.9526  135.900   0.9479 -0.1580000 1.344000 
1 1 1   32   10   11 f   69.360   0.5838   69.020   0.7647   69.690   0.8824 -0.6720000 1.168000 
1 1 1   32   10   12 o   45.110   0.7359   45.070   1.0280   45.140   1.0540 -0.6959000E-01 1.472000 
1 1 1   32   10   13 o   47.060   0.7193   47.310   1.0240   46.800   1.0100 0.5162000 1.439000 
1 1 1   32   10   14 o   42.830   0.7543   42.990   1.0800   42.680   1.0530 0.3099000 1.509000 
1 1 1   32   10   15 o  115.600   0.5952  115.900   0.8450  115.300   0.8384 0.5955000 1.190000 
1 1 1   32   10   16 o   66.500   0.5180   66.380   0.7382   66.620   0.7268 -0.2451000 1.036000 
1 1 1   32   10   17 o   83.990   0.5128   84.250   0.7288   83.720   0.7215 0.5396000 1.026000 
1 1 1   32   10   18 o   66.950   0.5075   67.310   0.7065   66.600   0.7288 0.7061000 1.015000 
1 1 1   32   10   19 o  109.000   0.5718  109.800   0.8143  108.200   0.8031 1.623000 1.144000 
1 1 1   32   10   20 o   73.480   0.5053   73.610   0.7083   73.340   0.7209 0.2718000 1.011000 
1 1 1   32   10   21 o   54.830   0.5347   54.110   0.7508   55.540   0.7615 -1.432000 1.069000 
1 1 1   32   10   22 o   42.360   0.6271   42.490   0.9022   42.220   0.8713 0.2704000 1.254000 
1 1 1   32   10   23 o   63.780   0.5229   64.170   0.7351   63.390   0.7437 0.7848000 1.046000 
1 1 1   32   10   24 f   53.830   0.5923   54.460   0.7708   53.210   0.8994 1.242000 1.185000 
1 1 1   32   10   25 o   9.0850   2.2320   9.6210   3.0970   8.5490   3.2150 1.073000 4.464000 
1 1 1   32   10   26 o   36.230   0.7077   35.860   1.0090   36.590   0.9928 -0.7350000 1.415000 
1 1 1   32   10   27 o   40.040   0.6443   39.080   0.9625   41.010   0.8569 -1.928000 1.289000 
1 1 1   32   10   28 o   35.970   0.6975   36.430   1.0210   35.510   0.9511 0.9189000 1.395000 
1 1 1   32   10   29 f   9.8030   2.1930   7.8070   3.0450   11.800   3.1570 -3.992000 4.386000 
1 1 1   32   10   30 o   43.640   0.6613   43.290   0.8952   43.980   0.9737 -0.6872000 1.323000 
1 1 1   32   10   31 o   29.730   0.9322   29.970   1.2520   29.500   1.3810 0.4704000 1.864000 
1 1 1   32   10   32 o   75.260   0.5443   75.940   0.7577   74.590   0.7816 1.348000 1.089000 
1 1 1   32   10   33 o   52.850   0.6086   52.290   0.8616   53.410   0.8597 -1.116000 1.217000 
1 1 1   32   10   34 o   18.100   1.4950   16.660   2.2800   19.550   1.9360 -2.889000 2.991000 
1 1 1   32   10   35 o   40.000   0.7165   38.930   1.0160   41.060   1.0110 -2.122000 1.433000 
1 1 1   32   10   36 o   48.490   0.6360   47.860   0.9217   49.120   0.8768 -1.260000 1.272000 
1 1 1   32   10   37 o   57.510   0.5769   57.210   0.7920   57.820   0.8389 -0.6111000 1.154000 
1 1 1   32   10   38 o   15.340   1.9760   16.530   2.8740   14.150   2.7120 2.376000 3.952000 
1 1 1   32   10   39 o   27.420   1.2320   30.920   1.5830   23.930   1.8870 6.986000 2.463000 
1 1 1   32   10   40 o   11.270   2.4610   10.430   3.6820   12.120   3.2660 -1.696000 4.922000 
1 1 1   32   10   41 o   22.270   1.3400   21.800   2.1170   22.750   1.6440 -0.9492000 2.680000 
1 1 1   32   10   42 o   30.090   0.9171   30.040   1.3310   30.140   1.2620 -0.9782000E-01 1.834000 
1 1 1   32   10   43 o   17.580   1.8170   18.650   2.5660   16.520   2.5740 2.137000 3.634000 
1 1 1   32   10   44 o   33.780   0.8086   32.140   1.2360   35.410   1.0430 -3.269000 1.617000 
1 1 1   32   10   45 o   6.7900   2.0430   6.2960   2.8200   7.2840   2.9580 -0.9875000 4.087000 
1 1 1   32   10   46 o   8.4170   2.0870   6.0780   2.8370   10.760   3.0620 -4.677000 4.174000 
1 1 1   32   10   47 o   9.4170   2.1680   11.200   3.1620   7.6390   2.9670 3.556000 4.336000 
1 1 1   32   10   48 o   32.890   0.8076   32.160   1.2170   33.610   1.0620 -1.451000 1.615000 
1 1 1   32   10   49 o   19.380   1.8220   23.320   2.3200   15.450   2.8110 7.876000 3.645000 
1 1 1   32   10   50 o   7.0570   2.2340   8.3390   3.5910   5.7740   2.6570 2.565000 4.467000 
1 1 1   32   10   51 o   16.820   1.5180   18.790   1.9990   14.850   2.2850 3.942000 3.036000 
1 1 1   32   10   52 o   12.090   1.9350   8.2390   3.2610   15.950   2.0830 -7.708000 3.870000 
1 1 1   32   10   53 o   7.3210   2.0410   5.6900   2.6810   8.9520   3.0790 -3.263000 4.083000 
1 1 1   32   11    0 o   33.710   1.1660   33.710   1.1660   33.710   1.1660 0.000000 0.000000 
1 1 1   32   11    1 o   92.440   0.5465   92.400   0.7757   92.480   0.7699 -0.8398000E-01 1.093000 
1 1 1   32   11    2 o  100.500   0.5618  100.200   0.7925  100.700   0.7965 -0.5222000 1.124000 
1 1 1   32   11    3 o   92.500   0.5492   92.880   0.7785   92.130   0.7749 0.7461000 1.098000 
1 1 1   32   11    4 o   69.160   0.5370   69.310   0.7628   69.020   0.7559 0.2864000 1.074000 
1 1 1   32   11    5 o   70.260   0.5297   70.360   0.7478   70.160   0.7505 0.1995000 1.059000 
1 1 1   32   11    6 o   42.570   0.6622   42.200   0.9514   42.930   0.9213 -0.7276000 1.324000 
1 1 1   32   11    7 o   88.990   0.5305   89.510   0.7581   88.460   0.7422 1.046000 1.061000 
1 1 1   32   11    8 o   80.630   0.5254   81.350   0.7441   79.910   0.7418 1.436000 1.051000 
1 1 1   32   11    9 o   55.250   0.6608   54.300   0.9735   56.210   0.8937 -1.914000 1.322000 
1 1 1   32   11   10 o  106.400   0.6231  106.900   0.9507  106.000   0.8056 0.9221000 1.246000 
1 1 1   32   11   11 o   43.800   0.6500   44.100   0.9280   43.500   0.9103 0.5968000 1.300000 
1 1 1   32   11   12 o   36.640   0.8360   36.590   1.1870   36.690   1.1770 -0.9872000E-01 1.672000 
1 1 1   32   11   13 o   59.620   0.6801   59.610   1.1280   59.640   0.7597 -0.3170000E-01 1.360000 
1 1 1   32   11   14 o  130.700   0.6476  130.900   0.9176  130.600   0.9142 0.3147000 1.295000 
1 1 1   32   11   15 o   71.820   0.5042   72.370   0.7211   71.270   0.7050 1.095000 1.008000 
1 1 1   32   11   16 o   64.190   0.5122   64.060   0.7149   64.320   0.7337 -0.2591000 1.024000 
1 1 1   32   11   17 o   46.180   0.5873   46.010   0.8450   46.340   0.8159 -0.3346000 1.175000 
1 1 1   32   11   18 o   52.160   0.5601   52.810   0.7820   51.500   0.8020 1.310000 1.120000 
1 1 1   32   11   19 o   95.100   0.5337   94.980   0.7539   95.220   0.7556 -0.2329000 1.067000 
1 1 1   32   11   20 o   43.920   0.6162   43.770   0.8566   44.070   0.8861 -0.2965000 1.232000 
1 1 1   32   11   21 o   74.910   0.5085   75.380   0.7230   74.440   0.7153 0.9430000 1.017000 
1 1 1   32   11   22 o   26.150   0.9454   26.670   1.2920   25.630   1.3800 1.038000 1.891000 
1 1 1   32   11   23 o   72.330   0.4859   72.070   0.7169   72.600   0.6560 -0.5344000 0.9718000 
1 1 1   32   11   24 o   47.860   0.5551   48.100   0.8155   47.620   0.7533 0.4782000 1.110000 
1 1 1   32   11   25 o   33.370   0.7527   30.860   1.1180   35.870   1.0080 -5.014000 1.505000 
1 1 1   32   11   26 o   43.850   0.6486   44.390   0.8936   43.310   0.9403 1.081000 1.297000 
1 1 1   32   11   27 o   81.940   0.5271   81.740   0.7291   82.140   0.7614 -0.3941000 1.054000 
1 1 1   32   11   28 o   43.060   0.6575   42.630   0.9128   43.490   0.9465 -0.8595000 1.315000 
1 1 1   32   11   29 o   9.8630   2.0770   12.580   2.8730   7.1520   2.9990 5.424000 4.153000 
1 1 1   32   11   30 o   70.760   0.5334   70.590   0.7451   70.920   0.7634 -0.3290000 1.067000 
1 1 1   32   11   31 o   44.560   0.6553   43.890   0.9237   45.230   0.9297 -1.338000 1.311000 
1 1 1   32   11   32 o   75.490   0.5354   76.020   0.7511   74.970   0.7632 1.050000 1.071000 
1 1 1   32   11   33 o   31.220   0.8673   30.380   1.2270   32.060   1.2260 -1.682000 1.735000 
1 1 1   32   11   34 o   22.230   1.3870   20.550   2.2790   23.900   1.5800 -3.350000 2.773000 
1 1 1   32   11   35 o   65.600   0.6119   65.550   0.9321   65.660   0.7929 -0.1096000 1.224000 
1 1 1   32   11   36 o   42.480   0.7986   42.390   1.2320   42.570   1.0160 -0.1728000 1.597000 
1 1 1   32   11   37 o   28.160   1.1220   28.910   1.7340   27.400   1.4240 1.514000 2.244000 
1 1 1   32   11   38 o   14.890   1.9870   14.710   2.9000   15.070   2.7170 -0.3614000 3.974000 
1 1 1   32   11   39 o   15.630   2.4580   18.770   3.2920   12.480   3.6500 6.285000 4.915000 
1 1 1   32   11   40 o   30.210   0.9340   30.010   1.3900   30.400   1.2480 -0.3858000 1.868000 
1 1 1   32   11   41 f   7.2200   2.1490   8.3110   3.2960   6.1290   2.7590 2.182000 4.298000 
1 1 1   32   11   42 o   25.380   1.0710   24.190   1.6400   26.570   1.3770 -2.375000 2.142000 
1 1 1   32   11   43 o   11.440   2.2290   13.380   2.9450   9.5010   3.3470 3.878000 4.459000 
1 1 1   32   11   44 o   38.650   0.7279   39.410   1.0600   37.880   0.9984 1.529000 1.456000 
1 1 1   32   11   45 o   5.8210   1.8550   4.8470   2.3560   6.7940   2.8670 -1.948000 3.711000 
1 1 1   32   11   46 o   5.8650   1.8790   4.2620   2.1160   7.4690   3.1060 -3.207000 3.758000 
1 1 1   32   11   47 o   6.3400   1.9780   6.9810   2.9810   5.7000   2.6020 1.281000 3.957000 
1 1 1   32   11   48 o   26.570   1.0190   25.320   1.5900   27.820   1.2760 -2.496000 2.039000 
1 1 1   32   11   49 o   7.0040   3.1220   7.0040   3.1220  ?   ?       ?      ? 
1 1 1   32   11   50 o   6.9220   2.0210   5.9070   2.7020   7.9370   3.0060 -2.030000 4.042000 
1 1 1   32   11   51 o   19.510   1.4080   18.620   2.3150   20.400   1.6050 -1.783000 2.817000 
1 1 1   32   11   52 o   9.1700   2.2510   10.180   3.3500   8.1590   3.0070 2.023000 4.502000 
1 1 1   32   11   53 o   7.5410   2.1880   7.6530   3.1930   7.4280   2.9910 0.2248000 4.375000 
1 1 1   32   12    0 o   77.810   0.7575   77.810   0.7575   77.810   0.7575 0.000000 0.000000 
1 1 1   32   12    1 o   41.670   0.6740   40.850   0.9801   42.490   0.9253 -1.639000 1.348000 
1 1 1   32   12    2 o  120.600   0.6202  121.000   0.8796  120.200   0.8746 0.8556000 1.240000 
1 1 1   32   12    3 o   54.510   0.5822   54.670   0.8076   54.340   0.8389 0.3272000 1.164000 
1 1 1   32   12    4 o   71.860   0.5348   72.320   0.7545   71.410   0.7581 0.9143000 1.070000 
1 1 1   32   12    5 o   37.350   0.7275   38.300   0.9962   36.390   1.0600 1.909000 1.455000 
1 1 1   32   12    6 o   15.090   1.7480   15.390   2.4830   14.780   2.4600 0.6077000 3.495000 
1 1 1   32   12    7 o   73.690   0.5569   73.810   0.7477   73.570   0.8256 0.2422000 1.114000 
1 1 1   32   12    8 o   83.540   0.5296   83.990   0.7508   83.090   0.7471 0.8949000 1.059000 
1 1 1   32   12    9 o   77.560   0.6091   76.100   0.8607   79.020   0.8621 -2.929000 1.218000 
1 1 1   32   12   10 o   49.020   0.6043   49.100   0.8680   48.930   0.8412 0.1700000 1.209000 
1 1 1   32   12   11 o   28.030   1.0600   28.270   1.4630   27.790   1.5350 0.4811000 2.121000 
1 1 1   32   12   12 o   26.680   0.9518   27.170   1.3380   26.180   1.3540 0.9943000 1.904000 
1 1 1   32   12   13 o   47.010   0.6025   46.580   0.8680   47.440   0.8358 -0.8630000 1.205000 
1 1 1   32   12   14 o  121.300   0.6151  121.600   0.8720  121.000   0.8677 0.5583000 1.230000 
1 1 1   32   12   15 o   31.650   0.7805   33.710   1.0760   29.590   1.1310 4.111000 1.561000 
1 1 1   32   12   16 o   81.100   0.5110   80.490   0.7276   81.710   0.7176 -1.219000 1.022000 
1 1 1   32   12   17 o   61.470   0.5187   61.270   0.7333   61.680   0.7337 -0.4150000 1.037000 
1 1 1   32   12   18 o   34.930   0.7090   35.430   0.9714   34.440   1.0330 0.9893000 1.418000 
1 1 1   32   12   19 o   54.170   0.5433   54.230   0.7585   54.110   0.7781 0.1163000 1.087000 
1 1 1   32   12   20 f   35.630   0.7651   35.440   1.1750   35.830   0.9801 -0.3891000 1.530000 
1 1 1   32   12   21 o   89.300   0.4976   89.790   0.7369   88.810   0.6688 0.9812000 0.9952000 
1 1 1   32   12   22 f   33.660   0.7667   34.200   1.0500   33.120   1.1170 1.081000 1.533000 
1 1 1   32   12   23 o   40.800   0.6523   39.780   0.9056   41.830   0.9391 -2.057000 1.305000 
1 1 1   32   12   24 o   77.330   0.5215   76.730   0.7292   77.930   0.7457 -1.196000 1.043000 
1 1 1   32   12   25 o   53.760   0.5595   54.420   0.7580   53.110   0.8231 1.318000 1.119000 
1 1 1   32   12   26 o   12.740   1.9800   10.170   3.0880   15.320   2.4790 -5.152000 3.960000 
1 1 1   32   12   27 o   61.460   0.5355   62.460   0.7347   60.450   0.7794 2.017000 1.071000 
1 1 1   32   12   28 o   48.640   0.5992   49.750   0.8203   47.540   0.8738 2.206000 1.198000 
1 1 1   32   12   29 o   6.1600   1.9520   5.6590   2.6080   6.6610   2.9050 -1.001000 3.904000 
1 1 1   32   12   30 f   74.520   0.5957   74.310   0.9154   74.730   0.7624 -0.4198000 1.191000 
1 1 1   32   12   31 f   27.520   1.0890   28.130   1.6510   26.910   1.4210 1.228000 2.178000 
1 1 1   32   12   32 o   6.6050   2.1070   7.2500   3.2090   5.9590   2.7320 1.291000 4.214000 
1 1 1   32   12   33 o   45.880   0.7431   45.370   1.1250   46.380   0.9718 -1.011000 1.486000 
1 1 1   32   12   34 o   39.270   0.7738   38.810   1.1150   39.740   1.0730 -0.9377000 1.548000 
1 1 1   32   12   35 o   65.880   0.5655   65.250   0.8162   66.500   0.7829 -1.249000 1.131000 
1 1 1   32   12   36 o   35.300   0.8698   33.140   1.3390   37.460   1.1110 -4.324000 1.740000 
1 1 1   32   12   37 o   30.890   0.9728   29.970   1.4730   31.810   1.2710 -1.843000 1.946000 
1 1 1   32   12   38 o   6.5320   2.0610   4.8300   2.3930   8.2350   3.3560 -3.405000 4.122000 
1 1 1   32   12   39 f   22.270   1.6160   18.700   2.7760   25.840   1.6570 -7.144000 3.233000 
1 1 1   32   12   40 o   39.740   0.7417   39.850   1.0840   39.630   1.0130 0.2212000 1.483000 
1 1 1   32   12   41 o   15.700   1.7840   17.260   2.4460   14.140   2.5970 3.112000 3.567000 
1 1 1   32   12   42 o   20.470   1.4700   23.980   1.9130   16.960   2.2330 7.020000 2.940000 
1 1 1   32   12   43 o   12.590   2.2120   12.750   3.3140   12.430   2.9300 0.3169000 4.423000 
1 1 1   32   12   44 o   24.460   1.0820   23.920   1.6490   25.010   1.4010 -1.099000 2.164000 
1 1 1   32   12   45 o   9.0570   2.1070   12.240   3.2700   5.8710   2.6590 6.372000 4.214000 
1 1 1   32   12   46 o   6.0960   1.9160   7.0950   2.9640   5.0970   2.4290 1.997000 3.832000 
1 1 1   32   12   47 o   6.9260   1.9850   5.2370   2.4960   8.6160   3.0880 -3.379000 3.971000 
1 1 1   32   12   48 o   9.3310   2.4020   9.4780   3.3850   9.1830   3.4090 0.2944000 4.804000 
1 1 1   32   12   49 o   31.520   1.2430   25.980   2.1630   37.060   1.2260 -11.08000 2.486000 
1 1 1   32   12   50 o   20.050   1.5100   17.750   2.6200   22.340   1.5040 -4.590000 3.021000 
1 1 1   32   12   51 o   6.9570   2.0570   9.2150   3.4320   4.7000   2.2670 4.515000 4.113000 
1 1 1   32   12   52 o   8.3880   2.1590   7.6750   3.0140   9.1010   3.0910 -1.426000 4.317000 
1 1 1   32   13    0 o  119.200   0.8740  119.200   0.8740  119.200   0.8740 0.000000 0.000000 
1 1 1   32   13    1 o   37.790   0.7463   37.810   1.0250   37.780   1.0850 0.2600000E-01 1.493000 
1 1 1   32   13    2 o  139.000   0.6851  138.900   0.9705  139.100   0.9674 -0.1572000 1.370000 
1 1 1   32   13    3 o  112.600   0.5937  112.300   0.8362  112.900   0.8430 -0.6461000 1.187000 
1 1 1   32   13    4 o   97.390   0.5583   98.020   0.7860   96.770   0.7930 1.250000 1.117000 
1 1 1   32   13    5 o   35.660   0.7716   36.570   1.0540   34.750   1.1270 1.828000 1.543000 
1 1 1   32   13    6 o   40.290   0.7013   40.450   0.9936   40.130   0.9900 0.3163000 1.403000 
1 1 1   32   13    7 o   41.270   0.7774   40.990   1.1400   41.540   1.0580 -0.5440000 1.555000 
1 1 1   32   13    8 o   21.720   1.2820   22.640   1.8480   20.800   1.7790 1.837000 2.565000 
1 1 1   32   13    9 o   33.590   0.8274   32.940   1.2480   34.240   1.0860 -1.293000 1.655000 
1 1 1   32   13   10 o   40.260   0.6727   40.020   0.9699   40.510   0.9325 -0.4954000 1.345000 
1 1 1   32   13   11 o   19.400   1.3220   18.720   1.8920   20.080   1.8470 -1.359000 2.644000 
1 1 1   32   13   12 o   15.430   1.6500   14.460   2.5100   16.390   2.1410 -1.931000 3.299000 
1 1 1   32   13   13 o   33.940   0.7593   33.700   1.0980   34.180   1.0490 -0.4776000 1.519000 
1 1 1   32   13   14 f  105.400   0.5341  106.000   0.7991  104.700   0.7088 1.252000 1.068000 
1 1 1   32   13   15 o   52.410   0.5211   53.330   0.7647   51.490   0.7080 1.841000 1.042000 
1 1 1   32   13   16 o   68.240   0.4870   68.040   0.7197   68.450   0.6562 -0.4101000 0.9739000 
1 1 1   32   13   17 o   68.100   0.5166   67.700   0.7230   68.500   0.7381 -0.8031000 1.033000 
1 1 1   32   13   18 o   12.210   1.9860   14.280   2.3960   10.150   3.1670 4.135000 3.972000 
1 1 1   32   13   19 o   11.980   1.9610   9.2010   3.1160   14.770   2.3820 -5.566000 3.922000 
1 1 1   32   13   20 o   46.830   0.5879   46.160   0.8126   47.510   0.8498 -1.348000 1.176000 
1 1 1   32   13   21 o   24.660   0.9905   24.750   1.3480   24.570   1.4510 0.1845000 1.981000 
1 1 1   32   13   22 o   17.730   1.3890   17.180   1.9700   18.280   1.9590 -1.109000 2.778000 
1 1 1   32   13   23 o   40.900   0.6796   41.100   0.9181   40.700   1.0020 0.4000000 1.359000 
1 1 1   32   13   24 o   52.680   0.5706   52.160   0.7905   53.190   0.8231 -1.030000 1.141000 
1 1 1   32   13   25 o   68.400   0.5771   67.200   0.8819   69.610   0.7445 -2.412000 1.154000 
1 1 1   32   13   26 o   36.380   0.8486   37.350   1.2840   35.400   1.1090 1.953000 1.697000 
1 1 1   32   13   27 o   41.940   0.7740   41.270   1.2020   42.610   0.9756 -1.342000 1.548000 
1 1 1   32   13   28 o   68.820   0.5938   68.930   0.9104   68.720   0.7626 0.2152000 1.188000 
1 1 1   32   13   29 o   61.630   0.6322   61.450   0.9730   61.810   0.8074 -0.3596000 1.264000 
1 1 1   32   13   30 o   42.510   0.7240   41.630   1.0600   43.390   0.9863 -1.760000 1.448000 
1 1 1   32   13   31 o   53.440   0.6311   53.590   0.9052   53.280   0.8797 0.3094000 1.262000 
1 1 1   32   13   32 o   39.690   0.7677   38.710   1.1200   40.680   1.0500 -1.968000 1.535000 
1 1 1   32   13   33 o   22.580   1.3010   21.530   1.9660   23.640   1.7050 -2.114000 2.602000 
1 1 1   32   13   34 o   35.400   0.8476   34.040   1.2750   36.750   1.1180 -2.707000 1.695000 
1 1 1   32   13   35 o   23.230   1.2590   21.360   1.9730   25.100   1.5640 -3.733000 2.517000 
1 1 1   32   13   36 o   18.990   1.5300   19.900   2.1810   18.080   2.1460 1.821000 3.060000 
1 1 1   32   13   37 o   20.760   1.4250   22.290   1.9530   19.230   2.0740 3.066000 2.849000 
1 1 1   32   13   38 o   47.630   0.9081   47.710   1.4780   47.560   1.0560 0.1483000 1.816000 
1 1 1   32   13   39 o   40.950   0.7481   40.340   1.1070   41.570   1.0060 -1.231000 1.496000 
1 1 1   32   13   40 o   40.880   0.7234   41.210   1.0620   40.560   0.9823 0.6490000 1.447000 
1 1 1   32   13   41 o   21.320   1.3030   21.090   1.8930   21.560   1.7900 -0.4723000 2.605000 
1 1 1   32   13   42 o   29.220   1.1160   29.650   1.5930   28.790   1.5630 0.8560000 2.232000 
1 1 1   32   13   43 o   35.100   0.7842   34.970   1.1380   35.220   1.0800 -0.2506000 1.568000 
1 1 1   32   13   44 o   22.320   1.1640   22.650   1.6820   21.990   1.6100 0.6626000 2.328000 
1 1 1   32   13   45 o   18.530   2.0040   9.8380   3.4490   27.230   2.0410 -17.39000 4.008000 
1 1 1   32   13   46 o   16.120   1.6320   14.870   2.5100   17.380   2.0850 -2.513000 3.263000 
1 1 1   32   13   47 o   16.160   1.5850   17.120   2.1900   15.190   2.2910 1.926000 3.170000 
1 1 1   32   13   48 o   16.040   1.7890   16.570   2.6710   15.510   2.3800 1.060000 3.578000 
1 1 1   32   13   49 o   17.110   1.8480   16.500   2.7580   17.730   2.4610 -1.230000 3.696000 
1 1 1   32   13   50 o   13.570   2.1030   14.180   3.1930   12.960   2.7390 1.222000 4.207000 
1 1 1   32   13   51 o   6.8090   2.0190   7.1110   2.9100   6.5070   2.7990 0.6033000 4.037000 
1 1 1   32   13   52 o   17.270   1.4620   19.040   1.8710   15.500   2.2470 3.536000 2.924000 
1 1 1   32   14    0 o  117.600   0.8602  117.600   0.8602  117.600   0.8602 0.000000 0.000000 
1 1 1   32   14    1 o   69.690   0.5432   68.480   0.7615   70.900   0.7748 -2.423000 1.086000 
1 1 1   32   14    2 o  100.500   0.5666  100.900   0.8025  100.100   0.8001 0.8693000 1.133000 
1 1 1   32   14    3 o   71.790   0.5829   72.830   0.8863   70.760   0.7574 2.070000 1.166000 
1 1 1   32   14    4 o   78.060   0.5683   78.390   0.7412   77.720   0.8617 0.6684000 1.137000 
1 1 1   32   14    5 o   62.860   0.5908   63.920   0.8750   61.800   0.7941 2.111000 1.182000 
1 1 1   32   14    6 o   16.790   1.7990   17.190   2.4200   16.390   2.6620 0.8046000 3.598000 
1 1 1   32   14    7 o   19.940   1.8000   21.160   2.3680   18.720   2.7130 2.445000 3.601000 
1 1 1   32   14    8 o   56.800   0.5900   56.600   0.8947   56.990   0.7693 -0.3989000 1.180000 
1 1 1   32   14    9 o   6.1500   1.8950   5.0450   2.4250   7.2540   2.9110 -2.209000 3.789000 
1 1 1   32   14   10 o   75.810   0.5296   75.830   0.7386   75.780   0.7592 0.4201000E-01 1.059000 
1 1 1   32   14   11 o   72.240   0.5285   72.070   0.7380   72.400   0.7566 -0.3324000 1.057000 
1 1 1   32   14   12 o   17.230   1.5060   17.660   2.0170   16.800   2.2370 0.8664000 3.012000 
1 1 1   32   14   13 o   38.930   0.6832   38.150   0.9674   39.710   0.9650 -1.563000 1.366000 
1 1 1   32   14   14 o   75.530   0.5223   75.740   0.7274   75.310   0.7496 0.4302000 1.045000 
1 1 1   32   14   15 o   14.950   1.7030   14.780   2.3690   15.130   2.4470 -0.3501000 3.405000 
1 1 1   32   14   16 o   83.340   0.5204   83.020   0.7219   83.650   0.7497 -0.6304000 1.041000 
1 1 1   32   14   17 o   89.920   0.5318   89.590   0.7371   90.250   0.7669 -0.6510000 1.064000 
1 1 1   32   14   18 o   21.440   1.4480   18.090   2.3400   24.790   1.7050 -6.706000 2.895000 
1 1 1   32   14   19 o   28.270   0.9904   29.360   1.4080   27.190   1.3940 2.169000 1.981000 
1 1 1   32   14   20 o   20.800   1.3070   21.980   1.8370   19.620   1.8600 2.356000 2.614000 
1 1 1   32   14   21 o   22.140   1.3990   22.870   2.1970   21.410   1.7310 1.459000 2.797000 
1 1 1   32   14   22 o   31.870   0.8964   33.320   1.3230   30.430   1.2100 2.889000 1.793000 
1 1 1   32   14   23 o   9.3060   2.2630   8.0660   3.2060   10.550   3.1940 -2.481000 4.525000 
1 1 1   32   14   24 o   37.810   0.7691   39.790   1.0450   35.830   1.1290 3.952000 1.538000 
1 1 1   32   14   25 o   70.030   0.5465   68.490   0.7836   71.560   0.7619 -3.065000 1.093000 
1 1 1   32   14   26 o   64.660   0.5576   64.830   0.8122   64.490   0.7641 0.3407000 1.115000 
1 1 1   32   14   27 o   42.380   0.7195   42.380   1.0550   42.380   0.9789 -0.2071000E-02 1.439000 
1 1 1   32   14   28 o   55.140   0.5963   54.480   0.8706   55.790   0.8150 -1.302000 1.193000 
1 1 1   32   14   29 o   73.490   0.5565   73.200   0.7987   73.780   0.7752 -0.5741000 1.113000 
1 1 1   32   14   30 o   41.490   0.8113   39.460   1.3030   43.510   0.9667 -4.048000 1.623000 
1 1 1   32   14   31 o   8.3040   2.1580   11.070   3.4420   5.5380   2.6060 5.532000 4.317000 
1 1 1   32   14   32 o   29.800   0.9620   29.940   1.4090   29.660   1.3100 0.2779000 1.924000 
1 1 1   32   14   33 o   7.1370   2.1320   8.7250   3.3680   5.5480   2.6140 3.178000 4.263000 
1 1 1   32   14   34 o   13.470   2.1910   13.480   3.2330   13.470   2.9590 0.8579000E-02 4.383000 
1 1 1   32   14   35 o   49.710   0.6584   50.770   0.9510   48.660   0.9109 2.109000 1.317000 
1 1 1   32   14   36 o   32.270   0.9097   31.530   1.3600   33.010   1.2080 -1.479000 1.819000 
1 1 1   32   14   37 o   15.700   2.0390   13.140   3.2660   18.260   2.4430 -5.111000 4.079000 
1 1 1   32   14   38 o   55.150   0.6712   54.920   0.9377   55.380   0.9607 -0.4631000 1.342000 
1 1 1   32   14   39 o   39.990   0.7628   40.650   1.1120   39.340   1.0440 1.306000 1.526000 
1 1 1   32   14   40 o   27.430   1.0190   28.090   1.4680   26.770   1.4120 1.317000 2.037000 
1 1 1   32   14   41 f   19.040   1.4280   19.090   2.0210   19.000   2.0190 0.9759000E-01 2.857000 
1 1 1   32   14   42 o   24.500   1.2440   26.450   1.5500   22.550   1.9450 3.900000 2.487000 
1 1 1   32   14   43 f   43.060   0.6598   42.620   0.9655   43.490   0.8995 -0.8755000 1.320000 
1 1 1   32   14   44 o   10.810   2.1220   12.920   2.9050   8.7050   3.0930 4.211000 4.244000 
1 1 1   32   14   45 o   11.240   2.2400   10.820   3.0530   11.670   3.2780 -0.8495000 4.479000 
1 1 1   32   14   46 o   7.6970   2.2120   7.6990   3.2030   7.6940   3.0530 0.5214000E-02 4.425000 
1 1 1   32   14   47 o   20.560   1.4450   18.390   2.3300   22.730   1.7110 -4.339000 2.891000 
1 1 1   32   14   48 o   19.070   1.7650   22.060   2.6620   16.080   2.3180 5.981000 3.530000 
1 1 1   32   14   49 o   8.0880   1.9370   11.260   3.0570   4.9180   2.3810 6.340000 3.875000 
1 1 1   32   14   50 o   8.4260   2.1240   10.370   3.1830   6.4780   2.8120 3.895000 4.247000 
1 1 1   32   14   51 o   9.6440   2.1360   8.5850   3.0590   10.700   2.9810 -2.118000 4.271000 
1 1 1   32   14   52 o   13.020   1.9390   14.230   2.6010   11.810   2.8760 2.429000 3.878000 
1 1 1   32   15    0 o  112.600   1.2350  112.600   1.2350  112.600   1.2350 0.000000 0.000000 
1 1 1   32   15    1 o   55.600   0.8354   53.270   1.2590   57.940   1.0980 -4.664000 1.671000 
1 1 1   32   15    2 o   29.870   1.1420   31.380   1.7880   28.350   1.4220 3.033000 2.284000 
1 1 1   32   15    3 o   80.290   0.5506   80.260   0.7714   80.310   0.7858 -0.5504000E-01 1.101000 
1 1 1   32   15    4 o   66.110   0.7859   67.640   1.1000   64.580   1.1230 3.058000 1.572000 
1 1 1   32   15    5 o   10.800   2.2860   10.110   3.2430   11.490   3.2240 -1.389000 4.573000 
1 1 1   32   15    6 o   49.550   0.7290   52.280   1.0150   46.810   1.0460 5.474000 1.458000 
1 1 1   32   15    7 f   33.710   0.8797   32.680   1.3630   34.740   1.1130 -2.057000 1.759000 
1 1 1   32   15    8 o   40.150   0.7103   39.220   1.0110   41.080   0.9974 -1.858000 1.421000 
1 1 1   32   15    9 o   18.680   1.4400   18.120   2.1070   19.240   1.9630 -1.116000 2.879000 
1 1 1   32   15   10 o   64.720   0.5359   64.880   0.7625   64.560   0.7533 0.3235000 1.072000 
1 1 1   32   15   11 o   86.860   0.5378   87.230   0.7691   86.500   0.7519 0.7353000 1.076000 
1 1 1   32   15   12 o   9.5320   2.2820   10.550   3.2610   8.5180   3.1920 2.029000 4.564000 
1 1 1   32   15   13 f   15.290   1.7650   13.030   2.8450   17.550   2.0890 -4.517000 3.529000 
1 1 1   32   15   14 o   50.750   0.5846   49.960   0.8266   51.550   0.8269 -1.593000 1.169000 
1 1 1   32   15   15 o   71.930   0.5340   71.520   0.7736   72.330   0.7364 -0.8082000 1.068000 
1 1 1   32   15   16 o   11.860   2.1770   11.930   3.1580   11.790   2.9990 0.1310000 4.355000 
1 1 1   32   15   17 o  124.300   0.6302  124.400   0.8934  124.200   0.8889 0.2295000 1.260000 
1 1 1   32   15   18 o   34.590   0.8032   33.930   1.1820   35.250   1.0880 -1.323000 1.606000 
1 1 1   32   15   19 o   54.200   0.5602   53.490   0.7887   54.920   0.7959 -1.436000 1.120000 
1 1 1   32   15   20 o   32.680   0.8257   32.470   1.1790   32.880   1.1570 -0.4106000 1.651000 
1 1 1   32   15   21 o   46.810   0.6355   47.670   0.9205   45.950   0.8764 1.721000 1.271000 
1 1 1   32   15   22 o   86.400   0.5812   85.970   0.7614   86.830   0.8783 -0.8631000 1.162000 
1 1 1   32   15   23 o   22.650   1.4490   20.560   2.3860   24.740   1.6460 -4.182000 2.898000 
1 1 1   32   15   24 o   30.520   0.9172   29.730   1.3760   31.320   1.2130 -1.585000 1.834000 
1 1 1   32   15   25 o   61.260   0.5674   61.630   0.8195   60.900   0.7850 0.7251000 1.135000 
1 1 1   32   15   26 o   8.7270   2.2780   9.8410   3.3330   7.6130   3.1060 2.228000 4.556000 
1 1 1   32   15   27 o   52.370   0.6306   51.810   0.9211   52.930   0.8614 -1.123000 1.261000 
1 1 1   32   15   28 o   12.500   2.1450   14.680   2.8850   10.320   3.1750 4.361000 4.290000 
1 1 1   32   15   29 o   59.410   0.5890   58.790   0.8621   60.030   0.8028 -1.239000 1.178000 
1 1 1   32   15   30 o   42.160   0.7319   41.050   1.1160   43.260   0.9473 -2.208000 1.464000 
1 1 1   32   15   31 o   51.980   0.6513   51.380   0.9783   52.590   0.8600 -1.211000 1.303000 
1 1 1   32   15   32 o   39.720   0.7953   39.150   1.2030   40.290   1.0410 -1.141000 1.591000 
1 1 1   32   15   33 o   25.480   1.1820   27.010   1.7070   23.940   1.6350 3.069000 2.363000 
1 1 1   32   15   34 o   30.710   0.9648   30.140   1.4350   31.280   1.2900 -1.139000 1.930000 
1 1 1   32   15   35 o   28.570   1.0110   28.190   1.4830   28.940   1.3730 -0.7418000 2.021000 
1 1 1   32   15   36 o   25.250   1.1990   24.630   1.8140   25.860   1.5700 -1.228000 2.399000 
1 1 1   32   15   37 o   26.970   1.2570   26.870   1.9110   27.070   1.6340 -0.2017000 2.514000 
1 1 1   32   15   38 o   7.7460   2.2390   8.5610   3.3350   6.9300   2.9870 1.630000 4.477000 
1 1 1   32   15   39 o   43.720   0.7040   43.900   1.0450   43.540   0.9432 0.3589000 1.408000 
1 1 1   32   15   40 o   22.760   1.1830   23.950   1.6590   21.560   1.6860 2.391000 2.366000 
1 1 1   32   15   41 o   20.260   1.4300   24.890   1.6570   15.640   2.3300 9.242000 2.859000 
1 1 1   32   15   42 o   10.710   2.2750   10.830   3.2490   10.590   3.1850 0.2424000 4.550000 
1 1 1   32   15   43 o   38.810   0.7272   37.810   1.1020   39.800   0.9490 -1.995000 1.454000 
1 1 1   32   15   44 o   19.880   1.3600   19.930   2.0980   19.840   1.7300 0.8804000E-01 2.720000 
1 1 1   32   15   45 o   7.1030   2.1240   6.7840   2.9790   7.4220   3.0280 -0.6378000 4.248000 
1 1 1   32   15   46 o   11.420   2.2780   12.790   3.2930   10.050   3.1480 2.739000 4.556000 
1 1 1   32   15   47 o   6.6920   1.9920   5.2190   2.5450   8.1650   3.0650 -2.946000 3.984000 
1 1 1   32   15   48 o   23.460   1.3320   25.120   1.8690   21.800   1.8980 3.319000 2.664000 
1 1 1   32   15   49 o   10.530   2.2110   11.860   3.0940   9.2030   3.1580 2.658000 4.421000 
1 1 1   32   15   50 o   7.0950   2.0650   6.4610   2.8260   7.7290   3.0120 -1.268000 4.130000 
1 1 1   32   15   51 o   14.400   1.7060   15.090   2.2850   13.700   2.5350 1.394000 3.413000 
1 1 1   32   16    0 o   31.530   1.2640   31.530   1.2640   31.530   1.2640 0.000000 0.000000 
1 1 1   32   16    1 o   32.430   0.8957   32.830   1.2030   32.040   1.3270 0.7942000 1.791000 
1 1 1   32   16    2 o   48.900   0.6507   47.990   0.9347   49.800   0.9056 -1.818000 1.301000 
1 1 1   32   16    3 o   92.270   0.6010   92.920   0.7983   91.620   0.8985 1.298000 1.202000 
1 1 1   32   16    4 o   74.010   0.5527   73.510   0.7806   74.500   0.7827 -0.9897000 1.105000 
1 1 1   32   16    5 o   88.140   0.5524   87.740   0.7856   88.540   0.7768 -0.7966000 1.105000 
1 1 1   32   16    6 o   37.670   0.7876   37.400   1.1030   37.940   1.1240 -0.5375000 1.575000 
1 1 1   32   16    7 o   24.040   1.1680   25.090   1.5750   23.000   1.7260 2.090000 2.337000 
1 1 1   32   16    8 o   85.800   0.5411   85.960   0.7611   85.650   0.7693 0.3038000 1.082000 
1 1 1   32   16    9 o   38.780   0.7657   39.440   1.0660   38.120   1.0990 1.322000 1.531000 
1 1 1   32   16   10 o   49.800   0.6279   49.370   0.8838   50.230   0.8920 -0.8601000 1.256000 
1 1 1   32   16   11 o   8.9570   2.2910   8.8700   3.2300   9.0440   3.2490 -0.1740000 4.582000 
1 1 1   32   16   12 o   30.590   0.8659   30.510   1.2740   30.660   1.1730 -0.1535000 1.732000 
1 1 1   32   16   13 o   51.330   0.5953   50.840   0.8804   51.820   0.8014 -0.9852000 1.191000 
1 1 1   32   16   14 o   49.850   0.6112   49.870   0.8884   49.820   0.8396 0.5486000E-01 1.222000 
1 1 1   32   16   15 o   59.800   0.5578   59.500   0.8030   60.100   0.7744 -0.5913000 1.116000 
1 1 1   32   16   16 o   47.780   0.6177   47.740   0.9044   47.830   0.8414 -0.9269000E-01 1.235000 
1 1 1   32   16   17 o  114.100   0.6002  114.300   0.8561  114.000   0.8413 0.3188000 1.200000 
1 1 1   32   16   18 o   39.210   0.7035   38.200   1.0230   40.230   0.9665 -2.032000 1.407000 
1 1 1   32   16   19 o   25.990   1.0180   26.680   1.4070   25.300   1.4730 1.386000 2.037000 
1 1 1   32   16   20 o   42.070   0.6881   39.580   1.0290   44.560   0.9135 -4.987000 1.376000 
1 1 1   32   16   21 o   33.590   0.8908   35.110   1.1280   32.070   1.3790 3.039000 1.782000 
1 1 1   32   16   22 o   79.550   0.5389   79.800   0.7717   79.300   0.7523 0.5011000 1.078000 
1 1 1   32   16   23 o   16.560   1.7160   16.460   2.5570   16.660   2.2880 -0.1962000 3.432000 
1 1 1   32   16   24 o   35.780   0.8121   36.050   1.1570   35.510   1.1400 0.5457000 1.624000 
1 1 1   32   16   25 o   61.980   0.5620   61.910   0.8311   62.060   0.7566 -0.1422000 1.124000 
1 1 1   32   16   26 o   22.500   1.2830   22.510   1.8950   22.500   1.7290 0.1088000E-01 2.565000 
1 1 1   32   16   27 o   66.760   0.5646   66.510   0.8121   67.010   0.7847 -0.5023000 1.129000 
1 1 1   32   16   28 o   41.200   0.8214   40.470   1.3000   41.920   1.0040 -1.449000 1.643000 
1 1 1   32   16   29 o   34.310   0.9455   33.650   1.2870   34.980   1.3850 -1.334000 1.891000 
1 1 1   32   16   30 o   23.580   1.2390   23.030   1.8570   24.130   1.6420 -1.100000 2.479000 
1 1 1   32   16   31 o   40.680   0.7615   40.330   1.1140   41.030   1.0380 -0.6993000 1.523000 
1 1 1   32   16   32 o   16.010   1.8980   14.380   3.0600   17.630   2.2480 -3.249000 3.797000 
1 1 1   32   16   33 o   16.640   1.8450   19.110   2.3440   14.170   2.8510 4.942000 3.690000 
1 1 1   32   16   34 o   18.230   1.7010   16.890   2.7230   19.570   2.0380 -2.680000 3.402000 
1 1 1   32   16   35 o   29.400   1.0200   28.180   1.5650   30.630   1.3100 -2.458000 2.041000 
1 1 1   32   16   36 o   6.8960   2.1740   7.0690   3.1000   6.7240   3.0500 0.3450000 4.349000 
1 1 1   32   16   37 o   28.860   1.0770   28.870   1.5190   28.840   1.5270 0.3502000E-01 2.154000 
1 1 1   32   16   38 o   15.630   1.9340   14.900   2.9720   16.350   2.4770 -1.450000 3.869000 
1 1 1   32   16   39 o   41.210   0.7284   41.150   1.0650   41.280   0.9943 -0.1289000 1.457000 
1 1 1   32   16   40 o   9.8550   2.2750   8.8700   3.3240   10.840   3.1050 -1.969000 4.549000 
1 1 1   32   16   41 o   15.350   1.7980   14.410   2.7980   16.290   2.2600 -1.883000 3.596000 
1 1 1   32   16   42 o   12.920   2.0770   9.6580   3.5030   16.180   2.2330 -6.519000 4.155000 
1 1 1   32   16   43 o   28.360   1.1250   29.250   1.8100   27.470   1.3360 1.773000 2.250000 
1 1 1   32   16   44 o   5.2340   1.7550   4.7830   2.3640   5.6860   2.5930 -0.9024000 3.509000 
1 1 1   32   16   45 o   16.770   1.8150   13.650   3.1650   19.890   1.7780 -6.234000 3.630000 
1 1 1   32   16   46 o   7.3460   2.0190   9.3640   3.1760   5.3280   2.4940 4.036000 4.038000 
1 1 1   32   16   47 o   11.990   2.1490   9.6140   3.2470   14.370   2.8150 -4.755000 4.298000 
1 1 1   32   16   48 o   9.8350   2.0000   13.300   2.8820   6.3710   2.7730 6.929000 3.999000 
1 1 1   32   16   49 o   8.1780   2.1850   9.1500   3.2020   7.2060   2.9730 1.944000 4.369000 
1 1 1   32   16   50 f   13.710   1.8490   13.230   2.7020   14.190   2.5260 -0.9593000 3.698000 
1 1 1   32   16   51 o   24.380   1.0340   23.350   1.5170   25.410   1.4050 -2.060000 2.067000 
1 1 1   32   17    0 o   42.280   0.9800   42.280   0.9800   42.280   0.9800 0.000000 0.000000 
1 1 1   32   17    1 o   37.970   0.7959   37.590   1.1340   38.360   1.1170 -0.7757000 1.592000 
1 1 1   32   17    2 o  103.000   0.5840  102.600   0.8243  103.500   0.8275 -0.9399000 1.168000 
1 1 1   32   17    3 o   67.870   0.5538   67.750   0.7992   67.980   0.7670 -0.2226000 1.108000 
1 1 1   32   17    4 o   30.850   0.9335   31.680   1.2650   30.020   1.3740 1.661000 1.867000 
1 1 1   32   17    5 o   51.830   0.6169   51.470   0.8911   52.190   0.8533 -0.7187000 1.234000 
1 1 1   32   17    6 o   36.510   0.7825   37.040   1.0730   35.980   1.1390 1.057000 1.565000 
1 1 1   32   17    7 o   19.500   1.4160   20.750   1.8810   18.260   2.1170 2.486000 2.832000 
1 1 1   32   17    8 o   40.700   0.7201   39.640   1.0160   41.760   1.0210 -2.116000 1.440000 
1 1 1   32   17    9 o   82.790   0.5457   82.860   0.7677   82.720   0.7757 0.1372000 1.091000 
1 1 1   32   17   10 o   67.510   0.5513   67.720   0.7858   67.300   0.7735 0.4134000 1.103000 
1 1 1   32   17   11 o   33.520   0.8469   33.750   1.1990   33.290   1.1960 0.4557000 1.694000 
1 1 1   32   17   12 o   24.520   1.1120   25.610   1.5440   23.430   1.6000 2.181000 2.224000 
1 1 1   32   17   13 o   68.880   0.5370   68.430   0.7735   69.340   0.7449 -0.9097000 1.074000 
1 1 1   32   17   14 o   25.680   1.0520   27.180   1.4980   24.180   1.4760 3.006000 2.103000 
1 1 1   32   17   15 o   52.220   0.6023   52.990   0.8773   51.450   0.8256 1.540000 1.205000 
1 1 1   32   17   16 o   35.870   0.7629   35.750   1.1110   35.990   1.0460 -0.2479000 1.526000 
1 1 1   32   17   17 o   61.920   0.5552   62.050   0.8023   61.790   0.7675 0.2551000 1.110000 
1 1 1   32   17   18 f   68.390   0.5734   68.970   0.7480   67.810   0.8693 1.158000 1.147000 
1 1 1   32   17   19 o   50.260   0.6068   50.500   0.8690   50.010   0.8470 0.4929000 1.214000 
1 1 1   32   17   20 o   44.700   0.8572   46.080   1.1030   43.320   1.3120 2.755000 1.714000 
1 1 1   32   17   21 o   24.660   1.1550   25.280   1.6380   24.040   1.6280 1.249000 2.310000 
1 1 1   32   17   22 o   96.540   0.6118   95.820   0.9318   97.270   0.7932 -1.457000 1.224000 
1 1 1   32   17   23 o   45.530   0.7401   46.040   1.0000   45.020   1.0910 1.014000 1.480000 
1 1 1   32   17   24 o   24.990   1.1480   24.480   1.7400   25.500   1.4980 -1.020000 2.297000 
1 1 1   32   17   25 o   48.990   0.6527   49.540   0.9597   48.430   0.8848 1.106000 1.305000 
1 1 1   32   17   26 o   37.910   0.7935   37.190   1.1810   38.630   1.0600 -1.431000 1.587000 
1 1 1   32   17   27 o   54.910   0.6283   55.310   0.8933   54.500   0.8838 0.8035000 1.257000 
1 1 1   32   17   28 o   40.060   0.7675   41.710   1.0730   38.400   1.0980 3.314000 1.535000 
1 1 1   32   17   29 o   37.970   0.8024   38.340   1.1580   37.600   1.1110 0.7429000 1.605000 
1 1 1   32   17   30 o   7.3850   2.2050   6.7100   3.0330   8.0600   3.2010 -1.350000 4.410000 
1 1 1   32   17   31 o   8.4190   2.2870   9.9600   3.4240   6.8780   3.0340 3.082000 4.575000 
1 1 1   32   17   32 f   24.640   1.2010   25.340   1.6770   23.940   1.7210 1.397000 2.403000 
1 1 1   32   17   33 o   34.790   0.8861   35.770   1.2480   33.810   1.2580 1.961000 1.772000 
1 1 1   32   17   34 o   7.0650   2.1070   8.9420   3.3890   5.1880   2.5040 3.754000 4.214000 
1 1 1   32   17   35 o   28.180   1.0460   28.180   1.5310   28.180   1.4250 -0.1341000E-02 2.092000 
1 1 1   32   17   36 o   10.110   2.5630   10.920   3.4970   9.2900   3.7470 1.633000 5.125000 
1 1 1   32   17   37 o   22.290   1.2840   21.750   1.8900   22.830   1.7390 -1.077000 2.568000 
1 1 1   32   17   38 o   30.530   0.9370   30.460   1.3830   30.600   1.2640 -0.1369000 1.874000 
1 1 1   32   17   39 o   32.480   0.9012   31.370   1.3780   33.580   1.1620 -2.213000 1.802000 
1 1 1   32   17   40 o   16.930   1.7950   16.070   2.9020   17.780   2.1130 -1.715000 3.589000 
1 1 1   32   17   41 o   18.870   1.5700   18.540   2.5140   19.200   1.8820 -0.6602000 3.140000 
1 1 1   32   17   42 o   20.980   1.3120   22.170   1.8940   19.780   1.8150 2.392000 2.624000 
1 1 1   32   17   43 o   37.920   0.7928   38.270   1.2120   37.580   1.0220 0.6921000 1.586000 
1 1 1   32   17   44 o   5.3990   1.7840   5.1640   2.4440   5.6350   2.6000 -0.4714000 3.568000 
1 1 1   32   17   45 o   14.620   1.7600   15.640   2.4040   13.600   2.5720 2.046000 3.521000 
1 1 1   32   17   46 o   5.3090   1.7700   6.4790   2.8740   4.1400   2.0660 2.339000 3.540000 
1 1 1   32   17   47 o   7.6000   2.0910   8.8330   3.1120   6.3660   2.7930 2.467000 4.181000 
1 1 1   32   17   48 o   11.220   2.1800   11.210   3.1170   11.240   3.0500 -0.3108000E-01 4.361000 
1 1 1   32   17   49 o   11.360   2.1550   11.610   3.0190   11.110   3.0770 0.5085000 4.311000 
1 1 1   32   17   50 f   10.490   2.0890   8.1910   3.0760   12.790   2.8270 -4.604000 4.178000 
1 1 1   32   17   51 o   15.440   1.6800   15.130   2.4400   15.740   2.3100 -0.6118000 3.360000 
1 1 1   32   18    0 o   83.560   0.7688   83.560   0.7688   83.560   0.7688 0.000000 0.000000 
1 1 1   32   18    1 o   44.390   0.6920   44.210   0.9954   44.570   0.9615 -0.3562000 1.384000 
1 1 1   32   18    2 o   24.110   1.1820   24.560   1.6410   23.670   1.7020 0.8944000 2.364000 
1 1 1   32   18    3 o   29.010   0.9443   30.270   1.3110   27.760   1.3600 2.511000 1.889000 
1 1 1   32   18    4 o   57.260   0.5940   56.590   0.8379   57.930   0.8422 -1.335000 1.188000 
1 1 1   32   18    5 o   20.890   1.3380   21.970   1.7570   19.800   2.0170 2.163000 2.675000 
1 1 1   32   18    6 o   33.310   0.8582   33.830   1.1920   32.790   1.2350 1.044000 1.716000 
1 1 1   32   18    7 o   59.740   0.5712   59.410   0.8200   60.080   0.7955 -0.6695000 1.142000 
1 1 1   32   18    8 o   29.690   0.9150   29.310   1.3250   30.060   1.2620 -0.7480000 1.830000 
1 1 1   32   18    9 o   10.570   2.2480   9.8200   3.2060   11.320   3.1520 -1.499000 4.496000 
1 1 1   32   18   10 o   66.470   0.5565   66.570   0.7883   66.370   0.7858 0.2005000 1.113000 
1 1 1   32   18   11 o   33.020   0.8596   32.780   1.2370   33.250   1.1940 -0.4745000 1.719000 
1 1 1   32   18   12 o   22.910   1.1770   23.190   1.6640   22.630   1.6650 0.5684000 2.355000 
1 1 1   32   18   13 o   18.660   1.7010   16.610   2.7190   20.710   2.0450 -4.097000 3.403000 
1 1 1   32   18   14 o   41.910   0.6995   42.320   1.0330   41.500   0.9438 0.8225000 1.399000 
1 1 1   32   18   15 o   72.030   0.5396   72.630   0.7856   71.430   0.7398 1.203000 1.079000 
1 1 1   32   18   16 o   92.640   0.5479   93.530   0.7863   91.760   0.7632 1.768000 1.096000 
1 1 1   32   18   17 o   49.010   0.6341   49.080   0.9273   48.940   0.8652 0.1441000 1.268000 
1 1 1   32   18   18 o   67.060   0.5492   67.630   0.7794   66.480   0.7741 1.140000 1.098000 
1 1 1   32   18   19 o   65.230   0.6513   65.840   0.7877   64.620   1.0370 1.225000 1.303000 
1 1 1   32   18   20 o   57.480   0.5793   57.250   0.8099   57.710   0.8285 -0.4599000 1.159000 
1 1 1   32   18   21 o   35.790   0.9010   37.310   1.1900   34.270   1.3530 3.039000 1.802000 
1 1 1   32   18   22 o   65.200   0.5639   66.640   0.8025   63.750   0.7925 2.888000 1.128000 
1 1 1   32   18   23 f   46.900   0.6531   46.440   0.9509   47.360   0.8954 -0.9233000 1.306000 
1 1 1   32   18   24 o   29.830   0.9886   29.820   1.4620   29.830   1.3300 -0.4116000E-02 1.977000 
1 1 1   32   18   25 o   53.260   0.6155   53.880   0.8853   52.640   0.8553 1.240000 1.231000 
1 1 1   32   18   26 o   77.030   0.5576   76.990   0.8027   77.080   0.7741 -0.9097000E-01 1.115000 
1 1 1   32   18   27 o   31.060   0.9356   30.290   1.4150   31.830   1.2250 -1.545000 1.871000 
1 1 1   32   18   28 o   39.420   0.7827   39.380   1.1290   39.470   1.0840 -0.9767000E-01 1.565000 
1 1 1   32   18   29 o   17.470   1.7130   16.580   2.6630   18.360   2.1550 -1.781000 3.426000 
1 1 1   32   18   30 f   26.000   1.3660   23.220   2.1350   28.780   1.7050 -5.566000 2.732000 
1 1 1   32   18   31 o   16.540   1.8200   16.670   2.5930   16.410   2.5530 0.2572000 3.639000 
1 1 1   32   18   32 o   31.290   0.9684   31.890   1.3730   30.680   1.3660 1.211000 1.937000 
1 1 1   32   18   33 o   36.720   0.8496   37.490   1.2420   35.950   1.1600 1.545000 1.699000 
1 1 1   32   18   34 o   13.990   2.1750   14.320   3.1370   13.660   3.0140 0.6655000 4.350000 
1 1 1   32   18   35 o   19.900   1.7000   19.600   2.7260   20.210   2.0300 -0.6120000 3.399000 
1 1 1   32   18   36 o   8.9790   2.4160   7.6670   3.2480   10.290   3.5770 -2.624000 4.832000 
1 1 1   32   18   37 o   22.300   1.3200   20.420   2.0530   24.170   1.6590 -3.756000 2.639000 
1 1 1   32   18   38 o   20.920   1.3650   21.450   1.9270   20.390   1.9340 1.063000 2.730000 
1 1 1   32   18   39 o   18.310   1.9480   13.630   3.4510   23.000   1.8090 -9.374000 3.897000 
1 1 1   32   18   40 o   14.890   2.1270   13.210   3.3600   16.580   2.6080 -3.370000 4.254000 
1 1 1   32   18   41 o   26.370   1.1230   26.110   1.7580   26.630   1.3970 -0.5227000 2.246000 
1 1 1   32   18   42 o   28.320   0.9061   28.020   1.2890   28.620   1.2730 -0.6013000 1.812000 
1 1 1   32   18   43 o   30.880   0.8201   30.890   1.1610   30.870   1.1590 0.2805000E-01 1.640000 
1 1 1   32   18   44 o   8.3000   2.2170   8.4810   3.1390   8.1190   3.1310 0.3617000 4.434000 
1 1 1   32   18   45 o   12.770   2.0950   13.940   2.8040   11.590   3.1130 2.345000 4.190000 
1 1 1   32   18   46 o   16.960   1.6550   14.050   2.7660   19.880   1.8160 -5.830000 3.309000 
1 1 1   32   18   47 o   7.2920   2.0860   6.6850   2.8630   7.9000   3.0360 -1.214000 4.173000 
1 1 1   32   18   48 o   8.5740   2.2330   7.8940   3.1470   9.2540   3.1680 -1.360000 4.466000 
1 1 1   32   18   49 o   11.110   2.1520   10.760   3.0480   11.460   3.0380 -0.7033000 4.304000 
1 1 1   32   18   50 o   18.880   1.3480   19.670   1.7760   18.090   2.0290 1.582000 2.696000 
1 1 1   32   19    0 o   54.170   0.8227   54.170   0.8227   54.170   0.8227 0.000000 0.000000 
1 1 1   32   19    1 o   61.320   0.5704   61.350   0.8181   61.290   0.7952 0.6153000E-01 1.141000 
1 1 1   32   19    2 o   17.880   1.5800   17.860   2.2230   17.910   2.2470 -0.4444000E-01 3.161000 
1 1 1   32   19    3 o   17.250   1.5460   16.500   2.3200   18.010   2.0440 -1.513000 3.093000 
1 1 1   32   19    4 o   29.030   0.9771   28.960   1.3510   29.100   1.4120 -0.1407000 1.954000 
1 1 1   32   19    5 o   39.910   0.7260   38.550   1.0720   41.270   0.9795 -2.716000 1.452000 
1 1 1   32   19    6 o   7.2980   2.1330   5.8970   2.7300   8.6980   3.2770 -2.801000 4.265000 
1 1 1   32   19    7 o   34.260   0.8225   34.190   1.1990   34.330   1.1260 -0.1425000 1.645000 
1 1 1   32   19    8 o   44.120   0.6730   43.550   0.9406   44.690   0.9626 -1.137000 1.346000 
1 1 1   32   19    9 o   7.4790   2.1700   7.8150   3.1150   7.1440   3.0230 0.6711000 4.341000 
1 1 1   32   19   10 o   61.530   0.5698   62.370   0.8160   60.690   0.7956 1.679000 1.140000 
1 1 1   32   19   11 o   74.570   0.6276   76.880   0.9043   72.270   0.8705 4.604000 1.255000 
1 1 1   32   19   12 o   22.770   1.1950   24.530   1.5600   21.010   1.8110 3.515000 2.391000 
1 1 1   32   19   13 o   26.180   1.1820   27.230   1.3670   25.130   1.9290 2.096000 2.364000 
1 1 1   32   19   14 o   41.050   0.6707   41.140   0.9674   40.960   0.9293 0.1769000 1.341000 
1 1 1   32   19   15 o   53.300   0.6139   53.490   0.8213   53.100   0.9127 0.3925000 1.228000 
1 1 1   32   19   16 o  105.700   0.5772  106.200   0.8201  105.200   0.8125 0.9075000 1.154000 
1 1 1   32   19   17 o   24.460   1.1330   24.920   1.6690   23.990   1.5310 0.9325000 2.265000 
1 1 1   32   19   18 o   53.950   0.6387   53.700   0.9902   54.190   0.8071 -0.4848000 1.277000 
1 1 1   32   19   19 o   44.340   0.6821   43.560   0.9801   45.120   0.9489 -1.559000 1.364000 
1 1 1   32   19   20 o   75.440   0.5492   75.490   0.7759   75.390   0.7774 0.9813000E-01 1.098000 
1 1 1   32   19   21 o  102.700   0.5740  102.500   0.8068  102.900   0.8168 -0.4452000 1.148000 
1 1 1   32   19   22 o   54.020   0.6226   53.990   0.8973   54.050   0.8632 -0.6201000E-01 1.245000 
1 1 1   32   19   23 o   32.760   0.8989   33.230   1.3070   32.280   1.2340 0.9496000 1.798000 
1 1 1   32   19   24 o   67.150   0.5593   67.910   0.8030   66.390   0.7788 1.517000 1.119000 
1 1 1   32   19   25 o   46.410   0.6867   46.680   0.9786   46.140   0.9637 0.5447000 1.373000 
1 1 1   32   19   26 o   20.080   1.4560   21.820   2.0100   18.350   2.1080 3.475000 2.913000 
1 1 1   32   19   27 o   15.670   1.9240   17.720   2.4420   13.630   2.9730 4.087000 3.847000 
1 1 1   32   19   28 o   65.840   0.5856   65.580   0.8488   66.090   0.8070 -0.5149000 1.171000 
1 1 1   32   19   29 o   23.920   1.3620   23.040   2.1820   24.790   1.6300 -1.747000 2.724000 
1 1 1   32   19   30 o   20.230   1.7240   16.960   2.9760   23.490   1.7410 -6.524000 3.448000 
1 1 1   32   19   31 o   27.120   1.0860   27.270   1.5690   26.970   1.5030 0.2991000 2.173000 
1 1 1   32   19   32 o   10.270   2.4050   10.440   3.4590   10.100   3.3440 0.3351000 4.811000 
1 1 1   32   19   33 o   30.090   0.9854   30.950   1.3750   29.220   1.4120 1.725000 1.971000 
1 1 1   32   19   34 f   21.780   1.3750   22.430   1.8950   21.120   1.9940 1.305000 2.751000 
1 1 1   32   19   35 o   28.500   1.0750   30.190   1.4560   26.810   1.5820 3.379000 2.150000 
1 1 1   32   19   36 o   28.020   1.0650   27.560   1.5570   28.480   1.4550 -0.9177000 2.131000 
1 1 1   32   19   37 o   7.9970   2.2630   7.5090   3.2240   8.4860   3.1780 -0.9768000 4.527000 
1 1 1   32   19   38 o   25.520   1.1190   25.830   1.6720   25.210   1.4880 0.6123000 2.238000 
1 1 1   32   19   39 o   19.820   1.8400   24.140   2.4150   15.500   2.7770 8.635000 3.680000 
1 1 1   32   19   40 o   7.4090   2.1320   7.8510   3.0730   6.9670   2.9580 0.8849000 4.265000 
1 1 1   32   19   41 o   19.660   1.3260   19.180   1.9200   20.140   1.8310 -0.9656000 2.653000 
1 1 1   32   19   42 o   13.180   1.9680   12.430   2.9710   13.920   2.5820 -1.488000 3.936000 
1 1 1   32   19   43 o   16.920   1.5270   18.180   2.0390   15.650   2.2750 2.534000 3.055000 
1 1 1   32   19   44 o   7.0660   2.0810   5.7220   2.6800   8.4110   3.1830 -2.689000 4.161000 
1 1 1   32   19   45 o   11.070   2.0990   15.880   3.1320   6.2510   2.7960 9.631000 4.198000 
1 1 1   32   19   46 o   15.440   1.9340   16.720   2.8560   14.150   2.6080 2.565000 3.868000 
1 1 1   32   19   47 o   8.8280   2.0940   11.180   3.0870   6.4750   2.8290 4.706000 4.187000 
1 1 1   32   19   48 o   17.460   1.5440   16.390   2.3610   18.540   1.9920 -2.156000 3.089000 
1 1 1   32   19   49 o   6.3880   1.9680   6.5020   2.8600   6.2740   2.7040 0.2276000 3.936000 
1 1 1   32   19   50 o   10.850   2.1080   10.180   3.1770   11.520   2.7710 -1.343000 4.216000 
1 1 1   32   20    0 o   15.920   2.4610   15.920   2.4610   15.920   2.4610 0.000000 0.000000 
1 1 1   32   20    1 o   48.650   0.6580   48.340   0.9387   48.960   0.9224 -0.6266000 1.316000 
1 1 1   32   20    2 o   45.580   0.6949   45.190   0.9542   45.970   1.0110 -0.7730000 1.390000 
1 1 1   32   20    3 o   18.520   1.4950   18.920   2.1260   18.120   2.1020 0.8034000 2.990000 
1 1 1   32   20    4 f   55.680   0.6089   56.310   0.8550   55.050   0.8673 1.262000 1.218000 
1 1 1   32   20    5 o   32.930   0.8780   32.360   1.3100   33.500   1.1690 -1.136000 1.756000 
1 1 1   32   20    6 o   87.620   0.5592   86.820   0.7865   88.410   0.7951 -1.598000 1.118000 
1 1 1   32   20    7 o   47.740   0.6721   49.140   0.9613   46.340   0.9395 2.807000 1.344000 
1 1 1   32   20    8 o   31.640   1.2360   22.490   1.9810   40.780   1.4790 -18.30000 2.472000 
1 1 1   32   20    9 o   75.830   0.7144   74.100   0.8802   77.550   1.1260 -3.448000 1.429000 
1 1 1   32   20   10 o   94.930   0.5681   94.930   0.8079   94.920   0.7988 0.1431000E-01 1.136000 
1 1 1   32   20   11 o   23.840   1.1690   23.010   1.7240   24.680   1.5790 -1.674000 2.338000 
1 1 1   32   20   12 o   12.550   2.1180   13.300   2.9360   11.800   3.0520 1.508000 4.235000 
1 1 1   32   20   13 o   38.530   0.7348   38.360   1.0740   38.700   1.0030 -0.3381000 1.470000 
1 1 1   32   20   14 o   21.530   1.2380   22.890   1.7060   20.170   1.7930 2.719000 2.475000 
1 1 1   32   20   15 o   16.740   1.6450   15.470   2.5440   18.020   2.0880 -2.545000 3.291000 
1 1 1   32   20   16 o   71.650   0.5458   71.730   0.7803   71.580   0.7634 0.1514000 1.092000 
1 1 1   32   20   17 o   7.7030   2.1880   8.4940   3.2260   6.9120   2.9550 1.582000 4.375000 
1 1 1   32   20   18 o   61.520   0.5637   62.300   0.8121   60.740   0.7820 1.556000 1.127000 
1 1 1   32   20   19 o   73.150   0.5294   72.390   0.7525   73.910   0.7447 -1.522000 1.059000 
1 1 1   32   20   20 o   70.840   0.5591   70.550   0.7935   71.120   0.7879 -0.5622000 1.118000 
1 1 1   32   20   21 o   98.750   0.5694   98.080   0.7990   99.420   0.8115 -1.341000 1.139000 
1 1 1   32   20   22 o   19.320   1.5550   17.170   2.5390   21.480   1.7960 -4.308000 3.109000 
1 1 1   32   20   23 o   82.540   0.5582   82.300   0.7859   82.780   0.7929 -0.4789000 1.116000 
1 1 1   32   20   24 o   32.420   0.8932   33.330   1.2510   31.520   1.2750 1.817000 1.786000 
1 1 1   32   20   25 o   27.340   1.0600   25.970   1.5750   28.720   1.4190 -2.750000 2.120000 
1 1 1   32   20   26 o   57.550   0.6140   56.770   0.8984   58.330   0.8373 -1.551000 1.228000 
1 1 1   32   20   27 o   19.490   1.5460   17.710   2.4550   21.260   1.8800 -3.547000 3.093000 
1 1 1   32   20   28 o   24.710   1.5060   28.510   1.8730   20.920   2.3590 7.592000 3.012000 
1 1 1   32   20   29 o   29.000   1.1390   29.820   1.7320   28.180   1.4790 1.631000 2.277000 
1 1 1   32   20   30 o   8.1810   2.3160   8.2530   3.3240   8.1100   3.2260 0.1436000 4.632000 
1 1 1   32   20   31 f   21.110   1.4680   18.320   2.4050   23.890   1.6830 -5.564000 2.935000 
1 1 1   32   20   32 o   11.940   2.3490   12.030   3.3550   11.850   3.2900 0.1827000 4.699000 
1 1 1   32   20   33 o   63.510   0.5897   63.530   0.8354   63.480   0.8325 0.5007000E-01 1.179000 
1 1 1   32   20   34 o   34.120   0.9556   34.570   1.4390   33.660   1.2570 0.9051000 1.911000 
1 1 1   32   20   35 o   12.110   2.3250   14.370   3.2400   9.8390   3.3350 4.535000 4.650000 
1 1 1   32   20   36 o   18.330   1.6970   18.220   2.6480   18.430   2.1230 -0.2098000 3.394000 
1 1 1   32   20   37 o   11.110   2.3720   10.360   3.5710   11.870   3.1250 -1.505000 4.745000 
1 1 1   32   20   38 o   8.5050   2.1920   9.9650   3.2070   7.0440   2.9890 2.921000 4.384000 
1 1 1   32   20   39 o   6.3710   2.0070   6.5910   2.8770   6.1520   2.8010 0.4393000 4.015000 
1 1 1   32   20   40 o   14.300   1.8360   14.720   2.5600   13.880   2.6330 0.8374000 3.673000 
1 1 1   32   20   41 o   20.180   1.3710   24.050   1.6290   16.310   2.2060 7.734000 2.743000 
1 1 1   32   20   42 o   27.850   0.9544   27.190   1.4480   28.520   1.2440 -1.332000 1.909000 
1 1 1   32   20   43 f   13.530   1.9780   14.670   2.6580   12.390   2.9310 2.272000 3.957000 
1 1 1   32   20   44 o   17.630   1.6180   18.190   2.3300   17.070   2.2460 1.121000 3.237000 
1 1 1   32   20   45 o   9.2640   2.4780   7.5750   3.3300   10.950   3.6700 -3.379000 4.956000 
1 1 1   32   20   46 f   28.320   0.9279   28.790   1.3650   27.850   1.2580 0.9439000 1.856000 
1 1 1   32   20   47 o   7.7900   2.1110   9.3340   3.2160   6.2460   2.7350 3.089000 4.221000 
1 1 1   32   20   48 o   6.0010   1.8830   5.9530   2.6900   6.0500   2.6350 -0.9737000E-01 3.765000 
1 1 1   32   20   49 o   13.930   1.7410   13.420   2.7270   14.440   2.1650 -1.023000 3.482000 
1 1 1   32   21    0 o   6.5320   2.9510   6.5320   2.9510   6.5320   2.9510 0.000000 0.000000 
1 1 1   32   21    1 o   93.850   0.5627   93.120   0.7897   94.580   0.8018 -1.459000 1.125000 
1 1 1   32   21    2 o   41.330   0.7135   40.790   1.0290   41.860   0.9889 -1.071000 1.427000 
1 1 1   32   21    3 o   45.920   0.7404   46.750   1.0780   45.090   1.0150 1.668000 1.481000 
1 1 1   32   21    4 o   84.330   0.7732   80.310   1.0640   88.350   1.1220 -8.039000 1.546000 
1 1 1   32   21    5 o  128.800   0.7615  127.600   1.0730  130.100   1.0810 -2.482000 1.523000 
1 1 1   32   21    6 o   88.380   0.5577   88.200   0.7915   88.550   0.7858 -0.3560000 1.115000 
1 1 1   32   21    7 o   38.940   0.7510   39.530   1.0650   38.360   1.0590 1.169000 1.502000 
1 1 1   32   21    8 o   16.530   1.7480   13.600   2.8770   19.450   1.9870 -5.852000 3.496000 
1 1 1   32   21    9 o  124.800   0.6406  124.000   0.9013  125.600   0.9106 -1.676000 1.281000 
1 1 1   32   21   10 o   58.220   0.5711   57.890   0.8078   58.560   0.8075 -0.6762000 1.142000 
1 1 1   32   21   11 o   59.200   0.5761   59.200   0.8258   59.210   0.8036 -0.1131000E-01 1.152000 
1 1 1   32   21   12 o   25.190   1.1180   23.610   1.7180   26.770   1.4300 -3.163000 2.236000 
1 1 1   32   21   13 o   37.360   0.7833   37.230   1.1150   37.500   1.1000 -0.2691000 1.567000 
1 1 1   32   21   14 o   18.360   2.1030   9.8490   3.8110   26.870   1.7810 -17.02000 4.207000 
1 1 1   32   21   15 f   41.080   0.8294   41.420   1.1930   40.740   1.1530 0.6789000 1.659000 
1 1 1   32   21   16 o   49.050   0.6246   49.100   0.9151   49.000   0.8504 0.1026000 1.249000 
1 1 1   32   21   17 o   27.020   1.0260   27.670   1.4750   26.360   1.4260 1.311000 2.052000 
1 1 1   32   21   18 o   50.680   0.6182   49.540   0.9134   51.820   0.8331 -2.276000 1.236000 
1 1 1   32   21   19 o   63.210   0.5748   62.900   0.8217   63.520   0.8040 -0.6252000 1.150000 
1 1 1   32   21   20 o   24.600   1.0860   24.500   1.4980   24.690   1.5720 -0.1866000 2.171000 
1 1 1   32   21   21 o   87.820   0.5595   86.930   0.7877   88.710   0.7947 -1.776000 1.119000 
1 1 1   32   21   22 o   14.420   2.0180   14.810   2.8700   14.030   2.8380 0.7744000 4.036000 
1 1 1   32   21   23 o   47.340   0.6931   48.070   0.9828   46.600   0.9775 1.470000 1.386000 
1 1 1   32   21   24 o   31.590   0.9516   31.780   1.4020   31.410   1.2870 0.3697000 1.903000 
1 1 1   32   21   25 o   50.910   0.6479   49.280   0.9539   52.540   0.8769 -3.254000 1.296000 
1 1 1   32   21   26 o   48.020   0.6902   46.980   0.9758   49.050   0.9764 -2.069000 1.380000 
1 1 1   32   21   27 o   76.020   0.6505   75.490   0.9004   76.540   0.9390 -1.053000 1.301000 
1 1 1   32   21   28 o   38.670   0.8325   38.200   1.2540   39.130   1.0950 -0.9260000 1.665000 
1 1 1   32   21   29 o   51.130   0.6504   50.720   0.9600   51.540   0.8778 -0.8214000 1.301000 
1 1 1   32   21   30 o   51.710   0.6537   51.350   0.9682   52.080   0.8785 -0.7263000 1.307000 
1 1 1   32   21   31 o   19.970   1.5270   19.520   2.3060   20.410   2.0020 -0.8837000 3.054000 
1 1 1   32   21   32 f   50.870   0.7198   50.980   1.0940   50.760   0.9354 0.2245000 1.440000 
1 1 1   32   21   33 o   25.110   1.2690   23.740   2.0590   26.470   1.4820 -2.733000 2.537000 
1 1 1   32   21   34 o   40.380   0.8251   39.110   1.3100   41.650   1.0040 -2.540000 1.650000 
1 1 1   32   21   35 o   24.400   1.1460   23.890   1.6720   24.910   1.5670 -1.018000 2.292000 
1 1 1   32   21   36 o   23.460   1.1710   23.650   1.6730   23.270   1.6400 0.3786000 2.343000 
1 1 1   32   21   37 o   7.1840   2.1460   7.3610   3.0880   7.0070   2.9820 0.3531000 4.293000 
1 1 1   32   21   38 o   7.7320   2.2020   7.4620   3.0880   8.0020   3.1410 -0.5396000 4.405000 
1 1 1   32   21   39 o   11.650   2.2350   10.800   3.2910   12.510   3.0260 -1.705000 4.470000 
1 1 1   32   21   40 o   10.130   2.2870   10.560   3.2640   9.6920   3.2040 0.8663000 4.573000 
1 1 1   32   21   41 o   6.2770   1.9670   5.4820   2.6200   7.0710   2.9340 -1.588000 3.934000 
1 1 1   32   21   42 o   26.810   0.9891   28.280   1.3600   25.340   1.4360 2.949000 1.978000 
1 1 1   32   21   43 o   22.000   1.2730   23.670   1.6980   20.340   1.8960 3.329000 2.545000 
1 1 1   32   21   44 o   9.6360   2.3260   9.3200   3.3780   9.9520   3.1990 -0.6322000 4.653000 
1 1 1   32   21   45 o   10.180   2.2860   8.1200   3.4950   12.250   2.9480 -4.130000 4.572000 
1 1 1   32   21   46 o   25.100   1.0420   25.280   1.5100   24.920   1.4380 0.3559000 2.085000 
1 1 1   32   21   47 o   7.3430   2.0650   6.3890   2.8190   8.2970   3.0190 -1.909000 4.130000 
1 1 1   32   21   48 o   14.460   1.7820   16.120   2.2180   12.800   2.7900 3.325000 3.564000 
1 1 1   32   21   49 o   6.9110   2.0250   8.0920   3.0790   5.7290   2.6300 2.364000 4.049000 
1 1 1   32   22    0 o   5.5090   2.6060   5.5090   2.6060   5.5090   2.6060 0.000000 0.000000 
1 1 1   32   22    1 o   21.160   1.5670   22.110   2.0690   20.210   2.3550 1.895000 3.135000 
1 1 1   32   22    2 f   14.960   2.2260   18.850   2.6590   11.060   3.5700 7.788000 4.451000 
1 1 1   32   22    3 o   51.550   0.6238   52.140   0.8933   50.960   0.8711 1.174000 1.248000 
1 1 1   32   22    4 o   86.510   0.5530   86.720   0.7892   86.310   0.7748 0.4128000 1.106000 
1 1 1   32   22    5 o   51.050   0.6417   50.530   0.8991   51.570   0.9158 -1.035000 1.283000 
1 1 1   32   22    6 o   96.920   0.5669   97.090   0.8063   96.750   0.7972 0.3370000 1.134000 
1 1 1   32   22    7 o   57.610   0.6016   57.440   0.8396   57.780   0.8618 -0.3328000 1.203000 
1 1 1   32   22    8 o   15.940   1.7580   17.460   2.2260   14.430   2.7220 3.029000 3.516000 
1 1 1   32   22    9 o   73.290   0.5558   72.900   0.7889   73.670   0.7831 -0.7728000 1.112000 
1 1 1   32   22   10 o   52.040   0.7357   52.050   1.0500   52.020   1.0310 0.2797000E-01 1.471000 
1 1 1   32   22   11 o   42.400   0.7154   42.060   0.9999   42.730   1.0230 -0.6648000 1.431000 
1 1 1   32   22   12 o   49.600   1.2590   49.600   1.2590  ?   ?       ?      ? 
1 1 1   32   22   13 o   46.080   0.7028   48.840   0.8881   43.320   1.0890 5.513000 1.406000 
1 1 1   32   22   14 o   54.340   0.6089   53.930   0.8942   54.740   0.8268 -0.8072000 1.218000 
1 1 1   32   22   15 o   44.500   0.6747   45.070   0.9451   43.930   0.9633 1.133000 1.349000 
1 1 1   32   22   16 o   71.290   0.5509   71.730   0.7879   70.850   0.7701 0.8799000 1.102000 
1 1 1   32   22   17 o   49.210   0.6222   49.600   0.9050   48.820   0.8542 0.7725000 1.244000 
1 1 1   32   22   18 o   40.850   0.7152   41.610   0.9975   40.090   1.0250 1.523000 1.430000 
1 1 1   32   22   19 o   54.830   0.5957   55.300   0.8284   54.350   0.8564 0.9437000 1.191000 
1 1 1   32   22   20 o   36.770   0.8197   36.600   1.1590   36.940   1.1590 -0.3435000 1.639000 
1 1 1   32   22   21 o   77.880   0.5504   77.780   0.7774   77.980   0.7792 -0.2022000 1.101000 
1 1 1   32   22   22 o   35.250   0.8716   34.120   1.2950   36.390   1.1670 -2.274000 1.743000 
1 1 1   32   22   23 f   6.7470   2.1430   6.6990   2.9900   6.7940   3.0720 -0.9512000E-01 4.287000 
1 1 1   32   22   24 o   56.320   0.6147   56.300   0.8743   56.340   0.8643 -0.4124000E-01 1.229000 
1 1 1   32   22   25 o   18.240   1.7560   15.100   2.9390   21.380   1.9240 -6.278000 3.513000 
1 1 1   32   22   26 o   47.160   0.8240   45.320   1.2150   49.010   1.1130 -3.691000 1.648000 
1 1 1   32   22   27 o   46.240   0.7059   46.560   1.0400   45.920   0.9553 0.6465000 1.412000 
1 1 1   32   22   28 o   25.970   1.1810   24.380   1.8020   27.560   1.5280 -3.179000 2.363000 
1 1 1   32   22   29 o   33.440   0.9007   34.190   1.2400   32.680   1.3070 1.506000 1.801000 
1 1 1   32   22   30 o   19.870   1.5520   20.190   2.2770   19.550   2.1110 0.6419000 3.105000 
1 1 1   32   22   31 o   28.000   1.1520   27.430   1.7370   28.570   1.5150 -1.141000 2.305000 
1 1 1   32   22   32 f   39.660   0.8430   39.290   1.2760   40.030   1.1020 -0.7390000 1.686000 
1 1 1   32   22   33 o   4.7400   1.6470   4.8770   2.3780   4.6030   2.2790 0.2746000 3.294000 
1 1 1   32   22   34 o   10.570   2.2900   9.7630   3.2350   11.380   3.2430 -1.615000 4.580000 
1 1 1   32   22   35 o   30.460   0.9340   30.010   1.3020   30.920   1.3390 -0.9177000 1.868000 
1 1 1   32   22   36 o   11.120   2.2470   9.5210   3.2360   12.730   3.1170 -3.206000 4.494000 
1 1 1   32   22   37 o   14.110   2.1130   13.200   2.9540   15.030   3.0230 -1.829000 4.227000 
1 1 1   32   22   38 o   14.310   1.9710   14.590   2.7060   14.030   2.8670 0.5585000 3.942000 
1 1 1   32   22   39 o   7.5680   2.1840   9.0950   3.3830   6.0410   2.7630 3.054000 4.367000 
1 1 1   32   22   40 o   22.590   1.3090   24.010   1.6280   21.170   2.0500 2.842000 2.618000 
1 1 1   32   22   41 o   10.400   2.1560   10.380   3.1930   10.430   2.8980 -0.4503000E-01 4.312000 
1 1 1   32   22   42 o   8.3620   2.1620   7.5060   3.0350   9.2180   3.0800 -1.711000 4.324000 
1 1 1   32   22   43 o   19.110   1.5040   17.340   2.3690   20.880   1.8540 -3.538000 3.008000 
1 1 1   32   22   44 o   17.730   1.8040   18.490   2.8170   16.970   2.2560 1.528000 3.608000 
1 1 1   32   22   45 o   22.490   1.3400   21.260   2.0050   23.720   1.7780 -2.456000 2.679000 
1 1 1   32   22   46 o   10.300   2.3120   10.810   3.2480   9.7920   3.2900 1.017000 4.623000 
1 1 1   32   22   47 o   13.860   1.8750   13.450   2.7100   14.280   2.5930 -0.8353000 3.751000 
1 1 1   32   22   48 o   21.780   1.2340   19.090   1.9330   24.460   1.5350 -5.367000 2.469000 
1 1 1   32   23    0 o   6.6010   2.9690   6.6010   2.9690   6.6010   2.9690 0.000000 0.000000 
1 1 1   32   23    1 o   19.070   1.4880   20.980   1.8560   17.160   2.3270 3.822000 2.977000 
1 1 1   32   23    2 o   14.940   1.8860   12.870   2.9390   17.000   2.3640 -4.128000 3.772000 
1 1 1   32   23    3 o   21.630   1.3360   22.250   1.7980   21.020   1.9770 1.233000 2.673000 
1 1 1   32   23    4 o   70.600   0.5695   70.950   0.7937   70.260   0.8168 0.6910000 1.139000 
1 1 1   32   23    5 o   76.900   0.5513   77.580   0.7965   76.220   0.7624 1.360000 1.103000 
1 1 1   32   23    6 o   53.450   0.6223   52.780   0.8819   54.120   0.8782 -1.338000 1.245000 
1 1 1   32   23    7 o   51.790   0.6181   52.080   0.8865   51.510   0.8616 0.5627000 1.236000 
1 1 1   32   23    8 o   51.110   0.6489   50.040   0.9366   52.190   0.8983 -2.150000 1.298000 
1 1 1   32   23    9 o   60.210   0.6772   57.910   0.9595   62.510   0.9559 -4.599000 1.354000 
1 1 1   32   23   10 o   25.650   1.2650   22.590   1.9510   28.720   1.6110 -6.123000 2.530000 
1 1 1   32   23   11 o   85.310   0.5617   84.970   0.8083   85.640   0.7801 -0.6740000 1.123000 
1 1 1   32   23   12 o   46.950   0.6957   46.600   1.0010   47.310   0.9663 -0.7168000 1.391000 
1 1 1   32   23   13 o   87.980   0.5576   89.180   0.7932   86.780   0.7839 2.403000 1.115000 
1 1 1   32   23   14 o   26.830   1.0750   27.590   1.4870   26.070   1.5530 1.522000 2.150000 
1 1 1   32   23   15 o   47.960   0.6708   48.010   0.9901   47.910   0.9052 0.9341000E-01 1.342000 
1 1 1   32   23   16 o   28.300   0.9997   29.080   1.4390   27.520   1.3880 1.568000 1.999000 
1 1 1   32   23   17 o   29.910   0.9734   29.400   1.4240   30.420   1.3270 -1.020000 1.947000 
1 1 1   32   23   18 o   10.940   2.2870   11.910   3.2180   9.9600   3.2500 1.950000 4.574000 
1 1 1   32   23   19 o   78.620   0.5595   79.530   0.7922   77.710   0.7903 1.819000 1.119000 
1 1 1   32   23   20 o   32.220   0.8929   32.190   1.2410   32.240   1.2840 -0.5195000E-01 1.786000 
1 1 1   32   23   21 o   52.470   0.6507   54.300   0.9088   50.630   0.9316 3.669000 1.301000 
1 1 1   32   23   22 o   62.120   0.5768   61.220   0.8256   63.020   0.8058 -1.794000 1.154000 
1 1 1   32   23   23 o   48.660   0.6754   48.360   0.9493   48.960   0.9610 -0.6049000 1.351000 
1 1 1   32   23   24 o   65.240   0.5869   65.230   0.8535   65.250   0.8059 -0.1765000E-01 1.174000 
1 1 1   32   23   25 o   13.030   2.4630   10.360   3.6770   15.710   3.2770 -5.348000 4.925000 
1 1 1   32   23   26 o   10.590   2.3380   12.050   3.2330   9.1330   3.3770 2.922000 4.676000 
1 1 1   32   23   27 o   5.2470   1.8040   4.8000   2.3900   5.6940   2.7030 -0.8937000 3.608000 
1 1 1   32   23   28 o   56.940   0.6788   56.840   1.0510   57.040   0.8595 -0.2027000 1.358000 
1 1 1   32   23   29 o   33.040   1.0150   32.690   1.6180   33.390   1.2270 -0.7082000 2.031000 
1 1 1   32   23   30 o   28.960   0.9604   28.450   1.3740   29.460   1.3420 -1.015000 1.921000 
1 1 1   32   23   31 o   44.230   0.7164   44.010   1.0020   44.460   1.0240 -0.4515000 1.433000 
1 1 1   32   23   32 o   16.770   1.7760   14.310   2.8540   19.220   2.1140 -4.908000 3.552000 
1 1 1   32   23   33 o   19.470   1.3950   19.180   1.9680   19.770   1.9760 -0.5906000 2.789000 
1 1 1   32   23   34 o   24.550   1.1370   25.140   1.4970   23.950   1.7110 1.190000 2.274000 
1 1 1   32   23   35 o   17.190   1.6760   15.630   2.5670   18.740   2.1570 -3.108000 3.353000 
1 1 1   32   23   36 o   12.260   2.2140   10.350   3.3680   14.160   2.8740 -3.812000 4.428000 
1 1 1   32   23   37 o   8.7160   2.2850   9.4780   3.2680   7.9530   3.1940 1.525000 4.570000 
1 1 1   32   23   38 o   17.080   1.6100   15.960   2.3810   18.210   2.1670 -2.246000 3.219000 
1 1 1   32   23   39 o   23.420   1.2020   23.270   1.9110   23.570   1.4590 -0.3028000 2.405000 
1 1 1   32   23   40 o   22.740   1.1330   23.000   1.7040   22.470   1.4930 0.5297000 2.266000 
1 1 1   32   23   41 o   16.370   1.6180   14.970   2.6320   17.770   1.8830 -2.805000 3.236000 
1 1 1   32   23   42 o   17.820   1.4990   17.600   2.1040   18.030   2.1340 -0.4242000 2.997000 
1 1 1   32   23   43 o   19.270   1.7140   15.810   2.9200   22.740   1.7970 -6.934000 3.429000 
1 1 1   32   23   44 o   15.750   2.0880   13.920   3.4430   17.580   2.3640 -3.661000 4.176000 
1 1 1   32   23   45 o   21.120   1.3370   22.580   1.7730   19.670   2.0020 2.909000 2.674000 
1 1 1   32   23   46 o   7.2820   2.1650   7.1580   3.0530   7.4070   3.0710 -0.2490000 4.330000 
1 1 1   32   23   47 o   17.000   1.5790   18.980   1.9840   15.030   2.4560 3.946000 3.157000 
1 1 1   32   23   48 o   18.260   1.4320   19.080   1.9490   17.440   2.0990 1.637000 2.864000 
1 1 1   32   24    0 o   4.8970   2.3950   4.8970   2.3950   4.8970   2.3950 0.000000 0.000000 
1 1 1   32   24    1 o   49.520   0.8008   49.800   1.1190   49.230   1.1460 0.5769000 1.602000 
1 1 1   32   24    2 o   28.060   1.1470   26.130   1.5900   29.980   1.6540 -3.844000 2.294000 
1 1 1   32   24    3 o   86.540   0.6274   85.800   0.8348   87.270   0.9367 -1.470000 1.255000 
1 1 1   32   24    4 f   24.050   1.3310   24.670   1.9870   23.430   1.7700 1.235000 2.661000 
1 1 1   32   24    5 o   37.160   1.0790   37.610   1.7310   36.720   1.2900 0.8852000 2.159000 
1 1 1   32   24    6 o   17.370   2.0250   13.650   3.4210   21.090   2.1670 -7.438000 4.049000 
1 1 1   32   24    7 o   68.810   0.5732   69.180   0.8307   68.430   0.7900 0.7486000 1.146000 
1 1 1   32   24    8 o   14.750   2.1080   13.990   3.2990   15.500   2.6260 -1.508000 4.217000 
1 1 1   32   24    9 o   54.580   0.5912   53.700   0.8493   55.470   0.8226 -1.765000 1.182000 
1 1 1   32   24   10 o   42.160   0.7431   41.430   1.0660   42.890   1.0360 -1.456000 1.486000 
1 1 1   32   24   11 o   51.690   0.7279   52.190   1.0150   51.200   1.0430 0.9883000 1.456000 
1 1 1   32   24   12 o   27.420   1.0150   27.390   1.4660   27.460   1.4040 -0.6624000E-01 2.030000 
1 1 1   32   24   13 o   20.660   1.3450   19.510   2.0270   21.810   1.7680 -2.298000 2.689000 
1 1 1   32   24   14 o   54.090   0.6203   53.560   0.8913   54.610   0.8629 -1.044000 1.241000 
1 1 1   32   24   15 o   45.130   0.6859   44.760   0.9858   45.500   0.9540 -0.7384000 1.372000 
1 1 1   32   24   16 o   22.930   1.2130   24.900   1.6310   20.960   1.7950 3.941000 2.426000 
1 1 1   32   24   17 o   35.980   0.8112   35.380   1.1910   36.590   1.1010 -1.201000 1.622000 
1 1 1   32   24   18 o   31.390   0.9327   32.020   1.3370   30.760   1.3010 1.262000 1.865000 
1 1 1   32   24   19 o   50.140   0.6198   49.440   0.8953   50.850   0.8573 -1.405000 1.240000 
1 1 1   32   24   20 o   7.9930   2.3100   8.0920   3.3060   7.8930   3.2270 0.1991000 4.619000 
1 1 1   32   24   21 o   15.300   1.9460   16.070   2.6410   14.530   2.8590 1.540000 3.893000 
1 1 1   32   24   22 o   39.600   0.7854   40.170   1.0680   39.030   1.1520 1.135000 1.571000 
1 1 1   32   24   23 o   37.750   0.8300   36.690   1.2330   38.810   1.1120 -2.120000 1.660000 
1 1 1   32   24   24 o   54.150   0.7971   54.400   1.0500   53.900   1.2000 0.4970000 1.594000 
1 1 1   32   24   25 o   18.940   1.7000   20.130   2.3260   17.750   2.4800 2.378000 3.400000 
1 1 1   32   24   26 o   16.040   2.0390   15.810   3.2720   16.280   2.4350 -0.4707000 4.079000 
1 1 1   32   24   27 o   8.8420   2.3470   7.9260   3.2760   9.7580   3.3630 -1.832000 4.695000 
1 1 1   32   24   28 o   56.140   0.6105   55.890   0.8613   56.390   0.8655 -0.5034000 1.221000 
1 1 1   32   24   29 o   42.160   0.7489   42.790   1.0250   41.520   1.0920 1.277000 1.498000 
1 1 1   32   24   30 o   49.460   0.7381   48.340   0.9839   50.580   1.1000 -2.241000 1.476000 
1 1 1   32   24   31 o   37.430   0.8229   38.020   1.1260   36.840   1.2000 1.178000 1.646000 
1 1 1   32   24   32 o   35.760   0.8471   36.140   1.1720   35.380   1.2240 0.7618000 1.694000 
1 1 1   32   24   33 o   21.230   1.3280   21.970   1.8020   20.490   1.9510 1.478000 2.656000 
1 1 1   32   24   34 o   27.890   1.0080   29.850   1.2940   25.920   1.5470 3.921000 2.016000 
1 1 1   32   24   35 o   21.350   1.2810   21.210   1.8080   21.500   1.8140 -0.2917000 2.561000 
1 1 1   32   24   36 o   22.330   1.1950   21.850   1.8590   22.800   1.5020 -0.9486000 2.390000 
1 1 1   32   24   37 o   9.5030   2.2780   9.4130   3.3210   9.5920   3.1200 -0.1791000 4.557000 
1 1 1   32   24   38 o   25.520   1.0170   25.190   1.5340   25.840   1.3360 -0.6457000 2.034000 
1 1 1   32   24   39 o   12.450   2.1260   12.000   3.0470   12.900   2.9650 -0.8993000 4.251000 
1 1 1   32   24   40 f   23.380   1.1540   23.770   1.6190   22.990   1.6460 0.7870000 2.309000 
1 1 1   32   24   41 o   20.950   1.2620   20.950   1.8080   20.940   1.7620 0.1228000E-01 2.525000 
1 1 1   32   24   42 o   6.7840   2.0890   5.9540   2.7310   7.6140   3.1620 -1.659000 4.178000 
1 1 1   32   24   43 o   7.5460   2.1740   9.5860   3.4870   5.5070   2.5960 4.079000 4.347000 
1 1 1   32   24   44 o   11.500   2.3170   13.320   3.2860   9.6870   3.2670 3.629000 4.634000 
1 1 1   32   24   45 o   9.9540   2.2730   9.1220   3.2680   10.790   3.1610 -1.664000 4.546000 
1 1 1   32   24   46 o   6.5570   1.9680   4.7390   2.3230   8.3750   3.1780 -3.636000 3.936000 
1 1 1   32   24   47 o   14.600   1.8570   15.090   2.5910   14.120   2.6610 0.9638000 3.714000 
1 1 1   32   25    0 o   6.9840   3.0460   6.9840   3.0460   6.9840   3.0460 0.000000 0.000000 
1 1 1   32   25    1 o   17.360   1.8540   18.070   2.6980   16.640   2.5450 1.432000 3.709000 
1 1 1   32   25    2 o   20.790   1.7480   19.280   2.7000   22.310   2.2220 -3.026000 3.497000 
1 1 1   32   25    3 o   33.570   1.1970   30.270   1.9770   36.870   1.3520 -6.604000 2.395000 
1 1 1   32   25    4 o   31.970   1.0470   33.880   1.5920   30.050   1.3580 3.837000 2.093000 
1 1 1   32   25    5 o   55.840   0.8141   52.120   1.3770   59.560   0.8683 -7.437000 1.628000 
1 1 1   32   25    6 o   25.320   1.2830   24.740   2.0290   25.900   1.5700 -1.153000 2.566000 
1 1 1   32   25    7 o   62.670   0.6754   63.770   0.9514   61.570   0.9589 2.205000 1.351000 
1 1 1   32   25    8 o   42.840   0.7400   42.590   1.0480   43.100   1.0460 -0.5155000 1.480000 
1 1 1   32   25    9 o   23.650   1.2570   23.030   1.8020   24.270   1.7530 -1.234000 2.514000 
1 1 1   32   25   10 o   43.680   0.7099   43.630   0.9951   43.730   1.0130 -0.9519000E-01 1.420000 
1 1 1   32   25   11 o   28.890   0.9934   28.820   1.4480   28.970   1.3610 -0.1477000 1.987000 
1 1 1   32   25   12 o   14.340   2.0520   14.440   2.9740   14.240   2.8270 0.2004000 4.103000 
1 1 1   32   25   13 o   17.350   1.6650   19.020   2.1700   15.680   2.5250 3.342000 3.329000 
1 1 1   32   25   14 o   14.250   2.0020   14.900   2.7130   13.590   2.9440 1.313000 4.003000 
1 1 1   32   25   15 o   39.680   0.7472   38.840   1.0730   40.530   1.0400 -1.689000 1.494000 
1 1 1   32   25   16 o   15.030   1.9660   14.580   3.0440   15.480   2.4880 -0.8924000 3.932000 
1 1 1   32   25   17 o   31.790   0.9313   30.760   1.4040   32.830   1.2240 -2.071000 1.863000 
1 1 1   32   25   18 o   46.400   0.6944   46.300   0.9960   46.510   0.9679 -0.2084000 1.389000 
1 1 1   32   25   19 o   14.430   2.0220   12.220   3.2830   16.630   2.3630 -4.407000 4.045000 
1 1 1   32   25   20 o   37.260   0.8165   37.590   1.0940   36.930   1.2120 0.6511000 1.633000 
1 1 1   32   25   21 o   42.330   0.7992   40.560   1.2290   44.090   1.0220 -3.530000 1.598000 
1 1 1   32   25   22 o   58.750   0.6717   58.670   1.0270   58.820   0.8658 -0.1495000 1.343000 
1 1 1   32   25   23 o   13.920   2.0450   17.830   2.2790   10.010   3.3950 7.821000 4.090000 
1 1 1   32   25   24 o   41.590   0.7543   41.280   1.0570   41.900   1.0770 -0.6113000 1.509000 
1 1 1   32   25   25 o   45.580   0.7089   45.820   0.9701   45.340   1.0340 0.4759000 1.418000 
1 1 1   32   25   26 o   11.510   2.2800   9.9840   3.3750   13.040   3.0660 -3.057000 4.560000 
1 1 1   32   25   27 o   18.420   1.5540   18.680   2.1010   18.160   2.2900 0.5188000 3.107000 
1 1 1   32   25   28 o   50.080   0.6526   51.040   0.9071   49.130   0.9386 1.908000 1.305000 
1 1 1   32   25   29 o   50.220   0.6564   50.840   0.9106   49.600   0.9456 1.236000 1.313000 
1 1 1   32   25   30 o   32.940   0.9005   33.840   1.2360   32.030   1.3100 1.807000 1.801000 
1 1 1   32   25   31 o   19.430   1.4310   20.600   1.9380   18.270   2.1050 2.332000 2.861000 
1 1 1   32   25   32 o   9.9570   2.2340   9.6240   3.2760   10.290   3.0400 -0.6660000 4.469000 
1 1 1   32   25   33 o   19.490   1.3720   19.760   2.0290   19.220   1.8470 0.5402000 2.744000 
1 1 1   32   25   34 o   26.590   0.9671   26.800   1.4630   26.370   1.2650 0.4348000 1.934000 
1 1 1   32   25   35 o   5.6850   1.8480   5.4700   2.5860   5.9000   2.6390 -0.4298000 3.695000 
1 1 1   32   25   36 o   22.520   1.2140   20.830   1.8460   24.210   1.5760 -3.384000 2.428000 
1 1 1   32   25   37 o   27.200   1.0430   25.940   1.5270   28.460   1.4200 -2.521000 2.085000 
1 1 1   32   25   38 o   36.950   0.7921   37.030   1.1060   36.880   1.1350 0.1548000 1.584000 
1 1 1   32   25   39 o   10.540   2.2470   9.9210   3.1930   11.160   3.1610 -1.242000 4.493000 
1 1 1   32   25   40 o   23.440   1.0910   24.310   1.4700   22.560   1.6130 1.747000 2.182000 
1 1 1   32   25   41 o   7.3540   2.0840   8.3890   3.1250   6.3180   2.7570 2.071000 4.168000 
1 1 1   32   25   42 o   7.0410   1.9730   4.1950   2.1010   9.8870   3.3410 -5.692000 3.947000 
1 1 1   32   25   43 o   7.6380   2.1970   7.7340   3.0850   7.5410   3.1280 0.1939000 4.393000 
1 1 1   32   25   44 o   14.310   1.9570   15.740   2.5480   12.890   2.9720 2.853000 3.915000 
1 1 1   32   25   45 o   8.3660   2.2460   7.7260   3.0830   9.0060   3.2670 -1.280000 4.492000 
1 1 1   32   25   46 o   8.9590   2.2890   9.1700   3.2970   8.7490   3.1770 0.4212000 4.578000 
1 1 1   32   26    0 f   33.690   1.2620   33.690   1.2620   33.690   1.2620 0.000000 0.000000 
1 1 1   32   26    1 o   63.680   0.6498   63.720   1.0030   63.630   0.8266 0.8899000E-01 1.300000 
1 1 1   32   26    2 o   44.480   0.7617   44.820   1.0350   44.130   1.1180 0.6872000 1.523000 
1 1 1   32   26    3 o   32.980   0.9170   33.420   1.2860   32.530   1.3080 0.8893000 1.834000 
1 1 1   32   26    4 o   52.200   0.6623   51.680   0.9726   52.730   0.8990 -1.047000 1.325000 
1 1 1   32   26    5 o   45.320   0.7188   45.860   1.0190   44.790   1.0140 1.073000 1.438000 
1 1 1   32   26    6 o   8.3970   2.2190   6.3790   2.9470   10.410   3.3180 -4.035000 4.438000 
1 1 1   32   26    7 o   22.750   1.3280   22.840   1.9070   22.660   1.8490 0.1887000 2.656000 
1 1 1   32   26    8 o   42.090   0.7587   41.810   1.1040   42.370   1.0410 -0.5578000 1.517000 
1 1 1   32   26    9 o   24.970   1.2290   24.670   1.8060   25.280   1.6670 -0.6132000 2.458000 
1 1 1   32   26   10 o   37.020   0.8202   37.400   1.1610   36.640   1.1590 0.7580000 1.640000 
1 1 1   32   26   11 o   27.690   1.0410   26.550   1.5860   28.830   1.3480 -2.276000 2.081000 
1 1 1   32   26   12 o   34.530   0.8850   34.550   1.2410   34.500   1.2620 0.5051000E-01 1.770000 
1 1 1   32   26   13 o   11.150   2.2430   8.7330   3.3760   13.560   2.9550 -4.829000 4.487000 
1 1 1   32   26   14 o   10.650   2.3500   11.230   3.2860   10.070   3.3610 1.163000 4.701000 
1 1 1   32   26   15 o   26.300   1.1200   25.600   1.6340   27.000   1.5320 -1.398000 2.240000 
1 1 1   32   26   16 o   36.250   0.8283   36.350   1.1770   36.140   1.1660 0.2108000 1.657000 
1 1 1   32   26   17 o   31.460   1.0000   30.510   1.5630   32.420   1.2490 -1.908000 2.001000 
1 1 1   32   26   18 o   35.080   0.9192   35.590   1.4060   34.570   1.1850 1.027000 1.838000 
1 1 1   32   26   19 o   6.9700   2.1240   6.3090   2.8320   7.6320   3.1670 -1.323000 4.249000 
1 1 1   32   26   20 o   47.870   0.6825   48.040   0.9337   47.700   0.9958 0.3419000 1.365000 
1 1 1   32   26   21 o   21.540   1.3400   21.070   1.8700   22.000   1.9190 -0.9299000 2.679000 
1 1 1   32   26   22 o   18.660   1.5730   18.890   2.0970   18.440   2.3450 0.4563000 3.146000 
1 1 1   32   26   23 o   21.290   1.3820   21.420   1.9800   21.160   1.9300 0.2626000 2.765000 
1 1 1   32   26   24 o   33.870   0.9959   33.780   1.4970   33.960   1.3150 -0.1724000 1.992000 
1 1 1   32   26   25 f   35.920   0.8257   35.570   1.1640   36.270   1.1720 -0.6972000 1.651000 
1 1 1   32   26   26 o   14.440   2.0000   15.490   2.7060   13.380   2.9450 2.107000 3.999000 
1 1 1   32   26   27 o   13.080   2.2060   12.670   3.2210   13.490   3.0150 -0.8171000 4.411000 
1 1 1   32   26   28 o   39.020   0.7560   37.760   1.1520   40.280   0.9797 -2.520000 1.512000 
1 1 1   32   26   29 o   35.670   0.7937   34.750   1.2060   36.580   1.0320 -1.827000 1.587000 
1 1 1   32   26   30 o   38.400   0.7193   38.430   1.0770   38.370   0.9536 0.5898000E-01 1.439000 
1 1 1   32   26   31 o   10.370   2.1150   8.3870   3.1750   12.350   2.7940 -3.962000 4.229000 
1 1 1   32   26   32 f   20.740   1.3080   19.720   1.9340   21.760   1.7610 -2.039000 2.616000 
1 1 1   32   26   33 o   15.280   1.8570   12.440   3.0770   18.120   2.0790 -5.682000 3.713000 
1 1 1   32   26   34 o   29.290   0.9356   30.790   1.2710   27.780   1.3730 3.010000 1.871000 
1 1 1   32   26   35 o   11.540   2.1340   9.4460   3.2330   13.640   2.7860 -4.192000 4.268000 
1 1 1   32   26   36 o   34.620   0.8337   34.480   1.2010   34.760   1.1570 -0.2886000 1.667000 
1 1 1   32   26   37 o   28.450   0.9809   27.090   1.4930   29.810   1.2730 -2.715000 1.962000 
1 1 1   32   26   38 o   13.510   2.0490   13.080   2.9650   13.930   2.8290 -0.8548000 4.098000 
1 1 1   32   26   39 o   8.7180   2.2670   9.2760   3.2540   8.1600   3.1570 1.116000 4.534000 
1 1 1   32   26   40 o   15.130   1.7130   16.300   2.1610   13.960   2.6590 2.343000 3.427000 
1 1 1   32   26   41 o   9.5870   1.8920   5.9640   2.7890   13.210   2.5560 -7.246000 3.783000 
1 1 1   32   26   42 o   31.450   0.9230   32.480   1.2650   30.430   1.3440 2.044000 1.846000 
1 1 1   32   26   43 o   20.130   1.3690   19.360   2.0910   20.890   1.7680 -1.535000 2.738000 
1 1 1   32   26   44 o   7.9780   2.2210   7.7180   3.0900   8.2390   3.1910 -0.5206000 4.442000 
1 1 1   32   26   45 o   16.700   1.6350   16.540   2.3450   16.870   2.2800 -0.3320000 3.270000 
1 1 1   32   26   46 o   10.700   2.2670   11.120   3.1990   10.270   3.2130 0.8571000 4.534000 
1 1 1   32   27    0 o   8.1110   3.2450   8.1110   3.2450   8.1110   3.2450 0.000000 0.000000 
1 1 1   32   27    1 o   10.010   2.4300   9.3070   3.4700   10.710   3.4020 -1.398000 4.860000 
1 1 1   32   27    2 o   57.280   0.6276   56.690   0.8696   57.860   0.9052 -1.167000 1.255000 
1 1 1   32   27    3 o   88.980   0.5821   88.580   0.8293   89.370   0.8171 -0.7851000 1.164000 
1 1 1   32   27    4 o   31.280   0.9748   31.370   1.3770   31.190   1.3800 0.1791000 1.950000 
1 1 1   32   27    5 o   60.180   0.6078   60.730   0.8655   59.630   0.8537 1.103000 1.216000 
1 1 1   32   27    6 o   25.720   1.1590   24.160   1.7680   27.290   1.5000 -3.132000 2.319000 
1 1 1   32   27    7 o   29.960   0.9995   29.360   1.4590   30.560   1.3660 -1.202000 1.999000 
1 1 1   32   27    8 f   34.570   0.8422   35.550   1.1830   33.580   1.1990 1.978000 1.684000 
1 1 1   32   27    9 o   30.650   0.9941   30.740   1.4300   30.560   1.3810 0.1751000 1.988000 
1 1 1   32   27   10 o   34.300   0.8636   34.790   1.2220   33.800   1.2200 0.9940000 1.727000 
1 1 1   32   27   11 o   26.940   1.0500   26.620   1.4730   27.270   1.4960 -0.6510000 2.099000 
1 1 1   32   27   12 o   45.160   0.7797   44.760   1.1750   45.550   1.0260 -0.7913000 1.559000 
1 1 1   32   27   13 o   17.620   1.8850   15.920   3.0520   19.310   2.2120 -3.390000 3.770000 
1 1 1   32   27   14 o   31.280   0.9141   32.350   1.2140   30.210   1.3670 2.137000 1.828000 
1 1 1   32   27   15 o   38.340   0.7913   37.260   1.1340   39.420   1.1040 -2.163000 1.583000 
1 1 1   32   27   16 o   49.700   0.6405   49.470   0.8936   49.920   0.9178 -0.4488000 1.281000 
1 1 1   32   27   17 o   8.1500   2.2670   7.8550   3.1590   8.4450   3.2530 -0.5897000 4.534000 
1 1 1   32   27   18 o   42.020   0.7498   41.300   1.0770   42.740   1.0440 -1.438000 1.500000 
1 1 1   32   27   19 o   30.550   0.9539   29.620   1.3450   31.480   1.3530 -1.859000 1.908000 
1 1 1   32   27   20 o   58.070   0.6145   58.650   0.8421   57.490   0.8953 1.155000 1.229000 
1 1 1   32   27   21 o   8.7560   2.2430   10.820   3.3370   6.6970   2.9980 4.119000 4.485000 
1 1 1   32   27   22 o   17.790   1.7420   17.850   2.3620   17.730   2.5620 0.1197000 3.484000 
1 1 1   32   27   23 o   25.790   1.0610   24.110   1.6960   27.470   1.2750 -3.363000 2.122000 
1 1 1   32   27   24 o   14.010   2.0400   14.810   2.9170   13.210   2.8540 1.595000 4.081000 
1 1 1   32   27   25 o   25.000   1.1000   25.240   1.5800   24.760   1.5320 0.4704000 2.201000 
1 1 1   32   27   26 o   9.0940   2.2630   9.1250   3.2610   9.0630   3.1370 0.6271000E-01 4.525000 
1 1 1   32   27   27 o   15.420   2.0800   16.230   3.0280   14.610   2.8530 1.618000 4.160000 
1 1 1   32   27   28 o   7.2630   2.1410   6.0230   2.7810   8.5030   3.2560 -2.480000 4.282000 
1 1 1   32   27   29 o   6.7100   2.0650   6.7620   2.9370   6.6570   2.9030 0.1050000 4.130000 
1 1 1   32   27   30 f   7.2730   2.1320   6.7640   2.9420   7.7820   3.0850 -1.017000 4.263000 
1 1 1   32   27   31 o   20.390   1.2800   19.890   1.8690   20.890   1.7510 -1.002000 2.561000 
1 1 1   32   27   32 o   19.410   1.4290   16.240   2.3550   22.580   1.6200 -6.341000 2.858000 
1 1 1   32   27   33 o   8.5440   1.9860   5.4490   2.5860   11.640   3.0160 -6.190000 3.973000 
1 1 1   32   27   34 f   25.530   1.0460   25.050   1.5220   26.020   1.4360 -0.9744000 2.092000 
1 1 1   32   27   35 f   10.880   2.2760   9.1980   3.2910   12.570   3.1450 -3.369000 4.552000 
1 1 1   32   27   36 o   31.090   1.0110   30.050   1.5860   32.130   1.2530 -2.082000 2.021000 
1 1 1   32   27   37 o   24.120   1.1240   24.620   1.5790   23.610   1.6000 1.005000 2.248000 
1 1 1   32   27   38 o   17.020   1.6140   18.210   2.0630   15.820   2.4820 2.382000 3.228000 
1 1 1   32   27   39 o   10.020   2.2240   10.510   3.1570   9.5290   3.1320 0.9797000 4.447000 
1 1 1   32   27   40 o   12.080   2.3710   12.800   3.2850   11.360   3.4200 1.443000 4.742000 
1 1 1   32   27   41 o   16.700   2.2680   14.500   3.2690   18.900   3.1440 -4.402000 4.535000 
1 1 1   32   27   42 o   10.440   2.3530   11.230   3.2690   9.6560   3.3860 1.577000 4.706000 
1 1 1   32   27   43 o   11.090   2.2710   11.500   3.1900   10.680   3.2320 0.8259000 4.541000 
1 1 1   32   27   44 o   7.9640   2.0850   5.6970   2.6600   10.230   3.2110 -4.532000 4.169000 
1 1 1   32   27   45 o   15.110   1.7600   15.690   2.3830   14.540   2.5910 1.148000 3.520000 
1 1 1   32   28    0 o   50.610   1.0090   50.610   1.0090   50.610   1.0090 0.000000 0.000000 
1 1 1   32   28    1 o   50.540   0.6733   50.620   0.9459   50.470   0.9585 0.1412000 1.347000 
1 1 1   32   28    2 o   35.100   0.8615   33.630   1.2780   36.570   1.1560 -2.944000 1.723000 
1 1 1   32   28    3 o   45.270   0.7295   45.890   1.0100   44.650   1.0530 1.241000 1.459000 
1 1 1   32   28    4 o   35.910   0.8755   34.720   1.1810   37.090   1.2920 -2.367000 1.751000 
1 1 1   32   28    5 o   64.240   0.6452   64.140   0.9674   64.330   0.8541 -0.1823000 1.290000 
1 1 1   32   28    6 o   57.690   0.6586   58.110   0.9733   57.260   0.8876 0.8521000 1.317000 
1 1 1   32   28    7 o   59.130   0.5937   58.940   0.8238   59.320   0.8551 -0.3803000 1.187000 
1 1 1   32   28    8 o   43.230   0.7006   44.430   0.9495   42.040   1.0300 2.391000 1.401000 
1 1 1   32   28    9 o   18.890   1.5890   20.580   1.8870   17.210   2.5580 3.369000 3.179000 
1 1 1   32   28   10 o   27.030   1.1100   26.110   1.6040   27.960   1.5350 -1.849000 2.220000 
1 1 1   32   28   11 f   28.620   1.0710   28.040   1.4780   29.190   1.5510 -1.148000 2.142000 
1 1 1   32   28   12 o   87.850   0.5717   87.840   0.7895   87.860   0.8271 -0.2056000E-01 1.143000 
1 1 1   32   28   13 o   24.120   1.2350   24.750   1.6390   23.490   1.8490 1.266000 2.471000 
1 1 1   32   28   14 o   21.630   1.3530   23.340   1.7530   19.910   2.0600 3.421000 2.705000 
1 1 1   32   28   15 o   45.070   0.7089   44.850   1.0040   45.290   1.0020 -0.4336000 1.418000 
1 1 1   32   28   16 o   12.900   2.0580   12.660   3.1040   13.140   2.7040 -0.4732000 4.116000 
1 1 1   32   28   17 o   40.480   0.7198   40.390   1.0840   40.560   0.9476 -0.1648000 1.440000 
1 1 1   32   28   18 o   32.590   0.8549   32.050   1.3130   33.130   1.0960 -1.083000 1.710000 
1 1 1   32   28   19 o   29.960   0.9686   27.640   1.5390   32.280   1.1760 -4.644000 1.937000 
1 1 1   32   28   20 o   57.720   0.5820   56.930   0.8487   58.520   0.7966 -1.593000 1.164000 
1 1 1   32   28   21 o   57.540   0.6098   57.680   0.8742   57.410   0.8505 0.2700000 1.220000 
1 1 1   32   28   22 o   17.960   1.7030   15.880   2.6610   20.050   2.1270 -4.165000 3.407000 
1 1 1   32   28   23 o   43.310   0.7298   43.620   1.0210   42.990   1.0430 0.6276000 1.460000 
1 1 1   32   28   24 o   21.290   1.3600   21.920   1.9430   20.660   1.9020 1.253000 2.719000 
1 1 1   32   28   25 o   29.380   1.0800   29.300   1.6410   29.460   1.4060 -0.1577000 2.160000 
1 1 1   32   28   26 o   19.270   1.9590   13.850   3.5710   24.690   1.6140 -10.84000 3.919000 
1 1 1   32   28   27 o   23.100   1.2220   24.640   1.6900   21.560   1.7660 3.078000 2.444000 
1 1 1   32   28   28 f   20.970   1.3280   21.560   1.8440   20.390   1.9110 1.174000 2.656000 
1 1 1   32   28   29 o   23.040   1.1880   23.400   1.6690   22.690   1.6900 0.7057000 2.375000 
1 1 1   32   28   30 o   15.880   1.7380   15.810   2.4940   15.950   2.4210 -0.1375000 3.476000 
1 1 1   32   28   31 o   16.420   1.6860   16.380   2.4460   16.450   2.3220 -0.7232000E-01 3.373000 
1 1 1   32   28   32 o   14.890   1.9970   15.220   2.9530   14.550   2.6890 0.6734000 3.994000 
1 1 1   32   28   33 o   17.360   1.6800   17.050   2.2970   17.660   2.4530 -0.6189000 3.360000 
1 1 1   32   28   34 o   9.7970   2.0320   6.6010   2.9160   12.990   2.8310 -6.393000 4.064000 
1 1 1   32   28   35 o   17.750   1.8970   19.440   2.9310   16.060   2.4080 3.379000 3.793000 
1 1 1   32   28   36 o   31.680   0.8919   31.590   1.3030   31.780   1.2180 -0.1902000 1.784000 
1 1 1   32   28   37 o   22.940   1.1510   21.570   1.7340   24.310   1.5150 -2.741000 2.303000 
1 1 1   32   28   38 f   24.030   1.2210   22.010   1.9110   26.040   1.5190 -4.028000 2.442000 
1 1 1   32   28   39 o   9.8360   2.4180   11.580   3.4490   8.0910   3.3880 3.490000 4.835000 
1 1 1   32   28   40 o   21.660   1.6250   22.730   2.1900   20.590   2.4010 2.137000 3.250000 
1 1 1   32   28   41 o   13.080   2.2140   15.130   2.6880   11.040   3.5180 4.091000 4.427000 
1 1 1   32   28   42 o   16.870   1.7090   15.680   2.5560   18.060   2.2690 -2.382000 3.418000 
1 1 1   32   28   43 o   7.9240   2.1820   6.9620   2.9490   8.8850   3.2170 -1.923000 4.364000 
1 1 1   32   28   44 o   7.7890   2.1950   8.0670   3.1510   7.5100   3.0580 0.5574000 4.391000 
1 1 1   32   29    0 o   59.610   0.8572   59.610   0.8572   59.610   0.8572 0.000000 0.000000 
1 1 1   32   29    1 o   41.710   0.7486   40.670   1.0780   42.740   1.0390 -2.072000 1.497000 
1 1 1   32   29    2 o   12.050   2.2920   13.290   3.2080   10.810   3.2730 2.478000 4.583000 
1 1 1   32   29    3 o   22.410   1.3230   22.430   1.8520   22.400   1.8900 0.3143000E-01 2.646000 
1 1 1   32   29    4 o   35.040   0.8732   34.050   1.2560   36.030   1.2130 -1.977000 1.746000 
1 1 1   32   29    5 o   47.090   0.6876   46.910   0.9490   47.270   0.9952 -0.3521000 1.375000 
1 1 1   32   29    6 o   46.350   0.7187   46.410   0.9964   46.300   1.0360 0.1130000 1.437000 
1 1 1   32   29    7 o   37.730   0.7890   36.790   1.1290   38.670   1.1020 -1.879000 1.578000 
1 1 1   32   29    8 o   53.880   0.6455   54.040   0.9239   53.720   0.9018 0.3142000 1.291000 
1 1 1   32   29    9 o   46.840   0.6838   48.260   0.9382   45.410   0.9950 2.857000 1.368000 
1 1 1   32   29   10 o   34.830   0.8812   34.240   1.2620   35.430   1.2310 -1.190000 1.762000 
1 1 1   32   29   11 o   32.760   0.9150   32.750   1.2700   32.760   1.3180 -0.8827000E-02 1.830000 
1 1 1   32   29   12 o   50.000   0.6687   49.400   0.9354   50.590   0.9559 -1.195000 1.337000 
1 1 1   32   29   13 o   70.060   0.5752   70.470   0.8147   69.660   0.8122 0.8076000 1.150000 
1 1 1   32   29   14 o   38.400   0.7743   38.250   1.1200   38.560   1.0700 -0.3048000 1.549000 
1 1 1   32   29   15 o   55.800   0.6115   55.310   0.8561   56.300   0.8735 -0.9924000 1.223000 
1 1 1   32   29   16 o   32.300   0.9324   31.980   1.3500   32.610   1.2860 -0.6361000 1.865000 
1 1 1   32   29   17 o   24.470   1.1670   25.210   1.6040   23.730   1.6940 1.484000 2.333000 
1 1 1   32   29   18 o   36.890   0.8258   37.250   1.1920   36.530   1.1440 0.7143000 1.652000 
1 1 1   32   29   19 o   37.030   0.8110   36.990   1.1160   37.060   1.1770 -0.7344000E-01 1.622000 
1 1 1   32   29   20 o   47.320   0.6746   46.290   0.9839   48.350   0.9230 -2.064000 1.349000 
1 1 1   32   29   21 o   40.680   0.7754   40.420   1.0590   40.940   1.1330 -0.5199000 1.551000 
1 1 1   32   29   22 o   15.300   1.9810   16.310   2.6740   14.280   2.9220 2.029000 3.961000 
1 1 1   32   29   23 o   16.660   1.8730   12.660   3.1840   20.650   1.9720 -7.990000 3.745000 
1 1 1   32   29   24 o   8.2380   2.3540   7.1190   3.3090   9.3570   3.3500 -2.238000 4.709000 
1 1 1   32   29   25 o   16.450   1.8060   16.480   2.7260   16.420   2.3700 0.6873000E-01 3.612000 
1 1 1   32   29   26 f   6.9050   2.1110   6.6680   2.9270   7.1410   3.0420 -0.4720000 4.221000 
1 1 1   32   29   27 o   27.560   1.0060   27.700   1.4470   27.420   1.3980 0.2786000 2.012000 
1 1 1   32   29   28 o   9.7810   2.1200   6.7670   2.9280   12.800   3.0660 -6.028000 4.240000 
1 1 1   32   29   29 o   8.9310   2.2930   10.090   3.3110   7.7730   3.1730 2.315000 4.586000 
1 1 1   32   29   30 o   7.9090   2.2850   8.4130   3.2410   7.4050   3.2200 1.008000 4.569000 
1 1 1   32   29   31 o   6.5950   2.1030   5.9300   2.7570   7.2600   3.1770 -1.330000 4.206000 
1 1 1   32   29   32 o   21.880   1.2930   24.570   1.6420   19.180   1.9980 5.385000 2.586000 
1 1 1   32   29   33 o   19.460   1.4260   19.610   2.0570   19.300   1.9750 0.3081000 2.852000 
1 1 1   32   29   34 o   14.920   2.0500   18.390   2.5690   11.440   3.1960 6.953000 4.101000 
1 1 1   32   29   35 o   25.720   1.0930   26.640   1.5370   24.790   1.5550 1.846000 2.186000 
1 1 1   32   29   36 o   28.280   0.9567   26.620   1.4530   29.930   1.2450 -3.310000 1.913000 
1 1 1   32   29   37 o   12.850   1.9370   8.2080   3.2070   17.480   2.1730 -9.277000 3.874000 
1 1 1   32   29   38 o   9.3350   2.4750   8.0880   3.3920   10.580   3.6050 -2.495000 4.950000 
1 1 1   32   29   39 o   10.520   2.5410   11.090   3.8220   9.9530   3.3480 1.134000 5.081000 
1 1 1   32   29   40 o   11.140   2.0870   7.9680   3.1830   14.310   2.7010 -6.339000 4.174000 
1 1 1   32   29   41 o   7.7220   2.2300   7.2700   3.1070   8.1730   3.2010 -0.9036000 4.461000 
1 1 1   32   29   42 o   7.7880   2.1730   6.7330   2.9330   8.8440   3.2070 -2.111000 4.346000 
1 1 1   32   29   43 o   10.130   2.2400   8.8650   3.2210   11.390   3.1130 -2.529000 4.480000 
1 1 1   32   30    0 o   12.120   3.2880   12.120   3.2880   12.120   3.2880 0.000000 0.000000 
1 1 1   32   30    1 f   28.990   1.0270   28.160   1.4920   29.820   1.4110 -1.651000 2.053000 
1 1 1   32   30    2 o   30.380   1.0330   30.740   1.3610   30.010   1.5540 0.7260000 2.066000 
1 1 1   32   30    3 o   36.140   0.8763   36.110   1.2350   36.180   1.2440 -0.6414000E-01 1.753000 
1 1 1   32   30    4 o   36.760   0.8499   36.270   1.1600   37.250   1.2420 -0.9881000 1.700000 
1 1 1   32   30    5 f   43.140   0.7422   43.270   1.0330   43.010   1.0660 0.2640000 1.484000 
1 1 1   32   30    6 o   48.000   0.6768   47.010   0.9606   49.000   0.9536 -1.986000 1.354000 
1 1 1   32   30    7 o   11.410   2.3600   11.040   3.3310   11.770   3.3440 -0.7334000 4.720000 
1 1 1   32   30    8 o   46.380   0.6978   46.860   0.9949   45.890   0.9786 0.9744000 1.396000 
1 1 1   32   30    9 o   30.010   1.0140   31.190   1.3750   28.840   1.4890 2.352000 2.027000 
1 1 1   32   30   10 o   50.830   0.6577   51.200   0.9471   50.470   0.9128 0.7302000 1.315000 
1 1 1   32   30   11 o   47.420   0.6932   47.750   0.9614   47.100   0.9990 0.6504000 1.386000 
1 1 1   32   30   12 o   22.290   1.3790   22.900   1.9440   21.680   1.9570 1.221000 2.759000 
1 1 1   32   30   13 o   62.200   0.5920   61.760   0.8518   62.630   0.8223 -0.8638000 1.184000 
1 1 1   32   30   14 o   47.110   0.6800   47.140   0.9458   47.090   0.9772 0.5100000E-01 1.360000 
1 1 1   32   30   15 o   10.690   2.4170   10.610   3.4160   10.770   3.4190 -0.1572000 4.834000 
1 1 1   32   30   16 o   13.980   2.0370   13.280   3.0220   14.680   2.7320 -1.399000 4.074000 
1 1 1   32   30   17 o   44.550   0.7087   45.760   0.9883   43.350   1.0160 2.412000 1.417000 
1 1 1   32   30   18 f   20.310   1.3880   19.640   1.9690   20.970   1.9560 -1.324000 2.775000 
1 1 1   32   30   19 o   29.500   0.9735   29.700   1.3580   29.300   1.3950 0.4000000 1.947000 
1 1 1   32   30   20 o   52.940   0.6258   53.150   0.8592   52.730   0.9101 0.4275000 1.252000 
1 1 1   32   30   21 o   19.170   1.5310   19.820   2.0670   18.520   2.2580 1.303000 3.061000 
1 1 1   32   30   22 o   32.630   0.9143   32.200   1.2900   33.070   1.2960 -0.8698000 1.829000 
1 1 1   32   30   23 o   34.080   0.9116   32.070   1.3530   36.090   1.2220 -4.023000 1.823000 
1 1 1   32   30   24 o   34.760   0.8658   34.980   1.2450   34.540   1.2040 0.4405000 1.732000 
1 1 1   32   30   25 o   10.570   2.2990   10.200   3.2660   10.950   3.2370 -0.7525000 4.599000 
1 1 1   32   30   26 o   30.360   0.9300   30.220   1.3610   30.510   1.2680 -0.2901000 1.860000 
1 1 1   32   30   27 o   9.7490   2.3830   9.4420   3.3650   10.060   3.3750 -0.6126000 4.766000 
1 1 1   32   30   28 o   12.700   2.2060   11.620   3.2390   13.780   2.9960 -2.167000 4.412000 
1 1 1   32   30   29 o   21.370   1.4450   23.690   1.9640   19.060   2.1210 4.623000 2.890000 
1 1 1   32   30   30 o   17.330   1.5800   16.910   2.3200   17.750   2.1440 -0.8397000 3.159000 
1 1 1   32   30   31 o   20.320   1.3530   21.660   1.7810   18.990   2.0390 2.663000 2.707000 
1 1 1   32   30   32 o   22.700   1.2250   23.050   1.7460   22.360   1.7200 0.6836000 2.451000 
1 1 1   32   30   33 o   13.530   2.0760   18.480   2.4060   8.5750   3.3830 9.901000 4.151000 
1 1 1   32   30   34 o   6.3060   2.0050   7.0540   3.0480   5.5580   2.6050 1.496000 4.009000 
1 1 1   32   30   35 o   18.510   1.3960   18.600   1.9080   18.410   2.0370 0.1824000 2.791000 
1 1 1   32   30   36 o   32.600   0.8552   31.570   1.2110   33.620   1.2080 -2.050000 1.710000 
1 1 1   32   30   37 o   12.640   2.3310   14.980   2.7980   10.300   3.7290 4.681000 4.662000 
1 1 1   32   30   38 o   7.8060   2.3270   8.6980   3.5540   6.9140   3.0050 1.784000 4.655000 
1 1 1   32   30   39 o   6.0430   1.9680   6.5510   2.9380   5.5360   2.6190 1.014000 3.936000 
1 1 1   32   30   40 o   7.7240   2.1850   7.7810   3.1180   7.6680   3.0600 0.1128000 4.369000 
1 1 1   32   30   41 o   14.020   1.8610   12.210   2.9410   15.820   2.2830 -3.616000 3.723000 
1 1 1   32   30   42 o   10.730   2.0890   8.4000   3.1050   13.060   2.7970 -4.656000 4.179000 
1 1 1   32   31    0 o   8.1910   3.2370   8.1910   3.2370   8.1910   3.2370 0.000000 0.000000 
1 1 1   32   31    1 o   29.450   1.0580   28.280   1.5510   30.620   1.4410 -2.348000 2.117000 
1 1 1   32   31    2 o   28.400   1.1330   27.820   1.6310   28.990   1.5730 -1.165000 2.266000 
1 1 1   32   31    3 o   34.700   0.9096   34.670   1.3020   34.730   1.2710 -0.5285000E-01 1.819000 
1 1 1   32   31    4 o   33.910   0.9172   35.330   1.2470   32.490   1.3450 2.835000 1.834000 
1 1 1   32   31    5 o   13.840   2.0950   13.750   2.9820   13.940   2.9430 -0.1945000 4.190000 
1 1 1   32   31    6 o   34.530   0.9319   35.710   1.2780   33.350   1.3560 2.359000 1.864000 
1 1 1   32   31    7 o   32.620   0.9458   31.660   1.3710   33.580   1.3030 -1.917000 1.892000 
1 1 1   32   31    8 o   22.690   1.4240   24.810   1.7670   20.570   2.2340 4.243000 2.848000 
1 1 1   32   31    9 o   20.500   1.4700   21.070   2.0050   19.920   2.1490 1.145000 2.940000 
1 1 1   32   31   10 o   48.290   0.7061   47.870   0.9897   48.720   1.0070 -0.8511000 1.412000 
1 1 1   32   31   11 o   64.400   0.5978   65.320   0.8396   63.470   0.8513 1.842000 1.196000 
1 1 1   32   31   12 o   10.780   2.3730   11.670   3.3150   9.8810   3.3970 1.789000 4.747000 
1 1 1   32   31   13 o   41.980   0.7499   41.370   1.0570   42.590   1.0650 -1.221000 1.500000 
1 1 1   32   31   14 o   33.970   0.8606   33.580   1.2260   34.360   1.2080 -0.7733000 1.721000 
1 1 1   32   31   15 o   16.780   1.8400   17.200   2.5350   16.360   2.6680 0.8444000 3.680000 
1 1 1   32   31   16 o   27.210   1.1340   27.480   1.5840   26.940   1.6240 0.5380000 2.268000 
1 1 1   32   31   17 o   40.640   0.7421   41.300   1.0250   39.970   1.0740 1.335000 1.484000 
1 1 1   32   31   18 o   16.580   1.8240   17.370   2.4550   15.780   2.6970 1.597000 3.647000 
1 1 1   32   31   19 o   47.330   0.6831   48.640   0.9515   46.020   0.9804 2.614000 1.366000 
1 1 1   32   31   20 o   72.010   0.5770   72.460   0.8221   71.550   0.8099 0.9109000 1.154000 
1 1 1   32   31   21 o   32.370   1.0010   32.700   1.3300   32.030   1.4960 0.6720000 2.001000 
1 1 1   32   31   22 o   16.790   1.7440   17.030   2.4650   16.540   2.4670 0.4836000 3.488000 
1 1 1   32   31   23 o   40.610   0.7471   41.700   1.0490   39.520   1.0640 2.182000 1.494000 
1 1 1   32   31   24 o   32.820   0.8344   32.150   1.1840   33.490   1.1760 -1.341000 1.669000 
1 1 1   32   31   25 o   14.630   1.9830   16.650   2.4390   12.600   3.1280 4.052000 3.967000 
1 1 1   32   31   26 o   19.170   1.4790   18.230   2.1940   20.110   1.9830 -1.883000 2.958000 
1 1 1   32   31   27 o   11.630   2.0960   14.440   2.6690   8.8280   3.2330 5.613000 4.192000 
1 1 1   32   31   28 o   9.6170   2.4030   8.0290   3.2640   11.210   3.5290 -3.176000 4.807000 
1 1 1   32   31   29 o   9.2270   2.3490   9.7070   3.3830   8.7480   3.2610 0.9596000 4.698000 
1 1 1   32   31   30 o   27.480   1.0330   27.880   1.4180   27.070   1.5030 0.8179000 2.066000 
1 1 1   32   31   31 o   21.980   1.3710   25.310   1.7440   18.640   2.1180 6.677000 2.743000 
1 1 1   32   31   32 o   9.2770   2.2960   7.9930   3.2800   10.560   3.2140 -2.567000 4.592000 
1 1 1   32   31   33 o   10.570   2.2400   11.700   3.0990   9.4320   3.2340 2.269000 4.479000 
1 1 1   32   31   34 o   14.120   1.9180   13.240   2.8720   14.990   2.5420 -1.754000 3.836000 
1 1 1   32   31   35 o   21.760   1.2040   20.320   1.8080   23.190   1.5920 -2.868000 2.409000 
1 1 1   32   31   36 o   16.100   1.9270   14.710   3.0980   17.490   2.2950 -2.782000 3.855000 
1 1 1   32   31   37 o   9.2930   1.9610   4.4100   2.1960   14.180   3.2490 -9.766000 3.922000 
1 1 1   32   31   38 o   20.790   1.4980   24.200   1.9900   17.380   2.2400 6.820000 2.996000 
1 1 1   32   31   39 o   6.0260   1.9360   5.6850   2.6600   6.3670   2.8150 -0.6817000 3.873000 
1 1 1   32   31   40 o   19.320   1.4010   17.920   2.1220   20.720   1.8310 -2.799000 2.803000 
1 1 1   32   31   41 o   8.1650   2.1560   6.2560   2.8340   10.070   3.2500 -3.818000 4.312000 
1 1 1   32   31   42 o   11.770   2.3620   9.3230   3.4870   14.230   3.1870 -4.903000 4.724000 
1 1 1   32   32    0 o   18.300   3.6500   18.300   3.6500   18.300   3.6500 0.000000 0.000000 
1 1 1   32   32    1 o   57.010   0.9030   57.010   0.9030   57.010   0.9030 0.000000 0.000000 
1 1 1   32   32    2 o   34.170   1.2340   34.170   1.2340   34.170   1.2340 0.000000 0.000000 
1 1 1   32   32    3 o   13.470   3.1700   13.470   3.1700   13.470   3.1700 0.000000 0.000000 
1 1 1   32   32    4 o   20.900   2.1380   20.900   2.1380   20.900   2.1380 0.000000 0.000000 
1 1 1   32   32    5 o   13.120   3.2510   13.120   3.2510   13.120   3.2510 0.000000 0.000000 
1 1 1   32   32    6 o   51.110   0.9444   51.110   0.9444   51.110   0.9444 0.000000 0.000000 
1 1 1   32   32    7 o   22.850   1.9800   22.850   1.9800   22.850   1.9800 0.000000 0.000000 
1 1 1   32   32    8 o   6.0710   2.8150   6.0710   2.8150   6.0710   2.8150 0.000000 0.000000 
1 1 1   32   32    9 o   31.020   1.4660   31.020   1.4660   31.020   1.4660 0.000000 0.000000 
1 1 1   32   32   10 o   12.550   3.4150   12.550   3.4150   12.550   3.4150 0.000000 0.000000 
1 1 1   32   32   11 o   34.140   1.3050   34.140   1.3050   34.140   1.3050 0.000000 0.000000 
1 1 1   32   32   12 o   23.560   1.7780   23.560   1.7780   23.560   1.7780 0.000000 0.000000 
1 1 1   32   32   13 o   15.020   2.8440   15.020   2.8440   15.020   2.8440 0.000000 0.000000 
1 1 1   32   32   14 o   14.420   3.0230   14.420   3.0230   14.420   3.0230 0.000000 0.000000 
1 1 1   32   32   15 o   64.030   0.8153   64.030   0.8153   64.030   0.8153 0.000000 0.000000 
1 1 1   32   32   16 o   43.720   0.9980   43.720   0.9980   43.720   0.9980 0.000000 0.000000 
1 1 1   32   32   17 o   13.210   3.0820   13.210   3.0820   13.210   3.0820 0.000000 0.000000 
1 1 1   32   32   18 o   49.600   0.9213   49.600   0.9213   49.600   0.9213 0.000000 0.000000 
1 1 1   32   32   19 o   8.0880   3.2780   8.0880   3.2780   8.0880   3.2780 0.000000 0.000000 
1 1 1   32   32   20 o   95.180   0.8184   95.180   0.8184   95.180   0.8184 0.000000 0.000000 
1 1 1   32   32   21 f   27.410   1.5070   27.410   1.5070   27.410   1.5070 0.000000 0.000000 
1 1 1   32   32   22 o   15.740   2.5790   15.740   2.5790   15.740   2.5790 0.000000 0.000000 
1 1 1   32   32   23 o   23.550   1.6920   23.550   1.6920   23.550   1.6920 0.000000 0.000000 
1 1 1   32   32   24 o   16.230   2.4840   16.230   2.4840   16.230   2.4840 0.000000 0.000000 
1 1 1   32   32   25 o   8.9410   3.2490   8.9410   3.2490   8.9410   3.2490 0.000000 0.000000 
1 1 1   32   32   26 o   13.960   2.6670   13.960   2.6670   13.960   2.6670 0.000000 0.000000 
1 1 1   32   32   27 o   35.460   1.1860   35.460   1.1860   35.460   1.1860 0.000000 0.000000 
1 1 1   32   32   28 o   15.300   2.6550   15.300   2.6550   15.300   2.6550 0.000000 0.000000 
1 1 1   32   32   29 o   10.240   3.2290   10.240   3.2290   10.240   3.2290 0.000000 0.000000 
1 1 1   32   32   30 o   26.930   1.4550   26.930   1.4550   26.930   1.4550 0.000000 0.000000 
1 1 1   32   32   31 o   18.340   2.3620   18.340   2.3620   18.340   2.3620 0.000000 0.000000 
1 1 1   32   32   32 o   16.610   2.2680   16.610   2.2680   16.610   2.2680 0.000000 0.000000 
1 1 1   32   32   33 o   7.7470   3.0970   7.7470   3.0970   7.7470   3.0970 0.000000 0.000000 
1 1 1   32   32   34 o   23.670   1.6930   23.670   1.6930   23.670   1.6930 0.000000 0.000000 
1 1 1   32   32   35 o   22.770   2.1090   22.770   2.1090   22.770   2.1090 0.000000 0.000000 
1 1 1   32   32   36 o   14.260   3.0560   14.260   3.0560   14.260   3.0560 0.000000 0.000000 
1 1 1   32   32   37 o   4.5960   2.2760   4.5960   2.2760   4.5960   2.2760 0.000000 0.000000 
1 1 1   32   32   38 o   6.6230   2.9170   6.6230   2.9170   6.6230   2.9170 0.000000 0.000000 
1 1 1   32   32   39 o   9.5080   3.2590   9.5080   3.2590   9.5080   3.2590 0.000000 0.000000 
1 1 1   32   32   40 o   14.900   2.5970   14.900   2.5970   14.900   2.5970 0.000000 0.000000 
1 1 1   32   32   41 f   7.4680   3.2290   7.4680   3.2290   7.4680   3.2290 0.000000 0.000000 
1 1 1   33    0    0 o   35.550   1.6050   35.550   1.6050   35.550   1.6050 0.000000 0.000000 
1 1 1   33    0    1 o   42.150   0.9552   42.150   0.9552   42.150   0.9552 0.000000 0.000000 
1 1 1   33    0    2 o   64.010   0.7627   64.010   0.7627   64.010   0.7627 0.000000 0.000000 
1 1 1   33    0    3 o   69.410   0.7594   69.410   0.7594   69.410   0.7594 0.000000 0.000000 
1 1 1   33    0    4 o   13.470   2.8260   13.470   2.8260   13.470   2.8260 0.000000 0.000000 
1 1 1   33    0    5 o   84.260   0.7541   84.260   0.7541   84.260   0.7541 0.000000 0.000000 
1 1 1   33    0    6 o  174.300   1.1590  174.300   1.1590  174.300   1.1590 0.000000 0.000000 
1 1 1   33    0    7 o   86.370   0.7526   86.370   0.7526   86.370   0.7526 0.000000 0.000000 
1 1 1   33    0    8 o   42.900   0.9431   42.900   0.9431   42.900   0.9431 0.000000 0.000000 
1 1 1   33    0    9 o   13.960   2.6970   13.960   2.6970   13.960   2.6970 0.000000 0.000000 
1 1 1   33    0   10 o   46.530   0.8906   46.530   0.8906   46.530   0.8906 0.000000 0.000000 
1 1 1   33    0   11 o   74.680   0.7409   74.680   0.7409   74.680   0.7409 0.000000 0.000000 
1 1 1   33    0   12 o   25.230   1.3980   25.230   1.3980   25.230   1.3980 0.000000 0.000000 
1 1 1   33    0   13 o   49.740   0.8280   49.740   0.8280   49.740   0.8280 0.000000 0.000000 
1 1 1   33    0   14 o   81.280   0.7363   81.280   0.7363   81.280   0.7363 0.000000 0.000000 
1 1 1   33    0   15 o   38.190   0.9721   38.190   0.9721   38.190   0.9721 0.000000 0.000000 
1 1 1   33    0   16 o   7.7580   3.0260   7.7580   3.0260   7.7580   3.0260 0.000000 0.000000 
1 1 1   33    0   17 o   22.910   1.4390   22.910   1.4390   22.910   1.4390 0.000000 0.000000 
1 1 1   33    0   18 o   87.330   0.7331   87.330   0.7331   87.330   0.7331 0.000000 0.000000 
1 1 1   33    0   19 o   43.110   0.8751   43.110   0.8751   43.110   0.8751 0.000000 0.000000 
1 1 1   33    0   20 o   28.760   1.1940   28.760   1.1940   28.760   1.1940 0.000000 0.000000 
1 1 1   33    0   21 o   24.060   1.4250   24.060   1.4250   24.060   1.4250 0.000000 0.000000 
1 1 1   33    0   22 o   95.860   0.7583   95.860   0.7583   95.860   0.7583 0.000000 0.000000 
1 1 1   33    0   23 o  113.500   0.8320  113.500   0.8320  113.500   0.8320 0.000000 0.000000 
1 1 1   33    0   24 o   37.720   0.9411   37.720   0.9411   37.720   0.9411 0.000000 0.000000 
1 1 1   33    0   25 o   20.900   1.6530   20.900   1.6530   20.900   1.6530 0.000000 0.000000 
1 1 1   33    0   26 o   47.850   1.0970   47.850   1.0970   47.850   1.0970 0.000000 0.000000 
1 1 1   33    0   27 f   70.820   0.7328   70.820   0.7328   70.820   0.7328 0.000000 0.000000 
1 1 1   33    0   28 o   17.800   2.0260   17.800   2.0260   17.800   2.0260 0.000000 0.000000 
1 1 1   33    0   29 o   16.110   2.2120   16.110   2.2120   16.110   2.2120 0.000000 0.000000 
1 1 1   33    0   30 f   21.570   1.6920   21.570   1.6920   21.570   1.6920 0.000000 0.000000 
1 1 1   33    0   31 o   12.240   3.0110   12.240   3.0110   12.240   3.0110 0.000000 0.000000 
1 1 1   33    0   32 o   21.600   1.7110   21.600   1.7110   21.600   1.7110 0.000000 0.000000 
1 1 1   33    0   33 o   25.760   1.4980   25.760   1.4980   25.760   1.4980 0.000000 0.000000 
1 1 1   33    0   34 o   17.340   2.1720   17.340   2.1720   17.340   2.1720 0.000000 0.000000 
1 1 1   33    0   35 o   15.830   2.4720   15.830   2.4720   15.830   2.4720 0.000000 0.000000 
1 1 1   33    0   36 o   12.790   2.8660   12.790   2.8660   12.790   2.8660 0.000000 0.000000 
1 1 1   33    0   37 o   40.330   1.0240   40.330   1.0240   40.330   1.0240 0.000000 0.000000 
1 1 1   33    0   38 o   5.5560   2.6020   5.5560   2.6020   5.5560   2.6020 0.000000 0.000000 
1 1 1   33    0   39 o   55.010   0.8276   55.010   0.8276   55.010   0.8276 0.000000 0.000000 
1 1 1   33    0   40 o   9.4070   3.3750   9.4070   3.3750   9.4070   3.3750 0.000000 0.000000 
1 1 1   33    0   41 o   12.660   2.8100   12.660   2.8100   12.660   2.8100 0.000000 0.000000 
1 1 1   33    0   42 o   15.910   2.2410   15.910   2.2410   15.910   2.2410 0.000000 0.000000 
1 1 1   33    0   43 o   5.6460   2.6010   5.6460   2.6010   5.6460   2.6010 0.000000 0.000000 
1 1 1   33    0   44 f   10.990   2.9860   10.990   2.9860   10.990   2.9860 0.000000 0.000000 
1 1 1   33    0   45 o   15.760   2.0800   15.760   2.0800   15.760   2.0800 0.000000 0.000000 
1 1 1   33    0   46 o   23.340   1.6110   23.340   1.6110   23.340   1.6110 0.000000 0.000000 
1 1 1   33    0   47 f   7.5770   2.9720   7.5770   2.9720   7.5770   2.9720 0.000000 0.000000 
1 1 1   33    0   48 o   20.990   1.5210   20.990   1.5210   20.990   1.5210 0.000000 0.000000 
1 1 1   33    0   49 o   5.4960   2.5720   5.4960   2.5720   5.4960   2.5720 0.000000 0.000000 
1 1 1   33    0   50 o   5.0330   2.3890   5.0330   2.3890   5.0330   2.3890 0.000000 0.000000 
1 1 1   33    0   51 o   8.3680   2.8990   8.3680   2.8990   8.3680   2.8990 0.000000 0.000000 
1 1 1   33    0   52 o   12.550   2.3430   12.550   2.3430   12.550   2.3430 0.000000 0.000000 
1 1 1   33    0   53 f   10.530   2.9010   10.530   2.9010   10.530   2.9010 0.000000 0.000000 
1 1 1   33    1    0 o   5.3390   2.5300   5.3390   2.5300   5.3390   2.5300 0.000000 0.000000 
1 1 1   33    1    1 f   22.330   1.1970   21.670   1.6940   23.000   1.6930 -1.331000 2.395000 
1 1 1   33    1    2 o   78.960   0.5274   79.550   0.7503   78.370   0.7415 1.179000 1.055000 
1 1 1   33    1    3 o   83.590   0.5333   83.960   0.7545   83.220   0.7540 0.7383000 1.067000 
1 1 1   33    1    4 o   15.560   1.7030   15.630   2.4560   15.480   2.3590 0.1499000 3.405000 
1 1 1   33    1    5 o   71.610   0.5317   70.870   0.7457   72.350   0.7583 -1.484000 1.063000 
1 1 1   33    1    6 o  149.900   0.7224  150.300   1.0240  149.500   1.0200 0.8121000 1.445000 
1 1 1   33    1    7 o   62.700   0.5419   62.810   0.7650   62.590   0.7677 0.2224000 1.084000 
1 1 1   33    1    8 o   96.320   0.5492   96.390   0.7718   96.260   0.7817 0.1250000 1.098000 
1 1 1   33    1    9 o   39.970   0.6925   39.680   0.9760   40.260   0.9827 -0.5775000 1.385000 
1 1 1   33    1   10 o   52.970   0.5826   53.340   0.8243   52.590   0.8235 0.7452000 1.165000 
1 1 1   33    1   11 o   94.350   0.5448   94.380   0.7736   94.320   0.7674 0.5789000E-01 1.090000 
1 1 1   33    1   12 o  101.100   0.5585  101.300   0.7857  101.000   0.7940 0.2905000 1.117000 
1 1 1   33    1   13 o   33.970   0.7793   34.950   1.0300   32.990   1.1690 1.962000 1.559000 
1 1 1   33    1   14 o   55.980   0.5544   56.000   0.7654   55.970   0.8023 0.2884000E-01 1.109000 
1 1 1   33    1   15 o   9.9180   2.1520   12.450   3.0640   7.3890   3.0230 5.058000 4.304000 
1 1 1   33    1   16 o   35.210   0.7337   35.440   1.0300   34.980   1.0450 0.4559000 1.467000 
1 1 1   33    1   17 o   47.000   0.5778   47.290   0.8152   46.710   0.8191 0.5734000 1.156000 
1 1 1   33    1   18 o   58.660   0.5217   59.170   0.7295   58.160   0.7461 1.001000 1.043000 
1 1 1   33    1   19 o   50.720   0.5574   50.860   0.8013   50.580   0.7749 0.2808000 1.115000 
1 1 1   33    1   20 o   40.570   0.6262   39.720   0.8888   41.420   0.8824 -1.705000 1.252000 
1 1 1   33    1   21 o   14.050   1.7350   14.160   2.4520   13.940   2.4570 0.2171000 3.471000 
1 1 1   33    1   22 o   66.410   0.5145   66.690   0.7338   66.120   0.7213 0.5727000 1.029000 
1 1 1   33    1   23 o   98.790   0.5440   98.060   0.7626   99.520   0.7761 -1.464000 1.088000 
1 1 1   33    1   24 o   32.510   0.7706   31.830   1.0980   33.190   1.0810 -1.361000 1.541000 
1 1 1   33    1   25 o   52.920   0.5465   53.040   0.7776   52.800   0.7681 0.2422000 1.093000 
1 1 1   33    1   26 o   40.970   0.7556   42.610   1.0440   39.340   1.0930 3.264000 1.511000 
1 1 1   33    1   27 o   22.720   1.1090   23.300   1.5180   22.140   1.6190 1.162000 2.219000 
1 1 1   33    1   28 o   59.240   0.5400   58.680   0.7715   59.800   0.7557 -1.121000 1.080000 
1 1 1   33    1   29 o   13.630   1.9450   13.530   2.7470   13.720   2.7540 -0.1924000 3.890000 
1 1 1   33    1   30 o   30.600   0.8732   30.640   1.2150   30.560   1.2550 0.7899000E-01 1.746000 
1 1 1   33    1   31 o   20.400   1.2710   20.280   1.8080   20.530   1.7890 -0.2493000 2.543000 
1 1 1   33    1   32 o   15.670   1.6940   16.710   2.1920   14.630   2.5830 2.085000 3.388000 
1 1 1   33    1   33 o   19.900   1.3470   20.290   1.8450   19.510   1.9640 0.7793000 2.695000 
1 1 1   33    1   34 o   58.720   0.5644   59.330   0.7983   58.100   0.7980 1.228000 1.129000 
1 1 1   33    1   35 o   51.560   0.6117   51.330   0.8756   51.780   0.8544 -0.4438000 1.223000 
1 1 1   33    1   36 o   48.370   0.6228   48.840   0.8635   47.900   0.8978 0.9332000 1.246000 
1 1 1   33    1   37 o   27.690   1.0120   27.680   1.4410   27.710   1.4200 -0.3498000E-01 2.023000 
1 1 1   33    1   38 o   10.820   2.1560   9.3070   3.1960   12.340   2.8940 -3.034000 4.312000 
1 1 1   33    1   39 o   52.060   0.6032   52.400   0.8497   51.720   0.8564 0.6825000 1.206000 
1 1 1   33    1   40 o   17.160   1.5110   15.940   2.2680   18.390   1.9970 -2.448000 3.022000 
1 1 1   33    1   41 o   36.810   0.7323   36.650   1.0430   36.970   1.0280 -0.3196000 1.465000 
1 1 1   33    1   42 o   8.8540   2.2290   9.0210   3.1650   8.6870   3.1400 0.3340000 4.459000 
1 1 1   33    1   43 o   10.130   2.1590   9.7250   3.0860   10.530   3.0180 -0.8008000 4.317000 
1 1 1   33    1   44 o   8.2890   2.1160   9.4820   3.0850   7.0950   2.8980 2.388000 4.233000 
1 1 1   33    1   45 o   16.250   1.4650   15.430   2.1600   17.080   1.9810 -1.646000 2.931000 
1 1 1   33    1   46 o   18.640   1.8490   14.230   3.3160   23.060   1.6390 -8.831000 3.699000 
1 1 1   33    1   47 o   9.4560   2.1480   9.6980   3.0180   9.2140   3.0580 0.4838000 4.297000 
1 1 1   33    1   48 o   17.300   1.3430   18.520   1.7610   16.070   2.0270 2.440000 2.685000 
1 1 1   33    1   49 o   6.1930   1.9110   7.5370   3.0660   4.8500   2.2810 2.687000 3.821000 
1 1 1   33    1   50 o   11.390   2.0600   12.230   3.0680   10.560   2.7510 1.671000 4.121000 
1 1 1   33    1   51 o   8.7770   2.1180   8.9710   3.0090   8.5830   2.9800 0.3878000 4.235000 
1 1 1   33    1   52 o   14.800   1.4950   15.450   1.8860   14.160   2.3210 1.294000 2.991000 
1 1 1   33    1   53 o   9.6300   2.0200   8.4120   2.8320   10.850   2.8820 -2.435000 4.040000 
1 1 1   33    2    0 o   69.320   0.7554   69.320   0.7554   69.320   0.7554 0.000000 0.000000 
1 1 1   33    2    1 o   56.450   0.5740   56.630   0.8164   56.260   0.8070 0.3687000 1.148000 
1 1 1   33    2    2 o   51.690   0.5993   52.560   0.8342   50.820   0.8606 1.743000 1.199000 
1 1 1   33    2    3 o  100.700   0.5660  100.400   0.7997  101.100   0.8012 -0.6678000 1.132000 
1 1 1   33    2    4 o   13.530   1.9400   13.690   2.7360   13.360   2.7520 0.3256000 3.881000 
1 1 1   33    2    5 o   69.040   0.5313   68.610   0.7569   69.470   0.7459 -0.8581000 1.063000 
1 1 1   33    2    6 o  148.900   0.7175  149.200   1.0170  148.600   1.0130 0.6075000 1.435000 
1 1 1   33    2    7 o   45.750   0.6315   45.730   0.8960   45.770   0.8902 -0.3421000E-01 1.263000 
1 1 1   33    2    8 o   94.330   0.5414   94.930   0.7684   93.720   0.7627 1.205000 1.083000 
1 1 1   33    2    9 o   44.230   0.6271   44.270   0.8930   44.190   0.8808 0.8008000E-01 1.254000 
1 1 1   33    2   10 o   73.460   0.5225   73.310   0.7370   73.610   0.7409 -0.2974000 1.045000 
1 1 1   33    2   11 o   36.010   0.7720   35.980   1.0920   36.040   1.0910 -0.6038000E-01 1.544000 
1 1 1   33    2   12 o   57.610   0.5611   57.700   0.7959   57.520   0.7912 0.1824000 1.122000 
1 1 1   33    2   13 o   20.990   1.2470   22.920   1.5530   19.060   1.9520 3.863000 2.494000 
1 1 1   33    2   14 o   73.810   0.6041   72.520   0.8657   75.100   0.8429 -2.580000 1.208000 
1 1 1   33    2   15 o   67.350   0.5157   67.620   0.7208   67.080   0.7377 0.5413000 1.031000 
1 1 1   33    2   16 o   44.030   0.6234   43.910   0.9061   44.140   0.8563 -0.2211000 1.247000 
1 1 1   33    2   17 o   86.770   0.5210   87.300   0.7379   86.240   0.7357 1.056000 1.042000 
1 1 1   33    2   18 o   56.520   0.5355   57.030   0.7404   56.000   0.7738 1.027000 1.071000 
1 1 1   33    2   19 o   46.830   0.5712   46.510   0.7895   47.160   0.8257 -0.6440000 1.142000 
1 1 1   33    2   20 o   65.270   0.5107   65.770   0.7199   64.780   0.7246 0.9895000 1.021000 
1 1 1   33    2   21 f   52.740   0.5404   52.810   0.7583   52.670   0.7702 0.1371000 1.081000 
1 1 1   33    2   22 o   52.900   0.6012   53.430   0.7791   52.370   0.9158 1.060000 1.202000 
1 1 1   33    2   23 o   50.790   0.6016   49.850   0.9050   51.730   0.7929 -1.881000 1.203000 
1 1 1   33    2   24 o   50.360   0.5605   51.110   0.7752   49.610   0.8097 1.503000 1.121000 
1 1 1   33    2   25 o   72.970   0.5164   73.750   0.7256   72.190   0.7349 1.564000 1.033000 
1 1 1   33    2   26 o   62.970   0.5660   63.830   0.7402   62.110   0.8565 1.720000 1.132000 
1 1 1   33    2   27 o   14.310   1.8020   15.980   2.2610   12.640   2.8070 3.334000 3.604000 
1 1 1   33    2   28 o   22.840   1.1190   23.760   1.4950   21.920   1.6640 1.843000 2.238000 
1 1 1   33    2   29 o   14.350   1.8190   13.430   2.7370   15.260   2.3970 -1.833000 3.638000 
1 1 1   33    2   30 o   19.010   1.3660   18.940   1.9210   19.070   1.9420 -0.1310000 2.732000 
1 1 1   33    2   31 o   30.580   0.8740   30.510   1.2310   30.640   1.2410 -0.1295000 1.748000 
1 1 1   33    2   32 o   40.310   0.7814   42.220   1.0510   38.400   1.1570 3.820000 1.563000 
1 1 1   33    2   33 o   12.680   2.0350   10.730   3.1260   14.620   2.6070 -3.891000 4.070000 
1 1 1   33    2   34 o   43.870   0.6539   44.440   0.9160   43.300   0.9333 1.138000 1.308000 
1 1 1   33    2   35 o   60.540   0.5687   60.920   0.8017   60.150   0.8069 0.7666000 1.137000 
1 1 1   33    2   36 o   74.830   0.5405   74.980   0.7650   74.680   0.7637 0.3050000 1.081000 
1 1 1   33    2   37 o   22.280   1.2100   23.390   1.5980   21.180   1.8180 2.208000 2.420000 
1 1 1   33    2   38 o   29.050   0.9231   29.290   1.2960   28.800   1.3140 0.4889000 1.846000 
1 1 1   33    2   39 o   28.620   0.9593   29.460   1.3000   27.770   1.4110 1.689000 1.919000 
1 1 1   33    2   40 o   8.5900   2.1220   10.500   3.0960   6.6800   2.9020 3.820000 4.243000 
1 1 1   33    2   41 o   55.860   0.5616   55.500   0.7903   56.210   0.7983 -0.7023000 1.123000 
1 1 1   33    2   42 o   24.560   1.0400   24.060   1.5000   25.050   1.4400 -0.9943000 2.079000 
1 1 1   33    2   43 o   8.5220   1.9900   11.210   2.9650   5.8310   2.6540 5.381000 3.980000 
1 1 1   33    2   44 o   41.030   0.6450   41.420   0.8951   40.650   0.9288 0.7673000 1.290000 
1 1 1   33    2   45 o   10.500   2.0930   10.570   2.9150   10.430   3.0030 0.1441000 4.186000 
1 1 1   33    2   46 o   22.280   1.7610   14.030   3.2360   30.520   1.3870 -16.49000 3.521000 
1 1 1   33    2   47 o   12.040   1.8620   12.580   2.6490   11.490   2.6180 1.091000 3.724000 
1 1 1   33    2   48 o   7.4250   2.0090   8.4780   2.9930   6.3730   2.6800 2.105000 4.017000 
1 1 1   33    2   49 o   6.1590   1.8660   5.6170   2.5590   6.7020   2.7170 -1.085000 3.732000 
1 1 1   33    2   50 o   10.740   2.1050   7.5020   3.1760   13.990   2.7640 -6.486000 4.210000 
1 1 1   33    2   51 o   6.6680   1.9760   5.9860   2.6570   7.3500   2.9250 -1.364000 3.952000 
1 1 1   33    2   52 o   15.790   1.4110   16.300   1.9290   15.290   2.0610 1.011000 2.823000 
1 1 1   33    2   53 o   8.1590   2.0640   6.9560   2.8140   9.3610   3.0210 -2.404000 4.129000 
1 1 1   33    3    0 o   11.270   3.1780   11.270   3.1780   11.270   3.1780 0.000000 0.000000 
1 1 1   33    3    1 o   82.800   0.5341   83.260   0.7587   82.340   0.7519 0.9168000 1.068000 
1 1 1   33    3    2 o   82.280   0.5327   82.120   0.7515   82.440   0.7552 -0.3254000 1.065000 
1 1 1   33    3    3 o   79.900   0.5369   79.690   0.7638   80.100   0.7548 -0.4064000 1.074000 
1 1 1   33    3    4 o   14.460   1.8770   13.310   2.7980   15.600   2.5020 -2.290000 3.754000 
1 1 1   33    3    5 o   72.020   0.5295   71.930   0.7448   72.110   0.7527 -0.1808000 1.059000 
1 1 1   33    3    6 o   77.890   0.5274   78.460   0.7472   77.330   0.7446 1.126000 1.055000 
1 1 1   33    3    7 o   79.630   0.5205   79.500   0.7351   79.760   0.7369 -0.2534000 1.041000 
1 1 1   33    3    8 o   91.490   0.5345   91.480   0.7547   91.490   0.7570 -0.1464000E-01 1.069000 
1 1 1   33    3    9 o   98.100   0.5551   98.240   0.7834   97.950   0.7867 0.2905000 1.110000 
1 1 1   33    3   10 o   38.140   0.7358   37.750   1.0510   38.530   1.0300 -0.7814000 1.472000 
1 1 1   33    3   11 o  127.800   0.6424  128.800   0.9139  126.800   0.9030 1.981000 1.285000 
1 1 1   33    3   12 o   54.850   0.5702   54.700   0.8143   55.000   0.7983 -0.2952000 1.140000 
1 1 1   33    3   13 o  118.300   0.6055  118.000   0.8573  118.600   0.8554 -0.6131000 1.211000 
1 1 1   33    3   14 o   76.000   0.6817   72.330   0.8431   79.680   1.0720 -7.344000 1.363000 
1 1 1   33    3   15 o   90.060   0.5264   89.440   0.7390   90.690   0.7497 -1.250000 1.053000 
1 1 1   33    3   16 o   29.660   0.8235   29.460   1.1860   29.860   1.1430 -0.3985000 1.647000 
1 1 1   33    3   17 o   85.070   0.5176   84.250   0.7305   85.880   0.7335 -1.626000 1.035000 
1 1 1   33    3   18 o   42.340   0.6210   42.220   0.8973   42.450   0.8588 -0.2264000 1.242000 
1 1 1   33    3   19 o   58.060   0.5169   57.800   0.7276   58.330   0.7344 -0.5213000 1.034000 
1 1 1   33    3   20 o   59.570   0.5195   59.330   0.7309   59.800   0.7384 -0.4709000 1.039000 
1 1 1   33    3   21 o   76.570   0.5504   76.220   0.7184   76.920   0.8341 -0.6993000 1.101000 
1 1 1   33    3   22 o   34.260   0.7978   34.890   1.1770   33.620   1.0770 1.272000 1.596000 
1 1 1   33    3   23 f   66.160   0.5110   66.380   0.7165   65.940   0.7288 0.4350000 1.022000 
1 1 1   33    3   24 o   24.560   1.0070   24.590   1.4070   24.540   1.4400 0.5208000E-01 2.013000 
1 1 1   33    3   25 o   95.230   0.5418   94.830   0.7613   95.620   0.7711 -0.7892000 1.084000 
1 1 1   33    3   26 o  107.400   0.5742  107.800   0.8126  106.900   0.8116 0.9737000 1.148000 
1 1 1   33    3   27 o   45.500   0.6279   45.150   0.8694   45.850   0.9062 -0.7034000 1.256000 
1 1 1   33    3   28 o   49.030   0.5920   50.200   0.8204   47.870   0.8537 2.325000 1.184000 
1 1 1   33    3   29 o   38.590   0.7019   38.740   0.9831   38.440   1.0020 0.3015000 1.404000 
1 1 1   33    3   30 o   17.260   1.5020   17.190   2.1270   17.340   2.1230 -0.1498000 3.005000 
1 1 1   33    3   31 o   22.690   1.1650   20.710   1.8050   24.670   1.4730 -3.960000 2.330000 
1 1 1   33    3   32 o   41.930   0.7590   40.970   1.0970   42.890   1.0490 -1.918000 1.518000 
1 1 1   33    3   33 o   10.550   2.1050   7.9320   3.0950   13.160   2.8540 -5.228000 4.210000 
1 1 1   33    3   34 o   20.590   1.2830   21.630   1.7340   19.540   1.8920 2.090000 2.567000 
1 1 1   33    3   35 o   59.560   0.6163   59.090   0.9145   60.030   0.8263 -0.9388000 1.233000 
1 1 1   33    3   36 o   30.320   0.9047   30.490   1.2690   30.140   1.2900 0.3533000 1.809000 
1 1 1   33    3   37 o   8.9290   2.2090   10.660   3.1930   7.1930   3.0530 3.472000 4.418000 
1 1 1   33    3   38 o   36.670   0.7609   36.460   1.0830   36.880   1.0690 -0.4223000 1.522000 
1 1 1   33    3   39 o   24.330   1.1680   23.590   1.5790   25.060   1.7220 -1.475000 2.336000 
1 1 1   33    3   40 o   6.5540   2.0520   6.1500   2.7360   6.9570   3.0590 -0.8067000 4.104000 
1 1 1   33    3   41 o   43.870   0.6374   42.880   0.8961   44.860   0.9069 -1.983000 1.275000 
1 1 1   33    3   42 o   36.710   0.7272   36.560   1.0270   36.860   1.0290 -0.2986000 1.454000 
1 1 1   33    3   43 o   8.3440   1.9080   12.040   3.0770   4.6470   2.2570 7.393000 3.816000 
1 1 1   33    3   44 o   14.170   1.7560   13.850   2.5470   14.500   2.4170 -0.6485000 3.511000 
1 1 1   33    3   45 o   5.7650   1.7970   4.8060   2.3030   6.7240   2.7590 -1.918000 3.594000 
1 1 1   33    3   46 o   43.070   0.7457   45.490   1.0420   40.660   1.0670 4.838000 1.491000 
1 1 1   33    3   47 o   16.820   1.3470   16.110   2.0760   17.520   1.7170 -1.403000 2.694000 
1 1 1   33    3   48 o   16.370   1.4450   16.170   2.0030   16.570   2.0820 -0.4056000 2.889000 
1 1 1   33    3   49 o   13.570   1.7330   13.750   2.4390   13.390   2.4630 0.3612000 3.467000 
1 1 1   33    3   50 o   9.8090   1.8960   6.8200   2.8680   12.800   2.4800 -5.978000 3.791000 
1 1 1   33    3   51 o   5.4850   1.7850   6.0680   2.6980   4.9020   2.3370 1.166000 3.569000 
1 1 1   33    3   52 o   11.270   1.8820   8.5340   2.9530   14.010   2.3340 -5.474000 3.764000 
1 1 1   33    3   53 o   13.020   1.7610   11.330   2.7020   14.710   2.2590 -3.380000 3.522000 
1 1 1   33    4    0 o   89.440   0.7603   89.440   0.7603   89.440   0.7603 0.000000 0.000000 
1 1 1   33    4    1 o   51.820   0.6041   51.750   0.8511   51.890   0.8577 -0.1421000 1.208000 
1 1 1   33    4    2 o   72.580   0.5345   73.600   0.7694   71.560   0.7422 2.037000 1.069000 
1 1 1   33    4    3 o   87.840   0.5362   87.450   0.7540   88.240   0.7625 -0.7924000 1.072000 
1 1 1   33    4    4 o   49.680   0.6059   49.890   0.8579   49.480   0.8560 0.4136000 1.212000 
1 1 1   33    4    5 o  138.800   0.6814  138.100   0.9578  139.600   0.9696 -1.464000 1.363000 
1 1 1   33    4    6 o   60.210   0.5512   60.010   0.7704   60.410   0.7886 -0.4025000 1.102000 
1 1 1   33    4    7 o   49.780   0.6023   49.560   0.8577   49.990   0.8457 -0.4264000 1.205000 
1 1 1   33    4    8 o   77.080   0.5240   77.160   0.7356   76.990   0.7463 0.1776000 1.048000 
1 1 1   33    4    9 o   24.400   1.0710   25.270   1.4290   23.530   1.5960 1.745000 2.142000 
1 1 1   33    4   10 f   82.230   0.5350   81.830   0.7546   82.630   0.7586 -0.7958000 1.070000 
1 1 1   33    4   11 o  128.700   0.6467  129.000   0.9149  128.300   0.9143 0.7288000 1.293000 
1 1 1   33    4   12 o   52.910   0.5806   52.790   0.8259   53.040   0.8162 -0.2517000 1.161000 
1 1 1   33    4   13 o   64.960   0.5403   64.900   0.7622   65.010   0.7659 -0.1115000 1.081000 
1 1 1   33    4   14 o   61.720   0.5873   60.410   0.8992   63.020   0.7559 -2.610000 1.175000 
1 1 1   33    4   15 o   97.440   0.6273   96.920   0.8817   97.960   0.8924 -1.046000 1.255000 
1 1 1   33    4   16 o   87.480   0.5241   87.960   0.7464   87.010   0.7358 0.9565000 1.048000 
1 1 1   33    4   17 o   21.950   1.1240   21.490   1.5980   22.420   1.5820 -0.9291000 2.248000 
1 1 1   33    4   18 o   85.030   0.5148   85.110   0.7333   84.950   0.7229 0.1635000 1.030000 
1 1 1   33    4   19 o   40.700   0.6404   40.910   0.8984   40.480   0.9128 0.4269000 1.281000 
1 1 1   33    4   20 o   95.160   0.5312   95.060   0.7497   95.250   0.7528 -0.1899000 1.062000 
1 1 1   33    4   21 o   57.140   0.5358   58.110   0.7550   56.180   0.7605 1.933000 1.072000 
1 1 1   33    4   22 o   23.690   1.2000   20.430   1.8690   26.950   1.5070 -6.515000 2.401000 
1 1 1   33    4   23 o   47.130   0.5817   46.910   0.8225   47.350   0.8229 -0.4361000 1.163000 
1 1 1   33    4   24 o   36.660   0.7035   36.730   0.9629   36.580   1.0260 0.1555000 1.407000 
1 1 1   33    4   25 o   45.200   0.6049   45.980   0.8424   44.420   0.8682 1.560000 1.210000 
1 1 1   33    4   26 o   62.250   0.5286   62.170   0.7390   62.330   0.7559 -0.1549000 1.057000 
1 1 1   33    4   27 o   50.300   0.5793   49.580   0.8230   51.010   0.8155 -1.430000 1.159000 
1 1 1   33    4   28 o   22.930   1.0980   23.440   1.4910   22.420   1.6110 1.015000 2.195000 
1 1 1   33    4   29 o   21.900   1.1430   20.120   1.7490   23.690   1.4710 -3.572000 2.286000 
1 1 1   33    4   30 o   33.860   0.7820   34.000   1.1020   33.720   1.1090 0.2797000 1.564000 
1 1 1   33    4   31 o   34.580   0.7772   34.270   1.1190   34.890   1.0790 -0.6173000 1.554000 
1 1 1   33    4   32 o   40.440   0.6931   40.530   0.9684   40.340   0.9919 0.1850000 1.386000 
1 1 1   33    4   33 o   17.940   1.4550   17.810   2.0520   18.060   2.0620 -0.2419000 2.909000 
1 1 1   33    4   34 o   46.940   0.6356   47.510   0.8941   46.370   0.9037 1.131000 1.271000 
1 1 1   33    4   35 o   33.260   0.8446   34.990   1.1240   31.530   1.2610 3.454000 1.689000 
1 1 1   33    4   36 o   26.820   0.9798   27.420   1.3540   26.220   1.4160 1.197000 1.960000 
1 1 1   33    4   37 o   22.510   1.1990   21.750   1.7170   23.270   1.6750 -1.526000 2.399000 
1 1 1   33    4   38 o   35.510   0.7718   36.250   1.0770   34.770   1.1060 1.482000 1.544000 
1 1 1   33    4   39 o   36.390   0.7765   36.110   1.0920   36.680   1.1040 -0.5705000 1.553000 
1 1 1   33    4   40 o   9.4600   2.2450   9.2240   3.1620   9.6970   3.1880 -0.4727000 4.490000 
1 1 1   33    4   41 o   41.920   0.6612   40.830   0.9288   43.010   0.9415 -2.188000 1.322000 
1 1 1   33    4   42 f   23.030   1.0830   23.940   1.4310   22.120   1.6260 1.819000 2.166000 
1 1 1   33    4   43 o   5.5410   1.7730   7.1020   2.9430   3.9800   1.9790 3.121000 3.547000 
1 1 1   33    4   44 o   12.880   1.7740   16.760   2.0240   8.9890   2.9130 7.773000 3.547000 
1 1 1   33    4   45 o   4.5500   1.5600   4.8180   2.3160   4.2810   2.0900 0.5366000 3.120000 
1 1 1   33    4   46 o   57.700   0.5852   58.940   0.7638   56.460   0.8867 2.476000 1.170000 
1 1 1   33    4   47 o   25.320   0.9623   25.810   1.2910   24.830   1.4270 0.9864000 1.925000 
1 1 1   33    4   48 o   7.0620   2.0260   7.7960   2.9560   6.3270   2.7730 1.469000 4.053000 
1 1 1   33    4   49 o   17.710   1.4760   15.260   2.4900   20.160   1.5870 -4.904000 2.952000 
1 1 1   33    4   50 o   10.550   2.0120   7.2980   2.9590   13.800   2.7270 -6.501000 4.024000 
1 1 1   33    4   51 o   7.8990   2.1240   8.3380   3.0690   7.4590   2.9370 0.8780000 4.248000 
1 1 1   33    4   52 o   11.560   1.8430   14.700   2.1630   8.4140   2.9860 6.289000 3.687000 
1 1 1   33    4   53 o   10.710   2.0100   10.060   2.8560   11.360   2.8290 -1.301000 4.020000 
1 1 1   33    5    0 o   65.960   0.7926   65.960   0.7926   65.960   0.7926 0.000000 0.000000 
1 1 1   33    5    1 o   36.240   0.7621   35.430   1.1070   37.050   1.0480 -1.621000 1.524000 
1 1 1   33    5    2 o   85.770   0.6194   85.280   0.8608   86.250   0.8909 -0.9727000 1.239000 
1 1 1   33    5    3 o  109.000   0.5871  109.500   0.8352  108.600   0.8253 0.9659000 1.174000 
1 1 1   33    5    4 o   57.780   0.5655   57.980   0.8019   57.570   0.7976 0.4142000 1.131000 
1 1 1   33    5    5 o   72.880   0.5269   73.410   0.7521   72.340   0.7382 1.065000 1.054000 
1 1 1   33    5    6 o   55.120   0.5719   55.330   0.8164   54.910   0.8011 0.4124000 1.144000 
1 1 1   33    5    7 o   63.430   0.5386   63.370   0.7565   63.490   0.7667 -0.1199000 1.077000 
1 1 1   33    5    8 o   27.830   0.9328   25.880   1.4230   29.790   1.2070 -3.904000 1.866000 
1 1 1   33    5    9 o   38.300   0.7521   37.330   1.0390   39.270   1.0870 -1.941000 1.504000 
1 1 1   33    5   10 o   54.020   0.5826   54.680   0.8191   53.370   0.8287 1.305000 1.165000 
1 1 1   33    5   11 o   50.950   0.6975   51.000   0.9857   50.900   0.9872 0.1013000 1.395000 
1 1 1   33    5   12 o   83.490   0.5734   84.020   0.7520   82.960   0.8660 1.053000 1.147000 
1 1 1   33    5   13 o   43.810   0.7482   44.050   1.0480   43.570   1.0690 0.4780000 1.496000 
1 1 1   33    5   14 o   44.290   0.6115   44.080   0.8657   44.510   0.8637 -0.4275000 1.223000 
1 1 1   33    5   15 o   58.240   0.5356   57.870   0.7514   58.620   0.7635 -0.7553000 1.071000 
1 1 1   33    5   16 o   96.590   0.5398   96.570   0.7647   96.600   0.7622 -0.2438000E-01 1.080000 
1 1 1   33    5   17 o   25.450   0.9653   25.170   1.3780   25.740   1.3520 -0.5677000 1.931000 
1 1 1   33    5   18 o   82.590   0.5105   82.650   0.7206   82.530   0.7233 0.1160000 1.021000 
1 1 1   33    5   19 o   32.760   0.7667   33.300   1.0620   32.210   1.1060 1.083000 1.533000 
1 1 1   33    5   20 f   52.790   0.5470   52.570   0.7659   53.000   0.7812 -0.4293000 1.094000 
1 1 1   33    5   21 o   71.500   0.5040   71.860   0.7156   71.140   0.7100 0.7203000 1.008000 
1 1 1   33    5   22 o   31.510   0.7811   31.470   1.0880   31.540   1.1210 -0.7441000E-01 1.562000 
1 1 1   33    5   23 o   68.140   0.5127   68.800   0.7181   67.480   0.7319 1.321000 1.025000 
1 1 1   33    5   24 o   58.510   0.5355   59.260   0.7442   57.770   0.7702 1.489000 1.071000 
1 1 1   33    5   25 o   16.040   1.5410   14.520   2.3740   17.570   1.9670 -3.048000 3.083000 
1 1 1   33    5   26 o   11.360   2.0900   12.130   2.8610   10.590   3.0470 1.540000 4.179000 
1 1 1   33    5   27 f   15.160   1.7310   17.060   2.0750   13.260   2.7730 3.800000 3.463000 
1 1 1   33    5   28 o   21.380   1.2010   19.180   1.8440   23.590   1.5390 -4.415000 2.402000 
1 1 1   33    5   29 o   23.240   1.0920   23.800   1.4880   22.670   1.5990 1.126000 2.185000 
1 1 1   33    5   30 o   33.650   0.7958   33.640   1.1300   33.650   1.1210 -0.1822000E-01 1.592000 
1 1 1   33    5   31 o   34.620   0.7765   35.980   1.0620   33.250   1.1330 2.736000 1.553000 
1 1 1   33    5   32 o   60.630   0.5593   60.620   0.7742   60.640   0.8075 -0.2653000E-01 1.119000 
1 1 1   33    5   33 o   38.080   0.7439   38.640   1.0160   37.530   1.0860 1.112000 1.488000 
1 1 1   33    5   34 o   16.410   1.6340   16.940   2.1850   15.880   2.4300 1.060000 3.268000 
1 1 1   33    5   35 o   26.110   1.0380   26.410   1.4080   25.810   1.5250 0.5991000 2.076000 
1 1 1   33    5   36 o   20.850   1.2820   21.450   1.8060   20.240   1.8190 1.209000 2.564000 
1 1 1   33    5   37 o   38.470   0.7313   38.580   1.0170   38.350   1.0510 0.2259000 1.463000 
1 1 1   33    5   38 o   36.470   0.7564   36.770   1.0620   36.180   1.0770 0.5887000 1.513000 
1 1 1   33    5   39 o   45.420   0.7537   44.580   1.0630   46.260   1.0690 -1.678000 1.507000 
1 1 1   33    5   40 o   6.1590   1.9630   4.5200   2.2170   7.7970   3.2400 -3.277000 3.926000 
1 1 1   33    5   41 o   11.460   2.0530   11.730   2.9080   11.180   2.9000 0.5489000 4.107000 
1 1 1   33    5   42 o   33.180   0.7635   33.690   1.1020   32.670   1.0570 1.027000 1.527000 
1 1 1   33    5   43 o   19.890   1.2660   18.310   1.9110   21.470   1.6600 -3.157000 2.532000 
1 1 1   33    5   44 o   12.250   1.9790   13.150   2.6350   11.340   2.9550 1.807000 3.959000 
1 1 1   33    5   45 o   6.9980   2.0250   8.7190   3.1950   5.2780   2.4890 3.441000 4.050000 
1 1 1   33    5   46 o   17.320   1.5350   15.440   2.4640   19.200   1.8320 -3.764000 3.070000 
1 1 1   33    5   47 o   24.620   0.9906   24.080   1.4270   25.150   1.3750 -1.077000 1.981000 
1 1 1   33    5   48 o   34.600   0.7238   34.850   0.9997   34.350   1.0470 0.5023000 1.448000 
1 1 1   33    5   49 o   12.310   1.9970   12.070   3.0550   12.550   2.5730 -0.4829000 3.994000 
1 1 1   33    5   50 o   14.760   1.8210   21.270   2.0830   8.2370   2.9880 13.04000 3.643000 
1 1 1   33    5   51 o   15.200   1.5550   15.490   2.1640   14.910   2.2330 0.5788000 3.110000 
1 1 1   33    5   52 o   9.6870   1.9480   6.4950   2.9180   12.880   2.5820 -6.384000 3.896000 
1 1 1   33    5   53 o   16.490   1.6640   14.950   2.7590   18.020   1.8620 -3.069000 3.328000 
1 1 1   33    6    0 o  102.000   0.7968  102.000   0.7968  102.000   0.7968 0.000000 0.000000 
1 1 1   33    6    1 o   27.600   1.0100   27.820   1.4370   27.370   1.4190 0.4458000 2.019000 
1 1 1   33    6    2 o   65.110   0.5561   64.920   0.7967   65.300   0.7759 -0.3731000 1.112000 
1 1 1   33    6    3 o  117.900   0.6134  117.700   0.8685  118.200   0.8666 -0.4487000 1.227000 
1 1 1   33    6    4 o   63.590   0.5481   63.870   0.7706   63.320   0.7797 0.5453000 1.096000 
1 1 1   33    6    5 o   21.830   1.2410   20.010   1.8610   23.650   1.6430 -3.636000 2.482000 
1 1 1   33    6    6 o   59.120   0.5575   58.460   0.7916   59.780   0.7853 -1.322000 1.115000 
1 1 1   33    6    7 o   77.340   0.5272   77.620   0.7506   77.060   0.7405 0.5642000 1.054000 
1 1 1   33    6    8 o   36.570   0.7603   35.720   1.1000   37.420   1.0500 -1.697000 1.521000 
1 1 1   33    6    9 o   65.050   0.5462   64.760   0.7715   65.350   0.7733 -0.5916000 1.092000 
1 1 1   33    6   10 o   51.040   0.5977   50.970   0.8305   51.120   0.8597 -0.1511000 1.195000 
1 1 1   33    6   11 o   28.850   0.9785   29.010   1.3050   28.680   1.4580 0.3313000 1.957000 
1 1 1   33    6   12 o   59.140   0.6024   60.230   0.9210   58.050   0.7769 2.180000 1.205000 
1 1 1   33    6   13 o  132.000   0.9328  126.600   1.2810  137.500   1.3560 -10.93000 1.866000 
1 1 1   33    6   14 o   57.000   0.6011   57.700   0.9203   56.300   0.7736 1.404000 1.202000 
1 1 1   33    6   15 o   72.760   0.5074   73.440   0.7080   72.090   0.7270 1.342000 1.015000 
1 1 1   33    6   16 o   56.460   0.5423   56.670   0.7671   56.250   0.7666 0.4223000 1.085000 
1 1 1   33    6   17 o   14.960   1.6620   13.860   2.5550   16.050   2.1250 -2.187000 3.323000 
1 1 1   33    6   18 o   46.830   0.5826   46.690   0.8152   46.980   0.8326 -0.2940000 1.165000 
1 1 1   33    6   19 o   72.210   0.5017   72.660   0.7068   71.760   0.7122 0.9060000 1.003000 
1 1 1   33    6   20 o   58.200   0.5279   58.450   0.7434   57.960   0.7496 0.4911000 1.056000 
1 1 1   33    6   21 o   53.540   0.5437   52.640   0.7646   54.440   0.7733 -1.805000 1.087000 
1 1 1   33    6   22 f   38.210   0.6846   38.520   0.9582   37.910   0.9782 0.6165000 1.369000 
1 1 1   33    6   23 o   85.910   0.5201   86.510   0.7380   85.320   0.7330 1.192000 1.040000 
1 1 1   33    6   24 o   30.810   0.8124   30.920   1.1190   30.700   1.1780 0.2201000 1.625000 
1 1 1   33    6   25 o   44.150   0.6588   43.400   0.9956   44.900   0.8629 -1.505000 1.318000 
1 1 1   33    6   26 o   44.820   0.6148   44.900   0.8634   44.750   0.8754 0.1474000 1.230000 
1 1 1   33    6   27 o   13.440   1.8800   15.930   2.2060   10.950   3.0450 4.978000 3.760000 
1 1 1   33    6   28 o   38.820   0.6916   39.210   0.9640   38.420   0.9919 0.7933000 1.383000 
1 1 1   33    6   29 o   36.520   0.7512   35.750   1.0880   37.290   1.0360 -1.540000 1.502000 
1 1 1   33    6   30 o   39.900   0.7235   39.800   1.0120   39.990   1.0350 -0.1897000 1.447000 
1 1 1   33    6   31 o   36.840   0.7599   36.380   1.0550   37.300   1.0940 -0.9231000 1.520000 
1 1 1   33    6   32 o   29.510   0.9144   28.920   1.3090   30.100   1.2780 -1.183000 1.829000 
1 1 1   33    6   33 o   37.290   0.7513   36.910   1.0710   37.680   1.0540 -0.7723000 1.503000 
1 1 1   33    6   34 o   23.350   1.1840   24.090   1.5840   22.610   1.7590 1.479000 2.368000 
1 1 1   33    6   35 o   16.520   1.6590   14.290   2.6030   18.750   2.0590 -4.459000 3.319000 
1 1 1   33    6   36 o   27.910   0.9787   27.560   1.3940   28.270   1.3740 -0.7141000 1.957000 
1 1 1   33    6   37 o   32.090   0.8683   32.220   1.1930   31.960   1.2610 0.2536000 1.737000 
1 1 1   33    6   38 o   25.660   1.0130   24.770   1.5120   26.560   1.3480 -1.786000 2.025000 
1 1 1   33    6   39 o   45.290   0.6738   45.260   0.9264   45.330   0.9787 -0.6562000E-01 1.348000 
1 1 1   33    6   40 o   10.470   2.1490   11.740   3.0340   9.1950   3.0440 2.545000 4.298000 
1 1 1   33    6   41 o   9.6930   2.2260   9.7930   3.0760   9.5930   3.2190 0.2001000 4.452000 
1 1 1   33    6   42 o   43.680   0.6512   44.270   0.8955   43.090   0.9456 1.174000 1.302000 
1 1 1   33    6   43 o   27.790   1.1840   22.760   1.5090   32.820   1.8250 -10.06000 2.368000 
1 1 1   33    6   44 o   23.980   1.0300   24.760   1.3700   23.200   1.5370 1.561000 2.059000 
1 1 1   33    6   45 o   18.210   1.5160   17.150   2.1990   19.260   2.0890 -2.112000 3.033000 
1 1 1   33    6   46 o   19.670   1.3810   19.470   1.9150   19.860   1.9900 -0.3927000 2.761000 
1 1 1   33    6   47 o   8.9000   2.1590   8.1000   3.0330   9.7000   3.0750 -1.600000 4.319000 
1 1 1   33    6   48 o   32.090   0.7556   32.410   1.0510   31.770   1.0860 0.6379000 1.511000 
1 1 1   33    6   49 o   13.970   1.6890   11.800   2.7400   16.140   1.9750 -4.335000 3.378000 
1 1 1   33    6   50 o   8.9160   2.3080   9.0200   3.4860   8.8110   3.0250 0.2085000 4.615000 
1 1 1   33    6   51 o   8.4290   2.2500   10.060   3.4860   6.8000   2.8440 3.259000 4.499000 
1 1 1   33    6   52 o   17.390   1.5360   19.200   2.1730   15.590   2.1730 3.614000 3.073000 
1 1 1   33    6   53 o   13.430   1.9930   13.140   3.0970   13.710   2.5100 -0.5688000 3.987000 
1 1 1   33    7    0 o   97.290   0.7932   97.290   0.7932   97.290   0.7932 0.000000 0.000000 
1 1 1   33    7    1 o   49.010   0.6169   49.530   0.8838   48.500   0.8610 1.031000 1.234000 
1 1 1   33    7    2 o   59.410   0.5643   59.150   0.7924   59.680   0.8036 -0.5312000 1.129000 
1 1 1   33    7    3 f  114.800   0.6008  114.400   0.8465  115.200   0.8527 -0.7871000 1.202000 
1 1 1   33    7    4 o   10.300   2.2910   10.920   3.1940   9.6860   3.2850 1.233000 4.582000 
1 1 1   33    7    5 o   24.210   1.0860   24.660   1.4990   23.750   1.5720 0.9132000 2.172000 
1 1 1   33    7    6 o   93.380   0.5467   94.170   0.7798   92.590   0.7664 1.580000 1.093000 
1 1 1   33    7    7 o   25.120   1.0190   25.550   1.4150   24.690   1.4670 0.8542000 2.038000 
1 1 1   33    7    8 o   33.120   0.8004   32.950   1.1580   33.290   1.1050 -0.3387000 1.601000 
1 1 1   33    7    9 o  130.800   0.7033  132.500   0.9359  129.000   1.0500 3.558000 1.407000 
1 1 1   33    7   10 o   47.160   0.6490   47.250   0.9265   47.070   0.9090 0.1828000 1.298000 
1 1 1   33    7   11 o   75.260   0.6955   73.480   1.0790   77.050   0.8776 -3.575000 1.391000 
1 1 1   33    7   12 o   25.510   1.3840   22.480   1.8760   28.540   2.0360 -6.061000 2.769000 
1 1 1   33    7   13 o   63.250   0.6224   63.420   0.8841   63.080   0.8763 0.3435000 1.245000 
1 1 1   33    7   14 o   66.910   0.5234   67.290   0.7539   66.530   0.7262 0.7575000 1.047000 
1 1 1   33    7   15 f   66.260   0.5197   66.930   0.7345   65.600   0.7353 1.325000 1.039000 
1 1 1   33    7   16 o   47.460   0.5695   47.130   0.7940   47.790   0.8165 -0.6571000 1.139000 
1 1 1   33    7   17 o   38.410   0.6653   37.760   0.9511   39.060   0.9306 -1.301000 1.331000 
1 1 1   33    7   18 o   57.680   0.5293   57.200   0.7484   58.160   0.7485 -0.9609000 1.059000 
1 1 1   33    7   19 o   32.060   0.7902   31.670   1.1190   32.440   1.1160 -0.7699000 1.580000 
1 1 1   33    7   20 o   83.170   0.5086   83.060   0.7101   83.280   0.7282 -0.2144000 1.017000 
1 1 1   33    7   21 o   69.760   0.5140   69.860   0.7329   69.660   0.7208 0.2021000 1.028000 
1 1 1   33    7   22 o   55.130   0.5445   55.120   0.7652   55.150   0.7750 -0.3059000E-01 1.089000 
1 1 1   33    7   23 o   66.480   0.5137   66.260   0.7251   66.700   0.7280 -0.4389000 1.027000 
1 1 1   33    7   24 o   17.230   1.4370   16.490   2.0890   17.970   1.9730 -1.480000 2.873000 
1 1 1   33    7   25 f   51.690   0.5649   51.490   0.7965   51.880   0.8014 -0.3969000 1.130000 
1 1 1   33    7   26 o   74.490   0.5193   74.450   0.7325   74.540   0.7364 -0.9469000E-01 1.039000 
1 1 1   33    7   27 o   48.210   0.5915   47.950   0.8351   48.470   0.8379 -0.5182000 1.183000 
1 1 1   33    7   28 o   51.690   0.5685   51.900   0.7968   51.480   0.8109 0.4135000 1.137000 
1 1 1   33    7   29 o   9.1280   2.2260   9.6910   3.1760   8.5650   3.1200 1.125000 4.452000 
1 1 1   33    7   30 o   39.040   0.7047   39.440   0.9932   38.640   1.0000 0.8007000 1.409000 
1 1 1   33    7   31 o   46.420   0.6776   47.260   0.8830   45.590   1.0280 1.663000 1.355000 
1 1 1   33    7   32 o   17.790   1.5250   15.570   2.4290   20.020   1.8440 -4.455000 3.050000 
1 1 1   33    7   33 o   66.550   0.5416   66.370   0.7656   66.720   0.7663 -0.3453000 1.083000 
1 1 1   33    7   34 o   34.630   0.8057   35.300   1.1200   33.960   1.1590 1.347000 1.611000 
1 1 1   33    7   35 o   10.650   2.1740   12.860   2.9380   8.4470   3.2050 4.414000 4.347000 
1 1 1   33    7   36 o   23.110   1.1530   24.170   1.6350   22.040   1.6270 2.129000 2.307000 
1 1 1   33    7   37 o   45.020   0.6243   44.990   0.9278   45.050   0.8355 -0.5872000E-01 1.249000 
1 1 1   33    7   38 o   29.500   0.8933   29.640   1.2920   29.370   1.2340 0.2747000 1.787000 
1 1 1   33    7   39 o   35.850   0.8657   39.310   1.0190   32.390   1.4000 6.924000 1.731000 
1 1 1   33    7   40 o   17.270   1.5510   17.920   2.0850   16.620   2.2980 1.300000 3.103000 
1 1 1   33    7   41 o   7.3330   2.1330   7.4950   2.9990   7.1710   3.0320 0.3242000 4.265000 
1 1 1   33    7   42 o   36.550   0.7340   36.300   1.0050   36.800   1.0700 -0.4985000 1.468000 
1 1 1   33    7   43 o   26.190   1.0750   28.510   1.2550   23.860   1.7450 4.652000 2.149000 
1 1 1   33    7   44 f   19.370   1.2550   18.280   1.8250   20.470   1.7220 -2.196000 2.509000 
1 1 1   33    7   45 o   5.4040   1.7760   4.3730   2.1940   6.4350   2.7940 -2.062000 3.552000 
1 1 1   33    7   46 o   13.510   1.9020   13.500   2.7580   13.530   2.6190 -0.3132000E-01 3.803000 
1 1 1   33    7   47 o   25.790   1.1010   25.550   1.7590   26.040   1.3240 -0.4829000 2.202000 
1 1 1   33    7   48 f   20.370   1.3540   20.840   2.0820   19.900   1.7320 0.9445000 2.708000 
1 1 1   33    7   49 o   16.680   3.2290  ?   ?    16.680   3.2290      ?      ? 
1 1 1   33    7   50 o   11.990   2.3570   14.880   3.6270   9.1060   3.0120 5.774000 4.714000 
1 1 1   33    7   51 o   8.5710   2.1570   9.5100   3.1800   7.6310   2.9150 1.879000 4.314000 
1 1 1   33    7   52 o   9.3550   2.2020   10.330   3.1820   8.3760   3.0460 1.957000 4.405000 
1 1 1   33    7   53 o   7.6980   2.1300   8.9480   3.2060   6.4480   2.8050 2.500000 4.260000 
1 1 1   33    8    0 o   91.030   0.7761   91.030   0.7761   91.030   0.7761 0.000000 0.000000 
1 1 1   33    8    1 o   59.280   0.5556   59.450   0.7932   59.120   0.7781 0.3271000 1.111000 
1 1 1   33    8    2 o   31.160   0.8739   31.210   1.2110   31.110   1.2600 0.9895000E-01 1.748000 
1 1 1   33    8    3 f   19.320   1.4970   22.130   1.7500   16.520   2.4290 5.607000 2.994000 
1 1 1   33    8    4 o   41.260   0.6816   42.000   0.9482   40.530   0.9795 1.475000 1.363000 
1 1 1   33    8    5 o   62.790   0.5412   62.960   0.7743   62.620   0.7562 0.3389000 1.082000 
1 1 1   33    8    6 f   44.460   0.6396   44.860   0.8978   44.060   0.9113 0.8008000 1.279000 
1 1 1   33    8    7 o   7.3740   2.0940   8.3030   3.1010   6.4460   2.8140 1.856000 4.187000 
1 1 1   33    8    8 o   91.280   0.5408   91.120   0.7673   91.450   0.7622 -0.3360000 1.082000 
1 1 1   33    8    9 o   97.980   0.5599   98.130   0.7961   97.840   0.7874 0.2916000 1.120000 
1 1 1   33    8   10 o   76.890   0.6085   76.450   0.8676   77.330   0.8535 -0.8761000 1.217000 
1 1 1   33    8   11 o   93.470   0.7100   94.790   0.9079   92.160   1.0920 2.625000 1.420000 
1 1 1   33    8   12 o   22.000   2.5200   22.000   2.5200  ?   ?       ?      ? 
1 1 1   33    8   13 o   48.850   0.6023   48.640   0.8477   49.060   0.8558 -0.4249000 1.205000 
1 1 1   33    8   14 o  123.400   0.6236  123.800   0.8829  122.900   0.8810 0.8795000 1.247000 
1 1 1   33    8   15 o   52.280   0.5558   52.500   0.7863   52.070   0.7858 0.4266000 1.112000 
1 1 1   33    8   16 o   42.480   0.6234   43.070   0.8519   41.880   0.9104 1.185000 1.247000 
1 1 1   33    8   17 o   68.360   0.5152   69.190   0.7365   67.530   0.7206 1.661000 1.030000 
1 1 1   33    8   18 o   46.400   0.5941   46.550   0.8230   46.240   0.8569 0.3041000 1.188000 
1 1 1   33    8   19 f   88.880   0.5260   89.880   0.7494   87.880   0.7383 1.998000 1.052000 
1 1 1   33    8   20 o   97.350   0.5435   97.180   0.7687   97.530   0.7685 -0.3494000 1.087000 
1 1 1   33    8   21 o   98.260   0.5411   98.260   0.7625   98.260   0.7680 0.2617000E-02 1.082000 
1 1 1   33    8   22 o   18.840   1.3000   17.310   1.9930   20.380   1.6720 -3.077000 2.601000 
1 1 1   33    8   23 o   8.6900   2.1620   7.7660   2.9990   9.6140   3.1160 -1.848000 4.324000 
1 1 1   33    8   24 o   15.440   1.6400   14.270   2.4720   16.610   2.1550 -2.336000 3.279000 
1 1 1   33    8   25 o   64.430   0.5256   64.700   0.7372   64.160   0.7493 0.5368000 1.051000 
1 1 1   33    8   26 f   67.460   0.5239   67.290   0.7465   67.630   0.7351 -0.3460000 1.048000 
1 1 1   33    8   27 o   69.300   0.5207   68.690   0.7354   69.900   0.7373 -1.216000 1.041000 
1 1 1   33    8   28 o   9.6310   2.2450   9.2500   3.1600   10.010   3.1880 -0.7627000 4.489000 
1 1 1   33    8   29 o   33.380   0.8284   33.760   1.1580   32.990   1.1850 0.7656000 1.657000 
1 1 1   33    8   30 o   34.180   0.8121   35.490   1.1070   32.870   1.1890 2.617000 1.624000 
1 1 1   33    8   31 o   37.710   0.7479   37.540   1.0620   37.880   1.0530 -0.3403000 1.496000 
1 1 1   33    8   32 o   57.040   0.5740   57.310   0.7983   56.770   0.8249 0.5414000 1.148000 
1 1 1   33    8   33 o   64.510   0.5211   63.590   0.7702   65.440   0.7021 -1.848000 1.042000 
1 1 1   33    8   34 o   28.980   0.9877   27.600   1.5970   30.360   1.1630 -2.754000 1.975000 
1 1 1   33    8   35 o   26.140   1.0050   26.610   1.4700   25.660   1.3700 0.9470000 2.010000 
1 1 1   33    8   36 o   46.370   0.6578   46.340   0.9275   46.390   0.9329 -0.5450000E-01 1.316000 
1 1 1   33    8   37 o   42.920   0.7047   42.100   0.9675   43.740   1.0250 -1.637000 1.409000 
1 1 1   33    8   38 o   26.340   1.0730   28.020   1.3860   24.670   1.6390 3.350000 2.147000 
1 1 1   33    8   39 o   25.870   1.1490   26.850   1.4250   24.900   1.8030 1.954000 2.298000 
1 1 1   33    8   40 o   10.550   2.1780   9.8250   3.1710   11.270   2.9860 -1.442000 4.356000 
1 1 1   33    8   41 o   9.9840   2.2090   11.220   3.0210   8.7430   3.2230 2.482000 4.417000 
1 1 1   33    8   42 o   40.320   0.6906   40.950   0.9386   39.680   1.0130 1.273000 1.381000 
1 1 1   33    8   43 o   18.230   1.4890   18.200   1.9160   18.260   2.2790 -0.5646000E-01 2.978000 
1 1 1   33    8   44 o   9.6460   2.1810   8.9660   3.0550   10.330   3.1130 -1.360000 4.362000 
1 1 1   33    8   45 o   18.520   1.6450   21.540   2.0330   15.510   2.5850 6.021000 3.289000 
1 1 1   33    8   46 o   9.9000   2.2760   8.6040   3.4080   11.200   3.0180 -2.592000 4.552000 
1 1 1   33    8   47 o   13.740   2.0550   11.670   3.4970   15.820   2.1590 -4.155000 4.109000 
1 1 1   33    8   48 o   13.870   1.9820   16.300   2.6690   11.430   2.9320 4.874000 3.965000 
1 1 1   33    8   49 f   11.630   2.1170   7.4540   3.1760   15.810   2.7990 -8.357000 4.233000 
1 1 1   33    8   50 o   7.0370   1.9820   5.1730   2.4800   8.9010   3.0920 -3.728000 3.963000 
1 1 1   33    8   51 o   6.8260   2.0460   7.6020   3.0990   6.0490   2.6710 1.553000 4.091000 
1 1 1   33    8   52 o   20.030   1.2580   20.540   1.8090   19.510   1.7490 1.026000 2.517000 
1 1 1   33    8   53 o   10.460   2.2050   10.220   3.2130   10.700   3.0210 -0.4727000 4.410000 
1 1 1   33    9    0 o   44.820   0.9068   44.820   0.9068   44.820   0.9068 0.000000 0.000000 
1 1 1   33    9    1 o   23.940   1.1260   24.140   1.5520   23.730   1.6310 0.4062000 2.251000 
1 1 1   33    9    2 o   17.450   1.5240   17.180   2.1950   17.710   2.1140 -0.5251000 3.048000 
1 1 1   33    9    3 o   29.050   0.9471   28.180   1.4190   29.920   1.2550 -1.738000 1.894000 
1 1 1   33    9    4 o   53.170   0.5791   53.890   0.8195   52.440   0.8185 1.451000 1.158000 
1 1 1   33    9    5 o   20.680   1.2710   19.610   1.9060   21.750   1.6810 -2.135000 2.542000 
1 1 1   33    9    6 o   17.730   1.4800   18.880   1.9080   16.570   2.2640 2.304000 2.961000 
1 1 1   33    9    7 o   30.160   1.0030   29.530   1.4890   30.790   1.3440 -1.256000 2.006000 
1 1 1   33    9    8 o   69.420   0.5776   70.310   0.7603   68.530   0.8696 1.774000 1.155000 
1 1 1   33    9    9 o   28.910   1.0490   30.550   1.3880   27.280   1.5740 3.265000 2.099000 
1 1 1   33    9   10 o   47.740   0.6994   48.260   0.9878   47.210   0.9902 1.054000 1.399000 
1 1 1   33    9   11 o   61.820   0.6274   63.090   0.8778   60.540   0.8968 2.548000 1.255000 
1 1 1   33    9   12 o   88.770   0.5821   89.640   0.8888   87.900   0.7519 1.736000 1.164000 
1 1 1   33    9   13 o   44.130   0.6427   43.960   0.9195   44.290   0.8983 -0.3323000 1.285000 
1 1 1   33    9   14 o  108.100   0.5733  107.500   0.8078  108.700   0.8137 -1.209000 1.147000 
1 1 1   33    9   15 o   21.380   1.1370   22.150   1.5420   20.610   1.6730 1.547000 2.275000 
1 1 1   33    9   16 o   80.000   0.5122   79.210   0.7198   80.790   0.7288 -1.577000 1.024000 
1 1 1   33    9   17 o   29.150   0.8560   29.800   1.2010   28.500   1.2200 1.300000 1.712000 
1 1 1   33    9   18 o   67.060   0.5152   66.740   0.7326   67.380   0.7246 -0.6401000 1.030000 
1 1 1   33    9   19 o   46.020   0.6011   46.740   0.8507   45.310   0.8495 1.429000 1.202000 
1 1 1   33    9   20 o   71.830   0.6053   71.240   0.8531   72.430   0.8588 -1.194000 1.211000 
1 1 1   33    9   21 o   68.430   0.5114   68.350   0.7239   68.510   0.7225 -0.1650000 1.023000 
1 1 1   33    9   22 o   51.630   0.5612   51.630   0.7760   51.620   0.8110 0.1429000E-01 1.122000 
1 1 1   33    9   23 o   21.250   1.1620   21.530   1.6300   20.970   1.6580 0.5648000 2.325000 
1 1 1   33    9   24 o   40.640   0.8836   39.900   1.4100   41.380   1.0660 -1.477000 1.767000 
1 1 1   33    9   25 o   94.220   0.5423   94.230   0.7679   94.210   0.7658 0.1247000E-01 1.085000 
1 1 1   33    9   26 o   15.840   1.6590   14.750   2.4840   16.940   2.2010 -2.192000 3.319000 
1 1 1   33    9   27 o   60.020   0.5406   60.610   0.7596   59.430   0.7695 1.185000 1.081000 
1 1 1   33    9   28 f   20.620   1.2350   19.990   1.8080   21.260   1.6830 -1.273000 2.470000 
1 1 1   33    9   29 o   28.660   0.9125   27.210   1.3410   30.110   1.2380 -2.894000 1.825000 
1 1 1   33    9   30 o   13.080   2.0350   12.460   2.9950   13.690   2.7550 -1.231000 4.069000 
1 1 1   33    9   31 o   33.290   0.8059   33.570   1.1830   33.010   1.0950 0.5596000 1.612000 
1 1 1   33    9   32 o   67.790   0.5141   68.160   0.7542   67.430   0.6988 0.7268000 1.028000 
1 1 1   33    9   33 o   47.330   0.6424   46.890   0.8865   47.770   0.9299 -0.8826000 1.285000 
1 1 1   33    9   34 o   13.980   1.9350   14.700   2.5650   13.270   2.8990 1.422000 3.870000 
1 1 1   33    9   35 o   25.590   1.0590   25.530   1.4810   25.660   1.5150 -0.1261000 2.119000 
1 1 1   33    9   36 o   19.570   1.4230   19.400   1.9710   19.730   2.0520 -0.3235000 2.846000 
1 1 1   33    9   37 o   32.750   0.8470   32.710   1.1710   32.780   1.2240 -0.7024000E-01 1.694000 
1 1 1   33    9   38 o   7.9040   2.3390   8.4550   3.3280   7.3530   3.2880 1.101000 4.678000 
1 1 1   33    9   39 o   31.350   0.9447   30.200   1.3090   32.500   1.3630 -2.305000 1.889000 
1 1 1   33    9   40 o   39.160   0.7265   39.320   0.9819   39.010   1.0710 0.3112000 1.453000 
1 1 1   33    9   41 o   34.920   0.7691   34.730   1.0360   35.120   1.1370 -0.3894000 1.538000 
1 1 1   33    9   42 o   37.650   0.8512   36.440   1.3550   38.860   1.0300 -2.423000 1.702000 
1 1 1   33    9   43 o   6.2620   2.0160   7.6550   3.2400   4.8700   2.4010 2.785000 4.033000 
1 1 1   33    9   44 o   8.0110   2.2600   8.4970   3.3800   7.5250   3.0000 0.9716000 4.520000 
1 1 1   33    9   45 o   21.930   1.4240   22.420   2.3370   21.440   1.6270 0.9781000 2.848000 
1 1 1   33    9   46 o   21.640   1.1710   21.030   1.7330   22.260   1.5760 -1.235000 2.342000 
1 1 1   33    9   47 o   14.720   1.7750   16.320   2.3080   13.130   2.6970 3.191000 3.550000 
1 1 1   33    9   48 f   24.450   1.1610   25.460   1.7370   23.450   1.5400 2.010000 2.321000 
1 1 1   33    9   49 o   12.880   2.2780   15.340   2.9440   10.420   3.4770 4.911000 4.556000 
1 1 1   33    9   50 o   5.9080   1.8960   5.7590   2.6670   6.0560   2.6970 -0.2965000 3.792000 
1 1 1   33    9   51 o   8.5880   2.1260   7.3820   3.0580   9.7930   2.9530 -2.411000 4.251000 
1 1 1   33    9   52 o   14.420   1.8060   16.710   2.2580   12.120   2.8180 4.591000 3.611000 
1 1 1   33   10    0 o   72.120   0.7489   72.120   0.7489   72.120   0.7489 0.000000 0.000000 
1 1 1   33   10    1 o   62.020   0.5580   62.170   0.7788   61.880   0.7994 0.2924000 1.116000 
1 1 1   33   10    2 o   47.740   0.6335   48.280   0.8891   47.190   0.9027 1.097000 1.267000 
1 1 1   33   10    3 o   55.450   0.5816   56.120   0.8218   54.790   0.8231 1.323000 1.163000 
1 1 1   33   10    4 o   70.860   0.5264   71.310   0.7469   70.400   0.7419 0.9094000 1.053000 
1 1 1   33   10    5 o   27.180   1.0640   26.790   1.3770   27.580   1.6230 -0.7868000 2.128000 
1 1 1   33   10    6 o   17.330   1.5040   18.310   1.9560   16.350   2.2850 1.962000 3.008000 
1 1 1   33   10    7 o   36.650   0.9714   38.400   1.1340   34.910   1.5770 3.490000 1.943000 
1 1 1   33   10    8 o   49.470   0.7078   49.380   0.9954   49.550   1.0060 -0.1720000 1.416000 
1 1 1   33   10    9 o   55.070   0.8007   55.720   1.1200   54.410   1.1440 1.311000 1.601000 
1 1 1   33   10   10 o   95.150   0.5494   94.750   0.7756   95.560   0.7782 -0.8131000 1.099000 
1 1 1   33   10   11 o   39.780   0.7442   38.770   1.0230   40.780   1.0810 -2.005000 1.488000 
1 1 1   33   10   12 o  109.100   0.5833  108.900   0.8275  109.200   0.8224 -0.3895000 1.167000 
1 1 1   33   10   13 o   38.340   0.6943   38.170   0.9998   38.500   0.9636 -0.3367000 1.389000 
1 1 1   33   10   14 o  108.500   0.5765  107.500   0.8097  109.400   0.8209 -1.916000 1.153000 
1 1 1   33   10   15 o   15.500   1.6400   16.180   2.1910   14.830   2.4420 1.352000 3.281000 
1 1 1   33   10   16 o  101.800   0.5558  101.900   0.7902  101.800   0.7819 0.6734000E-01 1.112000 
1 1 1   33   10   17 f   54.380   0.5392   54.820   0.7642   53.940   0.7610 0.8716000 1.078000 
1 1 1   33   10   18 o   46.570   0.5930   46.290   0.8439   46.840   0.8332 -0.5466000 1.186000 
1 1 1   33   10   19 o   22.540   1.1280   23.400   1.5470   21.680   1.6420 1.721000 2.256000 
1 1 1   33   10   20 o   29.870   0.8287   31.230   1.1070   28.500   1.2330 2.732000 1.657000 
1 1 1   33   10   21 o   58.830   0.5272   58.590   0.7294   59.080   0.7614 -0.4903000 1.054000 
1 1 1   33   10   22 o   39.310   0.6663   39.050   0.9444   39.580   0.9403 -0.5272000 1.333000 
1 1 1   33   10   23 o   36.120   0.7909   36.050   1.0450   36.190   1.1870 -0.1396000 1.582000 
1 1 1   33   10   24 o   36.090   0.7415   36.290   1.0460   35.900   1.0520 0.3853000 1.483000 
1 1 1   33   10   25 o   71.980   0.5947   72.440   0.8244   71.520   0.8574 0.9121000 1.189000 
1 1 1   33   10   26 o   31.070   0.8390   30.530   1.2070   31.600   1.1660 -1.072000 1.678000 
1 1 1   33   10   27 o   57.570   0.5191   57.850   0.7613   57.290   0.7058 0.5576000 1.038000 
1 1 1   33   10   28 o   30.370   0.8397   31.080   1.2010   29.650   1.1740 1.436000 1.679000 
1 1 1   33   10   29 o   47.910   0.5936   47.610   0.8718   48.200   0.8058 -0.5900000 1.187000 
1 1 1   33   10   30 o   8.0860   2.1900   6.5820   2.8690   9.5910   3.3090 -3.009000 4.379000 
1 1 1   33   10   31 o   13.950   1.9870   11.960   3.1140   15.940   2.4670 -3.972000 3.973000 
1 1 1   33   10   32 f   20.090   1.3700   19.490   1.9700   20.700   1.9050 -1.214000 2.741000 
1 1 1   33   10   33 o   74.580   0.5424   75.170   0.7539   74.000   0.7800 1.168000 1.085000 
1 1 1   33   10   34 o   9.3850   2.3150   8.9670   3.2180   9.8030   3.3280 -0.8356000 4.630000 
1 1 1   33   10   35 o   19.600   1.3860   19.360   1.9740   19.850   1.9470 -0.4953000 2.772000 
1 1 1   33   10   36 o   36.050   0.7967   35.640   1.1310   36.460   1.1230 -0.8139000 1.593000 
1 1 1   33   10   37 o   23.340   1.1780   23.370   1.6040   23.310   1.7250 0.6041000E-01 2.356000 
1 1 1   33   10   38 o   18.300   1.6140   20.100   1.8570   16.500   2.6420 3.592000 3.229000 
1 1 1   33   10   39 o   6.8760   2.1690   7.5170   3.2880   6.2340   2.8300 1.283000 4.338000 
1 1 1   33   10   40 o   33.620   0.9408   32.360   1.5060   34.880   1.1280 -2.525000 1.882000 
1 1 1   33   10   41 o   23.380   1.3200   22.290   2.0930   24.470   1.6080 -2.172000 2.640000 
1 1 1   33   10   42 o   45.010   0.9450   50.330   1.2870   39.680   1.3840 10.66000 1.890000 
1 1 1   33   10   43 o   8.5370   2.0480   5.8660   2.7110   11.210   3.0700 -5.342000 4.096000 
1 1 1   33   10   44 o   12.370   2.0290   9.2610   3.2270   15.480   2.4610 -6.221000 4.059000 
1 1 1   33   10   45 o   8.2930   2.0100   5.3660   2.5440   11.220   3.1120 -5.854000 4.019000 
1 1 1   33   10   46 o   22.820   1.1310   21.200   1.7220   24.440   1.4670 -3.241000 2.263000 
1 1 1   33   10   47 o   9.0510   2.2420   8.2030   3.2360   9.8990   3.1050 -1.696000 4.485000 
1 1 1   33   10   48 o   10.260   2.2580   11.160   3.2420   9.3650   3.1450 1.794000 4.517000 
1 1 1   33   10   49 o   14.600   2.0870   10.790   3.4880   18.410   2.2940 -7.614000 4.175000 
1 1 1   33   10   50 o   9.2870   2.1240   11.490   3.0890   7.0840   2.9150 4.405000 4.248000 
1 1 1   33   10   51 o   13.060   2.0420   12.710   2.9040   13.410   2.8710 -0.6987000 4.084000 
1 1 1   33   10   52 o   12.040   1.9870   9.2360   3.1910   14.850   2.3700 -5.615000 3.975000 
1 1 1   33   11    0 o  104.000   0.8124  104.000   0.8124  104.000   0.8124 0.000000 0.000000 
1 1 1   33   11    1 o   79.950   0.5426   79.530   0.7616   80.370   0.7730 -0.8326000 1.085000 
1 1 1   33   11    2 o   45.210   0.6569   46.150   0.9223   44.270   0.9357 1.873000 1.314000 
1 1 1   33   11    3 o   67.150   0.5424   67.410   0.7776   66.880   0.7563 0.5356000 1.085000 
1 1 1   33   11    4 o   52.500   0.6193   53.850   0.8145   51.160   0.9331 2.688000 1.239000 
1 1 1   33   11    5 o   28.180   1.0850   27.740   1.5890   28.610   1.4770 -0.8766000 2.170000 
1 1 1   33   11    6 o   40.650   0.6932   40.630   0.9574   40.660   1.0030 -0.2676000E-01 1.386000 
1 1 1   33   11    7 o   36.350   0.9942   30.670   1.4400   42.040   1.3710 -11.37000 1.988000 
1 1 1   33   11    8 o   55.710   0.6609   56.220   0.9177   55.190   0.9514 1.035000 1.322000 
1 1 1   33   11    9 o   75.310   0.5726   76.270   0.8680   74.350   0.7471 1.923000 1.145000 
1 1 1   33   11   10 o   69.740   0.5240   69.480   0.7446   70.000   0.7374 -0.5161000 1.048000 
1 1 1   33   11   11 o   31.740   0.8419   30.690   1.2050   32.800   1.1760 -2.111000 1.684000 
1 1 1   33   11   12 o   88.790   0.5335   88.850   0.7551   88.720   0.7538 0.1313000 1.067000 
1 1 1   33   11   13 o   22.870   1.0890   22.450   1.5360   23.290   1.5460 -0.8423000 2.179000 
1 1 1   33   11   14 o   57.880   0.5405   57.710   0.7641   58.050   0.7647 -0.3354000 1.081000 
1 1 1   33   11   15 o   25.870   1.0590   25.120   1.6360   26.620   1.3460 -1.503000 2.118000 
1 1 1   33   11   16 o   79.160   0.5067   79.890   0.7143   78.430   0.7189 1.456000 1.013000 
1 1 1   33   11   17 o   76.180   0.5093   76.260   0.7217   76.090   0.7187 0.1777000 1.019000 
1 1 1   33   11   18 o   33.930   0.7642   33.750   1.1160   34.110   1.0440 -0.3538000 1.528000 
1 1 1   33   11   19 o   24.300   1.0010   25.150   1.3460   23.450   1.4830 1.705000 2.003000 
1 1 1   33   11   20 o   31.830   0.7772   31.390   1.0820   32.280   1.1160 -0.8900000 1.554000 
1 1 1   33   11   21 o   28.160   0.8869   29.490   1.2030   26.840   1.3040 2.654000 1.774000 
1 1 1   33   11   22 o   20.990   1.2130   20.060   1.7910   21.920   1.6350 -1.859000 2.425000 
1 1 1   33   11   23 o   62.510   0.5311   61.730   0.7535   63.290   0.7487 -1.563000 1.062000 
1 1 1   33   11   24 o   58.620   0.5185   58.400   0.7669   58.850   0.6979 -0.4497000 1.037000 
1 1 1   33   11   25 o   64.930   0.5031   64.560   0.7382   65.310   0.6838 -0.7541000 1.006000 
1 1 1   33   11   26 o   38.780   0.6620   38.890   0.9654   38.670   0.9061 0.2220000 1.324000 
1 1 1   33   11   27 o   23.780   1.1070   24.310   1.4290   23.250   1.6900 1.061000 2.214000 
1 1 1   33   11   28 o   44.820   0.6614   46.050   0.8777   43.580   0.9896 2.465000 1.323000 
1 1 1   33   11   29 o   53.080   0.6672   53.530   0.8450   52.640   1.0330 0.8904000 1.334000 
1 1 1   33   11   30 o   7.3940   2.1720   6.8860   2.9750   7.9030   3.1650 -1.017000 4.344000 
1 1 1   33   11   31 f   29.210   0.9307   28.460   1.3120   29.970   1.3210 -1.511000 1.861000 
1 1 1   33   11   32 o   13.440   2.0170   11.900   3.0640   14.970   2.6250 -3.070000 4.035000 
1 1 1   33   11   33 o   23.230   1.1600   23.150   1.6390   23.310   1.6430 -0.1627000 2.321000 
1 1 1   33   11   34 o   26.890   0.9997   27.810   1.3280   25.980   1.4950 1.827000 1.999000 
1 1 1   33   11   35 o   8.5710   2.3880   9.0170   3.5590   8.1240   3.1850 0.8926000 4.776000 
1 1 1   33   11   36 o   17.290   1.9470   15.280   3.3190   19.290   2.0370 -4.011000 3.894000 
1 1 1   33   11   37 o   24.260   1.3990   24.700   2.0140   23.820   1.9430 0.8883000 2.798000 
1 1 1   33   11   38 o   48.160   0.7763   48.530   1.1860   47.800   1.0020 0.7304000 1.553000 
1 1 1   33   11   39 o   11.330   2.2170   13.880   3.0130   8.7850   3.2530 5.093000 4.434000 
1 1 1   33   11   40 o   22.460   1.2330   22.740   1.8440   22.180   1.6370 0.5590000 2.466000 
1 1 1   33   11   41 o   9.8180   2.2590   13.260   3.5070   6.3740   2.8500 6.887000 4.519000 
1 1 1   33   11   42 o   37.850   1.3360  ?   ?    37.850   1.3360      ?      ? 
1 1 1   33   11   43 o   15.250   1.7980   18.250   2.1770   12.250   2.8610 6.004000 3.595000 
1 1 1   33   11   44 o   18.480   1.5150   14.640   2.6000   22.320   1.5580 -7.680000 3.031000 
1 1 1   33   11   45 o   7.4540   2.1170   6.3230   2.8170   8.5860   3.1610 -2.263000 4.234000 
1 1 1   33   11   46 o   24.130   1.1020   23.250   1.6290   25.020   1.4850 -1.769000 2.205000 
1 1 1   33   11   47 f   13.430   2.0220   12.420   3.2270   14.440   2.4370 -2.013000 4.044000 
1 1 1   33   11   48 o   7.9330   2.1810   7.0390   3.0160   8.8270   3.1510 -1.788000 4.361000 
1 1 1   33   11   49 o   13.400   2.0070   17.570   2.5310   9.2300   3.1160 8.337000 4.014000 
1 1 1   33   11   50 o   6.9660   2.0780   7.4860   3.0700   6.4460   2.8000 1.040000 4.155000 
1 1 1   33   11   51 o   9.6990   2.2250   9.7560   3.1880   9.6410   3.1040 0.1146000 4.450000 
1 1 1   33   11   52 o   10.650   2.2420   9.7130   3.4360   11.580   2.8800 -1.871000 4.483000 
1 1 1   33   12    0 o   83.910   0.7709   83.910   0.7709   83.910   0.7709 0.000000 0.000000 
1 1 1   33   12    1 o   73.770   0.5339   73.080   0.7520   74.460   0.7579 -1.374000 1.068000 
1 1 1   33   12    2 o   39.080   0.8384   38.710   1.1760   39.440   1.1950 -0.7350000 1.677000 
1 1 1   33   12    3 o   44.840   0.6695   44.930   0.9369   44.760   0.9567 0.1732000 1.339000 
1 1 1   33   12    4 o   34.210   0.7862   34.280   1.1140   34.150   1.1100 0.1368000 1.572000 
1 1 1   33   12    5 o   39.150   0.8124   39.950   1.1330   38.360   1.1640 1.588000 1.625000 
1 1 1   33   12    6 o   66.940   0.6219   66.660   0.8832   67.220   0.8757 -0.5588000 1.244000 
1 1 1   33   12    7 o   16.550   1.5940   18.560   1.9940   14.540   2.4880 4.016000 3.188000 
1 1 1   33   12    8 o   82.110   0.5745   82.500   0.8693   81.720   0.7514 0.7853000 1.149000 
1 1 1   33   12    9 o   64.060   0.5312   64.250   0.7579   63.880   0.7444 0.3636000 1.062000 
1 1 1   33   12   10 o   47.290   0.6038   46.850   0.8876   47.730   0.8190 -0.8833000 1.208000 
1 1 1   33   12   11 f   11.630   2.0920   12.350   2.8840   10.920   3.0320 1.431000 4.185000 
1 1 1   33   12   12 o  113.700   0.5908  113.700   0.8358  113.700   0.8354 -0.4906000E-01 1.182000 
1 1 1   33   12   13 o   22.850   1.1060   23.800   1.4580   21.910   1.6640 1.896000 2.213000 
1 1 1   33   12   14 o   9.9570   2.1680   8.7200   3.1140   11.200   3.0170 -2.476000 4.336000 
1 1 1   33   12   15 o   67.470   0.5139   66.610   0.7314   68.340   0.7220 -1.733000 1.028000 
1 1 1   33   12   16 o   23.340   1.0610   24.450   1.4100   22.240   1.5850 2.203000 2.121000 
1 1 1   33   12   17 o   31.510   0.8085   31.170   1.1510   31.850   1.1350 -0.6779000 1.617000 
1 1 1   33   12   18 o   30.900   0.9455   28.670   1.2230   33.120   1.4420 -4.455000 1.891000 
1 1 1   33   12   19 o   52.080   0.5537   52.770   0.7633   51.400   0.8024 1.369000 1.107000 
1 1 1   33   12   20 o   48.040   0.5596   48.800   0.8224   47.270   0.7591 1.525000 1.119000 
1 1 1   33   12   21 o   21.330   1.1180   21.830   1.5930   20.830   1.5690 0.9957000 2.236000 
1 1 1   33   12   22 o   21.000   1.2260   24.170   1.4010   17.830   2.0130 6.343000 2.453000 
1 1 1   33   12   23 o   5.3220   1.7950   4.0730   2.0370   6.5710   2.9560 -2.498000 3.590000 
1 1 1   33   12   24 o  103.400   0.5695  104.200   0.8024  102.600   0.8083 1.554000 1.139000 
1 1 1   33   12   25 o   43.710   0.6512   44.160   0.8975   43.260   0.9439 0.9009000 1.302000 
1 1 1   33   12   26 f   38.580   0.7065   37.660   0.9913   39.490   1.0070 -1.839000 1.413000 
1 1 1   33   12   27 o   7.5180   2.1570   7.8670   3.0630   7.1680   3.0390 0.6992000 4.315000 
1 1 1   33   12   28 o   45.580   0.6431   45.630   0.8755   45.540   0.9423 0.8536000E-01 1.286000 
1 1 1   33   12   29 o   40.220   0.7066   39.880   0.9644   40.550   1.0330 -0.6744000 1.413000 
1 1 1   33   12   30 o   14.210   1.9560   14.560   2.5890   13.860   2.9340 0.7007000 3.913000 
1 1 1   33   12   31 o   22.450   1.4010   21.870   2.1560   23.040   1.7910 -1.172000 2.802000 
1 1 1   33   12   32 o   68.940   0.6058   68.950   0.9252   68.920   0.7823 0.2837000E-01 1.212000 
1 1 1   33   12   33 o   46.960   0.7408   47.020   1.1440   46.900   0.9421 0.1199000 1.482000 
1 1 1   33   12   34 o   43.160   0.7965   43.500   1.2140   42.810   1.0320 0.6955000 1.593000 
1 1 1   33   12   35 o   29.780   1.0250   29.830   1.4880   29.740   1.4110 0.8669000E-01 2.051000 
1 1 1   33   12   36 o   22.080   1.3170   25.260   1.6410   18.900   2.0620 6.366000 2.635000 
1 1 1   33   12   37 o   6.6850   2.1880   7.0640   3.2840   6.3050   2.8920 0.7589000 4.376000 
1 1 1   33   12   38 o   32.720   1.1540   27.320   1.9310   38.120   1.2640 -10.80000 2.308000 
1 1 1   33   12   39 o   13.730   2.0660   12.350   3.2420   15.110   2.5610 -2.756000 4.131000 
1 1 1   33   12   40 o   16.940   1.6330   17.990   2.3300   15.890   2.2880 2.103000 3.266000 
1 1 1   33   12   41 o   5.1670   2.4780  ?   ?    5.1670   2.4780      ?      ? 
1 1 1   33   12   42 o   8.2130   2.3040   9.2400   3.5140   7.1870   2.9810 2.053000 4.608000 
1 1 1   33   12   43 o   8.2180   2.1700   6.9540   2.9840   9.4830   3.1520 -2.529000 4.340000 
1 1 1   33   12   44 o   15.960   1.6300   16.820   2.2380   15.090   2.3720 1.728000 3.261000 
1 1 1   33   12   45 o   5.6170   1.8250   4.5020   2.2200   6.7310   2.8980 -2.229000 3.650000 
1 1 1   33   12   46 o   11.810   2.1280   13.060   2.8780   10.570   3.1360 2.490000 4.256000 
1 1 1   33   12   47 o   27.130   0.9991   28.650   1.4360   25.620   1.3900 3.032000 1.998000 
1 1 1   33   12   48 o   10.470   2.4430   10.380   3.4920   10.550   3.4170 -0.1712000 4.886000 
1 1 1   33   12   49 o   11.220   2.1380   14.760   2.9720   7.6780   3.0750 7.085000 4.276000 
1 1 1   33   12   50 o   12.010   2.1440   14.890   2.9960   9.1420   3.0670 5.744000 4.287000 
1 1 1   33   12   51 o   6.7790   2.0860   7.2590   3.1410   6.2990   2.7470 0.9594000 4.173000 
1 1 1   33   12   52 o   7.0060   2.1240   7.0430   3.1030   6.9690   2.9010 0.7375000E-01 4.248000 
1 1 1   33   13    0 o   74.090   1.0740   74.090   1.0740   74.090   1.0740 0.000000 0.000000 
1 1 1   33   13    1 f   30.050   1.1400   30.640   1.4140   29.460   1.7880 1.179000 2.280000 
1 1 1   33   13    2 o   13.360   2.2840   13.100   3.2750   13.630   3.1830 -0.5303000 4.567000 
1 1 1   33   13    3 o   86.510   0.7008   81.740   0.8478   91.280   1.1160 -9.546000 1.402000 
1 1 1   33   13    4 o   40.590   0.7482   40.730   1.0880   40.450   1.0270 0.2869000 1.496000 
1 1 1   33   13    5 o   39.340   0.8019   39.820   1.1160   38.870   1.1520 0.9466000 1.604000 
1 1 1   33   13    6 o   42.990   0.6578   42.430   0.9678   43.550   0.8912 -1.123000 1.316000 
1 1 1   33   13    7 o   92.680   0.5422   93.270   0.7785   92.090   0.7549 1.183000 1.084000 
1 1 1   33   13    8 o   93.550   0.5417   93.150   0.7646   93.950   0.7676 -0.7999000 1.083000 
1 1 1   33   13    9 o   32.960   0.7915   32.550   1.1460   33.380   1.0920 -0.8327000 1.583000 
1 1 1   33   13   10 o   13.240   1.8990   13.680   2.6210   12.800   2.7490 0.8781000 3.798000 
1 1 1   33   13   11 o   34.050   0.7556   33.510   1.0780   34.580   1.0590 -1.070000 1.511000 
1 1 1   33   13   12 o   57.930   0.5526   58.120   0.7799   57.740   0.7831 0.3742000 1.105000 
1 1 1   33   13   13 o   26.650   0.9403   26.570   1.3320   26.720   1.3280 -0.1520000 1.881000 
1 1 1   33   13   14 o   18.170   1.3510   16.850   2.0580   19.500   1.7530 -2.650000 2.703000 
1 1 1   33   13   15 o  101.800   0.5599  101.800   0.7932  101.800   0.7903 0.1141000E-01 1.120000 
1 1 1   33   13   16 o   53.160   0.5716   53.030   0.8194   53.300   0.7970 -0.2667000 1.143000 
1 1 1   33   13   17 o   29.330   0.8072   28.570   1.1620   30.090   1.1200 -1.522000 1.614000 
1 1 1   33   13   18 o   27.240   1.0270   26.540   1.2910   27.930   1.5980 -1.389000 2.055000 
1 1 1   33   13   19 o   44.880   0.6067   44.990   0.8301   44.770   0.8851 0.2150000 1.213000 
1 1 1   33   13   20 o   67.220   0.5767   64.920   0.7204   69.520   0.9008 -4.599000 1.153000 
1 1 1   33   13   21 o   20.080   1.4200   21.490   1.6530   18.670   2.3090 2.821000 2.840000 
1 1 1   33   13   22 o   51.480   0.6581   50.910   0.9212   52.050   0.9400 -1.135000 1.316000 
1 1 1   33   13   23 o   21.320   1.4670   20.560   1.7620   22.080   2.3460 -1.520000 2.934000 
1 1 1   33   13   24 o   70.420   0.5318   71.580   0.7419   69.250   0.7620 2.334000 1.064000 
1 1 1   33   13   25 o   30.660   0.8526   31.100   1.1520   30.210   1.2570 0.8835000 1.705000 
1 1 1   33   13   26 o   35.990   0.8550   35.600   1.3090   36.380   1.1000 -0.7739000 1.710000 
1 1 1   33   13   27 o   38.410   0.8515   38.970   1.3110   37.860   1.0860 1.108000 1.703000 
1 1 1   33   13   28 f   32.950   0.9414   33.040   1.4520   32.870   1.1990 0.1709000 1.883000 
1 1 1   33   13   29 o   23.560   1.2750   24.820   1.8940   22.300   1.7080 2.521000 2.550000 
1 1 1   33   13   30 o   32.540   1.0120   31.580   1.6170   33.510   1.2180 -1.923000 2.024000 
1 1 1   33   13   31 o   17.550   1.6660   15.710   2.6110   19.400   2.0700 -3.686000 3.332000 
1 1 1   33   13   32 o   84.880   0.6070   85.300   0.7929   84.450   0.9193 0.8596000 1.214000 
1 1 1   33   13   33 o   21.770   1.3890   19.470   2.1920   24.070   1.7060 -4.591000 2.777000 
1 1 1   33   13   34 o   23.490   1.2950   24.250   1.8430   22.730   1.8190 1.512000 2.590000 
1 1 1   33   13   35 o   21.990   1.3590   23.200   1.8550   20.780   1.9870 2.417000 2.718000 
1 1 1   33   13   36 o   6.0570   1.9770   6.1680   2.8530   5.9470   2.7390 0.2203000 3.955000 
1 1 1   33   13   37 o   14.860   2.1540   12.920   3.5230   16.800   2.4780 -3.879000 4.307000 
1 1 1   33   13   38 o   13.880   2.1530   15.970   2.8450   11.790   3.2320 4.173000 4.306000 
1 1 1   33   13   39 o   14.440   1.9840   17.380   2.4260   11.510   3.1410 5.869000 3.969000 
1 1 1   33   13   40 o   22.080   1.2680   21.420   1.9670   22.740   1.6020 -1.320000 2.536000 
1 1 1   33   13   41 o   21.290   1.2880   22.720   1.7510   19.860   1.8900 2.856000 2.577000 
1 1 1   33   13   42 o   29.820   0.9436   28.310   1.4540   31.330   1.2030 -3.018000 1.887000 
1 1 1   33   13   43 o   10.450   2.0890   8.1060   3.1510   12.800   2.7440 -4.691000 4.178000 
1 1 1   33   13   44 o   8.3390   2.1550   5.8740   2.8460   10.800   3.2370 -4.931000 4.310000 
1 1 1   33   13   45 o   17.040   1.5200   17.120   2.1650   16.960   2.1330 0.1623000 3.039000 
1 1 1   33   13   46 o   18.580   1.5030   15.800   2.4850   21.360   1.6930 -5.564000 3.007000 
1 1 1   33   13   47 o   14.280   1.9430   14.050   2.9760   14.500   2.4990 -0.4532000 3.886000 
1 1 1   33   13   48 o   11.500   2.2820   9.2020   3.4410   13.800   3.0000 -4.594000 4.565000 
1 1 1   33   13   49 o   15.530   1.8850   15.970   2.8790   15.100   2.4330 0.8708000 3.770000 
1 1 1   33   13   50 o   13.320   2.1080   13.390   3.2810   13.260   2.6490 0.1327000 4.217000 
1 1 1   33   13   51 o   8.6960   2.2740   8.3300   3.3640   9.0620   3.0620 -0.7316000 4.549000 
1 1 1   33   14    0 o   7.6670   3.0850   7.6670   3.0850   7.6670   3.0850 0.000000 0.000000 
1 1 1   33   14    1 o   7.4920   2.1620   6.8770   2.9540   8.1060   3.1570 -1.230000 4.323000 
1 1 1   33   14    2 o   33.480   0.8132   33.000   1.1660   33.950   1.1340 -0.9501000 1.626000 
1 1 1   33   14    3 o   62.020   0.5491   62.570   0.7873   61.470   0.7656 1.101000 1.098000 
1 1 1   33   14    4 o   40.370   0.6856   41.200   0.9505   39.530   0.9884 1.666000 1.371000 
1 1 1   33   14    5 o   67.760   0.5372   68.630   0.7621   66.900   0.7572 1.733000 1.074000 
1 1 1   33   14    6 o   43.720   0.6456   43.170   0.9216   44.260   0.9044 -1.088000 1.291000 
1 1 1   33   14    7 o   99.700   0.5581   98.720   0.7831  100.700   0.7955 -1.959000 1.116000 
1 1 1   33   14    8 f  105.600   0.5745  106.000   0.8157  105.100   0.8093 0.9058000 1.149000 
1 1 1   33   14    9 o   20.190   1.2450   19.300   1.7870   21.080   1.7350 -1.784000 2.491000 
1 1 1   33   14   10 o   32.850   0.7559   32.800   1.1110   32.890   1.0250 -0.9060000E-01 1.512000 
1 1 1   33   14   11 o   72.820   0.4969   72.850   0.7396   72.800   0.6639 0.4719000E-01 0.9939000 
1 1 1   33   14   12 o   38.720   0.7041   39.010   0.9949   38.430   0.9966 0.5791000 1.408000 
1 1 1   33   14   13 o   44.690   0.6149   44.180   0.8767   45.210   0.8624 -1.037000 1.230000 
1 1 1   33   14   14 o   46.970   0.6006   48.020   0.8463   45.920   0.8524 2.091000 1.201000 
1 1 1   33   14   15 o   83.030   0.5619   82.840   0.7385   83.220   0.8472 -0.3743000 1.124000 
1 1 1   33   14   16 o  102.200   0.5575  101.700   0.7825  102.600   0.7944 -0.8744000 1.115000 
1 1 1   33   14   17 o   8.8000   2.1590   7.0780   2.9240   10.520   3.1790 -3.443000 4.319000 
1 1 1   33   14   18 o   37.320   0.6934   36.950   0.9462   37.680   1.0140 -0.7202000 1.387000 
1 1 1   33   14   19 o   48.170   0.6446   49.900   0.7827   46.450   1.0240 3.451000 1.289000 
1 1 1   33   14   20 o   63.690   0.6270   64.230   0.8807   63.150   0.8927 1.074000 1.254000 
1 1 1   33   14   21 o   15.310   2.0120   15.240   2.8330   15.380   2.8590 -0.1428000 4.025000 
1 1 1   33   14   22 o   90.950   0.7736   92.270   1.1100   89.640   1.0780 2.631000 1.547000 
1 1 1   33   14   23 o   34.820   1.1350   33.890   1.6770   35.750   1.5290 -1.864000 2.270000 
1 1 1   33   14   24 o   50.010   0.6740   49.870   1.0210   50.160   0.8803 -0.2926000 1.348000 
1 1 1   33   14   25 o   62.870   0.5671   62.010   0.8303   63.730   0.7727 -1.723000 1.134000 
1 1 1   33   14   26 o   17.860   1.5350   17.870   2.2390   17.860   2.1000 0.6647000E-02 3.070000 
1 1 1   33   14   27 o   28.960   1.0150   27.470   1.5090   30.450   1.3590 -2.976000 2.030000 
1 1 1   33   14   28 o   35.540   0.8252   35.450   1.1860   35.620   1.1470 -0.1700000 1.650000 
1 1 1   33   14   29 o   35.880   0.8290   37.210   1.1620   34.560   1.1820 2.650000 1.658000 
1 1 1   33   14   30 o   46.470   0.7039   45.740   1.0360   47.210   0.9538 -1.474000 1.408000 
1 1 1   33   14   31 o   29.860   1.0230   30.320   1.4740   29.390   1.4180 0.9376000 2.046000 
1 1 1   33   14   32 o   9.8660   2.3560   11.600   3.3980   8.1290   3.2660 3.476000 4.713000 
1 1 1   33   14   33 o   47.710   0.6915   48.440   0.9752   46.970   0.9807 1.469000 1.383000 
1 1 1   33   14   34 o   49.630   0.6893   51.190   0.9559   48.070   0.9935 3.118000 1.379000 
1 1 1   33   14   35 o   50.330   0.6675   51.870   0.9432   48.780   0.9447 3.088000 1.335000 
1 1 1   33   14   36 o   28.740   1.1270   27.050   1.6540   30.430   1.5300 -3.377000 2.253000 
1 1 1   33   14   37 o   31.410   1.0570   32.730   1.4750   30.080   1.5130 2.652000 2.113000 
1 1 1   33   14   38 o   26.450   1.0730   28.160   1.4820   24.740   1.5530 3.421000 2.147000 
1 1 1   33   14   39 o   7.0420   2.1380   7.7960   3.2160   6.2870   2.8200 1.509000 4.277000 
1 1 1   33   14   40 o   22.980   1.2110   22.310   1.8500   23.660   1.5620 -1.349000 2.421000 
1 1 1   33   14   41 o   36.170   0.8219   34.180   1.2630   38.170   1.0520 -3.989000 1.644000 
1 1 1   33   14   42 o   34.910   0.7830   34.990   1.1470   34.820   1.0660 0.1730000 1.566000 
1 1 1   33   14   43 o   9.2970   2.0800   6.8230   2.9700   11.770   2.9120 -4.949000 4.160000 
1 1 1   33   14   44 o   5.6610   1.8170   4.4050   2.1650   6.9170   2.9180 -2.512000 3.634000 
1 1 1   33   14   45 o   20.520   1.2790   20.180   1.9110   20.870   1.7020 -0.6885000 2.559000 
1 1 1   33   14   46 o   16.780   1.5620   16.770   2.3190   16.790   2.0930 -0.1976000E-01 3.123000 
1 1 1   33   14   47 o   6.1870   2.0180   4.5990   2.2980   7.7750   3.3180 -3.177000 4.036000 
1 1 1   33   14   48 o   6.4480   2.0470   7.6530   3.2740   5.2440   2.4590 2.409000 4.094000 
1 1 1   33   14   49 o   14.720   1.9770   16.370   2.9190   13.070   2.6670 3.300000 3.954000 
1 1 1   33   14   50 o   11.890   2.0170   13.660   2.6170   10.120   3.0700 3.536000 4.034000 
1 1 1   33   14   51 f   10.150   2.0860   7.8160   3.0650   12.490   2.8320 -4.673000 4.173000 
1 1 1   33   15    0 f   16.300   2.5040   16.300   2.5040   16.300   2.5040 0.000000 0.000000 
1 1 1   33   15    1 o   17.470   1.7020   17.240   2.5710   17.710   2.2320 -0.4764000 3.405000 
1 1 1   33   15    2 o   85.580   0.5440   85.660   0.7688   85.500   0.7697 0.1606000 1.088000 
1 1 1   33   15    3 o   8.2710   2.2240   8.1370   3.0880   8.4050   3.2010 -0.2686000 4.448000 
1 1 1   33   15    4 o   31.050   0.8698   31.460   1.1540   30.640   1.3010 0.8233000 1.740000 
1 1 1   33   15    5 o   38.120   0.7334   38.110   0.9877   38.140   1.0840 -0.3373000E-01 1.467000 
1 1 1   33   15    6 o   36.780   0.7638   36.510   1.0900   37.060   1.0700 -0.5442000 1.528000 
1 1 1   33   15    7 o   19.880   1.3320   21.410   1.7790   18.350   1.9830 3.056000 2.664000 
1 1 1   33   15    8 o   33.520   0.8592   32.600   1.2890   34.440   1.1370 -1.837000 1.718000 
1 1 1   33   15    9 o   26.660   1.0650   27.670   1.5470   25.650   1.4630 2.021000 2.129000 
1 1 1   33   15   10 o   46.750   0.6599   47.670   0.9824   45.840   0.8813 1.823000 1.320000 
1 1 1   33   15   11 o   78.800   0.5834   78.220   0.8779   79.380   0.7685 -1.156000 1.167000 
1 1 1   33   15   12 o   32.510   0.9054   32.630   1.3440   32.390   1.2140 0.2401000 1.811000 
1 1 1   33   15   13 o   39.470   0.7813   38.570   1.1780   40.380   1.0260 -1.810000 1.563000 
1 1 1   33   15   14 o   75.600   0.5663   76.080   0.8499   75.120   0.7487 0.9590000 1.133000 
1 1 1   33   15   15 o   73.310   0.5285   73.040   0.7503   73.580   0.7447 -0.5443000 1.057000 
1 1 1   33   15   16 o   44.190   0.6540   43.300   0.9329   45.070   0.9169 -1.775000 1.308000 
1 1 1   33   15   17 o   24.220   1.0870   24.610   1.5190   23.830   1.5550 0.7799000 2.173000 
1 1 1   33   15   18 o   50.750   0.6453   49.080   0.8650   52.410   0.9577 -3.331000 1.291000 
1 1 1   33   15   19 o   33.810   0.8240   33.170   1.2020   34.460   1.1270 -1.298000 1.648000 
1 1 1   33   15   20 o   52.750   0.7614   52.480   0.9635   53.010   1.1790 -0.5327000 1.523000 
1 1 1   33   15   21 o   34.790   0.8509   34.780   1.1180   34.800   1.2830 -0.1652000E-01 1.702000 
1 1 1   33   15   22 o   87.200   0.5527   86.710   0.7890   87.680   0.7743 -0.9668000 1.105000 
1 1 1   33   15   23 o   39.130   0.7542   39.700   1.0970   38.560   1.0350 1.144000 1.508000 
1 1 1   33   15   24 o   43.650   0.7559   42.340   1.1800   44.950   0.9458 -2.615000 1.512000 
1 1 1   33   15   25 o   57.100   0.5939   57.310   0.8732   56.890   0.8051 0.4207000 1.188000 
1 1 1   33   15   26 o   64.140   0.5724   63.550   0.8348   64.740   0.7835 -1.185000 1.145000 
1 1 1   33   15   27 o   44.730   0.7047   44.780   0.9993   44.670   0.9939 0.1053000 1.409000 
1 1 1   33   15   28 o   5.8390   1.9220   5.3250   2.5680   6.3540   2.8590 -1.029000 3.844000 
1 1 1   33   15   29 o   38.730   0.7953   38.460   1.1790   38.990   1.0680 -0.5273000 1.591000 
1 1 1   33   15   30 o   56.170   0.6180   55.700   0.9038   56.650   0.8430 -0.9525000 1.236000 
1 1 1   33   15   31 o   57.920   0.6143   57.790   0.8816   58.050   0.8557 -0.2545000 1.229000 
1 1 1   33   15   32 o   25.070   1.2160   24.680   1.7630   25.470   1.6770 -0.7957000 2.433000 
1 1 1   33   15   33 o   45.710   0.7380   46.740   1.0530   44.670   1.0340 2.063000 1.476000 
1 1 1   33   15   34 o   24.090   1.3040   24.100   1.9650   24.070   1.7140 0.3115000E-01 2.608000 
1 1 1   33   15   35 o   16.680   1.9020   20.260   2.2260   13.110   3.0860 7.149000 3.805000 
1 1 1   33   15   36 o   31.110   1.2550   33.670   1.5810   28.550   1.9490 5.117000 2.510000 
1 1 1   33   15   37 o   32.590   0.9215   32.800   1.3500   32.370   1.2540 0.4301000 1.843000 
1 1 1   33   15   38 o   21.890   1.3630   20.180   2.2090   23.610   1.5970 -3.425000 2.726000 
1 1 1   33   15   39 o   9.0030   2.3200   9.3150   3.3310   8.6920   3.2310 0.6227000 4.641000 
1 1 1   33   15   40 o   38.740   0.7651   38.330   1.1390   39.150   1.0220 -0.8239000 1.530000 
1 1 1   33   15   41 o   33.350   0.8349   31.980   1.2440   34.720   1.1130 -2.736000 1.670000 
1 1 1   33   15   42 o   15.190   1.8660   12.330   3.1520   18.040   1.9980 -5.706000 3.732000 
1 1 1   33   15   43 o   19.330   1.3790   22.340   1.6450   16.320   2.2130 6.021000 2.757000 
1 1 1   33   15   44 o   12.010   2.0600   13.660   2.7190   10.370   3.0950 3.288000 4.119000 
1 1 1   33   15   45 o   9.6840   2.2280   10.980   3.2070   8.3850   3.0930 2.598000 4.456000 
1 1 1   33   15   46 o   8.4210   2.3500   8.6730   3.3840   8.1680   3.2610 0.5046000 4.699000 
1 1 1   33   15   47 o   12.050   3.5710   12.050   3.5710  ?   ?       ?      ? 
1 1 1   33   15   48 o   13.180   2.1590   14.210   3.2490   12.150   2.8440 2.062000 4.318000 
1 1 1   33   15   49 o   10.460   2.1870   9.6040   3.1720   11.310   3.0100 -1.709000 4.373000 
1 1 1   33   15   50 o   8.9540   1.9930   6.0640   2.7230   11.850   2.9120 -5.782000 3.987000 
1 1 1   33   15   51 o   11.460   1.8570   15.770   2.2800   7.1600   2.9330 8.609000 3.715000 
1 1 1   33   16    0 o   41.470   1.0540   41.470   1.0540   41.470   1.0540 0.000000 0.000000 
1 1 1   33   16    1 o   40.690   0.7344   39.180   1.0730   42.190   1.0030 -3.017000 1.469000 
1 1 1   33   16    2 o   54.660   0.5931   54.350   0.8294   54.980   0.8481 -0.6347000 1.186000 
1 1 1   33   16    3 o   23.070   1.2790   21.750   1.9170   24.390   1.6940 -2.638000 2.558000 
1 1 1   33   16    4 o   39.470   0.7317   38.780   1.0530   40.170   1.0160 -1.391000 1.463000 
1 1 1   33   16    5 o   79.180   0.5494   78.760   0.7866   79.610   0.7673 -0.8505000 1.099000 
1 1 1   33   16    6 o   80.790   0.5471   80.710   0.7895   80.860   0.7576 -0.1563000 1.094000 
1 1 1   33   16    7 o   17.180   1.6030   17.350   2.2650   17.020   2.2690 0.3380000 3.206000 
1 1 1   33   16    8 f   34.290   0.8373   34.320   1.1970   34.270   1.1710 0.4670000E-01 1.675000 
1 1 1   33   16    9 o   24.150   1.1330   23.550   1.7130   24.750   1.4840 -1.193000 2.266000 
1 1 1   33   16   10 o   46.790   0.6431   46.530   0.9269   47.060   0.8917 -0.5316000 1.286000 
1 1 1   33   16   11 o   48.330   0.6686   49.150   1.0000   47.520   0.8876 1.636000 1.337000 
1 1 1   33   16   12 o   64.710   0.5517   64.920   0.7806   64.490   0.7798 0.4252000 1.103000 
1 1 1   33   16   13 o   33.040   0.8481   32.230   1.2520   33.840   1.1450 -1.609000 1.696000 
1 1 1   33   16   14 o   48.070   0.6307   47.220   0.9200   48.910   0.8630 -1.688000 1.261000 
1 1 1   33   16   15 o   78.550   0.5354   78.330   0.7565   78.780   0.7578 -0.4479000 1.071000 
1 1 1   33   16   16 o   88.760   0.5469   88.430   0.7789   89.080   0.7681 -0.6501000 1.094000 
1 1 1   33   16   17 f   34.720   0.8121   35.360   1.0800   34.080   1.2130 1.282000 1.624000 
1 1 1   33   16   18 o   43.770   0.6695   44.370   0.9519   43.160   0.9416 1.212000 1.339000 
1 1 1   33   16   19 o   62.380   0.6061   62.290   0.9278   62.460   0.7801 -0.1699000 1.212000 
1 1 1   33   16   20 o   65.220   0.5541   64.990   0.8065   65.450   0.7600 -0.4681000 1.108000 
1 1 1   33   16   21 o   16.320   1.7190   16.290   2.4440   16.360   2.4190 -0.6949000E-01 3.439000 
1 1 1   33   16   22 o   73.000   0.5504   73.010   0.7879   72.990   0.7689 0.2461000E-01 1.101000 
1 1 1   33   16   23 o   50.000   0.6416   50.460   0.9417   49.540   0.8717 0.9195000 1.283000 
1 1 1   33   16   24 o   68.870   0.5548   69.490   0.7890   68.260   0.7803 1.231000 1.110000 
1 1 1   33   16   25 o   15.860   1.9080   19.300   2.2790   12.430   3.0620 6.867000 3.817000 
1 1 1   33   16   26 o   55.500   0.6124   56.250   0.8979   54.750   0.8330 1.507000 1.225000 
1 1 1   33   16   27 o   37.570   0.8736   38.010   1.1690   37.130   1.2980 0.8876000 1.747000 
1 1 1   33   16   28 o   48.720   0.6559   48.910   0.9215   48.530   0.9336 0.3789000 1.312000 
1 1 1   33   16   29 o   40.710   0.7614   41.960   1.0770   39.460   1.0770 2.493000 1.523000 
1 1 1   33   16   30 o   25.090   1.2340   22.470   1.9780   27.710   1.4750 -5.242000 2.467000 
1 1 1   33   16   31 o   13.360   2.1970   12.790   3.2060   13.940   3.0050 -1.150000 4.394000 
1 1 1   33   16   32 o   35.870   0.8534   36.050   1.2050   35.700   1.2090 0.3453000 1.707000 
1 1 1   33   16   33 o   40.910   0.7708   41.200   1.0950   40.620   1.0850 0.5755000 1.542000 
1 1 1   33   16   34 o   21.670   1.3450   21.670   1.9640   21.660   1.8390 0.1488000E-01 2.690000 
1 1 1   33   16   35 o   24.880   1.3360   23.830   1.9000   25.920   1.8780 -2.091000 2.672000 
1 1 1   33   16   36 o   24.940   1.3580   23.640   1.9440   26.250   1.8960 -2.613000 2.716000 
1 1 1   33   16   37 o   43.020   0.7319   42.520   1.0690   43.530   1.0000 -1.012000 1.464000 
1 1 1   33   16   38 o   10.620   2.2630   9.1360   3.3560   12.100   3.0360 -2.966000 4.526000 
1 1 1   33   16   39 o   5.3870   1.8070   5.2040   2.5160   5.5700   2.5940 -0.3658000 3.614000 
1 1 1   33   16   40 o   31.310   0.9695   31.210   1.4960   31.420   1.2340 -0.2026000 1.939000 
1 1 1   33   16   41 o   31.430   0.9553   31.940   1.4740   30.920   1.2150 1.018000 1.911000 
1 1 1   33   16   42 o   4.5740   1.5900   4.2260   2.1120   4.9220   2.3770 -0.6960000 3.180000 
1 1 1   33   16   43 o   8.6240   1.9620   5.7050   2.6390   11.540   2.9040 -5.839000 3.924000 
1 1 1   33   16   44 o   16.030   1.8520   12.930   3.1840   19.130   1.8920 -6.200000 3.703000 
1 1 1   33   16   45 o   22.810   1.3630   22.430   2.0870   23.190   1.7540 -0.7636000 2.726000 
1 1 1   33   16   46 o   12.110   2.3000   15.870   3.2010   8.3450   3.3040 7.523000 4.600000 
1 1 1   33   16   47 o   13.580   1.8110   14.200   2.4350   12.950   2.6830 1.243000 3.623000 
1 1 1   33   16   48 o   11.160   2.1400   11.730   3.0220   10.590   3.0310 1.140000 4.280000 
1 1 1   33   16   49 o   8.3180   2.0590   6.1600   2.7460   10.480   3.0690 -4.315000 4.119000 
1 1 1   33   16   50 o   11.650   2.0640   10.550   3.0600   12.740   2.7690 -2.193000 4.127000 
1 1 1   33   17    0 o   12.920   3.0350   12.920   3.0350   12.920   3.0350 0.000000 0.000000 
1 1 1   33   17    1 o   43.810   0.6976   43.910   0.9871   43.710   0.9859 0.2002000 1.395000 
1 1 1   33   17    2 o   73.060   0.5514   72.270   0.7787   73.860   0.7809 -1.587000 1.103000 
1 1 1   33   17    3 o   43.030   0.7392   42.660   1.0550   43.390   1.0360 -0.7333000 1.478000 
1 1 1   33   17    4 o   41.150   0.7255   39.670   1.0340   42.640   1.0170 -2.961000 1.451000 
1 1 1   33   17    5 f   58.510   0.5917   57.420   0.8571   59.600   0.8161 -2.185000 1.183000 
1 1 1   33   17    6 o   86.840   0.5504   87.220   0.7849   86.470   0.7719 0.7458000 1.101000 
1 1 1   33   17    7 o   36.410   0.8081   36.990   1.1320   35.820   1.1530 1.178000 1.616000 
1 1 1   33   17    8 o   26.020   1.0700   26.900   1.4880   25.140   1.5370 1.763000 2.140000 
1 1 1   33   17    9 o   10.730   2.0500   7.0790   3.0250   14.390   2.7680 -7.309000 4.101000 
1 1 1   33   17   10 o   70.530   0.5458   70.770   0.7694   70.290   0.7743 0.4867000 1.092000 
1 1 1   33   17   11 o   39.680   0.7069   40.410   1.0140   38.950   0.9850 1.454000 1.414000 
1 1 1   33   17   12 o   60.830   0.6333   61.100   0.9000   60.560   0.8912 0.5417000 1.267000 
1 1 1   33   17   13 o   60.380   0.5737   59.960   0.8254   60.800   0.7970 -0.8435000 1.147000 
1 1 1   33   17   14 o   53.390   0.6001   52.940   0.8630   53.850   0.8342 -0.9099000 1.200000 
1 1 1   33   17   15 o   70.480   0.5381   71.280   0.7635   69.680   0.7586 1.594000 1.076000 
1 1 1   33   17   16 o   78.510   0.5395   78.250   0.7726   78.770   0.7533 -0.5143000 1.079000 
1 1 1   33   17   17 o   17.480   1.7170   19.140   2.4300   15.810   2.4250 3.336000 3.433000 
1 1 1   33   17   18 o   22.870   1.3170   22.650   1.9250   23.090   1.7990 -0.4413000 2.635000 
1 1 1   33   17   19 o   56.860   0.5817   56.300   0.8300   57.410   0.8152 -1.116000 1.163000 
1 1 1   33   17   20 o   48.180   0.8494   49.450   1.0630   46.910   1.3250 2.535000 1.699000 
1 1 1   33   17   21 o   30.120   0.9574   30.210   1.3470   30.030   1.3610 0.1709000 1.915000 
1 1 1   33   17   22 o   17.560   1.6490   19.690   2.0680   15.440   2.5680 4.251000 3.297000 
1 1 1   33   17   23 o   52.210   0.6244   52.460   0.9039   51.960   0.8617 0.4975000 1.249000 
1 1 1   33   17   24 o   35.410   0.8318   34.780   1.2100   36.050   1.1420 -1.274000 1.664000 
1 1 1   33   17   25 o   13.720   2.0830   14.280   2.9340   13.160   2.9580 1.111000 4.166000 
1 1 1   33   17   26 o   11.630   2.2070   9.0640   3.4110   14.200   2.8000 -5.132000 4.413000 
1 1 1   33   17   27 o   20.560   1.4160   21.710   1.9580   19.410   2.0450 2.298000 2.831000 
1 1 1   33   17   28 o   31.870   0.9381   32.540   1.3400   31.200   1.3130 1.345000 1.876000 
1 1 1   33   17   29 o   38.370   0.8197   38.250   1.2020   38.490   1.1150 -0.2445000 1.639000 
1 1 1   33   17   30 o   20.900   1.4200   21.490   1.9690   20.320   2.0480 1.174000 2.841000 
1 1 1   33   17   31 o   24.570   1.2040   24.240   1.7350   24.910   1.6680 -0.6701000 2.407000 
1 1 1   33   17   32 o   33.300   0.9185   33.480   1.3240   33.110   1.2740 0.3713000 1.837000 
1 1 1   33   17   33 o   18.180   1.6620   18.900   2.2880   17.460   2.4110 1.443000 3.324000 
1 1 1   33   17   34 f   24.810   1.1790   25.320   1.6730   24.300   1.6620 1.011000 2.358000 
1 1 1   33   17   35 o   50.250   0.7076   49.470   0.9571   51.040   1.0420 -1.571000 1.415000 
1 1 1   33   17   36 o   23.450   1.2670   23.030   1.8910   23.860   1.6860 -0.8283000 2.533000 
1 1 1   33   17   37 o   25.180   1.1330   25.160   1.6740   25.200   1.5280 -0.4645000E-01 2.266000 
1 1 1   33   17   38 o   11.410   2.2330   9.7520   3.4050   13.070   2.8900 -3.314000 4.466000 
1 1 1   33   17   39 o   10.980   1.8910   16.250   2.6940   5.7050   2.6540 10.55000 3.781000 
1 1 1   33   17   40 o   34.260   0.8604   33.740   1.3070   34.790   1.1190 -1.058000 1.721000 
1 1 1   33   17   41 o   31.320   0.9583   32.020   1.4740   30.620   1.2260 1.402000 1.917000 
1 1 1   33   17   42 o   30.260   0.9681   33.200   1.4250   27.320   1.3110 5.890000 1.936000 
1 1 1   33   17   43 o   20.550   1.3830   19.800   2.2100   21.300   1.6620 -1.492000 2.766000 
1 1 1   33   17   44 o   19.880   1.4580   22.020   2.1080   17.740   2.0150 4.284000 2.916000 
1 1 1   33   17   45 o   8.7810   2.2450   7.4460   3.1280   10.120   3.2210 -2.669000 4.490000 
1 1 1   33   17   46 o   6.5910   2.0450   5.1850   2.4960   7.9980   3.2410 -2.813000 4.090000 
1 1 1   33   17   47 o   10.600   2.1030   8.8540   3.1640   12.350   2.7710 -3.496000 4.205000 
1 1 1   33   17   48 o   8.6730   2.2280   8.2860   3.1870   9.0590   3.1150 -0.7725000 4.456000 
1 1 1   33   17   49 o   6.5260   2.0040   6.6230   2.8620   6.4290   2.8060 0.1942000 4.008000 
1 1 1   33   17   50 o   6.6590   2.0330   6.6330   2.8610   6.6850   2.8890 -0.5242000E-01 4.066000 
1 1 1   33   18    0 o   64.890   0.8038   64.890   0.8038   64.890   0.8038 0.000000 0.000000 
1 1 1   33   18    1 o   55.070   0.6082   54.410   0.8668   55.740   0.8533 -1.333000 1.216000 
1 1 1   33   18    2 o   21.500   1.3250   23.780   1.6710   19.230   2.0560 4.546000 2.649000 
1 1 1   33   18    3 o   26.770   1.0910   26.660   1.5840   26.890   1.5010 -0.2346000 2.182000 
1 1 1   33   18    4 o   74.170   0.5527   73.970   0.7751   74.370   0.7880 -0.4025000 1.105000 
1 1 1   33   18    5 o   23.560   1.1920   24.520   1.6980   22.610   1.6730 1.912000 2.383000 
1 1 1   33   18    6 o   82.870   0.5545   83.080   0.7887   82.650   0.7798 0.4273000 1.109000 
1 1 1   33   18    7 f   10.550   2.3370   9.7990   3.3600   11.290   3.2490 -1.494000 4.674000 
1 1 1   33   18    8 o   77.800   0.5534   78.020   0.7824   77.570   0.7827 0.4499000 1.107000 
1 1 1   33   18    9 o   27.190   1.0250   27.780   1.4400   26.600   1.4600 1.179000 2.050000 
1 1 1   33   18   10 o   34.600   0.8637   35.970   1.1310   33.240   1.3060 2.722000 1.727000 
1 1 1   33   18   11 o   41.120   0.6920   41.990   0.9902   40.250   0.9671 1.743000 1.384000 
1 1 1   33   18   12 o   56.780   0.5843   57.170   0.8315   56.380   0.8210 0.7883000 1.169000 
1 1 1   33   18   13 o   30.580   0.9295   29.510   1.3960   31.650   1.2280 -2.140000 1.859000 
1 1 1   33   18   14 o   48.860   0.6378   47.820   0.9334   49.900   0.8695 -2.080000 1.276000 
1 1 1   33   18   15 o   27.960   0.9824   26.430   1.4740   29.500   1.2990 -3.068000 1.965000 
1 1 1   33   18   16 o   24.390   1.1420   25.390   1.5920   23.380   1.6380 2.013000 2.284000 
1 1 1   33   18   17 f   25.910   1.2030   24.650   1.9350   27.160   1.4290 -2.516000 2.406000 
1 1 1   33   18   18 o   11.370   2.0360   7.6930   3.1700   15.040   2.5570 -7.350000 4.073000 
1 1 1   33   18   19 o   41.060   0.7078   42.240   0.9990   39.880   1.0030 2.367000 1.416000 
1 1 1   33   18   20 o   35.600   0.8054   36.550   1.1080   34.650   1.1690 1.905000 1.611000 
1 1 1   33   18   21 o   78.150   0.5518   79.590   0.7867   76.700   0.7740 2.886000 1.104000 
1 1 1   33   18   22 o   28.400   1.0430   27.990   1.5460   28.800   1.3990 -0.8058000 2.085000 
1 1 1   33   18   23 o   40.940   0.7342   41.130   1.0430   40.750   1.0340 0.3762000 1.468000 
1 1 1   33   18   24 o   25.250   1.1250   24.540   1.6700   25.960   1.5090 -1.425000 2.251000 
1 1 1   33   18   25 o   25.330   1.2780   26.960   1.5990   23.700   1.9950 3.260000 2.557000 
1 1 1   33   18   26 o   60.080   0.5934   59.440   0.8601   60.720   0.8178 -1.287000 1.187000 
1 1 1   33   18   27 o   17.600   1.6840   18.860   2.2790   16.340   2.4800 2.523000 3.368000 
1 1 1   33   18   28 o   27.790   1.2610   25.150   1.9610   30.430   1.5860 -5.273000 2.522000 
1 1 1   33   18   29 o   38.760   0.7905   39.290   1.1580   38.230   1.0770 1.063000 1.581000 
1 1 1   33   18   30 o   21.080   1.4110   21.430   2.0530   20.740   1.9350 0.6854000 2.821000 
1 1 1   33   18   31 o   15.650   1.9690   18.550   2.3920   12.750   3.1280 5.804000 3.938000 
1 1 1   33   18   32 o   33.970   0.8882   35.180   1.2670   32.770   1.2450 2.407000 1.776000 
1 1 1   33   18   33 o   30.930   0.9773   31.690   1.3830   30.170   1.3810 1.522000 1.955000 
1 1 1   33   18   34 o   10.500   2.1110   6.9170   3.0730   14.090   2.8950 -7.174000 4.222000 
1 1 1   33   18   35 o   51.630   0.6525   52.530   0.9449   50.730   0.9002 1.804000 1.305000 
1 1 1   33   18   36 o   11.080   2.2930   9.7650   3.3940   12.390   3.0850 -2.625000 4.587000 
1 1 1   33   18   37 o   11.960   2.2120   14.290   2.9770   9.6310   3.2710 4.658000 4.423000 
1 1 1   33   18   38 o   4.2610   1.5080   4.2760   2.1390   4.2460   2.1260 0.2931000E-01 3.016000 
1 1 1   33   18   39 o   12.910   2.1160   14.860   2.7730   10.970   3.1980 3.888000 4.233000 
1 1 1   33   18   40 o   23.320   1.3640   20.720   2.2760   25.920   1.5050 -5.200000 2.729000 
1 1 1   33   18   41 o   29.940   1.1610   30.940   1.9340   28.940   1.2860 2.002000 2.323000 
1 1 1   33   18   42 o   28.820   1.0410   30.090   1.6240   27.550   1.3010 2.548000 2.081000 
1 1 1   33   18   43 o   21.310   1.1830   19.480   1.8100   23.130   1.5230 -3.650000 2.366000 
1 1 1   33   18   44 o   8.9830   2.3270   8.9150   3.3870   9.0510   3.1930 -0.1366000 4.655000 
1 1 1   33   18   45 o   8.4860   2.2920   6.4160   2.9070   10.560   3.5440 -4.140000 4.584000 
1 1 1   33   18   46 o   7.7020   2.2010   8.0200   3.2120   7.3840   3.0110 0.6361000 4.402000 
1 1 1   33   18   47 f   11.710   2.0820   14.480   2.7030   8.9440   3.1680 5.534000 4.164000 
1 1 1   33   18   48 o   6.7900   2.0340   5.9980   2.7200   7.5810   3.0250 -1.583000 4.068000 
1 1 1   33   18   49 o   8.2110   2.1850   8.1570   3.0810   8.2660   3.0990 -0.1094000 4.370000 
1 1 1   33   19    0 o   15.460   2.5860   15.460   2.5860   15.460   2.5860 0.000000 0.000000 
1 1 1   33   19    1 o   59.140   0.5862   58.330   0.8256   59.960   0.8325 -1.631000 1.172000 
1 1 1   33   19    2 o   30.270   1.0000   27.620   1.4250   32.910   1.4030 -5.298000 2.000000 
1 1 1   33   19    3 o   48.080   0.6717   47.150   0.9336   49.020   0.9660 -1.865000 1.343000 
1 1 1   33   19    4 o   8.4940   2.2720   9.4070   3.3240   7.5800   3.0980 1.826000 4.544000 
1 1 1   33   19    5 o   37.500   0.7900   38.710   1.1300   36.290   1.1040 2.421000 1.580000 
1 1 1   33   19    6 o   49.300   0.6921   46.890   0.9319   51.710   1.0230 -4.818000 1.384000 
1 1 1   33   19    7 f   50.220   0.6771   49.730   0.9281   50.700   0.9862 -0.9719000 1.354000 
1 1 1   33   19    8 o   85.270   0.5556   85.250   0.7945   85.290   0.7769 -0.4690000E-01 1.111000 
1 1 1   33   19    9 o   6.9010   2.1100   6.8510   2.9660   6.9510   3.0010 -0.9984000E-01 4.219000 
1 1 1   33   19   10 o   21.390   1.2580   19.580   1.9270   23.200   1.6170 -3.616000 2.516000 
1 1 1   33   19   11 o   49.410   0.6192   48.840   0.8934   49.990   0.8576 -1.152000 1.238000 
1 1 1   33   19   12 o   44.530   0.6871   43.420   1.0100   45.640   0.9322 -2.217000 1.374000 
1 1 1   33   19   13 o   37.950   0.8367   38.280   1.1270   37.630   1.2370 0.6529000 1.673000 
1 1 1   33   19   14 o   17.920   1.5510   17.350   2.3250   18.490   2.0530 -1.140000 3.102000 
1 1 1   33   19   15 o   48.480   0.7961   48.850   1.0320   48.110   1.2130 0.7409000 1.592000 
1 1 1   33   19   16 o   6.5280   2.0120   8.0140   3.2070   5.0420   2.4310 2.973000 4.024000 
1 1 1   33   19   17 o   20.010   1.3910   19.090   2.1130   20.930   1.8100 -1.836000 2.783000 
1 1 1   33   19   18 o   30.350   1.0070   29.750   1.5550   30.940   1.2800 -1.196000 2.014000 
1 1 1   33   19   19 o   55.070   0.6004   54.670   0.8478   55.480   0.8503 -0.8125000 1.201000 
1 1 1   33   19   20 o   38.920   0.7560   39.030   1.0650   38.810   1.0730 0.2252000 1.512000 
1 1 1   33   19   21 o   83.850   0.5489   84.240   0.7644   83.450   0.7880 0.7840000 1.098000 
1 1 1   33   19   22 o   34.690   0.8620   35.770   1.2350   33.600   1.2020 2.175000 1.724000 
1 1 1   33   19   23 o   15.770   1.9410   12.950   3.2170   18.580   2.1730 -5.637000 3.882000 
1 1 1   33   19   24 o   52.510   0.6365   51.130   0.9300   53.890   0.8692 -2.760000 1.273000 
1 1 1   33   19   25 o   31.200   0.9597   31.340   1.3870   31.060   1.3260 0.2760000 1.919000 
1 1 1   33   19   26 o   44.070   0.7162   44.400   1.0410   43.740   0.9838 0.6589000 1.432000 
1 1 1   33   19   27 o   8.4590   2.3520   8.2010   3.3150   8.7160   3.3360 -0.5150000 4.703000 
1 1 1   33   19   28 o   33.250   1.0990   31.260   1.6640   35.240   1.4380 -3.978000 2.199000 
1 1 1   33   19   29 o   28.520   1.0550   27.890   1.5710   29.160   1.4090 -1.271000 2.110000 
1 1 1   33   19   30 o   30.960   0.9941   30.970   1.4690   30.940   1.3400 0.3156000E-01 1.988000 
1 1 1   33   19   31 o   21.190   1.3860   22.200   1.9040   20.190   2.0150 2.013000 2.773000 
1 1 1   33   19   32 o   29.980   0.9762   30.650   1.3860   29.310   1.3750 1.333000 1.952000 
1 1 1   33   19   33 f   27.390   1.1060   26.800   1.6450   27.980   1.4770 -1.182000 2.211000 
1 1 1   33   19   34 o   10.090   2.3210   7.8060   3.2840   12.380   3.2810 -4.574000 4.642000 
1 1 1   33   19   35 o   47.380   0.6997   48.290   1.0120   46.460   0.9660 1.832000 1.399000 
1 1 1   33   19   36 o   12.730   2.2620   12.630   3.3750   12.840   3.0140 -0.2026000 4.525000 
1 1 1   33   19   37 o   11.670   2.2670   13.470   3.1480   9.8740   3.2640 3.595000 4.535000 
1 1 1   33   19   38 o   24.810   1.4040   24.570   2.1400   25.050   1.8170 -0.4791000 2.807000 
1 1 1   33   19   39 f   9.0930   2.3650   8.4260   3.4160   9.7600   3.2710 -1.334000 4.729000 
1 1 1   33   19   40 o   7.5500   2.1950   6.7540   3.0740   8.3460   3.1340 -1.591000 4.390000 
1 1 1   33   19   41 o   13.880   1.9520   15.420   2.2730   12.350   3.1740 3.068000 3.904000 
1 1 1   33   19   42 o   8.7100   2.2220   8.2190   3.1610   9.2000   3.1240 -0.9812000 4.445000 
1 1 1   33   19   43 o   7.4150   2.1390   6.4380   2.8770   8.3920   3.1660 -1.954000 4.278000 
1 1 1   33   19   44 o   6.4350   2.0300   7.5550   3.1670   5.3150   2.5390 2.239000 4.059000 
1 1 1   33   19   45 o   5.9590   1.9960   5.6150   2.6850   6.3020   2.9540 -0.6870000 3.992000 
1 1 1   33   19   46 f   5.2260   1.7740   5.4630   2.5900   4.9890   2.4250 0.4739000 3.549000 
1 1 1   33   19   47 o   20.050   1.3130   19.330   1.8980   20.770   1.8130 -1.437000 2.625000 
1 1 1   33   19   48 o   9.5750   2.1860   10.510   3.0850   8.6380   3.0980 1.875000 4.372000 
1 1 1   33   19   49 o   7.6480   2.1450   7.4520   3.0000   7.8440   3.0680 -0.3922000 4.291000 
1 1 1   33   20    0 o   41.500   1.4410   41.500   1.4410   41.500   1.4410 0.000000 0.000000 
1 1 1   33   20    1 o   29.750   1.2660   25.550   2.1330   33.960   1.3630 -8.410000 2.531000 
1 1 1   33   20    2 o   44.210   0.8887   42.910   1.3700   45.510   1.1320 -2.602000 1.777000 
1 1 1   33   20    3 o   79.350   0.5566   78.940   0.7811   79.760   0.7931 -0.8243000 1.113000 
1 1 1   33   20    4 o   36.890   0.7880   36.460   1.1080   37.320   1.1210 -0.8538000 1.576000 
1 1 1   33   20    5 o   31.920   0.9171   32.440   1.2790   31.410   1.3150 1.029000 1.834000 
1 1 1   33   20    6 o   49.550   0.6390   49.810   0.9181   49.280   0.8890 0.5338000 1.278000 
1 1 1   33   20    7 o  129.900   0.6594  130.000   0.9316  129.800   0.9336 0.2014000 1.319000 
1 1 1   33   20    8 o   73.140   0.5435   72.950   0.7788   73.320   0.7583 -0.3704000 1.087000 
1 1 1   33   20    9 o   37.360   0.7940   36.060   1.1550   38.660   1.0900 -2.603000 1.588000 
1 1 1   33   20   10 o   42.110   0.7808   42.910   1.1680   41.310   1.0360 1.599000 1.562000 
1 1 1   33   20   11 o   96.420   0.5638   95.750   0.8041   97.090   0.7904 -1.344000 1.128000 
1 1 1   33   20   12 o   57.520   0.6415   56.480   0.9842   58.560   0.8229 -2.076000 1.283000 
1 1 1   33   20   13 o   50.060   0.6808   47.350   1.0490   52.760   0.8680 -5.409000 1.362000 
1 1 1   33   20   14 o   10.010   2.3490   10.180   3.3470   9.8340   3.2980 0.3443000 4.699000 
1 1 1   33   20   15 o   73.290   0.5522   73.100   0.7962   73.470   0.7652 -0.3654000 1.104000 
1 1 1   33   20   16 o   36.740   0.7781   35.430   1.1270   38.050   1.0730 -2.619000 1.556000 
1 1 1   33   20   17 o   8.3580   2.2740   7.8340   3.2000   8.8830   3.2320 -1.049000 4.548000 
1 1 1   33   20   18 o   36.590   0.7795   36.370   1.1500   36.820   1.0530 -0.4521000 1.559000 
1 1 1   33   20   19 o   82.110   0.5431   82.210   0.7677   82.000   0.7685 0.2042000 1.086000 
1 1 1   33   20   20 f   44.660   0.6785   45.340   0.9423   43.970   0.9765 1.380000 1.357000 
1 1 1   33   20   21 o   37.370   0.8157   37.340   1.1670   37.390   1.1390 -0.4446000E-01 1.631000 
1 1 1   33   20   22 o   31.470   0.9314   31.920   1.3350   31.020   1.2990 0.9029000 1.863000 
1 1 1   33   20   23 o   41.960   0.7417   40.510   1.1120   43.420   0.9815 -2.918000 1.483000 
1 1 1   33   20   24 o   66.870   0.5799   66.900   0.8176   66.830   0.8227 0.7327000E-01 1.160000 
1 1 1   33   20   25 f   10.760   2.3920   11.650   3.4380   9.8670   3.3260 1.783000 4.783000 
1 1 1   33   20   26 o   27.750   1.0890   28.550   1.5640   26.940   1.5170 1.611000 2.179000 
1 1 1   33   20   27 o   23.840   1.4420   27.220   2.0190   20.470   2.0580 6.751000 2.883000 
1 1 1   33   20   28 o   18.950   1.6120   17.440   2.4950   20.460   2.0410 -3.023000 3.223000 
1 1 1   33   20   29 o   31.730   0.9838   33.370   1.3280   30.080   1.4520 3.292000 1.968000 
1 1 1   33   20   30 o   8.9110   2.3540   8.4850   3.3540   9.3360   3.3050 -0.8517000 4.709000 
1 1 1   33   20   31 o   8.5310   2.3250   9.4050   3.4220   7.6560   3.1500 1.749000 4.651000 
1 1 1   33   20   32 o   33.820   0.9168   34.070   1.3130   33.570   1.2800 0.4975000 1.834000 
1 1 1   33   20   33 o   58.050   0.6221   58.110   0.8872   57.990   0.8724 0.1224000 1.244000 
1 1 1   33   20   34 o   48.210   0.6866   47.230   1.0140   49.190   0.9255 -1.960000 1.373000 
1 1 1   33   20   35 o   20.470   1.4060   19.840   2.1330   21.100   1.8340 -1.265000 2.813000 
1 1 1   33   20   36 o   8.5790   2.3020   10.470   3.5520   6.6930   2.9290 3.773000 4.604000 
1 1 1   33   20   37 o   12.520   2.2470   14.310   3.2040   10.730   3.1510 3.584000 4.494000 
1 1 1   33   20   38 o   20.920   1.5890   23.540   1.9120   18.300   2.5390 5.238000 3.178000 
1 1 1   33   20   39 o   21.490   1.2840   21.010   1.8640   21.980   1.7660 -0.9758000 2.568000 
1 1 1   33   20   40 o   20.970   1.3160   20.180   1.9750   21.750   1.7410 -1.575000 2.633000 
1 1 1   33   20   41 o   4.7640   1.6380   4.2500   2.1210   5.2780   2.4980 -1.028000 3.276000 
1 1 1   33   20   42 o   11.940   2.1690   12.310   3.0470   11.570   3.0880 0.7424000 4.338000 
1 1 1   33   20   43 o   13.240   2.0540   13.700   2.7690   12.770   3.0340 0.9294000 4.108000 
1 1 1   33   20   44 o   24.650   1.5260   25.900   2.0510   23.390   2.2600 2.509000 3.052000 
1 1 1   33   20   45 o   9.4430   2.4800   9.8470   3.4730   9.0390   3.5430 0.8086000 4.961000 
1 1 1   33   20   46 o   21.630   1.2940   21.300   1.8590   21.950   1.8000 -0.6562000 2.587000 
1 1 1   33   20   47 f   18.280   1.4560   19.250   1.9240   17.310   2.1860 1.947000 2.912000 
1 1 1   33   20   48 o   6.5720   1.9900   6.3940   2.8150   6.7500   2.8120 -0.3565000 3.979000 
1 1 1   33   21    0 f   29.550   1.3500   29.550   1.3500   29.550   1.3500 0.000000 0.000000 
1 1 1   33   21    1 o   49.730   0.6345   49.490   0.8863   49.970   0.9083 -0.4876000 1.269000 
1 1 1   33   21    2 o   33.780   0.8904   33.170   1.2720   34.380   1.2460 -1.210000 1.781000 
1 1 1   33   21    3 o   54.210   0.6066   54.410   0.8646   54.000   0.8509 0.4088000 1.213000 
1 1 1   33   21    4 o   57.550   0.5944   58.720   0.8533   56.380   0.8278 2.348000 1.189000 
1 1 1   33   21    5 o   96.790   0.5725   97.050   0.8104   96.540   0.8089 0.5153000 1.145000 
1 1 1   33   21    6 o   51.150   0.6443   51.430   0.9132   50.870   0.9092 0.5593000 1.289000 
1 1 1   33   21    7 o   47.960   0.6711   47.480   0.9515   48.450   0.9467 -0.9661000 1.342000 
1 1 1   33   21    8 o   27.460   1.0450   25.850   1.5340   29.070   1.4200 -3.217000 2.090000 
1 1 1   33   21    9 o   87.250   0.6105   85.750   0.8057   88.760   0.9174 -3.018000 1.221000 
1 1 1   33   21   10 o   6.0830   1.9890   6.6320   2.9760   5.5340   2.6380 1.098000 3.978000 
1 1 1   33   21   11 o   63.230   1.1770  ?   ?    63.230   1.1770      ?      ? 
1 1 1   33   21   12 o   67.870   0.5980   66.890   0.8932   68.840   0.7953 -1.943000 1.196000 
1 1 1   33   21   13 o   44.290   0.7448   43.470   0.9622   45.110   1.1370 -1.638000 1.490000 
1 1 1   33   21   14 o   19.650   1.6700   23.170   1.7630   16.130   2.8370 7.036000 3.340000 
1 1 1   33   21   15 o   52.220   0.6328   51.670   0.9036   52.770   0.8861 -1.104000 1.266000 
1 1 1   33   21   16 o   59.530   0.5886   58.800   0.8606   60.270   0.8033 -1.470000 1.177000 
1 1 1   33   21   17 o   40.300   0.7333   40.350   1.0650   40.250   1.0080 0.1022000 1.467000 
1 1 1   33   21   18 o   43.310   0.7005   42.240   1.0270   44.370   0.9533 -2.133000 1.401000 
1 1 1   33   21   19 o   46.010   0.6732   46.760   0.9400   45.250   0.9639 1.518000 1.346000 
1 1 1   33   21   20 o   15.910   1.8650   18.170   2.1730   13.650   3.0330 4.518000 3.731000 
1 1 1   33   21   21 o   34.070   0.8668   34.180   1.2460   33.970   1.2050 0.2089000 1.734000 
1 1 1   33   21   22 o   27.660   1.2740   27.370   1.8750   27.960   1.7250 -0.5909000 2.548000 
1 1 1   33   21   23 o   11.900   2.2120   14.720   2.8750   9.0800   3.3620 5.640000 4.424000 
1 1 1   33   21   24 o   86.830   0.5728   86.810   0.8247   86.840   0.7952 -0.2420000E-01 1.146000 
1 1 1   33   21   25 o   15.350   2.0370   16.430   2.7130   14.270   3.0380 2.159000 4.073000 
1 1 1   33   21   26 o   8.1630   2.2050   10.520   3.4670   5.8020   2.7260 4.722000 4.410000 
1 1 1   33   21   27 o   50.230   0.6812   49.130   1.0050   51.330   0.9200 -2.198000 1.362000 
1 1 1   33   21   28 o   67.010   0.6318   66.640   0.9742   67.380   0.8047 -0.7379000 1.264000 
1 1 1   33   21   29 o   7.9620   2.2950   7.4220   3.2080   8.5020   3.2830 -1.080000 4.590000 
1 1 1   33   21   30 o   53.390   0.6560   53.860   0.9492   52.920   0.9058 0.9409000 1.312000 
1 1 1   33   21   31 o   45.870   0.7172   45.430   1.0310   46.310   0.9978 -0.8765000 1.434000 
1 1 1   33   21   32 o   20.440   2.0960   10.550   3.7120   30.340   1.9480 -19.79000 4.192000 
1 1 1   33   21   33 o   34.230   0.8776   35.460   1.2410   33.000   1.2420 2.458000 1.755000 
1 1 1   33   21   34 o   44.730   0.7859   45.210   1.2350   44.250   0.9726 0.9642000 1.572000 
1 1 1   33   21   35 o   13.280   2.2570   14.250   3.2040   12.310   3.1790 1.940000 4.513000 
1 1 1   33   21   36 o   20.920   1.5090   19.160   2.4340   22.680   1.7850 -3.526000 3.018000 
1 1 1   33   21   37 o   6.0910   1.9650   6.4950   2.8790   5.6870   2.6740 0.8073000 3.929000 
1 1 1   33   21   38 o   20.560   1.3110   18.930   1.9240   22.190   1.7820 -3.264000 2.622000 
1 1 1   33   21   39 o   16.160   1.6980   15.790   2.4820   16.530   2.3160 -0.7341000 3.395000 
1 1 1   33   21   40 o   22.660   1.1840   21.480   1.7910   23.840   1.5500 -2.362000 2.369000 
1 1 1   33   21   41 o   17.320   1.5780   16.770   2.2940   17.870   2.1670 -1.095000 3.156000 
1 1 1   33   21   42 o   10.260   2.2930   9.8220   3.2330   10.700   3.2520 -0.8815000 4.585000 
1 1 1   33   21   43 o   15.630   1.8960   15.530   2.6830   15.730   2.6790 -0.1961000 3.792000 
1 1 1   33   21   44 o   6.2310   2.0100   5.2250   2.5260   7.2380   3.1270 -2.014000 4.020000 
1 1 1   33   21   45 o   6.1800   1.9890   6.1950   2.8490   6.1650   2.7750 0.2950000E-01 3.977000 
1 1 1   33   21   46 o   17.110   1.5360   16.290   2.3520   17.930   1.9760 -1.639000 3.072000 
1 1 1   33   21   47 o   9.6000   2.1710   11.230   3.1510   7.9670   2.9880 3.264000 4.342000 
1 1 1   33   21   48 o   7.1100   2.0520   8.7360   3.2170   5.4850   2.5470 3.252000 4.104000 
1 1 1   33   22    0 o   44.000   1.0360   44.000   1.0360   44.000   1.0360 0.000000 0.000000 
1 1 1   33   22    1 o   58.350   0.6436   58.310   0.9616   58.390   0.8557 -0.8426000E-01 1.287000 
1 1 1   33   22    2 o   31.290   0.9156   29.600   1.3600   32.980   1.2270 -3.371000 1.831000 
1 1 1   33   22    3 o   16.580   1.8790   18.730   2.2390   14.420   3.0180 4.313000 3.758000 
1 1 1   33   22    4 o   74.700   0.5594   74.790   0.7799   74.610   0.8020 0.1796000 1.119000 
1 1 1   33   22    5 o   44.300   0.7497   43.180   1.0210   45.420   1.0980 -2.237000 1.499000 
1 1 1   33   22    6 o   69.000   0.5621   68.760   0.7875   69.250   0.8024 -0.4939000 1.124000 
1 1 1   33   22    7 o   6.5590   2.1230   4.9270   2.4340   8.1920   3.4800 -3.264000 4.247000 
1 1 1   33   22    8 o   45.590   0.9023   48.880   1.3930   42.300   1.1470 6.586000 1.805000 
1 1 1   33   22    9 o   14.330   2.3010   12.680   3.8670   15.970   2.4930 -3.286000 4.601000 
1 1 1   33   22   10 o   31.930   0.9547   30.220   1.3320   33.650   1.3680 -3.436000 1.909000 
1 1 1   33   22   11 o   22.410   1.5010   18.770   2.1940   26.060   2.0480 -7.285000 3.002000 
1 1 1   33   22   12 o   74.550   0.5580   74.940   0.8013   74.160   0.7768 0.7708000 1.116000 
1 1 1   33   22   13 o   40.190   0.7479   39.470   1.0900   40.910   1.0240 -1.439000 1.496000 
1 1 1   33   22   14 o   71.970   0.5499   72.450   0.7794   71.490   0.7758 0.9612000 1.100000 
1 1 1   33   22   15 o   50.610   0.6242   50.460   0.8962   50.760   0.8690 -0.3014000 1.248000 
1 1 1   33   22   16 o   71.900   0.5419   72.480   0.7666   71.320   0.7662 1.164000 1.084000 
1 1 1   33   22   17 o   45.990   0.6644   46.070   0.9487   45.910   0.9303 0.1561000 1.329000 
1 1 1   33   22   18 o   46.080   0.6734   44.930   0.9890   47.230   0.9142 -2.299000 1.347000 
1 1 1   33   22   19 o   55.140   0.6075   54.880   0.8667   55.400   0.8514 -0.5187000 1.215000 
1 1 1   33   22   20 o   42.560   0.7353   42.260   1.0270   42.860   1.0530 -0.5983000 1.471000 
1 1 1   33   22   21 f   33.330   1.0010   33.400   1.3210   33.260   1.5050 0.1462000 2.002000 
1 1 1   33   22   22 o   63.440   0.5870   63.390   0.8250   63.490   0.8351 -0.9550000E-01 1.174000 
1 1 1   33   22   23 o   15.950   1.9520   15.550   2.9710   16.350   2.5330 -0.7997000 3.904000 
1 1 1   33   22   24 o   70.240   0.5774   70.700   0.8223   69.770   0.8107 0.9311000 1.155000 
1 1 1   33   22   25 o   52.190   0.7378   51.230   0.9292   53.140   1.1460 -1.915000 1.476000 
1 1 1   33   22   26 o   32.850   0.9532   32.700   1.3980   33.000   1.2960 -0.3064000 1.906000 
1 1 1   33   22   27 o   7.7130   2.2960   7.4930   3.3040   7.9320   3.1900 -0.4389000 4.593000 
1 1 1   33   22   28 f   20.740   1.4970   18.120   2.4350   23.360   1.7430 -5.236000 2.995000 
1 1 1   33   22   29 o   18.560   1.5870   18.100   2.3230   19.010   2.1620 -0.9130000 3.173000 
1 1 1   33   22   30 o   30.440   0.9951   30.450   1.4300   30.430   1.3840 0.2600000E-01 1.990000 
1 1 1   33   22   31 o   37.420   1.0710   36.850   1.6740   37.980   1.3370 -1.123000 2.142000 
1 1 1   33   22   32 o   22.430   1.4450   20.780   2.3400   24.090   1.6950 -3.308000 2.889000 
1 1 1   33   22   33 o   20.730   1.5040   22.240   2.1750   19.210   2.0770 3.035000 3.007000 
1 1 1   33   22   34 o   11.850   2.2050   10.620   3.2600   13.070   2.9700 -2.452000 4.410000 
1 1 1   33   22   35 o   10.500   2.3390   10.630   3.3230   10.370   3.2930 0.2602000 4.679000 
1 1 1   33   22   36 o   35.730   0.8954   33.290   1.4050   38.160   1.1100 -4.870000 1.791000 
1 1 1   33   22   37 o   11.080   2.1660   13.540   2.8240   8.6100   3.2850 4.930000 4.332000 
1 1 1   33   22   38 o   16.050   1.7300   17.390   2.1340   14.710   2.7230 2.681000 3.459000 
1 1 1   33   22   39 o   14.950   1.8270   14.310   2.6130   15.580   2.5530 -1.266000 3.654000 
1 1 1   33   22   40 o   22.460   1.1790   22.210   1.6660   22.710   1.6680 -0.5077000 2.357000 
1 1 1   33   22   41 o   12.280   2.1600   12.830   3.0550   11.730   3.0540 1.098000 4.320000 
1 1 1   33   22   42 o   12.840   2.1580   13.330   2.9350   12.360   3.1640 0.9687000 4.316000 
1 1 1   33   22   43 o   17.340   1.5420   17.740   2.1940   16.940   2.1680 0.7979000 3.085000 
1 1 1   33   22   44 o   13.870   1.8930   15.070   2.5040   12.680   2.8400 2.390000 3.786000 
1 1 1   33   22   45 o   20.570   1.3210   19.470   2.0750   21.680   1.6340 -2.207000 2.641000 
1 1 1   33   22   46 o   8.2800   2.2200   8.5250   3.2190   8.0360   3.0570 0.4894000 4.439000 
1 1 1   33   22   47 o   8.5040   2.2260   9.6870   3.2890   7.3210   3.0010 2.366000 4.452000 
1 1 1   33   23    0 o   46.750   1.3090   46.750   1.3090   46.750   1.3090 0.000000 0.000000 
1 1 1   33   23    1 o   62.240   0.7089   65.900   1.0180   58.590   0.9866 7.312000 1.418000 
1 1 1   33   23    2 o   66.700   0.7806   59.270   0.9912   74.120   1.2060 -14.85000 1.561000 
1 1 1   33   23    3 o   48.890   0.8622   46.990   1.3700   50.780   1.0470 -3.788000 1.724000 
1 1 1   33   23    4 o   63.370   0.8540   63.980   1.2030   62.760   1.2120 1.221000 1.708000 
1 1 1   33   23    5 o   18.800   2.0470   17.740   3.4520   19.850   2.1990 -2.113000 4.093000 
1 1 1   33   23    6 o   19.020   1.7810   14.540   2.9900   23.490   1.9350 -8.952000 3.561000 
1 1 1   33   23    7 o   15.250   2.4440   15.250   3.7270   15.250   3.1620 0.6508000E-02 4.888000 
1 1 1   33   23    8 f   75.790   0.6566   74.420   0.9454   77.160   0.9115 -2.739000 1.313000 
1 1 1   33   23    9 o   23.460   1.2870   22.710   1.9380   24.200   1.6930 -1.491000 2.574000 
1 1 1   33   23   10 o   24.090   1.5690   21.990   2.1350   26.180   2.3010 -4.188000 3.138000 
1 1 1   33   23   11 o   49.960   0.6341   49.920   0.9140   50.000   0.8793 -0.7233000E-01 1.268000 
1 1 1   33   23   12 f   60.800   0.5748   60.360   0.8158   61.250   0.8100 -0.8955000 1.150000 
1 1 1   33   23   13 o   60.660   0.5938   60.110   0.8389   61.210   0.8406 -1.107000 1.188000 
1 1 1   33   23   14 o   43.130   0.7247   43.260   1.0050   43.000   1.0440 0.2673000 1.449000 
1 1 1   33   23   15 o   37.650   0.8114   36.990   1.1760   38.300   1.1180 -1.312000 1.623000 
1 1 1   33   23   16 o   33.280   0.8798   33.190   1.2900   33.360   1.1970 -0.1674000 1.760000 
1 1 1   33   23   17 o   21.870   1.2470   22.220   1.7590   21.520   1.7680 0.6963000 2.494000 
1 1 1   33   23   18 o   44.000   0.7092   44.140   1.0300   43.860   0.9749 0.2761000 1.418000 
1 1 1   33   23   19 o   79.350   0.5509   79.120   0.7766   79.580   0.7816 -0.4539000 1.102000 
1 1 1   33   23   20 o   50.540   0.6645   51.210   0.9235   49.880   0.9558 1.330000 1.329000 
1 1 1   33   23   21 o   30.800   0.9663   30.260   1.3640   31.340   1.3690 -1.081000 1.933000 
1 1 1   33   23   22 o   54.150   0.6502   54.440   0.9434   53.860   0.8950 0.5730000 1.300000 
1 1 1   33   23   23 o   25.160   1.1940   25.180   1.7300   25.150   1.6460 0.2887000E-01 2.388000 
1 1 1   33   23   24 o   48.130   0.6874   48.330   0.9748   47.930   0.9696 0.3989000 1.375000 
1 1 1   33   23   25 o   35.590   0.9607   34.560   1.5130   36.630   1.1840 -2.077000 1.921000 
1 1 1   33   23   26 o   33.520   0.9884   33.740   1.5330   33.310   1.2480 0.4296000 1.977000 
1 1 1   33   23   27 o   23.710   1.3120   21.820   2.0100   25.600   1.6850 -3.774000 2.623000 
1 1 1   33   23   28 o   11.900   2.3390   11.710   3.3360   12.080   3.2780 -0.3760000 4.677000 
1 1 1   33   23   29 o   25.790   1.2610   26.290   1.8880   25.280   1.6710 1.013000 2.522000 
1 1 1   33   23   30 o   35.860   0.8877   34.910   1.3490   36.800   1.1540 -1.891000 1.775000 
1 1 1   33   23   31 o   26.150   1.2080   26.480   1.8290   25.820   1.5780 0.6610000 2.416000 
1 1 1   33   23   32 o   16.160   1.7440   18.150   2.1250   14.180   2.7650 3.970000 3.487000 
1 1 1   33   23   33 o   14.020   1.9460   14.300   2.7070   13.740   2.7950 0.5561000 3.891000 
1 1 1   33   23   34 o   27.300   0.9860   28.730   1.3440   25.870   1.4430 2.864000 1.972000 
1 1 1   33   23   35 o   18.520   1.4800   18.560   2.0770   18.480   2.1100 0.7977000E-01 2.961000 
1 1 1   33   23   36 o   26.400   1.0870   24.480   1.6020   28.320   1.4690 -3.835000 2.174000 
1 1 1   33   23   37 o   9.6580   2.2990   11.310   3.3010   8.0070   3.2010 3.301000 4.598000 
1 1 1   33   23   38 o   22.600   1.7880   28.700   1.3710   16.510   3.3030 12.19000 3.576000 
1 1 1   33   23   39 o   21.110   1.3020   20.490   1.8690   21.740   1.8140 -1.251000 2.605000 
1 1 1   33   23   40 o   7.2800   2.0840   8.4890   3.1770   6.0710   2.6960 2.418000 4.167000 
1 1 1   33   23   41 f   11.230   2.1220   12.150   3.0990   10.310   2.8980 1.842000 4.243000 
1 1 1   33   23   42 o   17.330   1.6420   14.290   2.7860   20.370   1.7380 -6.082000 3.284000 
1 1 1   33   23   43 o   14.650   2.1400   12.240   3.3290   17.070   2.6900 -4.837000 4.280000 
1 1 1   33   23   44 o   18.670   1.5950   19.200   2.3340   18.140   2.1740 1.063000 3.189000 
1 1 1   33   23   45 o   18.760   1.3990   18.230   2.0650   19.300   1.8880 -1.063000 2.798000 
1 1 1   33   23   46 o   7.5430   2.1300   6.1550   2.7950   8.9300   3.2150 -2.775000 4.260000 
1 1 1   33   23   47 o   10.230   2.1140   13.040   2.9370   7.4170   3.0420 5.620000 4.228000 
1 1 1   33   24    1 o   22.060   1.4730   22.970   1.8530   21.150   2.2910 1.818000 2.947000 
1 1 1   33   24    2 o   40.670   0.8595   41.160   1.3250   40.180   1.0950 0.9803000 1.719000 
1 1 1   33   24    3 o   61.990   0.6051   61.940   0.8630   62.040   0.8485 -0.9754000E-01 1.210000 
1 1 1   33   24    4 o   56.110   0.6177   56.810   0.8829   55.410   0.8640 1.402000 1.235000 
1 1 1   33   24    5 o   35.130   0.9369   32.870   1.4380   37.400   1.2010 -4.527000 1.874000 
1 1 1   33   24    6 o   35.420   0.8574   35.470   1.2160   35.370   1.2090 0.9191000E-01 1.715000 
1 1 1   33   24    7 o   24.130   1.4030   24.740   1.8560   23.530   2.1040 1.209000 2.806000 
1 1 1   33   24    8 o   40.250   0.7529   40.130   1.0860   40.370   1.0440 -0.2387000 1.506000 
1 1 1   33   24    9 o   56.310   0.6189   57.000   0.8745   55.630   0.8759 1.372000 1.238000 
1 1 1   33   24   10 o   25.840   1.1480   26.970   1.5470   24.700   1.6970 2.270000 2.297000 
1 1 1   33   24   11 o   16.620   1.7260   16.230   2.4060   17.010   2.4770 -0.7862000 3.453000 
1 1 1   33   24   12 o   57.330   0.6049   57.390   0.8465   57.280   0.8644 0.1120000 1.210000 
1 1 1   33   24   13 o   17.630   1.6120   17.820   2.3550   17.440   2.2020 0.3780000 3.224000 
1 1 1   33   24   14 o   62.290   0.5973   62.650   0.8830   61.930   0.8045 0.7246000 1.195000 
1 1 1   33   24   15 o   17.600   1.6570   17.550   2.3910   17.650   2.2960 -0.9598000E-01 3.315000 
1 1 1   33   24   16 o   21.670   1.3960   24.070   1.7770   19.260   2.1540 4.802000 2.793000 
1 1 1   33   24   17 o   59.300   0.6605   58.680   1.0330   59.910   0.8239 -1.232000 1.321000 
1 1 1   33   24   18 o   17.450   1.7300   18.820   2.1980   16.090   2.6710 2.729000 3.459000 
1 1 1   33   24   19 o   11.960   2.2810   13.730   3.0550   10.190   3.3890 3.537000 4.563000 
1 1 1   33   24   20 o   32.890   0.9222   33.120   1.3040   32.650   1.3050 0.4680000 1.844000 
1 1 1   33   24   21 o   21.610   1.3800   21.010   2.0340   22.210   1.8650 -1.196000 2.760000 
1 1 1   33   24   22 o   16.130   2.0580   15.890   3.1930   16.370   2.5970 -0.4773000 4.116000 
1 1 1   33   24   23 o   57.980   0.6199   57.250   0.8819   58.710   0.8715 -1.465000 1.240000 
1 1 1   33   24   24 o   38.130   0.8427   37.890   1.2140   38.370   1.1690 -0.4823000 1.685000 
1 1 1   33   24   25 o   14.560   2.2020   15.540   3.2010   13.580   3.0240 1.956000 4.404000 
1 1 1   33   24   26 o   25.980   1.2740   24.040   2.0410   27.920   1.5240 -3.878000 2.547000 
1 1 1   33   24   27 f   28.580   1.0850   29.090   1.6030   28.060   1.4620 1.030000 2.169000 
1 1 1   33   24   28 o   21.220   1.5630   19.900   2.4860   22.530   1.8940 -2.635000 3.125000 
1 1 1   33   24   29 o   14.810   1.9580   17.550   2.3020   12.070   3.1680 5.479000 3.916000 
1 1 1   33   24   30 o   33.210   0.9060   32.700   1.3260   33.710   1.2350 -1.018000 1.812000 
1 1 1   33   24   31 o   24.670   1.1580   24.510   1.6260   24.820   1.6490 -0.3080000 2.316000 
1 1 1   33   24   32 o   23.660   1.2140   25.080   1.5610   22.230   1.8580 2.848000 2.427000 
1 1 1   33   24   33 o   11.410   2.2370   10.150   3.2680   12.660   3.0540 -2.509000 4.473000 
1 1 1   33   24   34 o   32.300   0.9217   32.250   1.2170   32.350   1.3850 -0.9501000E-01 1.843000 
1 1 1   33   24   35 o   11.750   2.2220   9.9120   3.2680   13.580   3.0120 -3.673000 4.445000 
1 1 1   33   24   36 o   6.7040   2.0740   5.6470   2.6570   7.7610   3.1860 -2.114000 4.149000 
1 1 1   33   24   37 o   12.970   1.9980   14.290   2.8180   11.650   2.8340 2.636000 3.997000 
1 1 1   33   24   38 o   21.560   1.2350   21.990   1.8000   21.130   1.6900 0.8585000 2.469000 
1 1 1   33   24   39 o   10.430   2.1860   9.2120   3.2610   11.650   2.9110 -2.435000 4.371000 
1 1 1   33   24   40 o   22.530   1.0970   22.210   1.6500   22.860   1.4470 -0.6478000 2.194000 
1 1 1   33   24   41 o   7.7360   2.1660   9.7370   3.4290   5.7340   2.6470 4.002000 4.332000 
1 1 1   33   24   42 o   7.2370   2.1960   9.2410   3.5960   5.2340   2.5210 4.006000 4.392000 
1 1 1   33   24   43 o   9.8810   2.3490   12.240   3.5480   7.5200   3.0810 4.722000 4.699000 
1 1 1   33   24   44 o   10.790   2.1530   13.140   2.8320   8.4450   3.2430 4.699000 4.306000 
1 1 1   33   24   45 o   11.840   2.1690   11.170   3.1550   12.510   2.9780 -1.334000 4.338000 
1 1 1   33   24   46 o   7.1620   2.1110   6.2180   2.8000   8.1070   3.1600 -1.889000 4.222000 
1 1 1   33   25    0 o   5.9740   2.8320   5.9740   2.8320   5.9740   2.8320 0.000000 0.000000 
1 1 1   33   25    1 o   6.5950   2.1070   8.4730   3.5040   4.7170   2.3400 3.756000 4.214000 
1 1 1   33   25    2 o   43.100   0.8242   41.860   1.3180   44.340   0.9900 -2.479000 1.648000 
1 1 1   33   25    3 o   9.2310   2.3640   8.1260   3.2410   10.340   3.4410 -2.211000 4.728000 
1 1 1   33   25    4 f   44.430   0.7314   43.630   1.0690   45.220   0.9991 -1.590000 1.463000 
1 1 1   33   25    5 o   20.660   1.4560   21.760   1.9130   19.560   2.1960 2.206000 2.912000 
1 1 1   33   25    6 o   18.000   1.6690   18.120   2.2830   17.890   2.4360 0.2300000 3.339000 
1 1 1   33   25    7 o   56.510   0.6103   56.400   0.8579   56.620   0.8681 -0.2167000 1.221000 
1 1 1   33   25    8 o   34.480   0.9105   35.010   1.2490   33.960   1.3260 1.048000 1.821000 
1 1 1   33   25    9 o   48.960   0.6743   48.370   0.9370   49.540   0.9698 -1.173000 1.349000 
1 1 1   33   25   10 o   27.690   1.0730   27.400   1.5130   27.990   1.5230 -0.5857000 2.147000 
1 1 1   33   25   11 o   29.070   1.0940   30.360   1.5150   27.780   1.5800 2.578000 2.189000 
1 1 1   33   25   12 o   19.630   1.4890   20.050   2.0960   19.200   2.1140 0.8529000 2.977000 
1 1 1   33   25   13 o   43.370   0.7338   42.670   1.0700   44.070   1.0040 -1.402000 1.468000 
1 1 1   33   25   14 o   20.460   1.4370   21.330   1.9400   19.580   2.1200 1.757000 2.873000 
1 1 1   33   25   15 o   21.340   1.3510   19.760   2.0620   22.920   1.7460 -3.157000 2.701000 
1 1 1   33   25   16 o   27.680   1.0790   27.910   1.5110   27.450   1.5420 0.4593000 2.158000 
1 1 1   33   25   17 o   25.590   1.1840   26.340   1.6360   24.850   1.7110 1.490000 2.368000 
1 1 1   33   25   18 o   9.8830   2.3650   9.7670   3.3330   9.9990   3.3570 -0.2319000 4.731000 
1 1 1   33   25   19 o   25.210   1.1810   24.540   1.7420   25.880   1.5970 -1.342000 2.363000 
1 1 1   33   25   20 o   30.570   0.9670   29.900   1.4050   31.240   1.3290 -1.340000 1.934000 
1 1 1   33   25   21 o   40.640   0.8566   41.410   1.3020   39.860   1.1130 1.549000 1.713000 
1 1 1   33   25   22 o   33.080   0.9206   31.900   1.3290   34.270   1.2740 -2.370000 1.841000 
1 1 1   33   25   23 o   75.280   0.6175   75.620   0.9216   74.940   0.8222 0.6838000 1.235000 
1 1 1   33   25   24 o   21.400   1.4830   23.660   2.0220   19.140   2.1700 4.519000 2.966000 
1 1 1   33   25   25 o   11.360   2.1370   7.8930   3.1680   14.840   2.8680 -6.942000 4.273000 
1 1 1   33   25   26 o   14.110   2.0820   12.450   3.1510   15.770   2.7230 -3.321000 4.164000 
1 1 1   33   25   27 o   21.560   1.3220   21.530   1.8420   21.590   1.8980 -0.5744000E-01 2.645000 
1 1 1   33   25   28 o   19.690   1.5750   20.870   2.2210   18.500   2.2350 2.374000 3.151000 
1 1 1   33   25   29 o   7.6450   2.1840   6.4110   2.8950   8.8790   3.2710 -2.468000 4.368000 
1 1 1   33   25   30 o   22.150   1.2950   21.710   1.8550   22.590   1.8080 -0.8816000 2.591000 
1 1 1   33   25   31 o   28.450   1.0250   30.430   1.3340   26.480   1.5570 3.954000 2.050000 
1 1 1   33   25   32 f   12.610   2.1570   14.000   2.7990   11.220   3.2820 2.781000 4.313000 
1 1 1   33   25   33 o   5.8860   1.9190   4.9020   2.3890   6.8690   3.0040 -1.967000 3.837000 
1 1 1   33   25   34 o   12.530   2.0570   11.820   3.2290   13.240   2.5500 -1.417000 4.115000 
1 1 1   33   25   35 o   28.680   0.9150   28.410   1.3490   28.950   1.2370 -0.5422000 1.830000 
1 1 1   33   25   36 o   5.3670   2.5590   5.3670   2.5590  ?   ?       ?      ? 
1 1 1   33   25   37 o   13.570   1.8860   17.510   2.2210   9.6340   3.0500 7.874000 3.773000 
1 1 1   33   25   38 f   20.610   1.3180   20.960   1.8330   20.250   1.8930 0.7180000 2.635000 
1 1 1   33   25   39 o   11.960   2.0960   12.710   2.9120   11.220   3.0160 1.493000 4.192000 
1 1 1   33   25   40 o   9.6680   2.0830   11.880   2.8730   7.4510   3.0160 4.433000 4.166000 
1 1 1   33   25   41 o   11.540   2.2330   13.830   3.2270   9.2460   3.0880 4.585000 4.466000 
1 1 1   33   25   42 f   8.5380   2.1850   6.2330   2.8230   10.840   3.3360 -4.610000 4.370000 
1 1 1   33   25   43 o   14.480   1.9110   15.460   2.5350   13.490   2.8590 1.965000 3.821000 
1 1 1   33   25   44 o   8.0610   2.1960   9.5330   3.3150   6.5890   2.8820 2.944000 4.392000 
1 1 1   33   25   45 o   6.8840   2.0880   7.3020   3.0580   6.4660   2.8430 0.8355000 4.175000 
1 1 1   33   26    0 o   8.9710   3.4200   8.9710   3.4200   8.9710   3.4200 0.000000 0.000000 
1 1 1   33   26    1 o   27.400   1.1260   27.020   1.6670   27.790   1.5140 -0.7653000 2.252000 
1 1 1   33   26    2 o   28.630   1.0930   28.830   1.5700   28.420   1.5220 0.4130000 2.187000 
1 1 1   33   26    3 o   42.530   0.7334   42.560   1.0290   42.500   1.0450 0.5320000E-01 1.467000 
1 1 1   33   26    4 o   56.000   0.6393   56.140   0.9089   55.860   0.8994 0.2817000 1.279000 
1 1 1   33   26    5 o   8.5960   2.3440   8.4370   3.3030   8.7560   3.3270 -0.3194000 4.688000 
1 1 1   33   26    6 o   31.910   0.9861   32.370   1.4010   31.440   1.3880 0.9306000 1.972000 
1 1 1   33   26    7 o   26.240   1.1270   25.020   1.6670   27.450   1.5160 -2.434000 2.254000 
1 1 1   33   26    8 o   14.150   2.2090   15.020   3.0180   13.270   3.2280 1.750000 4.419000 
1 1 1   33   26    9 o   18.820   1.5820   18.150   2.3430   19.490   2.1260 -1.338000 3.163000 
1 1 1   33   26   10 o   17.710   1.7200   16.370   2.6640   19.040   2.1760 -2.674000 3.440000 
1 1 1   33   26   11 f   52.670   0.6835   52.790   0.9841   52.550   0.9489 0.2377000 1.367000 
1 1 1   33   26   12 o   30.410   0.9938   30.770   1.4190   30.050   1.3920 0.7201000 1.988000 
1 1 1   33   26   13 o   40.850   0.7591   39.780   1.0790   41.920   1.0680 -2.140000 1.518000 
1 1 1   33   26   14 o   11.090   2.3480   9.8130   3.3810   12.370   3.2600 -2.555000 4.696000 
1 1 1   33   26   15 o   41.650   0.7516   41.330   1.0970   41.970   1.0280 -0.6421000 1.503000 
1 1 1   33   26   16 o   37.830   0.8185   37.490   1.1830   38.160   1.1320 -0.6681000 1.637000 
1 1 1   33   26   17 o   47.160   0.6817   46.890   0.9831   47.430   0.9446 -0.5407000 1.363000 
1 1 1   33   26   18 o   32.700   0.8875   30.950   1.3530   34.460   1.1490 -3.510000 1.775000 
1 1 1   33   26   19 f   23.560   1.3630   24.720   1.9960   22.390   1.8560 2.329000 2.725000 
1 1 1   33   26   20 o   39.170   0.8174   37.510   1.2620   40.830   1.0390 -3.321000 1.635000 
1 1 1   33   26   21 o   40.670   0.8768   37.770   1.4220   43.570   1.0270 -5.807000 1.754000 
1 1 1   33   26   22 o   16.870   1.8010   18.600   2.2080   15.140   2.8450 3.468000 3.602000 
1 1 1   33   26   23 o   46.550   0.7038   45.930   0.9821   47.170   1.0080 -1.244000 1.408000 
1 1 1   33   26   24 o   11.400   2.3170   12.170   3.2120   10.620   3.3410 1.550000 4.635000 
1 1 1   33   26   25 o   17.670   1.6400   17.760   2.2590   17.590   2.3780 0.1686000 3.280000 
1 1 1   33   26   26 o   8.5530   2.2800   9.8110   3.3110   7.2960   3.1350 2.516000 4.560000 
1 1 1   33   26   27 o   13.780   1.9790   20.130   2.3320   7.4330   3.1990 12.69000 3.958000 
1 1 1   33   26   28 o   26.180   1.0900   25.570   1.5420   26.780   1.5410 -1.211000 2.180000 
1 1 1   33   26   29 o   10.490   2.2940   9.1530   3.2900   11.830   3.1990 -2.681000 4.589000 
1 1 1   33   26   30 o   31.410   0.8540   32.190   1.2560   30.620   1.1580 1.578000 1.708000 
1 1 1   33   26   31 o   29.060   0.8982   29.420   1.3310   28.700   1.2070 0.7270000 1.796000 
1 1 1   33   26   32 o   16.380   1.8140   11.190   3.2460   21.580   1.6190 -10.39000 3.627000 
1 1 1   33   26   33 o   29.360   0.9066   27.880   1.4270   30.840   1.1180 -2.956000 1.813000 
1 1 1   33   26   34 o   13.340   2.0420   13.170   2.9620   13.520   2.8110 -0.3441000 4.083000 
1 1 1   33   26   35 o   20.610   1.3540   19.130   2.0390   22.090   1.7830 -2.954000 2.709000 
1 1 1   33   26   36 o   8.7110   2.3730   9.1580   3.5220   8.2630   3.1800 0.8948000 4.746000 
1 1 1   33   26   37 o   8.0180   2.2100   7.1260   3.0300   8.9090   3.2170 -1.783000 4.419000 
1 1 1   33   26   38 o   32.210   0.8744   32.050   1.2630   32.360   1.2100 -0.3066000 1.749000 
1 1 1   33   26   39 o   12.680   1.9980   12.390   2.9120   12.960   2.7360 -0.5725000 3.995000 
1 1 1   33   26   40 o   11.790   2.2600   10.570   3.1240   13.010   3.2660 -2.434000 4.520000 
1 1 1   33   26   41 f   8.1330   2.3450   8.4170   3.4960   7.8480   3.1270 0.5691000 4.691000 
1 1 1   33   26   42 o   25.420   1.1260   26.360   1.5160   24.490   1.6670 1.875000 2.253000 
1 1 1   33   26   43 o   22.140   1.2540   20.580   1.9230   23.710   1.6080 -3.127000 2.507000 
1 1 1   33   26   44 o   15.600   1.7600   15.160   2.6030   16.050   2.3690 -0.8873000 3.520000 
1 1 1   33   26   45 o   10.600   2.2070   12.250   3.0260   8.9510   3.2150 3.295000 4.415000 
1 1 1   33   27    0 o   18.570   2.2350   18.570   2.2350   18.570   2.2350 0.000000 0.000000 
1 1 1   33   27    1 o   26.600   1.1700   26.830   1.6830   26.370   1.6260 0.4610000 2.340000 
1 1 1   33   27    2 o   35.830   0.8966   36.800   1.2510   34.870   1.2850 1.927000 1.793000 
1 1 1   33   27    3 o   72.080   0.5851   71.830   0.8223   72.320   0.8327 -0.4872000 1.170000 
1 1 1   33   27    4 o   31.910   0.9939   32.920   1.3840   30.910   1.4270 2.012000 1.988000 
1 1 1   33   27    5 o   50.300   0.6762   50.630   0.9254   49.980   0.9863 0.6496000 1.352000 
1 1 1   33   27    6 o   28.390   1.0840   30.200   1.4650   26.590   1.5990 3.614000 2.169000 
1 1 1   33   27    7 o   50.710   0.6751   50.060   0.9705   51.350   0.9388 -1.297000 1.350000 
1 1 1   33   27    8 o   21.920   1.4960   24.300   1.9160   19.540   2.2980 4.759000 2.992000 
1 1 1   33   27    9 o   7.8850   2.3230   7.9200   3.3360   7.8510   3.2330 0.6878000E-01 4.646000 
1 1 1   33   27   10 o   31.530   0.9740   31.520   1.3920   31.530   1.3630 -0.6882000E-02 1.948000 
1 1 1   33   27   11 o   20.770   1.4920   20.260   2.1380   21.280   2.0810 -1.018000 2.983000 
1 1 1   33   27   12 o   25.230   1.2300   24.710   1.7800   25.740   1.6970 -1.034000 2.460000 
1 1 1   33   27   13 o   46.910   0.7073   46.400   1.0310   47.430   0.9688 -1.032000 1.415000 
1 1 1   33   27   14 o   29.490   1.0080   29.410   1.4200   29.570   1.4320 -0.1652000 2.017000 
1 1 1   33   27   15 o   64.980   0.6362   64.640   0.9612   65.320   0.8338 -0.6773000 1.272000 
1 1 1   33   27   16 o   40.150   0.8463   40.280   1.2800   40.030   1.1070 0.2507000 1.693000 
1 1 1   33   27   17 o   38.130   0.7558   39.170   1.0050   37.090   1.1290 2.079000 1.512000 
1 1 1   33   27   18 o   53.520   0.6142   53.650   0.8589   53.380   0.8782 0.2679000 1.228000 
1 1 1   33   27   19 o   45.060   0.6983   44.900   0.9710   45.220   1.0040 -0.3214000 1.397000 
1 1 1   33   27   20 o   45.460   0.6900   45.280   0.9867   45.650   0.9647 -0.3659000 1.380000 
1 1 1   33   27   21 o   42.310   0.7330   41.370   1.0440   43.260   1.0300 -1.893000 1.466000 
1 1 1   33   27   22 o   45.320   0.7158   46.480   1.0090   44.170   1.0160 2.310000 1.432000 
1 1 1   33   27   23 o   37.380   0.8242   38.290   1.1100   36.470   1.2190 1.825000 1.648000 
1 1 1   33   27   24 o   28.260   1.0590   28.240   1.5060   28.280   1.4890 -0.3861000E-01 2.117000 
1 1 1   33   27   25 o   18.380   1.7150   17.520   2.7450   19.240   2.0570 -1.727000 3.430000 
1 1 1   33   27   26 o   25.170   1.2890   26.530   1.7710   23.810   1.8730 2.714000 2.578000 
1 1 1   33   27   27 f   9.2840   2.2190   8.0470   3.1960   10.520   3.0780 -2.475000 4.437000 
1 1 1   33   27   28 o   6.0870   1.9440   6.3640   2.8530   5.8110   2.6420 0.5534000 3.889000 
1 1 1   33   27   29 o   33.700   0.7932   34.380   1.1730   33.030   1.0680 1.347000 1.586000 
1 1 1   33   27   30 o   9.4840   2.3220   9.9580   3.2790   9.0090   3.2890 0.9497000 4.644000 
1 1 1   33   27   31 o   8.6900   2.2890   9.4240   3.2810   7.9550   3.1930 1.469000 4.578000 
1 1 1   33   27   32 o   7.8270   2.2610   8.9670   3.4310   6.6860   2.9450 2.281000 4.521000 
1 1 1   33   27   33 o   15.980   1.7550   15.180   2.5740   16.790   2.3850 -1.610000 3.509000 
1 1 1   33   27   34 o   30.910   0.9155   31.270   1.3180   30.550   1.2710 0.7201000 1.831000 
1 1 1   33   27   35 o   18.980   1.5120   21.700   1.8600   16.250   2.3850 5.456000 3.024000 
1 1 1   33   27   36 o   21.980   1.2730   19.720   1.9710   24.250   1.6130 -4.527000 2.547000 
1 1 1   33   27   37 o   20.870   1.3130   20.950   1.8050   20.790   1.9060 0.1591000 2.625000 
1 1 1   33   27   38 o   11.860   2.0980   9.2440   3.2420   14.470   2.6640 -5.227000 4.196000 
1 1 1   33   27   39 o   22.920   1.4590   20.510   2.2180   25.320   1.8960 -4.804000 2.918000 
1 1 1   33   27   40 o   15.300   2.2610   13.600   3.4710   16.990   2.8970 -3.386000 4.521000 
1 1 1   33   27   41 o   13.820   2.0400   10.940   3.3180   16.700   2.3750 -5.764000 4.081000 
1 1 1   33   27   42 f   14.060   2.0120   14.760   2.6530   13.350   3.0260 1.412000 4.024000 
1 1 1   33   27   43 o   13.490   1.9910   12.740   2.9280   14.230   2.6990 -1.486000 3.982000 
1 1 1   33   27   44 o   15.190   1.8600   16.740   2.3490   13.640   2.8860 3.103000 3.721000 
1 1 1   33   28    0 o   33.800   1.3040   33.800   1.3040   33.800   1.3040 0.000000 0.000000 
1 1 1   33   28    1 o   60.530   0.6277   61.780   0.9060   59.280   0.8691 2.501000 1.255000 
1 1 1   33   28    2 o   30.970   1.0230   31.260   1.3690   30.670   1.5200 0.5951000 2.045000 
1 1 1   33   28    3 o   18.010   1.7660   16.300   2.7230   19.730   2.2500 -3.438000 3.533000 
1 1 1   33   28    4 o   40.790   0.8296   40.400   1.2130   41.170   1.1310 -0.7685000 1.659000 
1 1 1   33   28    5 o   27.320   1.1260   26.840   1.6200   27.800   1.5630 -0.9656000 2.251000 
1 1 1   33   28    6 o   37.150   0.8625   37.530   1.2630   36.770   1.1750 0.7602000 1.725000 
1 1 1   33   28    7 o   40.670   0.7965   40.160   1.1570   41.190   1.0950 -1.022000 1.593000 
1 1 1   33   28    8 o   32.870   0.9534   33.720   1.3560   32.010   1.3400 1.709000 1.907000 
1 1 1   33   28    9 o   35.700   0.9528   36.120   1.4400   35.280   1.2490 0.8317000 1.906000 
1 1 1   33   28   10 o   10.860   2.4840   11.330   3.6650   10.390   3.3530 0.9378000 4.968000 
1 1 1   33   28   11 o   18.170   1.6480   17.150   2.3230   19.180   2.3370 -2.029000 3.295000 
1 1 1   33   28   12 o   73.170   0.5764   73.400   0.8088   72.940   0.8216 0.4526000 1.153000 
1 1 1   33   28   13 o   49.900   0.6703   49.950   0.9451   49.850   0.9507 0.9726000E-01 1.341000 
1 1 1   33   28   14 o   31.320   0.9521   32.250   1.2310   30.390   1.4530 1.856000 1.904000 
1 1 1   33   28   15 o   64.460   0.5928   65.050   0.8300   63.870   0.8467 1.186000 1.186000 
1 1 1   33   28   16 o   46.130   0.7031   46.190   0.9810   46.070   1.0070 0.1143000 1.406000 
1 1 1   33   28   17 o   49.220   0.6403   48.920   0.9004   49.510   0.9106 -0.5938000 1.281000 
1 1 1   33   28   18 o   40.880   0.7623   40.160   1.0680   41.600   1.0880 -1.441000 1.525000 
1 1 1   33   28   19 o   21.980   1.4660   20.500   2.2180   23.470   1.9170 -2.972000 2.931000 
1 1 1   33   28   20 o   60.680   0.5609   59.830   0.8374   61.540   0.7464 -1.714000 1.122000 
1 1 1   33   28   21 o   79.290   0.5295   79.090   0.7855   79.500   0.7102 -0.4142000 1.059000 
1 1 1   33   28   22 f   10.790   2.3230   11.880   3.3350   9.6960   3.2350 2.182000 4.646000 
1 1 1   33   28   23 o   10.580   2.3010   10.940   3.3500   10.230   3.1530 0.7118000 4.601000 
1 1 1   33   28   24 o   26.190   1.1890   25.290   1.7880   27.080   1.5670 -1.792000 2.378000 
1 1 1   33   28   25 o   21.880   1.5390   20.180   2.3980   23.570   1.9310 -3.391000 3.079000 
1 1 1   33   28   26 o   19.570   1.4970   16.810   2.4400   22.330   1.7340 -5.522000 2.993000 
1 1 1   33   28   27 o   24.900   1.1120   26.490   1.5090   23.320   1.6330 3.173000 2.223000 
1 1 1   33   28   28 o   18.490   1.4860   20.620   1.7810   16.350   2.3800 4.268000 2.972000 
1 1 1   33   28   29 o   15.680   1.7990   15.380   2.6030   15.980   2.4830 -0.5933000 3.597000 
1 1 1   33   28   30 o   29.240   1.0430   30.610   1.3180   27.870   1.6160 2.748000 2.086000 
1 1 1   33   28   31 o   5.0850   1.7390   5.1610   2.4910   5.0090   2.4270 0.1515000 3.478000 
1 1 1   33   28   32 o   29.400   0.9666   29.650   1.3640   29.150   1.3690 0.5014000 1.933000 
1 1 1   33   28   33 o   5.5970   1.8410   4.2440   2.1200   6.9500   3.0090 -2.706000 3.681000 
1 1 1   33   28   34 o   18.610   1.8020   22.480   1.7460   14.730   3.1530 7.757000 3.604000 
1 1 1   33   28   35 o   30.080   0.9290   29.010   1.3240   31.150   1.3030 -2.140000 1.858000 
1 1 1   33   28   36 o   15.800   1.7810   16.940   2.3340   14.660   2.6910 2.284000 3.562000 
1 1 1   33   28   37 o   10.940   2.2750   10.440   3.3430   11.440   3.0860 -0.9996000 4.550000 
1 1 1   33   28   38 o   12.940   2.4590   13.670   3.4310   12.220   3.5230 1.447000 4.918000 
1 1 1   33   28   39 o   15.260   2.1540   13.170   3.6220   17.350   2.3340 -4.181000 4.309000 
1 1 1   33   28   40 o   17.860   1.5320   17.230   2.2300   18.480   2.1010 -1.250000 3.064000 
1 1 1   33   28   41 o   16.360   1.6990   16.810   2.2940   15.910   2.5060 0.9038000 3.397000 
1 1 1   33   28   42 o   10.600   2.2280   11.620   3.0380   9.5750   3.2590 2.050000 4.455000 
1 1 1   33   28   43 o   10.010   2.0780   7.2650   3.0070   12.750   2.8690 -5.480000 4.156000 
1 1 1   33   29    0 f   58.770   0.9393   58.770   0.9393   58.770   0.9393 0.000000 0.000000 
1 1 1   33   29    1 o   60.520   0.6081   60.480   0.8516   60.550   0.8683 -0.6853000E-01 1.216000 
1 1 1   33   29    2 o   19.320   1.4840   19.600   2.0010   19.030   2.1920 0.5708000 2.968000 
1 1 1   33   29    3 o   41.050   0.7875   41.500   1.0760   40.600   1.1500 0.8963000 1.575000 
1 1 1   33   29    4 o   46.490   0.7219   46.190   0.9730   46.790   1.0670 -0.5933000 1.444000 
1 1 1   33   29    5 o   29.460   1.0270   27.310   1.5170   31.610   1.3850 -4.298000 2.054000 
1 1 1   33   29    6 o   8.2750   2.3170   8.8290   3.3180   7.7220   3.2340 1.107000 4.633000 
1 1 1   33   29    7 o   28.510   1.0710   28.900   1.4850   28.130   1.5450 0.7720000 2.143000 
1 1 1   33   29    8 o   57.020   0.6229   56.960   0.8707   57.090   0.8909 -0.1286000 1.246000 
1 1 1   33   29    9 o   62.480   0.5677   63.050   0.8334   61.910   0.7710 1.142000 1.135000 
1 1 1   33   29   10 o   15.000   2.0260   17.480   2.5330   12.520   3.1640 4.964000 4.053000 
1 1 1   33   29   11 o   51.810   0.6139   51.840   0.9098   51.770   0.8244 0.6858000E-01 1.228000 
1 1 1   33   29   12 o   50.290   0.6369   51.150   0.9195   49.420   0.8814 1.732000 1.274000 
1 1 1   33   29   13 o   83.020   0.5368   83.070   0.7956   82.970   0.7209 0.1016000 1.074000 
1 1 1   33   29   14 o   45.480   0.6647   45.850   0.9881   45.120   0.8894 0.7325000 1.329000 
1 1 1   33   29   15 o   25.780   1.1370   25.080   1.7550   26.490   1.4460 -1.408000 2.275000 
1 1 1   33   29   16 o   67.930   0.5873   68.790   0.8292   67.060   0.8319 1.729000 1.175000 
1 1 1   33   29   17 o   36.180   0.8500   34.950   1.1870   37.400   1.2170 -2.452000 1.700000 
1 1 1   33   29   18 o   43.130   0.6993   42.390   1.0050   43.860   0.9727 -1.475000 1.399000 
1 1 1   33   29   19 o   61.440   0.5956   60.960   0.8370   61.920   0.8475 -0.9576000 1.191000 
1 1 1   33   29   20 f   42.910   0.7359   43.680   1.0360   42.140   1.0450 1.537000 1.472000 
1 1 1   33   29   21 o   32.360   0.9487   33.130   1.3620   31.590   1.3210 1.543000 1.897000 
1 1 1   33   29   22 o   33.070   0.9830   32.120   1.3260   34.030   1.4510 -1.912000 1.966000 
1 1 1   33   29   23 o   51.440   0.7461   53.210   1.0550   49.660   1.0550 3.556000 1.492000 
1 1 1   33   29   24 o   6.8900   2.1260   7.1760   3.0550   6.6040   2.9580 0.5719000 4.252000 
1 1 1   33   29   25 o   23.490   1.1720   23.600   1.5770   23.380   1.7350 0.2146000 2.345000 
1 1 1   33   29   26 o   19.810   1.3930   20.060   2.0000   19.560   1.9400 0.4993000 2.786000 
1 1 1   33   29   27 o   36.380   0.8047   36.350   1.1410   36.410   1.1350 -0.5631000E-01 1.609000 
1 1 1   33   29   28 o   6.6240   2.0730   7.0600   3.0240   6.1880   2.8360 0.8714000 4.146000 
1 1 1   33   29   29 o   31.550   0.9776   30.480   1.3270   32.630   1.4360 -2.147000 1.955000 
1 1 1   33   29   30 o   27.200   1.0200   28.010   1.4070   26.380   1.4770 1.634000 2.040000 
1 1 1   33   29   31 o   16.840   1.7380   16.220   2.7440   17.460   2.1320 -1.240000 3.475000 
1 1 1   33   29   32 o   7.2610   2.0580   5.3510   2.5460   9.1700   3.2350 -3.819000 4.116000 
1 1 1   33   29   33 o   16.880   1.6650   15.960   2.5340   17.800   2.1620 -1.831000 3.331000 
1 1 1   33   29   34 o   22.300   1.2270   22.510   1.7260   22.080   1.7460 0.4347000 2.455000 
1 1 1   33   29   35 o   20.510   1.3000   20.450   1.7980   20.560   1.8780 -0.1019000 2.599000 
1 1 1   33   29   36 o   9.6960   2.1960   7.6130   3.0530   11.780   3.1580 -4.166000 4.392000 
1 1 1   33   29   37 o   14.380   2.2810   11.940   3.5490   16.820   2.8650 -4.879000 4.561000 
1 1 1   33   29   38 o   17.980   1.8930   13.260   3.1100   22.710   2.1590 -9.451000 3.786000 
1 1 1   33   29   39 o   6.3850   2.0110   5.1240   2.5010   7.6450   3.1500 -2.521000 4.022000 
1 1 1   33   29   40 o   12.180   2.1250   10.900   3.2390   13.460   2.7520 -2.565000 4.251000 
1 1 1   33   29   41 o   15.430   1.8080   17.520   2.1880   13.340   2.8790 4.185000 3.616000 
1 1 1   33   29   42 o   10.180   2.2000   8.3240   3.1460   12.040   3.0760 -3.718000 4.400000 
1 1 1   33   30    0 o   11.290   3.2850   11.290   3.2850   11.290   3.2850 0.000000 0.000000 
1 1 1   33   30    1 o   32.620   0.9742   32.100   1.4080   33.140   1.3470 -1.045000 1.948000 
1 1 1   33   30    2 o   13.680   2.1790   9.7950   3.4640   17.560   2.6440 -7.764000 4.358000 
1 1 1   33   30    3 o   36.170   0.8655   35.660   1.2410   36.680   1.2070 -1.017000 1.731000 
1 1 1   33   30    4 o   11.090   2.0850   6.9570   3.1120   15.230   2.7740 -8.274000 4.169000 
1 1 1   33   30    5 o   40.960   0.7598   42.060   1.0640   39.870   1.0850 2.192000 1.520000 
1 1 1   33   30    6 o   47.750   0.7001   47.960   1.0070   47.540   0.9735 0.4282000 1.400000 
1 1 1   33   30    7 o   11.130   2.4110   11.390   3.3810   10.870   3.4380 0.5230000 4.822000 
1 1 1   33   30    8 o   39.030   0.8453   39.100   1.1760   38.970   1.2150 0.1251000 1.691000 
1 1 1   33   30    9 o   76.010   0.5778   76.090   0.8287   75.920   0.8054 0.1721000 1.156000 
1 1 1   33   30   10 o   17.370   1.9680   19.100   2.1970   15.650   3.2670 3.455000 3.937000 
1 1 1   33   30   11 o   56.080   0.6316   56.650   0.8953   55.520   0.8913 1.125000 1.263000 
1 1 1   33   30   12 o   53.390   0.6437   52.960   0.9380   53.810   0.8818 -0.8491000 1.287000 
1 1 1   33   30   13 o   44.680   0.7231   44.180   1.0150   45.180   1.0300 -1.001000 1.446000 
1 1 1   33   30   14 o   38.710   0.8000   38.600   1.1250   38.820   1.1380 -0.2213000 1.600000 
1 1 1   33   30   15 o   40.740   0.7772   39.130   1.1420   42.340   1.0550 -3.211000 1.554000 
1 1 1   33   30   16 o   34.980   0.8971   34.880   1.2480   35.080   1.2890 -0.2034000 1.794000 
1 1 1   33   30   17 o   77.660   0.5559   77.890   0.7839   77.430   0.7884 0.4627000 1.112000 
1 1 1   33   30   18 f   16.560   1.8220   15.700   2.6640   17.420   2.4850 -1.720000 3.643000 
1 1 1   33   30   19 o   46.450   0.7052   45.550   1.0130   47.360   0.9814 -1.819000 1.410000 
1 1 1   33   30   20 o   34.780   0.9660   35.450   1.2580   34.110   1.4660 1.346000 1.932000 
1 1 1   33   30   21 o   43.090   0.9371   44.880   1.0310   41.310   1.5650 3.565000 1.874000 
1 1 1   33   30   22 o   44.710   0.7129   44.840   1.0230   44.590   0.9932 0.2460000 1.426000 
1 1 1   33   30   23 o   23.920   1.2160   24.330   1.6670   23.520   1.7720 0.8031000 2.433000 
1 1 1   33   30   24 o   22.860   1.2000   21.780   1.8020   23.940   1.5860 -2.158000 2.400000 
1 1 1   33   30   25 o   9.8120   2.2270   11.750   3.1440   7.8760   3.1540 3.870000 4.453000 
1 1 1   33   30   26 o   30.350   0.9284   30.130   1.2830   30.570   1.3420 -0.4452000 1.857000 
1 1 1   33   30   27 o   5.6470   2.6390   5.6470   2.6390  ?   ?       ?      ? 
1 1 1   33   30   28 o   10.530   2.3970   8.9430   3.5760   12.120   3.1940 -3.182000 4.795000 
1 1 1   33   30   29 f   23.410   1.2340   23.780   1.7580   23.050   1.7330 0.7385000 2.468000 
1 1 1   33   30   30 o   27.130   1.0290   27.170   1.4670   27.080   1.4420 0.9216000E-01 2.057000 
1 1 1   33   30   31 o   22.860   1.3060   24.380   1.5940   21.350   2.0700 3.029000 2.612000 
1 1 1   33   30   32 o   11.610   2.2220   8.8460   3.2540   14.380   3.0270 -5.532000 4.445000 
1 1 1   33   30   33 o   7.1250   2.1200   7.2830   3.0270   6.9660   2.9700 0.3168000 4.241000 
1 1 1   33   30   34 o   13.620   1.9720   11.490   3.1160   15.750   2.4190 -4.264000 3.945000 
1 1 1   33   30   35 o   18.610   1.4090   20.390   1.8000   16.830   2.1690 3.560000 2.819000 
1 1 1   33   30   36 o   14.090   2.2290   11.450   3.4800   16.720   2.7850 -5.265000 4.458000 
1 1 1   33   30   37 o   14.610   1.9020   13.770   2.8890   15.450   2.4740 -1.677000 3.804000 
1 1 1   33   30   38 o   5.3970   1.8160   5.1660   2.5000   5.6280   2.6340 -0.4619000 3.632000 
1 1 1   33   30   39 o   8.1860   2.1620   9.7290   3.2130   6.6430   2.8940 3.086000 4.324000 
1 1 1   33   30   40 f   7.8900   2.2060   7.3990   3.0640   8.3810   3.1740 -0.9822000 4.411000 
1 1 1   33   30   41 f   13.090   2.0490   15.080   2.5550   11.100   3.2060 3.982000 4.099000 
1 1 1   33   31    0 o   15.440   3.0290   15.440   3.0290   15.440   3.0290 0.000000 0.000000 
1 1 1   33   31    1 o   17.780   1.6670   16.960   2.4290   18.590   2.2820 -1.629000 3.333000 
1 1 1   33   31    2 f   23.520   1.2360   22.990   1.7890   24.050   1.7070 -1.063000 2.473000 
1 1 1   33   31    3 o   14.400   2.4260   15.530   3.3530   13.270   3.5060 2.259000 4.851000 
1 1 1   33   31    4 o   53.710   0.7137   53.120   1.0700   54.290   0.9448 -1.170000 1.427000 
1 1 1   33   31    5 o   26.320   1.1810   24.500   1.7730   28.130   1.5600 -3.627000 2.362000 
1 1 1   33   31    6 o   29.710   1.0220   29.960   1.4250   29.450   1.4650 0.5121000 2.044000 
1 1 1   33   31    7 o   21.580   1.4760   20.290   2.1980   22.870   1.9700 -2.582000 2.951000 
1 1 1   33   31    8 o   29.550   1.0150   30.010   1.3980   29.090   1.4710 0.9244000 2.030000 
1 1 1   33   31    9 o   8.5440   2.3950   8.7950   3.4070   8.2940   3.3660 0.5013000 4.789000 
1 1 1   33   31   10 o   13.420   2.2210   16.690   2.6940   10.140   3.5330 6.544000 4.442000 
1 1 1   33   31   11 o   59.400   0.6326   60.330   0.8974   58.470   0.8918 1.861000 1.265000 
1 1 1   33   31   12 f   49.970   0.6866   49.490   0.9744   50.450   0.9675 -0.9582000 1.373000 
1 1 1   33   31   13 o   43.220   0.7441   43.340   1.0220   43.110   1.0820 0.2296000 1.488000 
1 1 1   33   31   14 o   14.270   2.0600   9.6820   3.4710   18.860   2.2200 -9.176000 4.120000 
1 1 1   33   31   15 o   20.390   1.4340   21.920   1.7960   18.860   2.2360 3.051000 2.868000 
1 1 1   33   31   16 o   63.100   0.5822   62.960   0.8149   63.250   0.8318 -0.2859000 1.164000 
1 1 1   33   31   17 o   64.630   0.5797   65.660   0.8255   63.610   0.8141 2.045000 1.159000 
1 1 1   33   31   18 o   21.280   1.3690   23.000   1.7810   19.560   2.0800 3.448000 2.738000 
1 1 1   33   31   19 o   39.900   1.0140   38.150   1.3170   41.650   1.5410 -3.502000 2.028000 
1 1 1   33   31   20 o   30.400   0.9742   33.070   1.2390   27.730   1.5040 5.339000 1.948000 
1 1 1   33   31   21 o   23.580   1.2220   23.330   1.8060   23.840   1.6460 -0.5113000 2.443000 
1 1 1   33   31   22 o   27.650   1.0650   28.290   1.4250   27.010   1.5840 1.277000 2.131000 
1 1 1   33   31   23 o   11.690   2.3200   11.680   3.3750   11.700   3.1850 -0.2387000E-01 4.641000 
1 1 1   33   31   24 o   19.100   1.4870   19.010   2.1090   19.190   2.0980 -0.1855000 2.975000 
1 1 1   33   31   25 o   23.690   1.1520   23.880   1.5980   23.500   1.6600 0.3765000 2.304000 
1 1 1   33   31   26 o   20.190   1.4520   24.730   1.6020   15.640   2.4230 9.096000 2.905000 
1 1 1   33   31   27 o   19.660   1.3820   19.530   1.9780   19.800   1.9300 -0.2756000 2.764000 
1 1 1   33   31   28 o   12.950   2.1170   9.2530   3.4790   16.640   2.4150 -7.391000 4.235000 
1 1 1   33   31   29 o   20.270   1.3050   19.090   1.9400   21.450   1.7460 -2.364000 2.609000 
1 1 1   33   31   30 o   11.040   2.2340   8.0870   3.1500   13.990   3.1700 -5.906000 4.469000 
1 1 1   33   31   31 o   19.730   1.5140   20.330   1.9070   19.140   2.3510 1.192000 3.027000 
1 1 1   33   31   32 o   10.230   2.3010   9.6250   3.2780   10.840   3.2300 -1.212000 4.601000 
1 1 1   33   31   33 f   7.2020   2.1460   6.9560   2.9890   7.4490   3.0810 -0.4932000 4.293000 
1 1 1   33   31   34 o   11.730   2.2680   11.400   3.2490   12.060   3.1650 -0.6631000 4.536000 
1 1 1   33   31   35 o   17.670   2.2860   15.350   3.8460   20.000   2.4740 -4.656000 4.573000 
1 1 1   33   31   36 o   7.6100   2.3140   7.7640   3.3370   7.4560   3.2060 0.3081000 4.628000 
1 1 1   33   31   37 o   7.9540   2.2440   8.6840   3.2880   7.2240   3.0540 1.460000 4.488000 
1 1 1   33   31   38 o   16.630   1.6730   16.980   2.2780   16.280   2.4500 0.6991000 3.346000 
1 1 1   33   31   39 o   6.6230   2.0510   6.3380   2.8170   6.9080   2.9820 -0.5702000 4.102000 
1 1 1   33   31   40 o   11.970   2.0100   7.8570   3.1510   16.090   2.4960 -8.233000 4.020000 
1 1 1   33   31   41 o   11.390   2.4770   11.750   3.4980   11.020   3.5090 0.7391000 4.955000 
1 1 1   33   32    0 f   8.3140   3.3370   8.3140   3.3370   8.3140   3.3370 0.000000 0.000000 
1 1 1   33   32    1 o   32.350   0.9906   32.370   1.4030   32.340   1.3990 0.2362000E-01 1.981000 
1 1 1   33   32    2 o   46.050   0.7336   46.210   1.0250   45.880   1.0500 0.3265000 1.467000 
1 1 1   33   32    3 o   23.740   1.3130   22.970   1.9280   24.520   1.7820 -1.544000 2.625000 
1 1 1   33   32    4 o   34.120   0.9318   34.120   1.3340   34.110   1.3010 0.1244000E-01 1.864000 
1 1 1   33   32    5 o   46.260   0.7398   44.910   1.0700   47.610   1.0220 -2.699000 1.480000 
1 1 1   33   32    6 o   37.650   0.8232   37.660   1.1790   37.640   1.1500 0.2124000E-01 1.646000 
1 1 1   33   32    7 o   14.410   2.1800   10.930   3.6480   17.880   2.3900 -6.944000 4.361000 
1 1 1   33   32    8 o   27.900   1.0620   27.430   1.5420   28.370   1.4620 -0.9447000 2.125000 
1 1 1   33   32    9 o   19.350   1.5550   19.470   2.1860   19.230   2.2130 0.2462000 3.111000 
1 1 1   33   32   10 o   54.770   0.6396   54.240   0.8985   55.300   0.9105 -1.069000 1.279000 
1 1 1   33   32   11 o   45.630   0.7464   45.150   1.0780   46.110   1.0320 -0.9597000 1.493000 
1 1 1   33   32   12 o   41.800   0.7751   42.440   1.1190   41.170   1.0720 1.270000 1.550000 
1 1 1   33   32   13 o   10.710   2.3980   9.1930   3.3930   12.230   3.3890 -3.042000 4.796000 
1 1 1   33   32   14 o   8.5860   2.3390   8.2560   3.2610   8.9160   3.3550 -0.6600000 4.678000 
1 1 1   33   32   15 o   30.570   0.9706   30.280   1.4090   30.860   1.3350 -0.5805000 1.941000 
1 1 1   33   32   16 o   67.780   0.5807   67.220   0.8231   68.340   0.8194 -1.123000 1.161000 
1 1 1   33   32   17 o   10.900   2.5020   11.910   3.3600   9.8910   3.7090 2.023000 5.004000 
1 1 1   33   32   18 o   48.160   0.7003   48.940   0.9794   47.390   1.0010 1.546000 1.401000 
1 1 1   33   32   19 o   20.920   1.3550   20.270   1.9200   21.570   1.9140 -1.299000 2.710000 
1 1 1   33   32   20 o   41.900   0.7398   42.030   1.0590   41.780   1.0340 0.2463000 1.480000 
1 1 1   33   32   21 o   11.910   2.2250   10.320   3.2550   13.500   3.0350 -3.184000 4.450000 
1 1 1   33   32   22 o   32.570   0.8907   33.460   1.2460   31.680   1.2740 1.787000 1.781000 
1 1 1   33   32   23 o   34.810   0.8463   34.390   1.2090   35.230   1.1840 -0.8372000 1.693000 
1 1 1   33   32   24 o   18.250   1.5330   18.700   2.0440   17.810   2.2860 0.8895000 3.067000 
1 1 1   33   32   25 f   29.260   0.9401   29.000   1.3400   29.510   1.3190 -0.5148000 1.880000 
1 1 1   33   32   26 o   6.7950   2.0650   8.1510   3.2200   5.4390   2.5870 2.712000 4.131000 
1 1 1   33   32   27 o   33.730   0.8535   33.960   1.1830   33.510   1.2300 0.4517000 1.707000 
1 1 1   33   32   28 o   9.6200   2.1810   11.540   3.0640   7.6970   3.1040 3.846000 4.361000 
1 1 1   33   32   29 o   19.290   1.6190   19.960   2.2390   18.610   2.3380 1.350000 3.237000 
1 1 1   33   32   30 o   7.8670   2.1680   9.3920   3.2800   6.3430   2.8370 3.049000 4.336000 
1 1 1   33   32   31 f   17.680   1.5600   19.420   1.9010   15.930   2.4740 3.489000 3.120000 
1 1 1   33   32   32 o   20.490   1.2910   20.790   1.7940   20.180   1.8560 0.6091000 2.581000 
1 1 1   33   32   33 o   8.2730   2.3800   9.7370   3.6090   6.8080   3.1030 2.928000 4.760000 
1 1 1   33   32   34 o   35.380   1.0350   36.580   1.4240   34.170   1.5010 2.408000 2.069000 
1 1 1   33   32   35 o   8.6740   2.3870   8.0310   3.4070   9.3160   3.3450 -1.285000 4.774000 
1 1 1   33   32   36 o   6.7250   2.0860   6.6540   2.9170   6.7960   2.9840 -0.1426000 4.173000 
1 1 1   33   32   37 o   14.040   2.0260   15.950   2.5440   12.130   3.1540 3.818000 4.052000 
1 1 1   33   32   38 o   11.080   2.2930   11.920   3.1360   10.250   3.3450 1.666000 4.585000 
1 1 1   33   32   39 o   13.250   2.0440   11.100   3.2230   15.390   2.5160 -4.283000 4.089000 
1 1 1   33   32   40 o  10.0000   2.5290   9.4610   3.5710   10.550   3.5820 -1.088000 5.058000 
1 1 1   33   33    0 o   40.590   1.5730   40.590   1.5730   40.590   1.5730 0.000000 0.000000 
1 1 1   33   33    1 o   22.440   1.9960   22.440   1.9960   22.440   1.9960 0.000000 0.000000 
1 1 1   33   33    2 o   42.000   1.1670   42.000   1.1670   42.000   1.1670 0.000000 0.000000 
1 1 1   33   33    3 o   17.760   2.6340   17.760   2.6340   17.760   2.6340 0.000000 0.000000 
1 1 1   33   33    4 o   7.4000   3.1870   7.4000   3.1870   7.4000   3.1870 0.000000 0.000000 
1 1 1   33   33    5 o   39.250   1.1530   39.250   1.1530   39.250   1.1530 0.000000 0.000000 
1 1 1   33   33    6 o   13.750   3.2500   13.750   3.2500   13.750   3.2500 0.000000 0.000000 
1 1 1   33   33    7 o   9.9260   3.4160   9.9260   3.4160   9.9260   3.4160 0.000000 0.000000 
1 1 1   33   33    8 o   10.300   3.4610   10.300   3.4610   10.300   3.4610 0.000000 0.000000 
1 1 1   33   33    9 o   10.900   3.3190   10.900   3.3190   10.900   3.3190 0.000000 0.000000 
1 1 1   33   33   10 o   41.670   1.1120   41.670   1.1120   41.670   1.1120 0.000000 0.000000 
1 1 1   33   33   11 o   68.140   0.8242   68.140   0.8242   68.140   0.8242 0.000000 0.000000 
1 1 1   33   33   12 o   20.350   2.1170   20.350   2.1170   20.350   2.1170 0.000000 0.000000 
1 1 1   33   33   13 o   11.370   3.3260   11.370   3.3260   11.370   3.3260 0.000000 0.000000 
1 1 1   33   33   14 o   12.840   3.5310   12.840   3.5310   12.840   3.5310 0.000000 0.000000 
1 1 1   33   33   15 o   17.740   2.4690   17.740   2.4690   17.740   2.4690 0.000000 0.000000 
1 1 1   33   33   16 o   4.9560   2.4310   4.9560   2.4310   4.9560   2.4310 0.000000 0.000000 
1 1 1   33   33   17 o   12.450   3.0130   12.450   3.0130   12.450   3.0130 0.000000 0.000000 
1 1 1   33   33   18 o   43.960   1.0090   43.960   1.0090   43.960   1.0090 0.000000 0.000000 
1 1 1   33   33   19 o   45.260   0.9705   45.260   0.9705   45.260   0.9705 0.000000 0.000000 
1 1 1   33   33   20 o   6.6980   2.9380   6.6980   2.9380   6.6980   2.9380 0.000000 0.000000 
1 1 1   33   33   21 o   36.450   1.1020   36.450   1.1020   36.450   1.1020 0.000000 0.000000 
1 1 1   33   33   23 o   16.080   3.4760   16.080   3.4760   16.080   3.4760 0.000000 0.000000 
1 1 1   33   33   24 o   16.630   2.7380   16.630   2.7380   16.630   2.7380 0.000000 0.000000 
1 1 1   33   33   25 o   18.680   2.0860   18.680   2.0860   18.680   2.0860 0.000000 0.000000 
1 1 1   33   33   26 o   7.2800   3.0240   7.2800   3.0240   7.2800   3.0240 0.000000 0.000000 
1 1 1   33   33   27 o   19.240   1.8850   19.240   1.8850   19.240   1.8850 0.000000 0.000000 
1 1 1   33   33   28 o   14.750   3.0200   14.750   3.0200   14.750   3.0200 0.000000 0.000000 
1 1 1   33   33   29 o   7.4850   3.1090   7.4850   3.1090   7.4850   3.1090 0.000000 0.000000 
1 1 1   33   33   30 o   6.6560   2.8760   6.6560   2.8760   6.6560   2.8760 0.000000 0.000000 
1 1 1   33   33   31 o   9.1340   3.1620   9.1340   3.1620   9.1340   3.1620 0.000000 0.000000 
1 1 1   33   33   32 o   28.360   1.3800   28.360   1.3800   28.360   1.3800 0.000000 0.000000 
1 1 1   33   33   33 o   4.8220   2.3650   4.8220   2.3650   4.8220   2.3650 0.000000 0.000000 
1 1 1   33   33   34 o   48.870   0.9342   48.870   0.9342   48.870   0.9342 0.000000 0.000000 
1 1 1   33   33   35 o   8.6020   3.2320   8.6020   3.2320   8.6020   3.2320 0.000000 0.000000 
1 1 1   33   33   36 o   7.3580   3.0470   7.3580   3.0470   7.3580   3.0470 0.000000 0.000000 
1 1 1   33   33   37 o   7.9460   3.1310   7.9460   3.1310   7.9460   3.1310 0.000000 0.000000 
1 1 1   33   33   38 o   19.720   2.0720   19.720   2.0720   19.720   2.0720 0.000000 0.000000 
1 1 1   33   33   39 o   7.8730   3.5100   7.8730   3.5100   7.8730   3.5100 0.000000 0.000000 
1 1 1   34    0    0 o   37.990   1.5270   37.990   1.5270   37.990   1.5270 0.000000 0.000000 
1 1 1   34    0    1 f   51.800   0.8387   51.800   0.8387   51.800   0.8387 0.000000 0.000000 
1 1 1   34    0    2 o   20.840   1.7760   20.840   1.7760   20.840   1.7760 0.000000 0.000000 
1 1 1   34    0    3 o   36.200   1.1000   36.200   1.1000   36.200   1.1000 0.000000 0.000000 
1 1 1   34    0    4 o   24.680   1.5340   24.680   1.5340   24.680   1.5340 0.000000 0.000000 
1 1 1   34    0    5 o   67.100   0.7574   67.100   0.7574   67.100   0.7574 0.000000 0.000000 
1 1 1   34    0    6 o   46.580   0.9000   46.580   0.9000   46.580   0.9000 0.000000 0.000000 
1 1 1   34    0    7 o   44.930   0.9087   44.930   0.9087   44.930   0.9087 0.000000 0.000000 
1 1 1   34    0    8 o   43.550   0.9507   43.550   0.9507   43.550   0.9507 0.000000 0.000000 
1 1 1   34    0    9 o   45.930   0.9179   45.930   0.9179   45.930   0.9179 0.000000 0.000000 
1 1 1   34    0   10 f   64.670   0.7720   64.670   0.7720   64.670   0.7720 0.000000 0.000000 
1 1 1   34    0   11 o  104.100   0.8041  104.100   0.8041  104.100   0.8041 0.000000 0.000000 
1 1 1   34    0   12 o   36.860   1.0680   36.860   1.0680   36.860   1.0680 0.000000 0.000000 
1 1 1   34    0   13 o   5.4860   2.5730   5.4860   2.5730   5.4860   2.5730 0.000000 0.000000 
1 1 1   34    0   14 o   51.220   0.8070   51.220   0.8070   51.220   0.8070 0.000000 0.000000 
1 1 1   34    0   15 o   8.8080   3.0850   8.8080   3.0850   8.8080   3.0850 0.000000 0.000000 
1 1 1   34    0   16 o   32.800   1.1200   32.800   1.1200   32.800   1.1200 0.000000 0.000000 
1 1 1   34    0   17 o   56.350   0.7646   56.350   0.7646   56.350   0.7646 0.000000 0.000000 
1 1 1   34    0   18 o   29.610   1.2000   29.610   1.2000   29.610   1.2000 0.000000 0.000000 
1 1 1   34    0   19 o   28.450   1.3360   28.450   1.3360   28.450   1.3360 0.000000 0.000000 
1 1 1   34    0   20 o   36.780   0.9832   36.780   0.9832   36.780   0.9832 0.000000 0.000000 
1 1 1   34    0   21 o   56.720   0.7757   56.720   0.7757   56.720   0.7757 0.000000 0.000000 
1 1 1   34    0   22 o   11.010   3.0560   11.010   3.0560   11.010   3.0560 0.000000 0.000000 
1 1 1   34    0   23 o   9.6390   3.0920   9.6390   3.0920   9.6390   3.0920 0.000000 0.000000 
1 1 1   34    0   24 o   29.830   1.2440   29.830   1.2440   29.830   1.2440 0.000000 0.000000 
1 1 1   34    0   25 o   33.690   1.0630   33.690   1.0630   33.690   1.0630 0.000000 0.000000 
1 1 1   34    0   26 o   13.900   2.6100   13.900   2.6100   13.900   2.6100 0.000000 0.000000 
1 1 1   34    0   27 o   9.5210   3.1530   9.5210   3.1530   9.5210   3.1530 0.000000 0.000000 
1 1 1   34    0   28 o   30.760   1.2420   30.760   1.2420   30.760   1.2420 0.000000 0.000000 
1 1 1   34    0   29 o   26.390   1.3790   26.390   1.3790   26.390   1.3790 0.000000 0.000000 
1 1 1   34    0   30 o   23.590   1.5930   23.590   1.5930   23.590   1.5930 0.000000 0.000000 
1 1 1   34    0   31 o   8.5450   3.2420   8.5450   3.2420   8.5450   3.2420 0.000000 0.000000 
1 1 1   34    0   32 o   15.130   2.5400   15.130   2.5400   15.130   2.5400 0.000000 0.000000 
1 1 1   34    0   33 o   24.710   1.4790   24.710   1.4790   24.710   1.4790 0.000000 0.000000 
1 1 1   34    0   34 o   9.4130   3.4980   9.4130   3.4980   9.4130   3.4980 0.000000 0.000000 
1 1 1   34    0   35 o   30.360   1.3020   30.360   1.3020   30.360   1.3020 0.000000 0.000000 
1 1 1   34    0   36 o   17.450   2.3120   17.450   2.3120   17.450   2.3120 0.000000 0.000000 
1 1 1   34    0   37 o   21.400   1.7630   21.400   1.7630   21.400   1.7630 0.000000 0.000000 
1 1 1   34    0   38 o   8.2920   3.2260   8.2920   3.2260   8.2920   3.2260 0.000000 0.000000 
1 1 1   34    0   39 f   5.6320   2.6430   5.6320   2.6430   5.6320   2.6430 0.000000 0.000000 
1 1 1   34    0   40 o   48.450   0.8827   48.450   0.8827   48.450   0.8827 0.000000 0.000000 
1 1 1   34    0   41 o   61.210   0.7825   61.210   0.7825   61.210   0.7825 0.000000 0.000000 
1 1 1   34    0   43 o   8.8320   3.1140   8.8320   3.1140   8.8320   3.1140 0.000000 0.000000 
1 1 1   34    0   44 o   26.760   1.3300   26.760   1.3300   26.760   1.3300 0.000000 0.000000 
1 1 1   34    0   45 o   29.590   1.4830   29.590   1.4830   29.590   1.4830 0.000000 0.000000 
1 1 1   34    0   46 o   6.7710   2.8620   6.7710   2.8620   6.7710   2.8620 0.000000 0.000000 
1 1 1   34    0   47 o   16.460   2.0800   16.460   2.0800   16.460   2.0800 0.000000 0.000000 
1 1 1   34    0   48 o   4.3150   2.1150   4.3150   2.1150   4.3150   2.1150 0.000000 0.000000 
1 1 1   34    0   49 o   3.9610   1.9790   3.9610   1.9790   3.9610   1.9790 0.000000 0.000000 
1 1 1   34    0   50 o   22.900   1.5520   22.900   1.5520   22.900   1.5520 0.000000 0.000000 
1 1 1   34    0   51 o   8.7390   2.8670   8.7390   2.8670   8.7390   2.8670 0.000000 0.000000 
1 1 1   34    0   52 o   11.560   2.5880   11.560   2.5880   11.560   2.5880 0.000000 0.000000 
1 1 1   34    0   53 o   8.2300   2.8610   8.2300   2.8610   8.2300   2.8610 0.000000 0.000000 
1 1 1   34    1    0 o   35.720   1.0760   35.720   1.0760   35.720   1.0760 0.000000 0.000000 
1 1 1   34    1    1 o   73.000   0.5356   73.720   0.7499   72.280   0.7651 1.436000 1.071000 
1 1 1   34    1    2 o   48.450   0.6287   48.590   0.9003   48.310   0.8778 0.2844000 1.257000 
1 1 1   34    1    3 o   81.870   0.5351   81.780   0.7584   81.960   0.7551 -0.1847000 1.070000 
1 1 1   34    1    4 o   37.850   0.7328   37.380   1.0630   38.320   1.0090 -0.9392000 1.466000 
1 1 1   34    1    5 o   64.600   0.5365   64.820   0.7561   64.370   0.7614 0.4418000 1.073000 
1 1 1   34    1    6 o   42.180   0.6580   42.680   0.9115   41.690   0.9493 0.9882000 1.316000 
1 1 1   34    1    7 o   36.120   0.7561   36.120   1.0610   36.120   1.0770 -0.8221000E-02 1.512000 
1 1 1   34    1    8 o   38.150   0.7143   39.470   0.9750   36.830   1.0440 2.644000 1.429000 
1 1 1   34    1    9 o   36.660   0.7367   36.430   1.0470   36.900   1.0370 -0.4675000 1.473000 
1 1 1   34    1   10 o   62.690   0.5530   62.470   0.7852   62.900   0.7790 -0.4298000 1.106000 
1 1 1   34    1   11 o  113.400   0.6475  115.200   0.8568  111.500   0.9712 3.665000 1.295000 
1 1 1   34    1   12 o   29.150   0.9312   29.970   1.2630   28.330   1.3690 1.637000 1.862000 
1 1 1   34    1   13 o   47.230   0.6117   47.770   0.8454   46.700   0.8844 1.068000 1.223000 
1 1 1   34    1   14 o   42.280   0.6386   42.380   0.9020   42.180   0.9041 0.1947000 1.277000 
1 1 1   34    1   15 o   31.270   0.7916   31.450   1.1020   31.090   1.1370 0.3689000 1.583000 
1 1 1   34    1   16 o   48.080   0.5795   47.400   0.8297   48.750   0.8093 -1.348000 1.159000 
1 1 1   34    1   17 f   58.880   0.5312   58.460   0.7445   59.300   0.7580 -0.8340000 1.062000 
1 1 1   34    1   18 o   40.230   0.6515   40.750   0.9295   39.700   0.9133 1.055000 1.303000 
1 1 1   34    1   19 o   29.240   0.8632   30.500   1.1560   27.990   1.2820 2.511000 1.726000 
1 1 1   34    1   20 o   65.960   0.5128   66.270   0.7192   65.660   0.7312 0.6135000 1.026000 
1 1 1   34    1   21 o   91.550   0.5311   92.710   0.7550   90.400   0.7471 2.312000 1.062000 
1 1 1   34    1   22 o   20.200   1.2320   20.090   1.7240   20.320   1.7600 -0.2304000 2.464000 
1 1 1   34    1   23 o   58.250   0.6074   57.490   0.7648   59.010   0.9439 -1.515000 1.215000 
1 1 1   34    1   24 o   33.060   0.7699   33.320   1.0830   32.790   1.0940 0.5239000 1.540000 
1 1 1   34    1   25 o   31.320   0.8348   31.780   1.1740   30.850   1.1870 0.9318000 1.670000 
1 1 1   34    1   26 o   79.850   0.5235   80.290   0.7436   79.420   0.7371 0.8668000 1.047000 
1 1 1   34    1   27 o   45.260   0.6393   45.180   0.8992   45.340   0.9091 -0.1551000 1.279000 
1 1 1   34    1   28 o   31.000   0.8618   29.970   1.2690   32.040   1.1660 -2.069000 1.724000 
1 1 1   34    1   29 o   34.720   0.7831   35.960   1.0720   33.470   1.1410 2.492000 1.566000 
1 1 1   34    1   30 o   36.690   0.7610   37.270   1.0530   36.110   1.0990 1.153000 1.522000 
1 1 1   34    1   31 o   21.320   1.2510   22.710   1.6310   19.940   1.8970 2.764000 2.502000 
1 1 1   34    1   32 o   43.000   0.6740   42.300   0.9574   43.700   0.9488 -1.404000 1.348000 
1 1 1   34    1   33 o   18.010   1.4780   18.730   1.9820   17.280   2.1920 1.449000 2.956000 
1 1 1   34    1   34 o   16.020   1.8950   16.480   2.3730   15.570   2.9560 0.9140000 3.791000 
1 1 1   34    1   35 o   28.630   0.9527   28.160   1.3750   29.110   1.3180 -0.9440000 1.905000 
1 1 1   34    1   36 o   26.550   1.0540   28.220   1.4050   24.880   1.5710 3.342000 2.108000 
1 1 1   34    1   37 o   12.110   2.1830   12.210   3.0840   12.020   3.0910 0.1903000 4.367000 
1 1 1   34    1   38 o   26.950   1.1000   27.210   1.4090   26.690   1.6900 0.5208000 2.200000 
1 1 1   34    1   39 o   6.8950   2.0980   5.0370   2.4330   8.7530   3.4200 -3.716000 4.197000 
1 1 1   34    1   40 o   28.870   0.9285   28.800   1.3290   28.930   1.2970 -0.1258000 1.857000 
1 1 1   34    1   41 o   59.050   0.5525   59.420   0.7774   58.680   0.7853 0.7385000 1.105000 
1 1 1   34    1   42 o   20.930   1.2340   19.870   1.8280   22.000   1.6570 -2.125000 2.468000 
1 1 1   34    1   43 o   5.3800   1.7790   5.0260   2.4030   5.7340   2.6230 -0.7078000 3.557000 
1 1 1   34    1   44 o   20.590   1.1790   20.590   1.6660   20.590   1.6700 0.6165000E-02 2.359000 
1 1 1   34    1   45 o   24.010   1.2490   21.260   1.8870   26.760   1.6380 -5.497000 2.498000 
1 1 1   34    1   46 o   22.900   1.0880   21.770   1.5990   24.040   1.4770 -2.274000 2.177000 
1 1 1   34    1   47 o   6.9390   2.0150   5.7350   2.6120   8.1420   3.0700 -2.407000 4.031000 
1 1 1   34    1   48 o   8.0070   2.0740   8.9860   2.9980   7.0280   2.8670 1.958000 4.149000 
1 1 1   34    1   49 o   4.7190   1.5940   5.3600   2.4770   4.0770   2.0070 1.283000 3.188000 
1 1 1   34    1   50 o   30.450   0.7986   28.710   1.2270   32.180   1.0230 -3.468000 1.597000 
1 1 1   34    1   51 o   7.1090   1.9500   5.9230   2.6360   8.2950   2.8740 -2.371000 3.900000 
1 1 1   34    1   52 o   9.3470   2.0950   8.8140   2.8750   9.8810   3.0470 -1.067000 4.189000 
1 1 1   34    1   53 o   12.440   1.8140   13.770   2.2010   11.110   2.8850 2.661000 3.628000 
1 1 1   34    2    0 o   22.790   1.6540   22.790   1.6540   22.790   1.6540 0.000000 0.000000 
1 1 1   34    2    1 o   69.130   0.5370   69.890   0.7620   68.370   0.7569 1.511000 1.074000 
1 1 1   34    2    2 o   62.140   0.5553   61.490   0.7876   62.800   0.7829 -1.313000 1.111000 
1 1 1   34    2    3 o   94.780   0.5556   94.650   0.7846   94.920   0.7868 -0.2735000 1.111000 
1 1 1   34    2    4 o   64.820   0.5462   64.180   0.7654   65.460   0.7793 -1.280000 1.092000 
1 1 1   34    2    5 o   35.710   0.7788   36.530   1.0800   34.890   1.1230 1.646000 1.558000 
1 1 1   34    2    6 o   64.890   0.5424   65.800   0.7564   63.980   0.7775 1.812000 1.085000 
1 1 1   34    2    7 o   28.890   0.9173   28.940   1.2840   28.840   1.3100 0.1037000 1.835000 
1 1 1   34    2    8 o   61.260   0.5532   61.290   0.7791   61.240   0.7855 0.4641000E-01 1.106000 
1 1 1   34    2    9 o   15.330   1.7560   15.140   2.4900   15.510   2.4780 -0.3659000 3.513000 
1 1 1   34    2   10 o   23.470   1.2030   24.290   1.7320   22.640   1.6700 1.651000 2.407000 
1 1 1   34    2   11 o   84.710   0.6196   84.320   0.8732   85.090   0.8793 -0.7692000 1.239000 
1 1 1   34    2   12 o   12.700   2.1070   12.630   3.0110   12.780   2.9480 -0.1492000 4.214000 
1 1 1   34    2   13 o   47.670   0.6195   47.680   0.8808   47.660   0.8714 0.1653000E-01 1.239000 
1 1 1   34    2   14 o   50.450   0.5926   50.550   0.8243   50.350   0.8516 0.2025000 1.185000 
1 1 1   34    2   15 o   68.380   0.5222   68.810   0.7353   67.950   0.7417 0.8602000 1.044000 
1 1 1   34    2   16 o   39.360   0.6608   38.710   0.9452   40.020   0.9235 -1.311000 1.322000 
1 1 1   34    2   17 o   47.580   0.6033   47.470   0.8444   47.700   0.8619 -0.2310000 1.207000 
1 1 1   34    2   18 o   67.280   0.5093   67.650   0.7104   66.920   0.7300 0.7289000 1.019000 
1 1 1   34    2   19 o   33.090   0.7666   33.150   1.0670   33.030   1.1010 0.1184000 1.533000 
1 1 1   34    2   20 o   60.720   0.5258   60.300   0.7455   61.140   0.7417 -0.8354000 1.052000 
1 1 1   34    2   21 o   84.580   0.5166   84.530   0.7262   84.620   0.7350 -0.9393000E-01 1.033000 
1 1 1   34    2   22 o   55.260   0.5487   55.270   0.7718   55.240   0.7801 0.2972000E-01 1.097000 
1 1 1   34    2   23 f   72.070   0.5640   72.080   0.7334   72.070   0.8569 0.1301000E-01 1.128000 
1 1 1   34    2   24 o   12.670   2.0320   10.630   3.1270   14.720   2.5950 -4.091000 4.064000 
1 1 1   34    2   25 o   44.040   0.6351   44.580   0.8774   43.490   0.9186 1.090000 1.270000 
1 1 1   34    2   26 o   41.080   0.6699   40.440   0.9602   41.720   0.9343 -1.276000 1.340000 
1 1 1   34    2   27 o   60.830   0.5496   60.030   0.7690   61.630   0.7854 -1.602000 1.099000 
1 1 1   34    2   28 o   16.980   1.5640   15.410   2.4220   18.550   1.9780 -3.146000 3.127000 
1 1 1   34    2   29 o   44.700   0.6489   44.790   0.9251   44.620   0.9101 0.1735000 1.298000 
1 1 1   34    2   30 o   12.760   2.0930   12.220   3.0380   13.290   2.8810 -1.061000 4.187000 
1 1 1   34    2   31 o   26.270   1.0280   24.790   1.5180   27.740   1.3870 -2.944000 2.056000 
1 1 1   34    2   32 o   21.790   1.1970   20.840   1.7740   22.740   1.6090 -1.901000 2.395000 
1 1 1   34    2   33 f   45.090   0.6605   44.690   0.9264   45.500   0.9418 -0.8143000 1.321000 
1 1 1   34    2   34 o   44.130   0.6778   45.170   0.9497   43.100   0.9673 2.068000 1.356000 
1 1 1   34    2   35 o   43.140   0.6989   43.710   0.9799   42.570   0.9970 1.140000 1.398000 
1 1 1   34    2   36 o   29.720   1.0070   28.180   1.3810   31.270   1.4660 -3.091000 2.014000 
1 1 1   34    2   37 o   10.730   2.2200   12.050   3.0500   9.4010   3.2270 2.653000 4.440000 
1 1 1   34    2   38 o   9.2770   2.2980   7.4730   3.0820   11.080   3.4090 -3.607000 4.595000 
1 1 1   34    2   39 o   8.2650   2.2960   8.8690   3.2400   7.6610   3.2530 1.208000 4.591000 
1 1 1   34    2   40 o   15.550   1.6510   15.490   2.3880   15.610   2.2800 -0.1165000 3.302000 
1 1 1   34    2   41 o   50.200   0.5979   50.280   0.8482   50.130   0.8428 0.1505000 1.196000 
1 1 1   34    2   42 f   27.290   0.9433   27.280   1.3040   27.290   1.3630 -0.6166000E-02 1.887000 
1 1 1   34    2   43 o   6.1550   1.9570   5.3050   2.4950   7.0040   3.0170 -1.699000 3.914000 
1 1 1   34    2   44 o   24.890   0.9972   25.530   1.3680   24.250   1.4510 1.276000 1.994000 
1 1 1   34    2   45 o   25.910   1.1420   23.950   1.6680   27.860   1.5620 -3.915000 2.285000 
1 1 1   34    2   46 o   28.100   0.8877   27.280   1.2800   28.910   1.2300 -1.633000 1.775000 
1 1 1   34    2   47 o   7.8730   2.0420   9.2980   3.0410   6.4480   2.7260 2.850000 4.084000 
1 1 1   34    2   48 o   6.2150   1.8910   6.0520   2.6610   6.3770   2.6890 -0.3250000 3.783000 
1 1 1   34    2   49 o   8.9600   2.1630   8.1070   3.0650   9.8120   3.0540 -1.705000 4.327000 
1 1 1   34    2   50 o   25.260   0.9900   24.870   1.4050   25.650   1.3960 -0.7827000 1.980000 
1 1 1   34    2   51 o   9.3470   2.0750   10.710   2.8750   7.9830   2.9930 2.729000 4.150000 
1 1 1   34    2   52 o   6.8500   1.9950   5.9610   2.6380   7.7380   2.9940 -1.777000 3.990000 
1 1 1   34    2   53 o   15.480   2.2630   13.360   3.5410   17.610   2.8200 -4.244000 4.527000 
1 1 1   34    3    0 o   9.0800   3.2000   9.0800   3.2000   9.0800   3.2000 0.000000 0.000000 
1 1 1   34    3    1 o   55.110   0.5828   54.940   0.8230   55.270   0.8253 -0.3212000 1.166000 
1 1 1   34    3    2 o   50.870   0.6116   49.450   0.8801   52.290   0.8496 -2.833000 1.223000 
1 1 1   34    3    3 o   58.800   0.5601   58.420   0.7870   59.180   0.7972 -0.7566000 1.120000 
1 1 1   34    3    4 o   74.150   0.5339   74.390   0.7646   73.920   0.7453 0.4719000 1.068000 
1 1 1   34    3    5 o   19.290   1.3710   19.360   1.9640   19.220   1.9130 0.1411000 2.742000 
1 1 1   34    3    6 o   69.300   0.5324   69.840   0.7502   68.760   0.7557 1.072000 1.065000 
1 1 1   34    3    7 o   99.100   0.5625  100.000   0.7989   98.190   0.7920 1.817000 1.125000 
1 1 1   34    3    8 o   51.800   0.5935   51.780   0.8281   51.810   0.8503 -0.2940000E-01 1.187000 
1 1 1   34    3    9 o   25.200   1.4530   28.100   1.6000   22.290   2.4260 5.813000 2.907000 
1 1 1   34    3   10 o   19.690   1.4750   15.340   2.5180   24.040   1.5380 -8.696000 2.951000 
1 1 1   34    3   11 o   57.840   0.6106   57.060   0.9267   58.630   0.7955 -1.577000 1.221000 
1 1 1   34    3   12 o   37.420   0.8071   38.340   1.1860   36.490   1.0950 1.844000 1.614000 
1 1 1   34    3   13 o  114.500   0.5992  113.900   0.8447  115.100   0.8501 -1.153000 1.198000 
1 1 1   34    3   14 o   16.140   1.5590   16.360   2.1260   15.930   2.2810 0.4279000 3.118000 
1 1 1   34    3   15 o   43.950   0.6184   43.480   0.8685   44.430   0.8805 -0.9552000 1.237000 
1 1 1   34    3   16 o   49.490   0.5769   50.470   0.8063   48.500   0.8251 1.973000 1.154000 
1 1 1   34    3   17 o   46.200   0.6035   47.220   0.8576   45.180   0.8493 2.042000 1.207000 
1 1 1   34    3   18 o   22.770   1.0950   23.470   1.4590   22.070   1.6320 1.401000 2.189000 
1 1 1   34    3   19 o   46.230   0.5898   46.450   0.8448   46.020   0.8232 0.4252000 1.180000 
1 1 1   34    3   20 o   32.810   1.0150   36.670   1.3750   28.950   1.4940 7.722000 2.030000 
1 1 1   34    3   21 o   41.000   0.6921   40.540   0.9204   41.460   1.0340 -0.9187000 1.384000 
1 1 1   34    3   22 o   27.850   0.9819   29.570   1.4220   26.120   1.3540 3.455000 1.964000 
1 1 1   34    3   23 o  134.100   0.6618  133.100   0.9307  135.200   0.9412 -2.059000 1.324000 
1 1 1   34    3   24 o   91.210   0.5373   90.710   0.7586   91.710   0.7612 -0.9959000 1.075000 
1 1 1   34    3   25 o   54.160   0.5740   54.590   0.8064   53.740   0.8172 0.8500000 1.148000 
1 1 1   34    3   26 o   59.360   0.5516   59.920   0.7702   58.810   0.7897 1.107000 1.103000 
1 1 1   34    3   27 o   68.940   0.5302   68.530   0.7547   69.350   0.7450 -0.8212000 1.060000 
1 1 1   34    3   28 o   29.380   0.9005   29.020   1.2540   29.730   1.2930 -0.7171000 1.801000 
1 1 1   34    3   29 o   30.490   0.8669   30.700   1.1720   30.280   1.2770 0.4181000 1.734000 
1 1 1   34    3   30 o   34.380   0.7889   33.480   1.1340   35.290   1.0970 -1.818000 1.578000 
1 1 1   34    3   31 o   11.430   2.1750   12.470   2.9400   10.390   3.2070 2.077000 4.351000 
1 1 1   34    3   32 o   11.360   2.1980   9.8300   3.1930   12.900   3.0210 -3.066000 4.396000 
1 1 1   34    3   33 o   6.9890   2.1030   6.4560   2.8460   7.5220   3.0980 -1.067000 4.207000 
1 1 1   34    3   34 f   39.350   0.7336   39.240   1.0410   39.450   1.0340 -0.2126000 1.467000 
1 1 1   34    3   35 o   45.490   0.6691   45.100   0.9468   45.870   0.9458 -0.7703000 1.338000 
1 1 1   34    3   36 o   9.0930   2.0870   12.100   3.1250   6.0900   2.7690 6.006000 4.175000 
1 1 1   34    3   37 o   11.740   2.2330   11.550   3.1480   11.920   3.1670 -0.3678000 4.465000 
1 1 1   34    3   38 o   6.0470   1.9550   4.7970   2.3390   7.2960   3.1330 -2.498000 3.909000 
1 1 1   34    3   39 o   14.840   1.9490   12.500   3.0050   17.180   2.4830 -4.684000 3.898000 
1 1 1   34    3   40 o   25.090   1.0520   24.210   1.5320   25.970   1.4420 -1.765000 2.104000 
1 1 1   34    3   41 o   26.110   0.9705   26.890   1.3420   25.340   1.4020 1.547000 1.941000 
1 1 1   34    3   42 o   7.8370   2.1110   10.170   3.3450   5.5010   2.5740 4.673000 4.221000 
1 1 1   34    3   43 f   14.230   1.8610   13.500   2.8820   14.970   2.3550 -1.470000 3.722000 
1 1 1   34    3   44 o   14.230   1.7910   16.940   2.0700   11.530   2.9240 5.409000 3.583000 
1 1 1   34    3   45 o   35.870   0.7597   34.900   1.2080   36.840   0.9220 -1.937000 1.519000 
1 1 1   34    3   46 o   4.8870   1.6500   4.7500   2.2960   5.0250   2.3700 -0.2747000 3.300000 
1 1 1   34    3   47 o   5.7780   1.8240   4.9070   2.3570   6.6500   2.7860 -1.742000 3.649000 
1 1 1   34    3   48 o   19.950   1.5030   22.880   1.4370   17.030   2.6400 5.848000 3.006000 
1 1 1   34    3   49 o   8.4960   1.8030   12.030   2.6760   4.9590   2.4150 7.073000 3.605000 
1 1 1   34    3   50 o   13.890   1.7750   13.220   2.6070   14.560   2.4080 -1.333000 3.549000 
1 1 1   34    3   51 o   8.0540   2.0870   8.7830   2.9880   7.3250   2.9160 1.458000 4.175000 
1 1 1   34    3   52 o   11.670   1.9530   10.250   2.9220   13.090   2.5900 -2.833000 3.905000 
1 1 1   34    4    0 o   77.010   0.7611   77.010   0.7611   77.010   0.7611 0.000000 0.000000 
1 1 1   34    4    1 o   52.950   0.5836   52.910   0.8269   52.980   0.8238 -0.7190000E-01 1.167000 
1 1 1   34    4    2 o   29.810   0.9116   30.870   1.2650   28.740   1.3130 2.124000 1.823000 
1 1 1   34    4    3 o   49.700   0.6135   49.230   0.8773   50.160   0.8579 -0.9240000 1.227000 
1 1 1   34    4    4 o   70.480   0.5475   70.720   0.7669   70.250   0.7817 0.4741000 1.095000 
1 1 1   34    4    5 o   53.640   0.5827   53.500   0.8181   53.770   0.8300 -0.2758000 1.165000 
1 1 1   34    4    6 o   72.430   0.5318   72.830   0.7568   72.040   0.7472 0.7902000 1.064000 
1 1 1   34    4    7 o   42.750   0.6723   43.290   0.9238   42.200   0.9770 1.093000 1.345000 
1 1 1   34    4    8 o   48.460   0.6306   46.810   0.9135   50.110   0.8695 -3.297000 1.261000 
1 1 1   34    4    9 o   54.520   0.6408   56.480   0.9567   52.560   0.8529 3.921000 1.282000 
1 1 1   34    4   10 o   96.210   0.6447   96.300   0.9208   96.120   0.9027 0.1784000 1.289000 
1 1 1   34    4   11 f   43.430   0.6747   44.150   0.9420   42.710   0.9662 1.440000 1.349000 
1 1 1   34    4   12 o   53.550   0.6326   53.070   0.8088   54.040   0.9729 -0.9777000 1.265000 
1 1 1   34    4   13 o   56.070   0.5531   55.880   0.7761   56.250   0.7882 -0.3654000 1.106000 
1 1 1   34    4   14 o  115.600   0.6002  115.900   0.8497  115.200   0.8480 0.6398000 1.200000 
1 1 1   34    4   15 o   12.790   1.9670   13.650   2.6000   11.930   2.9510 1.723000 3.933000 
1 1 1   34    4   16 o   14.410   1.6760   13.530   2.4690   15.300   2.2670 -1.772000 3.352000 
1 1 1   34    4   17 o   33.060   0.7554   32.720   1.0600   33.400   1.0770 -0.6793000 1.511000 
1 1 1   34    4   18 o   74.640   0.5099   75.130   0.7301   74.160   0.7120 0.9748000 1.020000 
1 1 1   34    4   19 o   25.050   0.9824   23.730   1.4600   26.380   1.3150 -2.646000 1.965000 
1 1 1   34    4   20 o   60.670   0.5229   62.040   0.7471   59.290   0.7319 2.751000 1.046000 
1 1 1   34    4   21 f   30.840   0.8252   30.360   1.1880   31.320   1.1450 -0.9657000 1.650000 
1 1 1   34    4   22 o   22.460   1.1130   23.480   1.4490   21.440   1.6900 2.039000 2.226000 
1 1 1   34    4   23 o   89.120   0.5291   88.810   0.7492   89.420   0.7473 -0.6020000 1.058000 
1 1 1   34    4   24 o   42.330   0.6462   41.480   0.9036   43.170   0.9239 -1.687000 1.292000 
1 1 1   34    4   25 f   51.090   0.5851   51.930   0.8030   50.250   0.8513 1.680000 1.170000 
1 1 1   34    4   26 o   41.640   0.6643   41.870   0.9104   41.410   0.9676 0.4545000 1.329000 
1 1 1   34    4   27 o   42.340   0.6514   43.140   0.9004   41.530   0.9415 1.610000 1.303000 
1 1 1   34    4   28 o   19.760   1.2750   20.650   1.7110   18.870   1.8890 1.790000 2.549000 
1 1 1   34    4   29 o   57.220   0.5573   57.210   0.7889   57.240   0.7872 -0.2993000E-01 1.115000 
1 1 1   34    4   30 o   47.930   0.6294   48.690   0.8880   47.160   0.8923 1.530000 1.259000 
1 1 1   34    4   31 o   13.640   2.0390   12.890   3.0120   14.380   2.7490 -1.492000 4.077000 
1 1 1   34    4   32 o   48.910   0.6322   48.270   0.8934   49.550   0.8947 -1.284000 1.264000 
1 1 1   34    4   33 o   20.690   1.3000   19.340   1.9380   22.050   1.7340 -2.710000 2.600000 
1 1 1   34    4   34 o   53.930   0.5962   54.260   0.8429   53.590   0.8432 0.6705000 1.192000 
1 1 1   34    4   35 o   48.620   0.6443   48.700   0.9069   48.550   0.9155 0.1459000 1.289000 
1 1 1   34    4   36 o   50.910   0.6150   51.260   0.8577   50.550   0.8816 0.7089000 1.230000 
1 1 1   34    4   37 o   19.040   1.4170   19.310   1.9490   18.780   2.0580 0.5336000 2.834000 
1 1 1   34    4   38 o   21.370   1.3140   20.560   1.8530   22.170   1.8640 -1.604000 2.628000 
1 1 1   34    4   39 o   20.210   1.4130   20.190   1.8590   20.240   2.1290 -0.4743000E-01 2.826000 
1 1 1   34    4   40 o   6.9510   2.0800   7.5270   3.0570   6.3750   2.8210 1.152000 4.159000 
1 1 1   34    4   41 o   30.440   0.8664   31.310   1.1730   29.560   1.2750 1.747000 1.733000 
1 1 1   34    4   42 o   22.570   1.1140   22.710   1.5630   22.430   1.5890 0.2796000 2.228000 
1 1 1   34    4   43 o   15.720   1.5010   16.320   2.1120   15.110   2.1340 1.214000 3.003000 
1 1 1   34    4   44 o   23.410   1.0090   24.620   1.4440   22.190   1.4100 2.431000 2.018000 
1 1 1   34    4   45 o   42.040   0.7538   41.030   1.2730   43.050   0.8083 -2.019000 1.508000 
1 1 1   34    4   46 o   29.430   0.8482   30.300   1.1610   28.560   1.2370 1.734000 1.696000 
1 1 1   34    4   47 o   8.3030   2.0870   6.5670   2.8130   10.040   3.0830 -3.471000 4.173000 
1 1 1   34    4   48 o   11.880   1.9580   13.720   2.3960   10.040   3.0960 3.686000 3.915000 
1 1 1   34    4   49 o   12.780   1.9550   11.450   2.6760   14.110   2.8500 -2.659000 3.909000 
1 1 1   34    4   50 o   5.7450   1.8350   5.1930   2.4420   6.2980   2.7390 -1.105000 3.669000 
1 1 1   34    4   51 o   7.6330   2.0480   6.3060   2.7230   8.9600   3.0590 -2.654000 4.095000 
1 1 1   34    4   52 o   10.200   2.0780   9.1170   2.9890   11.280   2.8870 -2.159000 4.155000 
1 1 1   34    5    0 o   55.020   0.8275   55.020   0.8275   55.020   0.8275 0.000000 0.000000 
1 1 1   34    5    1 o   58.520   0.5704   58.710   0.8045   58.330   0.8088 0.3800000 1.141000 
1 1 1   34    5    2 o   47.400   0.6439   48.250   0.8934   46.550   0.9275 1.701000 1.288000 
1 1 1   34    5    3 o   33.910   0.8538   35.060   1.1630   32.770   1.2510 2.292000 1.708000 
1 1 1   34    5    4 o   42.020   0.6844   42.540   0.9595   41.510   0.9761 1.027000 1.369000 
1 1 1   34    5    5 o   18.680   1.4310   18.090   2.0680   19.280   1.9780 -1.191000 2.862000 
1 1 1   34    5    6 o   85.590   0.5334   85.680   0.7484   85.500   0.7603 0.1859000 1.067000 
1 1 1   34    5    7 o   58.890   0.5543   58.270   0.7895   59.500   0.7782 -1.224000 1.109000 
1 1 1   34    5    8 o   17.190   1.9430   19.380   2.6100   15.000   2.8810 4.388000 3.887000 
1 1 1   34    5    9 o   84.640   0.5740   84.420   0.8594   84.870   0.7610 -0.4486000 1.148000 
1 1 1   34    5   10 f   82.420   0.6100   81.800   0.8574   83.040   0.8679 -1.245000 1.220000 
1 1 1   34    5   11 o   10.360   2.1730   12.630   3.0490   8.0920   3.0980 4.541000 4.347000 
1 1 1   34    5   12 o   87.030   0.5416   87.020   0.7724   87.040   0.7594 -0.2106000E-01 1.083000 
1 1 1   34    5   13 o   51.720   0.5916   52.130   0.8388   51.300   0.8343 0.8223000 1.183000 
1 1 1   34    5   14 o  121.600   0.6174  121.500   0.8714  121.600   0.8750 -0.7265000E-01 1.235000 
1 1 1   34    5   15 o   60.940   0.5351   60.860   0.7552   61.020   0.7583 -0.1655000 1.070000 
1 1 1   34    5   16 o   29.320   0.8689   29.110   1.2320   29.530   1.2260 -0.4229000 1.738000 
1 1 1   34    5   17 o   58.720   0.5268   59.130   0.7473   58.320   0.7428 0.8141000 1.054000 
1 1 1   34    5   18 o  106.800   0.5705  106.500   0.8068  107.200   0.8070 -0.7099000 1.141000 
1 1 1   34    5   19 o   45.150   0.5820   44.630   0.8179   45.660   0.8284 -1.033000 1.164000 
1 1 1   34    5   20 o   32.090   0.8457   29.770   1.1860   34.410   1.2060 -4.640000 1.691000 
1 1 1   34    5   21 o   19.010   1.3360   20.210   1.7320   17.820   2.0330 2.391000 2.671000 
1 1 1   34    5   22 o   81.700   0.5180   82.540   0.7369   80.860   0.7283 1.675000 1.036000 
1 1 1   34    5   23 o   62.370   0.5296   62.940   0.7447   61.790   0.7533 1.148000 1.059000 
1 1 1   34    5   24 o   65.670   0.5282   64.750   0.7446   66.590   0.7495 -1.837000 1.056000 
1 1 1   34    5   25 o   39.000   0.7432   39.620   1.1090   38.370   0.9891 1.244000 1.486000 
1 1 1   34    5   26 o   71.870   0.5263   71.470   0.7451   72.270   0.7433 -0.8046000 1.053000 
1 1 1   34    5   27 o   53.780   0.5800   53.450   0.8132   54.110   0.8271 -0.6667000 1.160000 
1 1 1   34    5   28 o   17.130   1.6110   18.040   2.0250   16.230   2.5070 1.808000 3.223000 
1 1 1   34    5   29 o   59.890   0.5566   60.350   0.7748   59.430   0.7992 0.9266000 1.113000 
1 1 1   34    5   30 o   37.750   0.7472   37.590   1.0320   37.900   1.0810 -0.3127000 1.494000 
1 1 1   34    5   31 o   15.890   1.7300   17.630   2.1550   14.150   2.7060 3.478000 3.459000 
1 1 1   34    5   32 o   54.970   0.5794   55.150   0.8137   54.790   0.8251 0.3677000 1.159000 
1 1 1   34    5   33 o   8.9880   2.2200   10.550   3.2210   7.4250   3.0570 3.126000 4.441000 
1 1 1   34    5   34 o   54.920   0.5964   54.100   0.8363   55.740   0.8506 -1.641000 1.193000 
1 1 1   34    5   35 o   53.180   0.6071   52.540   0.8629   53.830   0.8541 -1.289000 1.214000 
1 1 1   34    5   36 o   30.290   0.9296   29.960   1.3080   30.610   1.3210 -0.6469000 1.859000 
1 1 1   34    5   37 o   22.860   1.1880   23.250   1.6780   22.480   1.6830 0.7676000 2.377000 
1 1 1   34    5   38 o   30.990   0.8958   30.300   1.2460   31.680   1.2870 -1.379000 1.792000 
1 1 1   34    5   39 o   8.7840   2.2590   9.1150   3.2090   8.4520   3.1800 0.6634000 4.518000 
1 1 1   34    5   40 o   27.490   0.9671   26.950   1.3890   28.030   1.3460 -1.081000 1.934000 
1 1 1   34    5   41 o   26.880   0.9214   28.100   1.2880   25.650   1.3170 2.453000 1.843000 
1 1 1   34    5   42 o   12.420   1.9670   12.820   2.7930   12.030   2.7710 0.7926000 3.935000 
1 1 1   34    5   43 f   12.690   1.8710   14.590   2.4420   10.790   2.8360 3.804000 3.743000 
1 1 1   34    5   44 o   28.330   0.8874   29.400   1.2060   27.260   1.3020 2.146000 1.775000 
1 1 1   34    5   45 o   37.100   0.7623   38.450   1.1120   35.750   1.0430 2.706000 1.525000 
1 1 1   34    5   46 o   25.530   0.9807   25.690   1.3820   25.360   1.3920 0.3306000 1.961000 
1 1 1   34    5   47 o   9.7250   2.1840   9.5080   3.0830   9.9410   3.0940 -0.4334000 4.368000 
1 1 1   34    5   48 o   11.870   2.4540   12.740   3.2650   11.010   3.6660 1.722000 4.909000 
1 1 1   34    5   49 o   11.000   2.0330   7.4330   2.8870   14.570   2.8640 -7.137000 4.067000 
1 1 1   34    5   50 o   7.7640   2.1950   7.2650   2.9490   8.2630   3.2540 -0.9978000 4.391000 
1 1 1   34    5   51 o   10.730   2.0870   10.780   2.8970   10.690   3.0050 0.8948000E-01 4.174000 
1 1 1   34    5   52 o   7.7960   2.0500   6.3100   2.7380   9.2820   3.0520 -2.972000 4.101000 
1 1 1   34    6    0 o   83.740   0.7528   83.740   0.7528   83.740   0.7528 0.000000 0.000000 
1 1 1   34    6    1 o   76.090   0.5397   75.590   0.7576   76.600   0.7688 -1.008000 1.079000 
1 1 1   34    6    2 o   91.330   0.5557   92.160   0.7920   90.510   0.7797 1.659000 1.111000 
1 1 1   34    6    3 o   21.250   1.2740   21.650   1.8000   20.850   1.8020 0.7998000 2.548000 
1 1 1   34    6    4 f   38.690   0.7696   37.840   1.0420   39.540   1.1330 -1.691000 1.539000 
1 1 1   34    6    5 o   75.180   0.5306   75.030   0.7398   75.330   0.7609 -0.3047000 1.061000 
1 1 1   34    6    6 o   60.130   0.5582   60.150   0.7849   60.100   0.7940 0.5301000E-01 1.116000 
1 1 1   34    6    7 o   64.720   0.6321   63.290   0.9008   66.160   0.8870 -2.874000 1.264000 
1 1 1   34    6    8 o   42.290   0.6947   41.680   0.9816   42.890   0.9832 -1.215000 1.389000 
1 1 1   34    6    9 o   73.250   0.6248   73.470   0.8776   73.040   0.8896 0.4260000 1.250000 
1 1 1   34    6   10 o  101.900   0.5664  102.500   0.8049  101.300   0.7971 1.152000 1.133000 
1 1 1   34    6   11 o   38.340   0.7169   38.170   1.0290   38.520   0.9984 -0.3442000 1.434000 
1 1 1   34    6   12 o   90.660   0.5434   90.280   0.7710   91.030   0.7659 -0.7475000 1.087000 
1 1 1   34    6   13 o   92.310   0.5468   92.830   0.7767   91.800   0.7699 1.027000 1.094000 
1 1 1   34    6   14 o   91.160   0.5411   90.660   0.7669   91.670   0.7636 -1.017000 1.082000 
1 1 1   34    6   15 o   25.210   0.9878   26.770   1.2960   23.660   1.4920 3.104000 1.976000 
1 1 1   34    6   16 o   58.480   0.5274   58.330   0.7427   58.630   0.7489 -0.2941000 1.055000 
1 1 1   34    6   17 f   35.150   0.7309   36.050   0.9990   34.250   1.0670 1.797000 1.462000 
1 1 1   34    6   18 o  109.800   0.5817  109.900   0.8211  109.800   0.8241 0.5040000E-01 1.163000 
1 1 1   34    6   19 o   30.340   0.8315   30.680   1.1840   30.000   1.1680 0.6797000 1.663000 
1 1 1   34    6   20 o   29.160   0.8485   29.370   1.1480   28.950   1.2500 0.4255000 1.697000 
1 1 1   34    6   21 o   27.870   0.8972   27.790   1.2680   27.950   1.2700 -0.1573000 1.794000 
1 1 1   34    6   22 o   89.850   0.5843   90.190   0.8914   89.510   0.7555 0.6742000 1.169000 
1 1 1   34    6   23 o   48.190   0.5929   48.890   0.8301   47.490   0.8467 1.403000 1.186000 
1 1 1   34    6   24 o   47.030   0.6062   47.050   0.8669   47.000   0.8477 0.5241000E-01 1.212000 
1 1 1   34    6   25 o   36.500   0.7484   36.290   1.0660   36.700   1.0510 -0.4177000 1.497000 
1 1 1   34    6   26 o   24.160   1.0880   25.180   1.4630   23.140   1.6100 2.038000 2.175000 
1 1 1   34    6   27 o   61.270   0.5445   60.970   0.7768   61.570   0.7632 -0.6043000 1.089000 
1 1 1   34    6   28 f   34.090   0.7978   34.080   1.1310   34.100   1.1250 -0.2134000E-01 1.596000 
1 1 1   34    6   29 o   50.170   0.6059   51.200   0.8503   49.140   0.8633 2.062000 1.212000 
1 1 1   34    6   30 o   32.210   0.8528   31.790   1.2190   32.620   1.1920 -0.8298000 1.706000 
1 1 1   34    6   31 o   29.910   0.9142   28.920   1.3080   30.900   1.2780 -1.977000 1.828000 
1 1 1   34    6   32 o   7.3190   2.1550   6.7140   2.9040   7.9230   3.1840 -1.209000 4.309000 
1 1 1   34    6   33 o   10.320   2.3800   8.4340   3.3010   12.210   3.4290 -3.778000 4.760000 
1 1 1   34    6   34 o   17.340   1.6160   15.450   2.5340   19.230   2.0060 -3.786000 3.231000 
1 1 1   34    6   35 o   36.300   0.8092   35.730   1.1360   36.860   1.1520 -1.139000 1.618000 
1 1 1   34    6   36 o   28.270   0.9641   28.050   1.3600   28.500   1.3670 -0.4530000 1.928000 
1 1 1   34    6   37 f   9.6340   2.2290   11.400   3.1680   7.8640   3.1360 3.539000 4.457000 
1 1 1   34    6   38 o   44.660   0.8222   42.160   1.2300   47.160   1.0920 -5.003000 1.644000 
1 1 1   34    6   39 o   12.190   2.0870   12.540   2.9540   11.840   2.9480 0.6928000 4.173000 
1 1 1   34    6   40 o   40.470   0.6641   41.480   0.9445   39.470   0.9339 2.006000 1.328000 
1 1 1   34    6   41 o   22.680   1.0780   24.340   1.4590   21.020   1.5880 3.313000 2.157000 
1 1 1   34    6   42 o   11.410   2.4210   12.080   3.1600   10.750   3.6680 1.335000 4.842000 
1 1 1   34    6   43 o   9.0120   2.0350   11.500   2.9100   6.5270   2.8450 4.969000 4.070000 
1 1 1   34    6   44 o   29.040   0.8963   29.270   1.2210   28.810   1.3130 0.4605000 1.793000 
1 1 1   34    6   45 o   7.4750   2.1400   7.0970   2.9360   7.8530   3.1130 -0.7557000 4.279000 
1 1 1   34    6   46 o   14.760   1.7470   16.110   2.1990   13.400   2.7170 2.706000 3.495000 
1 1 1   34    6   47 o   15.310   1.6510   14.280   2.4900   16.330   2.1700 -2.053000 3.303000 
1 1 1   34    6   48 o   18.580   1.8410   18.930   2.2140   18.230   2.9430 0.6983000 3.683000 
1 1 1   34    6   49 o   11.000   2.1020   12.400   2.5860   9.6050   3.3140 2.795000 4.203000 
1 1 1   34    6   50 o   14.230   1.8980   17.430   2.4630   11.040   2.8880 6.395000 3.796000 
1 1 1   34    6   51 o   15.580   1.7820   16.160   2.6940   15.000   2.3340 1.159000 3.564000 
1 1 1   34    6   52 o   15.810   1.8070   13.750   3.0950   17.870   1.8670 -4.117000 3.615000 
1 1 1   34    7    0 o   91.450   0.7824   91.450   0.7824   91.450   0.7824 0.000000 0.000000 
1 1 1   34    7    1 f   84.650   0.5491   84.470   0.7737   84.830   0.7795 -0.3543000 1.098000 
1 1 1   34    7    2 o   27.820   1.0110   28.270   1.4470   27.370   1.4120 0.9043000 2.022000 
1 1 1   34    7    3 o   18.940   1.3960   18.540   1.9990   19.340   1.9500 -0.8050000 2.793000 
1 1 1   34    7    4 o   27.410   1.0080   28.980   1.3200   25.840   1.5250 3.140000 2.016000 
1 1 1   34    7    5 o   82.370   0.5399   81.900   0.7575   82.850   0.7695 -0.9585000 1.080000 
1 1 1   34    7    6 o   42.570   0.7815   41.870   1.1480   43.260   1.0610 -1.390000 1.563000 
1 1 1   34    7    7 o   12.480   2.1250   15.000   2.6670   9.9540   3.3080 5.043000 4.250000 
1 1 1   34    7    8 o   52.110   0.6916   51.650   0.9774   52.570   0.9788 -0.9134000 1.383000 
1 1 1   34    7    9 o   96.590   0.5563   97.830   0.7959   95.350   0.7775 2.481000 1.113000 
1 1 1   34    7   10 o   99.920   0.5662  100.100   0.8031   99.760   0.7982 0.3199000 1.132000 
1 1 1   34    7   11 o   69.650   0.5341   68.450   0.7556   70.850   0.7551 -2.403000 1.068000 
1 1 1   34    7   12 o   86.350   0.5342   85.810   0.7494   86.890   0.7614 -1.084000 1.068000 
1 1 1   34    7   13 o   62.880   0.5331   63.420   0.7582   62.330   0.7496 1.097000 1.066000 
1 1 1   34    7   14 o  109.400   0.5820  108.800   0.8216  110.100   0.8245 -1.313000 1.164000 
1 1 1   34    7   15 o   41.300   0.6438   40.910   0.8939   41.680   0.9268 -0.7687000 1.288000 
1 1 1   34    7   16 o  104.600   0.5626  104.200   0.7919  105.000   0.7993 -0.8787000 1.125000 
1 1 1   34    7   17 o   34.320   0.7660   34.310   1.0750   34.320   1.0910 -0.8389000E-02 1.532000 
1 1 1   34    7   18 o   52.370   0.5555   52.350   0.7851   52.390   0.7861 -0.4016000E-01 1.111000 
1 1 1   34    7   19 o   69.210   0.5170   69.400   0.7274   69.020   0.7350 0.3781000 1.034000 
1 1 1   34    7   20 o   61.940   0.5225   62.250   0.7379   61.630   0.7398 0.6168000 1.045000 
1 1 1   34    7   21 o   38.720   0.6867   38.480   0.9506   38.970   0.9913 -0.4925000 1.373000 
1 1 1   34    7   22 o   67.230   0.5959   65.740   0.8444   68.720   0.8410 -2.980000 1.192000 
1 1 1   34    7   23 o   23.440   1.0570   23.510   1.5090   23.380   1.4810 0.1367000 2.114000 
1 1 1   34    7   24 o   42.730   0.6552   43.640   0.9149   41.810   0.9382 1.839000 1.310000 
1 1 1   34    7   25 o   60.400   0.5462   60.390   0.7759   60.410   0.7689 -0.2461000E-01 1.092000 
1 1 1   34    7   26 o   40.100   0.6869   39.560   0.9926   40.640   0.9497 -1.074000 1.374000 
1 1 1   34    7   27 o   28.010   0.9521   26.930   1.4170   29.090   1.2720 -2.162000 1.904000 
1 1 1   34    7   28 o   47.630   0.6357   47.090   0.8875   48.160   0.9104 -1.076000 1.271000 
1 1 1   34    7   29 o   63.330   0.5600   63.290   0.7898   63.370   0.7942 -0.7677000E-01 1.120000 
1 1 1   34    7   30 o   71.470   0.5469   72.970   0.7757   69.960   0.7711 3.011000 1.094000 
1 1 1   34    7   31 o   38.380   0.7593   38.510   1.0800   38.250   1.0680 0.2666000 1.519000 
1 1 1   34    7   32 o   24.500   1.0930   24.700   1.5220   24.310   1.5700 0.3849000 2.187000 
1 1 1   34    7   33 o   22.250   1.6650   23.180   2.1400   21.320   2.5520 1.862000 3.330000 
1 1 1   34    7   34 o   19.990   1.3540   20.720   1.8500   19.270   1.9760 1.454000 2.707000 
1 1 1   34    7   35 o   14.060   2.0040   13.440   2.8690   14.670   2.8000 -1.230000 4.009000 
1 1 1   34    7   36 o   8.1030   2.2420   8.6210   3.2320   7.5850   3.1070 1.036000 4.483000 
1 1 1   34    7   37 o   17.960   1.4550   18.010   2.0670   17.910   2.0480 0.1055000 2.909000 
1 1 1   34    7   38 o   11.820   2.0780   7.8100   3.3280   15.830   2.4920 -8.016000 4.157000 
1 1 1   34    7   39 o   22.980   1.1890   22.940   1.6340   23.020   1.7270 -0.8327000E-01 2.377000 
1 1 1   34    7   40 o   37.970   0.7439   39.060   0.9944   36.880   1.1070 2.182000 1.488000 
1 1 1   34    7   41 o   34.690   0.7835   35.150   1.0470   34.230   1.1660 0.9194000 1.567000 
1 1 1   34    7   42 o   6.8210   2.0780   7.4620   2.9460   6.1800   2.9310 1.282000 4.156000 
1 1 1   34    7   43 o   11.820   1.9890   9.4700   3.0200   14.170   2.5890 -4.696000 3.978000 
1 1 1   34    7   44 o   6.7340   2.8780  ?   ?    6.7340   2.8780      ?      ? 
1 1 1   34    7   45 o   7.0260   2.1010   6.9010   2.9630   7.1510   2.9780 -0.2501000 4.201000 
1 1 1   34    7   46 o   8.9280   2.1970   8.4210   3.0750   9.4360   3.1380 -1.014000 4.393000 
1 1 1   34    7   47 o   12.390   1.9690   10.800   3.0140   13.990   2.5340 -3.184000 3.938000 
1 1 1   34    7   48 o   24.240   1.4040   30.280   1.7980   18.190   2.1570 12.09000 2.808000 
1 1 1   34    7   49 o   6.3830   2.0060   6.8030   2.9810   5.9640   2.6860 0.8395000 4.013000 
1 1 1   34    7   50 o   11.490   2.1560   9.6030   3.4140   13.380   2.6340 -3.776000 4.312000 
1 1 1   34    7   51 f   13.650   2.0290   11.900   3.3590   15.400   2.2750 -3.500000 4.057000 
1 1 1   34    7   52 o   14.390   1.7840   13.910   2.7450   14.870   2.2800 -0.9555000 3.568000 
1 1 1   34    8    0 o   96.100   0.7972   96.100   0.7972   96.100   0.7972 0.000000 0.000000 
1 1 1   34    8    1 o  107.300   0.5845  107.800   0.8296  106.900   0.8236 0.9019000 1.169000 
1 1 1   34    8    2 o   47.630   0.6422   48.120   0.8973   47.150   0.9190 0.9763000 1.284000 
1 1 1   34    8    3 o   43.270   0.7276   43.870   0.9599   42.670   1.0940 1.203000 1.455000 
1 1 1   34    8    4 o   55.790   0.6834   57.140   0.9574   54.450   0.9754 2.682000 1.367000 
1 1 1   34    8    5 o   52.870   0.5888   53.100   0.8298   52.640   0.8356 0.4577000 1.178000 
1 1 1   34    8    6 o   41.650   0.9049   36.580   1.3060   46.720   1.2530 -10.14000 1.810000 
1 1 1   34    8    7 o   25.180   1.5420   26.920   2.0730   23.440   2.2830 3.486000 3.083000 
1 1 1   34    8    8 o   88.510   0.5406   88.280   0.7707   88.730   0.7583 -0.4451000 1.081000 
1 1 1   34    8    9 o   75.160   0.5349   76.030   0.7616   74.280   0.7514 1.749000 1.070000 
1 1 1   34    8   10 o   81.410   0.5356   81.990   0.7581   80.840   0.7568 1.149000 1.071000 
1 1 1   34    8   11 o   72.650   0.5293   72.150   0.7470   73.140   0.7502 -0.9922000 1.059000 
1 1 1   34    8   12 o  105.000   0.5711  104.400   0.8009  105.700   0.8143 -1.310000 1.142000 
1 1 1   34    8   13 o   45.270   0.6256   45.620   0.8659   44.930   0.9033 0.6960000 1.251000 
1 1 1   34    8   14 o   73.450   0.5141   73.550   0.7293   73.350   0.7246 0.1997000 1.028000 
1 1 1   34    8   15 o   25.480   0.9736   25.690   1.3290   25.270   1.4240 0.4172000 1.947000 
1 1 1   34    8   16 o  110.600   0.5801  109.700   0.8111  111.500   0.8297 -1.869000 1.160000 
1 1 1   34    8   17 o   67.870   0.5164   67.680   0.7218   68.050   0.7387 -0.3677000 1.033000 
1 1 1   34    8   18 o   83.550   0.5614   83.820   0.7351   83.290   0.8488 0.5333000 1.123000 
1 1 1   34    8   19 o   27.010   0.9540   28.070   1.3120   25.950   1.3850 2.122000 1.908000 
1 1 1   34    8   20 o   67.440   0.5135   67.220   0.7147   67.660   0.7374 -0.4414000 1.027000 
1 1 1   34    8   21 o   58.540   0.5769   58.880   0.7525   58.200   0.8745 0.6787000 1.154000 
1 1 1   34    8   22 o   37.840   0.7216   38.780   0.9955   36.910   1.0450 1.873000 1.443000 
1 1 1   34    8   23 o   31.750   0.8200   31.150   1.1920   32.350   1.1260 -1.202000 1.640000 
1 1 1   34    8   24 o   69.060   0.5293   69.370   0.7463   68.740   0.7507 0.6302000 1.059000 
1 1 1   34    8   25 o   92.030   0.5432   92.160   0.7660   91.890   0.7703 0.2717000 1.086000 
1 1 1   34    8   26 o   54.470   0.5680   54.000   0.7943   54.940   0.8122 -0.9374000 1.136000 
1 1 1   34    8   27 o   40.170   0.6976   40.260   0.9914   40.080   0.9817 0.1792000 1.395000 
1 1 1   34    8   28 o   32.460   0.8443   33.150   1.2010   31.780   1.1870 1.370000 1.689000 
1 1 1   34    8   29 o   81.780   0.5403   82.300   0.7721   81.260   0.7561 1.043000 1.081000 
1 1 1   34    8   30 o  103.300   0.5775  104.100   0.8240  102.500   0.8092 1.566000 1.155000 
1 1 1   34    8   31 o   36.740   0.7938   37.110   1.1040   36.360   1.1410 0.7549000 1.588000 
1 1 1   34    8   32 o   27.000   1.0430   26.100   1.5080   27.900   1.4420 -1.799000 2.087000 
1 1 1   34    8   33 o   9.0690   2.2190   7.3090   3.0490   10.830   3.2250 -3.520000 4.438000 
1 1 1   34    8   34 o   15.630   1.6920   16.780   2.2720   14.470   2.5090 2.320000 3.385000 
1 1 1   34    8   35 o   39.610   0.7201   38.990   1.0470   40.230   0.9889 -1.242000 1.440000 
1 1 1   34    8   36 o   21.530   1.2200   22.540   1.7120   20.530   1.7380 2.009000 2.439000 
1 1 1   34    8   37 o   25.110   1.1840   25.870   1.4910   24.350   1.8400 1.519000 2.368000 
1 1 1   34    8   38 o   12.290   2.3030   14.230   3.0890   10.350   3.4160 3.887000 4.605000 
1 1 1   34    8   39 o   34.750   0.8084   35.210   1.1410   34.300   1.1460 0.9098000 1.617000 
1 1 1   34    8   40 o   24.850   1.0650   26.170   1.3510   23.520   1.6470 2.646000 2.130000 
1 1 1   34    8   41 o   28.130   0.9827   30.300   1.1980   25.970   1.5580 4.326000 1.965000 
1 1 1   34    8   42 o   4.8370   1.6490   5.0900   2.4080   4.5840   2.2540 0.5055000 3.298000 
1 1 1   34    8   43 o   11.490   2.0600   12.420   2.7260   10.570   3.0880 1.849000 4.119000 
1 1 1   34    8   44 o   11.890   2.0250   12.840   2.6310   10.940   3.0780 1.897000 4.049000 
1 1 1   34    8   45 o   4.5490   1.5930   4.9250   2.4130   4.1740   2.0800 0.7509000 3.186000 
1 1 1   34    8   46 o   7.7020   2.1630   10.130   3.5410   5.2720   2.4840 4.861000 4.326000 
1 1 1   34    8   47 o   7.1870   2.1870   7.6360   3.3170   6.7390   2.8530 0.8963000 4.375000 
1 1 1   34    8   48 o   8.6100   2.2800   8.9620   3.4070   8.2570   3.0310 0.7043000 4.561000 
1 1 1   34    8   49 o   5.4340   1.7700   6.7860   2.8930   4.0810   2.0400 2.705000 3.540000 
1 1 1   34    8   50 o   7.4240   2.1370   7.5310   3.0830   7.3160   2.9610 0.2147000 4.275000 
1 1 1   34    8   51 o   13.570   1.9110   13.620   2.8430   13.510   2.5540 0.1091000 3.822000 
1 1 1   34    8   52 o   9.8400   2.1170   7.6550   3.1210   12.020   2.8600 -4.369000 4.234000 
1 1 1   34    9    0 o   80.640   0.7674   80.640   0.7674   80.640   0.7674 0.000000 0.000000 
1 1 1   34    9    1 o   53.180   0.5960   54.110   0.8452   52.250   0.8404 1.856000 1.192000 
1 1 1   34    9    2 o   5.2720   1.7750   4.7130   2.3110   5.8320   2.6950 -1.120000 3.550000 
1 1 1   34    9    3 o   52.870   0.5939   53.500   0.8337   52.230   0.8460 1.272000 1.188000 
1 1 1   34    9    4 o   53.070   0.6930   51.920   0.9946   54.220   0.9654 -2.307000 1.386000 
1 1 1   34    9    5 o   36.570   0.8709   37.610   1.1850   35.530   1.2760 2.085000 1.742000 
1 1 1   34    9    6 o   68.670   0.5426   69.100   0.7753   68.250   0.7593 0.8510000 1.085000 
1 1 1   34    9    7 o   49.790   0.6011   49.090   0.8704   50.490   0.8292 -1.399000 1.202000 
1 1 1   34    9    8 o   59.680   0.5929   60.670   0.9038   58.690   0.7678 1.975000 1.186000 
1 1 1   34    9    9 o   10.360   2.0230   7.2080   3.0260   13.520   2.6850 -6.309000 4.046000 
1 1 1   34    9   10 o   80.750   0.5306   80.970   0.7590   80.530   0.7417 0.4410000 1.061000 
1 1 1   34    9   11 o   27.230   0.9742   27.320   1.3820   27.150   1.3740 0.1759000 1.948000 
1 1 1   34    9   12 o   56.510   0.5512   57.570   0.7571   55.450   0.8013 2.126000 1.102000 
1 1 1   34    9   13 o   16.530   1.5040   16.760   2.0610   16.310   2.1900 0.4500000 3.008000 
1 1 1   34    9   14 o   55.590   0.5427   55.620   0.7729   55.560   0.7619 0.5449000E-01 1.085000 
1 1 1   34    9   15 o   40.800   0.6594   40.970   0.9340   40.620   0.9310 0.3509000 1.319000 
1 1 1   34    9   16 o  116.200   0.5987  116.100   0.8429  116.300   0.8504 -0.2722000 1.197000 
1 1 1   34    9   17 o   53.330   0.5557   54.060   0.7791   52.590   0.7925 1.471000 1.111000 
1 1 1   34    9   18 o   21.550   1.2020   18.870   1.8840   24.220   1.4930 -5.350000 2.404000 
1 1 1   34    9   19 o   19.980   1.2050   20.140   1.6500   19.830   1.7560 0.3132000 2.409000 
1 1 1   34    9   20 o   18.080   1.4610   17.230   1.9560   18.940   2.1690 -1.708000 2.921000 
1 1 1   34    9   21 o   21.270   1.3670   22.100   1.8560   20.440   2.0060 1.658000 2.733000 
1 1 1   34    9   22 o   16.740   1.7710   16.870   2.5230   16.620   2.4880 0.2435000 3.543000 
1 1 1   34    9   23 o   33.910   0.8254   31.970   1.1310   35.850   1.2030 -3.881000 1.651000 
1 1 1   34    9   24 o   70.400   0.5275   69.910   0.7388   70.900   0.7530 -0.9890000 1.055000 
1 1 1   34    9   25 o   84.440   0.5287   84.130   0.7503   84.750   0.7451 -0.6146000 1.057000 
1 1 1   34    9   26 o   61.440   0.5760   61.750   0.8665   61.130   0.7593 0.6179000 1.152000 
1 1 1   34    9   27 o   69.420   0.5282   69.050   0.7493   69.790   0.7448 -0.7420000 1.056000 
1 1 1   34    9   28 o   32.410   0.8340   30.450   1.2180   34.370   1.1400 -3.920000 1.668000 
1 1 1   34    9   29 o   66.580   0.5916   66.250   0.7749   66.910   0.8941 -0.6540000 1.183000 
1 1 1   34    9   30 o   89.950   0.5546   89.400   0.7868   90.500   0.7818 -1.103000 1.109000 
1 1 1   34    9   31 o   36.230   0.7642   35.500   1.1600   36.950   0.9948 -1.447000 1.528000 
1 1 1   34    9   32 o   26.970   1.0310   27.260   1.3900   26.680   1.5230 0.5825000 2.062000 
1 1 1   34    9   33 o   27.770   0.9337   29.080   1.3260   26.450   1.3140 2.632000 1.867000 
1 1 1   34    9   34 o   11.180   2.2630   10.370   3.2250   11.980   3.1750 -1.614000 4.525000 
1 1 1   34    9   35 o   48.640   0.6458   48.930   0.9043   48.360   0.9221 0.5639000 1.292000 
1 1 1   34    9   36 o   42.240   0.7214   42.650   0.9968   41.840   1.0430 0.8107000 1.443000 
1 1 1   34    9   37 o   27.350   1.1170   25.720   1.5640   28.980   1.5950 -3.266000 2.234000 
1 1 1   34    9   38 o   22.260   1.3690   19.400   2.0030   25.120   1.8660 -5.728000 2.738000 
1 1 1   34    9   39 o   42.270   0.6946   42.710   0.9585   41.830   1.0060 0.8803000 1.389000 
1 1 1   34    9   40 o   10.460   1.9900   13.810   2.5850   7.1200   3.0250 6.690000 3.979000 
1 1 1   34    9   41 o   15.140   1.8140   17.260   2.2620   13.010   2.8370 4.249000 3.628000 
1 1 1   34    9   42 o   4.9770   2.4120  ?   ?    4.9770   2.4120      ?      ? 
1 1 1   34    9   43 o   5.6240   1.8830   6.3220   2.9250   4.9260   2.3720 1.397000 3.766000 
1 1 1   34    9   44 o   17.510   1.5830   17.190   2.4680   17.830   1.9840 -0.6447000 3.167000 
1 1 1   34    9   45 o   9.0900   2.1830   7.0140   3.0500   11.170   3.1250 -4.152000 4.366000 
1 1 1   34    9   46 o   12.070   2.1670   13.220   2.9380   10.920   3.1870 2.299000 4.335000 
1 1 1   34    9   47 o   16.140   1.7490   18.210   2.2540   14.080   2.6740 4.126000 3.498000 
1 1 1   34    9   48 o   7.3400   2.2320   7.6840   3.2470   6.9960   3.0630 0.6881000 4.464000 
1 1 1   34    9   49 o   7.3290   2.1110   6.7440   2.9000   7.9140   3.0690 -1.170000 4.222000 
1 1 1   34    9   50 o   10.060   2.1250   8.2240   3.1530   11.910   2.8490 -3.682000 4.250000 
1 1 1   34    9   51 o   16.630   1.5630   16.100   2.3590   17.160   2.0510 -1.056000 3.125000 
1 1 1   34    9   52 o   7.8690   2.1060   6.2200   2.8150   9.5180   3.1320 -3.298000 4.211000 
1 1 1   34   10    0 o   7.3670   3.2710   7.3670   3.2710   7.3670   3.2710 0.000000 0.000000 
1 1 1   34   10    1 o   15.300   2.2730   14.040   3.7580   16.570   2.5580 -2.531000 4.546000 
1 1 1   34   10    2 o   32.190   1.1120   33.860   1.3090   30.530   1.7980 3.328000 2.224000 
1 1 1   34   10    3 o   62.780   0.7596   63.630   1.0800   61.930   1.0690 1.701000 1.519000 
1 1 1   34   10    4 o   77.430   0.5860   78.960   0.8826   75.890   0.7711 3.068000 1.172000 
1 1 1   34   10    5 o   33.360   1.0550   35.370   1.6020   31.350   1.3730 4.013000 2.110000 
1 1 1   34   10    6 o   74.760   0.5363   75.280   0.7642   74.250   0.7527 1.031000 1.073000 
1 1 1   34   10    7 o   46.020   0.6320   45.740   0.9068   46.310   0.8806 -0.5665000 1.264000 
1 1 1   34   10    8 o   38.340   0.7092   37.650   1.0360   39.030   0.9684 -1.382000 1.418000 
1 1 1   34   10    9 o   53.230   0.5784   53.370   0.8236   53.090   0.8123 0.2764000 1.157000 
1 1 1   34   10   10 o   11.250   2.1630   9.7620   3.1980   12.740   2.9130 -2.978000 4.326000 
1 1 1   34   10   11 o   9.8290   2.2400   10.490   3.1190   9.1720   3.2170 1.316000 4.481000 
1 1 1   34   10   12 f   60.140   0.5330   60.380   0.7488   59.900   0.7588 0.4731000 1.066000 
1 1 1   34   10   13 o   21.670   1.1490   22.220   1.5950   21.110   1.6550 1.109000 2.298000 
1 1 1   34   10   14 o   14.340   1.7370   16.690   2.1200   11.990   2.7520 4.692000 3.474000 
1 1 1   34   10   15 o   37.580   0.6968   36.480   1.0090   38.680   0.9618 -2.196000 1.394000 
1 1 1   34   10   16 o   90.600   0.5316   91.210   0.7528   90.000   0.7507 1.212000 1.063000 
1 1 1   34   10   17 o   32.450   0.8034   32.680   1.1610   32.220   1.1110 0.4634000 1.607000 
1 1 1   34   10   18 o   35.410   0.7410   34.800   1.0220   36.010   1.0730 -1.215000 1.482000 
1 1 1   34   10   19 o   64.300   0.5204   64.480   0.7410   64.130   0.7308 0.3511000 1.041000 
1 1 1   34   10   20 o   50.060   0.6686   50.050   0.9399   50.070   0.9512 -0.1984000E-01 1.337000 
1 1 1   34   10   21 o   32.990   0.8392   31.820   1.1100   34.160   1.2590 -2.342000 1.678000 
1 1 1   34   10   22 o   31.480   0.8308   29.820   1.2230   33.140   1.1250 -3.318000 1.662000 
1 1 1   34   10   23 o   32.510   0.8189   31.440   1.1780   33.580   1.1380 -2.141000 1.638000 
1 1 1   34   10   24 o   36.200   0.7573   34.890   1.1160   37.510   1.0240 -2.621000 1.515000 
1 1 1   34   10   25 o   71.070   0.5851   71.380   0.8951   70.770   0.7540 0.6048000 1.170000 
1 1 1   34   10   26 o   23.510   1.0960   24.310   1.5080   22.710   1.5910 1.605000 2.193000 
1 1 1   34   10   27 o   65.050   0.5413   65.440   0.7659   64.670   0.7651 0.7719000 1.083000 
1 1 1   34   10   28 o   12.680   1.9790   15.280   2.4910   10.080   3.0750 5.196000 3.957000 
1 1 1   34   10   29 o   53.860   0.5904   54.580   0.8338   53.130   0.8362 1.452000 1.181000 
1 1 1   34   10   30 o   53.070   0.5659   53.150   0.8445   53.000   0.7534 0.1483000 1.132000 
1 1 1   34   10   31 o   41.880   0.7038   41.310   1.0090   42.440   0.9817 -1.128000 1.408000 
1 1 1   34   10   32 f   31.990   0.9396   32.070   1.2310   31.920   1.4200 0.1474000 1.879000 
1 1 1   34   10   33 o   27.070   1.0290   27.170   1.4200   26.970   1.4900 0.1933000 2.059000 
1 1 1   34   10   34 o   9.4960   2.2970   8.5700   3.2050   10.420   3.2920 -1.851000 4.594000 
1 1 1   34   10   35 o   50.000   0.6280   49.990   0.8812   50.010   0.8951 -0.1791000E-01 1.256000 
1 1 1   34   10   36 o   38.470   0.7729   38.870   1.0680   38.070   1.1180 0.7943000 1.546000 
1 1 1   34   10   37 o   24.360   1.3750   24.880   1.9910   23.850   1.8970 1.026000 2.750000 
1 1 1   34   10   38 o   11.410   2.2100   11.880   3.0380   10.930   3.2090 0.9555000 4.419000 
1 1 1   34   10   39 o   44.590   0.7778   43.420   1.2270   45.750   0.9565 -2.324000 1.556000 
1 1 1   34   10   40 o   14.240   2.1140   16.550   2.9520   11.930   3.0280 4.622000 4.229000 
1 1 1   34   10   41 o   40.340   0.9840   44.480   1.4650   36.200   1.3140 8.278000 1.968000 
1 1 1   34   10   42 f   6.7940   2.0800   6.0060   2.8060   7.5810   3.0710 -1.575000 4.160000 
1 1 1   34   10   43 o   13.000   1.9530   9.4260   3.2880   16.580   2.1080 -7.158000 3.906000 
1 1 1   34   10   44 o   7.3910   2.1290   7.8390   3.0950   6.9420   2.9250 0.8970000 4.258000 
1 1 1   34   10   45 o   8.0610   2.1750   7.3230   2.9940   8.8000   3.1560 -1.477000 4.350000 
1 1 1   34   10   46 o   23.690   1.1610   22.440   1.8000   24.940   1.4660 -2.500000 2.321000 
1 1 1   34   10   47 o   11.130   2.2970   11.350   3.4070   10.920   3.0830 0.4290000 4.595000 
1 1 1   34   10   48 o   12.020   3.5270   12.020   3.5270  ?   ?       ?      ? 
1 1 1   34   10   49 o   9.0440   2.1800   10.950   3.1970   7.1420   2.9660 3.805000 4.361000 
1 1 1   34   10   50 o   12.580   2.0620   13.000   2.9330   12.160   2.9010 0.8439000 4.125000 
1 1 1   34   10   51 o   10.490   2.2090   9.7280   3.2480   11.260   2.9960 -1.533000 4.418000 
1 1 1   34   11    0 o   35.360   1.1130   35.360   1.1130   35.360   1.1130 0.000000 0.000000 
1 1 1   34   11    1 o   32.870   0.8497   32.030   1.2180   33.710   1.1850 -1.672000 1.699000 
1 1 1   34   11    2 o   41.730   0.6933   41.870   0.9855   41.580   0.9755 0.2888000 1.387000 
1 1 1   34   11    3 f   47.830   0.6158   48.260   0.8644   47.390   0.8773 0.8663000 1.232000 
1 1 1   34   11    4 o   53.140   0.5886   52.920   0.8244   53.360   0.8404 -0.4306000 1.177000 
1 1 1   34   11    5 o   38.330   0.7054   38.170   0.9878   38.480   1.0070 -0.3044000 1.411000 
1 1 1   34   11    6 o   48.590   0.6108   48.160   0.8646   49.020   0.8631 -0.8664000 1.222000 
1 1 1   34   11    7 o   58.400   0.5632   58.640   0.7928   58.170   0.8002 0.4722000 1.126000 
1 1 1   34   11    8 o   6.7520   2.0390   7.2000   2.9690   6.3050   2.7970 0.8954000 4.079000 
1 1 1   34   11    9 f   37.410   0.7326   37.770   1.0130   37.040   1.0590 0.7356000 1.465000 
1 1 1   34   11   10 o   42.680   0.6584   43.350   0.9066   42.010   0.9549 1.339000 1.317000 
1 1 1   34   11   11 o   83.040   0.5260   82.890   0.7431   83.190   0.7448 -0.3014000 1.052000 
1 1 1   34   11   12 o   53.960   0.5684   54.940   0.7971   52.980   0.8107 1.956000 1.137000 
1 1 1   34   11   13 o   24.030   1.0160   25.920   1.3730   22.150   1.4980 3.772000 2.032000 
1 1 1   34   11   14 o   28.800   0.8600   28.010   1.2640   29.590   1.1670 -1.582000 1.720000 
1 1 1   34   11   15 o   7.9540   2.0190   9.8100   2.9900   6.0980   2.7140 3.713000 4.039000 
1 1 1   34   11   16 o   46.800   0.5935   47.230   0.8500   46.370   0.8286 0.8638000 1.187000 
1 1 1   34   11   17 o   63.140   0.5196   63.100   0.7192   63.180   0.7500 -0.7719000E-01 1.039000 
1 1 1   34   11   18 o   16.270   1.5420   17.400   2.0650   15.140   2.2910 2.261000 3.084000 
1 1 1   34   11   19 o   59.530   0.5245   59.750   0.7378   59.320   0.7458 0.4265000 1.049000 
1 1 1   34   11   20 o   52.680   0.6342   51.530   0.8859   53.840   0.9077 -2.313000 1.268000 
1 1 1   34   11   21 o   28.520   1.0310   28.870   1.3950   28.160   1.5180 0.7097000 2.062000 
1 1 1   34   11   22 o   54.110   0.5729   53.970   0.8210   54.260   0.7993 -0.2910000 1.146000 
1 1 1   34   11   23 o   85.410   0.5314   85.250   0.7435   85.570   0.7593 -0.3105000 1.063000 
1 1 1   34   11   24 o   30.660   0.8636   30.390   1.2060   30.920   1.2360 -0.5299000 1.727000 
1 1 1   34   11   25 o   21.090   1.1370   20.380   1.6890   21.810   1.5220 -1.430000 2.274000 
1 1 1   34   11   26 o   25.160   0.9763   26.030   1.3940   24.290   1.3670 1.733000 1.953000 
1 1 1   34   11   27 o   44.810   0.6166   43.630   0.9142   45.990   0.8277 -2.351000 1.233000 
1 1 1   34   11   28 o   13.600   2.0100   10.700   3.2140   16.500   2.4150 -5.804000 4.021000 
1 1 1   34   11   29 o   57.320   0.5894   57.740   0.8206   56.910   0.8462 0.8294000 1.179000 
1 1 1   34   11   30 o   53.040   0.6127   53.660   0.8507   52.420   0.8819 1.235000 1.225000 
1 1 1   34   11   31 o   12.980   2.0790   16.330   2.4070   9.6310   3.3910 6.697000 4.159000 
1 1 1   34   11   32 o   16.150   1.8090   14.090   2.7930   18.210   2.2990 -4.122000 3.618000 
1 1 1   34   11   33 o   13.370   1.9310   7.8350   3.1500   18.910   2.2330 -11.08000 3.861000 
1 1 1   34   11   34 o   15.580   1.8680   16.750   2.2890   14.410   2.9530 2.334000 3.737000 
1 1 1   34   11   35 o   44.430   0.6845   44.190   0.9415   44.660   0.9940 -0.4706000 1.369000 
1 1 1   34   11   36 o   13.190   2.4030   12.860   3.5500   13.520   3.2410 -0.6585000 4.807000 
1 1 1   34   11   37 o   8.6920   2.4200   8.2070   3.4310   9.1780   3.4130 -0.9710000 4.839000 
1 1 1   34   11   38 o   55.570   0.6729   54.780   1.0600   56.350   0.8299 -1.570000 1.346000 
1 1 1   34   11   39 o   58.070   0.6578   58.140   1.0220   58.000   0.8285 0.1453000 1.316000 
1 1 1   34   11   40 o   17.240   1.5760   18.720   2.1220   15.770   2.3310 2.944000 3.152000 
1 1 1   34   11   41 o   19.200   1.7160   19.700   2.5120   18.710   2.3390 0.9903000 3.433000 
1 1 1   34   11   42 o   12.320   2.2390   12.890   3.3020   11.750   3.0240 1.144000 4.478000 
1 1 1   34   11   43 o   16.740   1.6670   14.040   2.8310   19.440   1.7620 -5.404000 3.334000 
1 1 1   34   11   44 o   4.4750   1.5580   4.5600   2.2420   4.3890   2.1640 0.1713000 3.116000 
1 1 1   34   11   45 o   16.100   1.6150   16.540   2.2240   15.660   2.3440 0.8808000 3.231000 
1 1 1   34   11   46 o   20.030   1.3720   21.260   1.9260   18.810   1.9540 2.453000 2.743000 
1 1 1   34   11   47 o   10.960   2.4060   8.0320   3.4250   13.890   3.3810 -5.859000 4.812000 
1 1 1   34   11   48 o   7.2510   2.1340   6.9630   3.0390   7.5390   2.9960 -0.5754000 4.268000 
1 1 1   34   11   49 f   9.5120   2.1590   7.6060   3.1090   11.420   2.9960 -3.812000 4.317000 
1 1 1   34   11   50 o   10.640   2.1870   10.550   3.1780   10.740   3.0060 -0.1872000 4.375000 
1 1 1   34   11   51 o   10.330   2.1960   11.170   3.1420   9.4760   3.0690 1.698000 4.392000 
1 1 1   34   12    0 f   9.7970   3.2030   9.7970   3.2030   9.7970   3.2030 0.000000 0.000000 
1 1 1   34   12    1 o   58.830   0.5585   58.120   0.7855   59.530   0.7941 -1.412000 1.117000 
1 1 1   34   12    2 o   38.400   0.7316   37.830   1.0560   38.980   1.0130 -1.155000 1.463000 
1 1 1   34   12    3 o   44.830   0.6507   44.500   0.9429   45.160   0.8970 -0.6549000 1.301000 
1 1 1   34   12    4 o   52.980   0.5791   52.820   0.8346   53.150   0.8029 -0.3255000 1.158000 
1 1 1   34   12    5 o   33.070   0.8178   34.150   1.1480   32.000   1.1650 2.151000 1.636000 
1 1 1   34   12    6 o   46.420   0.6152   46.810   0.8693   46.020   0.8706 0.7962000 1.230000 
1 1 1   34   12    7 o   44.690   0.6417   44.870   0.8919   44.500   0.9228 0.3793000 1.283000 
1 1 1   34   12    8 o   26.770   0.9718   26.220   1.3800   27.320   1.3680 -1.096000 1.944000 
1 1 1   34   12    9 o   33.550   0.7648   34.320   1.0550   32.780   1.1080 1.536000 1.530000 
1 1 1   34   12   10 o   38.940   0.6989   38.270   0.9986   39.620   0.9781 -1.348000 1.398000 
1 1 1   34   12   11 o   37.820   0.7211   38.360   1.0100   37.280   1.0290 1.082000 1.442000 
1 1 1   34   12   12 o   81.850   0.5253   82.210   0.7453   81.480   0.7405 0.7340000 1.051000 
1 1 1   34   12   13 o   17.650   1.4160   18.370   1.9030   16.920   2.0970 1.447000 2.832000 
1 1 1   34   12   14 o   8.3150   2.0560   10.640   3.0980   5.9890   2.7030 4.652000 4.111000 
1 1 1   34   12   15 o   41.780   0.7037   40.750   1.0810   42.820   0.9009 -2.074000 1.407000 
1 1 1   34   12   16 o   40.800   0.6561   41.340   0.9119   40.250   0.9434 1.090000 1.312000 
1 1 1   34   12   17 f   31.000   0.8325   31.260   1.1660   30.740   1.1890 0.5232000 1.665000 
1 1 1   34   12   18 o   33.260   0.7668   31.840   1.1270   34.670   1.0400 -2.823000 1.534000 
1 1 1   34   12   19 o   16.920   1.6570   15.460   2.6610   18.380   1.9760 -2.927000 3.314000 
1 1 1   34   12   20 o   15.980   1.5720   15.770   2.2000   16.190   2.2440 -0.4114000 3.143000 
1 1 1   34   12   21 o   20.730   1.2500   19.380   1.8510   22.080   1.6800 -2.699000 2.500000 
1 1 1   34   12   22 o   95.190   0.5208   95.410   0.7721   94.960   0.6992 0.4503000 1.042000 
1 1 1   34   12   23 o   65.330   0.5010   64.900   0.7423   65.750   0.6731 -0.8590000 1.002000 
1 1 1   34   12   24 o   31.200   0.8814   32.060   1.1730   30.340   1.3160 1.715000 1.763000 
1 1 1   34   12   25 o   9.6580   2.1670   7.2210   2.9820   12.100   3.1440 -4.876000 4.334000 
1 1 1   34   12   26 o   22.000   1.1970   20.030   1.8280   23.980   1.5460 -3.950000 2.394000 
1 1 1   34   12   27 o   61.440   0.5637   60.930   0.7869   61.950   0.8074 -1.020000 1.127000 
1 1 1   34   12   28 o   39.450   0.7472   38.170   1.0610   40.740   1.0520 -2.567000 1.494000 
1 1 1   34   12   29 f   34.530   0.8315   34.980   1.1370   34.070   1.2130 0.9069000 1.663000 
1 1 1   34   12   30 o   69.510   0.5508   69.070   0.7644   69.950   0.7933 -0.8813000 1.102000 
1 1 1   34   12   31 o   13.320   2.1210   8.2510   3.1490   18.400   2.8440 -10.15000 4.243000 
1 1 1   34   12   32 o   52.320   0.7105   51.910   1.0790   52.720   0.9251 -0.8098000 1.421000 
1 1 1   34   12   33 o   36.850   0.9250   35.610   1.4360   38.100   1.1660 -2.499000 1.850000 
1 1 1   34   12   34 o   18.590   1.7890   18.240   2.8460   18.940   2.1690 -0.6958000 3.578000 
1 1 1   34   12   35 o   19.610   1.6630   18.940   2.6290   20.280   2.0360 -1.337000 3.325000 
1 1 1   34   12   36 o   36.760   0.9684   37.550   1.3690   35.980   1.3700 1.572000 1.937000 
1 1 1   34   12   37 o   6.9650   2.1350   5.1760   2.5450   8.7530   3.4300 -3.577000 4.271000 
1 1 1   34   12   38 o   52.830   0.6405   52.510   0.9577   53.150   0.8507 -0.6460000 1.281000 
1 1 1   34   12   39 o   43.970   0.7141   43.400   1.0540   44.540   0.9636 -1.139000 1.428000 
1 1 1   34   12   40 o   7.6840   2.2180   7.8060   3.2240   7.5630   3.0460 0.2431000 4.435000 
1 1 1   34   12   41 o   11.270   2.3560   11.070   3.5680   11.470   3.0780 -0.3932000 4.713000 
1 1 1   34   12   42 o   19.000   1.4360   17.780   2.2910   20.220   1.7310 -2.433000 2.872000 
1 1 1   34   12   43 o   21.220   1.1890   22.450   1.6390   19.990   1.7230 2.457000 2.378000 
1 1 1   34   12   44 o   5.5300   1.8140   4.9460   2.3830   6.1140   2.7350 -1.168000 3.627000 
1 1 1   34   12   45 o   26.240   1.0180   27.050   1.4320   25.440   1.4460 1.611000 2.035000 
1 1 1   34   12   46 o   6.2480   1.9840   5.7530   2.7050   6.7440   2.9030 -0.9906000 3.968000 
1 1 1   34   12   47 o   6.7740   2.0750   6.0950   2.9000   7.4530   2.9680 -1.358000 4.150000 
1 1 1   34   12   48 o   6.9310   2.0660   6.3610   2.8730   7.5010   2.9700 -1.141000 4.132000 
1 1 1   34   12   49 o   9.1100   2.2320   10.690   3.2950   7.5290   3.0130 3.162000 4.465000 
1 1 1   34   12   50 o   7.8060   2.1800   8.3660   3.2000   7.2470   2.9610 1.119000 4.359000 
1 1 1   34   12   51 o   6.1380   1.9810   6.7980   3.0330   5.4780   2.5500 1.320000 3.962000 
1 1 1   34   13    0 o   31.010   1.2510   31.010   1.2510   31.010   1.2510 0.000000 0.000000 
1 1 1   34   13    1 o   53.120   0.5775   52.890   0.8184   53.350   0.8150 -0.4636000 1.155000 
1 1 1   34   13    2 o   28.790   0.9220   30.380   1.2620   27.200   1.3450 3.177000 1.844000 
1 1 1   34   13    3 o   76.270   0.5304   75.960   0.7477   76.580   0.7526 -0.6237000 1.061000 
1 1 1   34   13    4 o   65.490   0.5410   65.390   0.7552   65.590   0.7747 -0.1987000 1.082000 
1 1 1   34   13    5 o   56.570   0.5684   56.000   0.7964   57.140   0.8111 -1.137000 1.137000 
1 1 1   34   13    6 o   32.760   0.8199   33.160   1.1620   32.350   1.1570 0.8115000 1.640000 
1 1 1   34   13    7 o   60.960   0.5381   61.120   0.7692   60.810   0.7526 0.3124000 1.076000 
1 1 1   34   13    8 o   13.930   1.8880   13.520   2.7490   14.340   2.5890 -0.8203000 3.776000 
1 1 1   34   13    9 o   26.800   0.9603   27.240   1.3330   26.360   1.3830 0.8770000 1.921000 
1 1 1   34   13   10 o   37.700   0.7134   37.540   1.0370   37.850   0.9796 -0.3078000 1.427000 
1 1 1   34   13   11 o   34.750   0.7550   33.170   1.0750   36.340   1.0610 -3.171000 1.510000 
1 1 1   34   13   12 o   51.880   0.5726   52.220   0.7969   51.540   0.8226 0.6780000 1.145000 
1 1 1   34   13   13 o   21.240   1.2170   22.230   1.6460   20.250   1.7920 1.972000 2.433000 
1 1 1   34   13   14 o   33.440   0.8380   33.620   1.2620   33.250   1.1030 0.3650000 1.676000 
1 1 1   34   13   15 o   20.520   1.1800   20.400   1.6980   20.630   1.6390 -0.2356000 2.360000 
1 1 1   34   13   16 o   53.930   0.5640   54.140   0.7921   53.710   0.8030 0.4238000 1.128000 
1 1 1   34   13   17 o   43.110   0.6025   43.520   0.8795   42.710   0.8239 0.8022000 1.205000 
1 1 1   34   13   18 o   36.950   0.8012   36.410   1.1490   37.490   1.1160 -1.075000 1.602000 
1 1 1   34   13   19 o   70.050   0.5613   69.730   0.7291   70.370   0.8537 -0.6462000 1.123000 
1 1 1   34   13   20 o   37.440   0.7971   38.140   0.9705   36.740   1.2650 1.406000 1.594000 
1 1 1   34   13   21 o   20.200   1.3850   19.070   1.9300   21.330   1.9870 -2.257000 2.770000 
1 1 1   34   13   22 f   68.870   0.5491   69.420   0.7579   68.320   0.7947 1.108000 1.098000 
1 1 1   34   13   23 o   59.370   0.5561   58.100   0.7807   60.640   0.7922 -2.545000 1.112000 
1 1 1   34   13   24 o   41.740   0.6819   41.980   0.9423   41.510   0.9860 0.4773000 1.364000 
1 1 1   34   13   25 o   9.1630   2.2840   9.6930   3.1600   8.6320   3.2980 1.062000 4.568000 
1 1 1   34   13   26 o   31.850   0.8683   31.020   1.2130   32.670   1.2430 -1.641000 1.737000 
1 1 1   34   13   27 o   83.130   0.5447   83.600   0.7655   82.660   0.7753 0.9411000 1.089000 
1 1 1   34   13   28 o   62.060   0.6288   62.050   0.9649   62.080   0.8066 -0.2570000E-01 1.258000 
1 1 1   34   13   29 o   7.8710   2.2980   9.1010   3.5530   6.6410   2.9150 2.460000 4.596000 
1 1 1   34   13   30 o   32.000   1.0020   32.800   1.5550   31.210   1.2650 1.595000 2.004000 
1 1 1   34   13   31 o   23.800   1.3390   22.430   2.1400   25.170   1.6110 -2.743000 2.678000 
1 1 1   34   13   32 o   69.000   0.5727   69.580   0.8020   68.430   0.8178 1.156000 1.145000 
1 1 1   34   13   33 o   27.520   1.0870   27.470   1.5600   27.580   1.5140 -0.1023000 2.174000 
1 1 1   34   13   34 o   23.720   1.2630   22.520   1.8890   24.910   1.6750 -2.384000 2.525000 
1 1 1   34   13   35 o   22.510   1.4330   21.010   2.0530   24.010   1.9990 -3.004000 2.866000 
1 1 1   34   13   36 f   33.750   1.0840   35.400   1.4760   32.110   1.5880 3.284000 2.168000 
1 1 1   34   13   37 o   24.280   1.2530   22.220   1.9990   26.350   1.5130 -4.132000 2.507000 
1 1 1   34   13   38 o   41.930   0.7241   42.890   1.0620   40.970   0.9846 1.919000 1.448000 
1 1 1   34   13   39 o   24.470   1.1790   24.820   1.7170   24.130   1.6170 0.6885000 2.359000 
1 1 1   34   13   40 o   20.350   1.4740   22.550   1.8060   18.150   2.3290 4.400000 2.947000 
1 1 1   34   13   41 o   11.580   2.1990   10.490   3.2910   12.660   2.9190 -2.176000 4.399000 
1 1 1   34   13   42 o   31.940   0.8726   30.580   1.3330   33.300   1.1270 -2.727000 1.745000 
1 1 1   34   13   43 o   26.840   1.3490   25.800   2.2640   27.870   1.4670 -2.068000 2.698000 
1 1 1   34   13   44 o   10.490   2.1820   10.200   3.1230   10.770   3.0480 -0.5708000 4.364000 
1 1 1   34   13   45 o   12.980   2.0650   15.490   2.6420   10.470   3.1750 5.025000 4.130000 
1 1 1   34   13   46 o   6.2720   2.0130   6.9790   3.0690   5.5650   2.6060 1.414000 4.026000 
1 1 1   34   13   47 o   11.610   2.2020   12.310   3.2200   10.900   3.0060 1.416000 4.405000 
1 1 1   34   13   48 o   6.5800   2.0180   8.0210   3.2160   5.1390   2.4400 2.883000 4.037000 
1 1 1   34   13   49 o   12.140   2.1040   10.560   3.2790   13.720   2.6390 -3.158000 4.209000 
1 1 1   34   13   50 o   9.3020   2.1780   7.3820   3.1880   11.220   2.9690 -3.840000 4.356000 
1 1 1   34   13   51 o   10.910   2.8000   11.200   3.5380   10.620   4.3400 0.5808000 5.600000 
1 1 1   34   14    0 f   38.960   1.0010   38.960   1.0010   38.960   1.0010 0.000000 0.000000 
1 1 1   34   14    1 o   54.130   0.5839   54.780   0.8139   53.470   0.8374 1.308000 1.168000 
1 1 1   34   14    2 o   44.630   0.6491   44.920   0.9163   44.330   0.9196 0.5972000 1.298000 
1 1 1   34   14    3 f   37.420   0.7375   37.560   1.0560   37.280   1.0300 0.2782000 1.475000 
1 1 1   34   14    4 o   72.210   0.5330   72.010   0.7592   72.400   0.7483 -0.3891000 1.066000 
1 1 1   34   14    5 o   76.110   0.5374   75.940   0.7655   76.270   0.7543 -0.3269000 1.075000 
1 1 1   34   14    6 o   90.390   0.5431   90.060   0.7608   90.730   0.7752 -0.6643000 1.086000 
1 1 1   34   14    7 o   64.330   0.5420   64.230   0.7624   64.440   0.7706 -0.2084000 1.084000 
1 1 1   34   14    8 o   38.230   0.7278   39.240   1.0250   37.230   1.0340 2.008000 1.456000 
1 1 1   34   14    9 f   29.200   0.8976   29.280   1.2460   29.120   1.2920 0.1589000 1.795000 
1 1 1   34   14   10 o   35.780   0.7558   35.690   1.0600   35.860   1.0780 -0.1722000 1.512000 
1 1 1   34   14   11 o   43.130   0.6242   43.010   0.9253   43.250   0.8381 -0.2370000 1.248000 
1 1 1   34   14   12 o   18.250   1.3790   16.040   2.3150   20.450   1.5010 -4.416000 2.759000 
1 1 1   34   14   13 o   22.780   1.1920   22.170   1.6160   23.380   1.7530 -1.211000 2.384000 
1 1 1   34   14   14 o   49.300   0.6129   49.980   0.8475   48.620   0.8856 1.354000 1.226000 
1 1 1   34   14   15 o   14.800   1.8490   17.690   2.0440   11.910   3.0820 5.780000 3.698000 
1 1 1   34   14   16 o  106.400   0.5763  106.400   0.8106  106.400   0.8194 0.3298000E-01 1.153000 
1 1 1   34   14   17 o   22.260   1.1650   22.210   1.6140   22.320   1.6810 -0.1108000 2.331000 
1 1 1   34   14   18 o   14.710   1.7860   15.710   2.3740   13.710   2.6700 1.999000 3.573000 
1 1 1   34   14   19 o   75.810   0.5274   76.550   0.7379   75.060   0.7537 1.487000 1.055000 
1 1 1   34   14   20 o   67.120   0.5361   66.170   0.7346   68.070   0.7809 -1.900000 1.072000 
1 1 1   34   14   21 o   11.400   2.0610   14.180   2.4910   8.6190   3.2830 5.559000 4.122000 
1 1 1   34   14   22 o   58.870   0.6260   58.870   0.9577   58.870   0.8063 -0.7336000E-02 1.252000 
1 1 1   34   14   23 o   39.540   0.8183   39.240   1.2300   39.840   1.0800 -0.6045000 1.637000 
1 1 1   34   14   24 o   46.010   0.7387   45.800   1.1420   46.220   0.9370 -0.4239000 1.477000 
1 1 1   34   14   25 o   31.290   0.9756   30.910   1.5080   31.680   1.2390 -0.7658000 1.951000 
1 1 1   34   14   26 o   7.5900   2.2760   8.9190   3.5520   6.2620   2.8460 2.657000 4.552000 
1 1 1   34   14   27 o   5.9310   1.9460   6.3180   2.8650   5.5450   2.6330 0.7727000 3.891000 
1 1 1   34   14   28 o   36.940   0.8421   37.190   1.2010   36.690   1.1810 0.5011000 1.684000 
1 1 1   34   14   29 o   30.830   0.9654   29.710   1.4680   31.950   1.2540 -2.236000 1.931000 
1 1 1   34   14   30 o   13.540   2.1770   13.130   3.2940   13.960   2.8460 -0.8276000 4.354000 
1 1 1   34   14   31 o   18.280   1.6410   17.760   2.4770   18.800   2.1540 -1.037000 3.283000 
1 1 1   34   14   32 o   38.250   0.8337   39.770   1.1750   36.730   1.1840 3.041000 1.667000 
1 1 1   34   14   33 f   39.350   0.8134   39.030   1.1730   39.660   1.1280 -0.6317000 1.627000 
1 1 1   34   14   34 o   8.5480   2.3490   9.4160   3.4500   7.6800   3.1890 1.735000 4.698000 
1 1 1   34   14   35 o   20.890   1.5680   19.290   2.2410   22.490   2.1950 -3.203000 3.137000 
1 1 1   34   14   36 o   50.810   0.7319   49.590   0.9822   52.020   1.0850 -2.423000 1.464000 
1 1 1   34   14   37 o   20.780   1.3670   20.590   2.0430   20.980   1.8180 -0.3901000 2.735000 
1 1 1   34   14   38 o   26.770   1.0830   25.860   1.6760   27.690   1.3730 -1.837000 2.166000 
1 1 1   34   14   39 o   28.020   0.9907   29.710   1.3740   26.330   1.4270 3.379000 1.981000 
1 1 1   34   14   40 o   7.1830   2.0340   5.1760   2.4990   9.1910   3.2110 -4.015000 4.068000 
1 1 1   34   14   41 o   19.660   1.5460   19.550   2.4870   19.770   1.8390 -0.2207000 3.093000 
1 1 1   34   14   42 o   22.940   1.1830   22.520   1.7780   23.360   1.5600 -0.8386000 2.366000 
1 1 1   34   14   43 o   28.760   0.9005   26.560   1.4080   30.950   1.1230 -4.394000 1.801000 
1 1 1   34   14   44 o   27.550   0.9921   24.930   1.5640   30.160   1.2220 -5.235000 1.984000 
1 1 1   34   14   45 o   12.620   2.1240   13.520   2.9370   11.730   3.0690 1.790000 4.248000 
1 1 1   34   14   46 o   15.530   2.4180   14.490   4.2620   16.560   2.2870 -2.069000 4.837000 
1 1 1   34   14   47 o   6.7450   2.0630   7.2540   3.0750   6.2360   2.7500 1.018000 4.125000 
1 1 1   34   14   48 o   9.5850   2.3260   9.2200   3.5000   9.9500   3.0660 -0.7300000 4.653000 
1 1 1   34   14   49 o   8.4060   2.3180   8.9560   3.4980   7.8560   3.0420 1.099000 4.636000 
1 1 1   34   14   50 o   15.970   1.8250   15.810   2.9170   16.130   2.1930 -0.3261000 3.649000 
1 1 1   34   15    0 o   56.690   0.8034   56.690   0.8034   56.690   0.8034 0.000000 0.000000 
1 1 1   34   15    1 o   69.060   0.5351   69.630   0.7590   68.480   0.7545 1.159000 1.070000 
1 1 1   34   15    2 o   64.080   0.5427   63.900   0.7847   64.260   0.7499 -0.3642000 1.085000 
1 1 1   34   15    3 o   50.160   0.5630   49.650   0.8504   50.680   0.7382 -1.027000 1.126000 
1 1 1   34   15    4 o   60.750   0.5650   60.760   0.7782   60.750   0.8194 0.6775000E-02 1.130000 
1 1 1   34   15    5 o   51.790   0.6064   51.180   0.8310   52.390   0.8835 -1.211000 1.213000 
1 1 1   34   15    6 o  100.900   0.5704  101.000   0.7977  100.800   0.8155 0.1996000 1.141000 
1 1 1   34   15    7 o   55.350   0.5713   54.910   0.7863   55.780   0.8289 -0.8741000 1.143000 
1 1 1   34   15    8 o   56.790   0.5613   56.450   0.7748   57.130   0.8124 -0.6782000 1.123000 
1 1 1   34   15    9 o   35.670   0.7720   34.770   1.0540   36.560   1.1290 -1.799000 1.544000 
1 1 1   34   15   10 f   20.980   1.2860   24.000   1.4510   17.960   2.1230 6.035000 2.572000 
1 1 1   34   15   11 o   34.430   0.7777   34.660   1.0260   34.200   1.1690 0.4652000 1.555000 
1 1 1   34   15   12 o   11.520   2.1270   9.7830   3.1160   13.260   2.8950 -3.473000 4.254000 
1 1 1   34   15   13 f   47.340   0.6876   47.910   1.0270   46.770   0.9151 1.136000 1.375000 
1 1 1   34   15   14 o   32.380   0.8878   32.080   1.3470   32.680   1.1570 -0.6027000 1.776000 
1 1 1   34   15   15 o   42.640   0.7480   42.760   1.1360   42.530   0.9730 0.2327000 1.496000 
1 1 1   34   15   16 o   36.250   0.8292   36.760   1.2290   35.730   1.1140 1.028000 1.658000 
1 1 1   34   15   17 o   13.610   2.0490   13.660   3.0750   13.550   2.7080 0.1102000 4.097000 
1 1 1   34   15   18 o   53.840   0.5904   53.500   0.8482   54.180   0.8215 -0.6804000 1.181000 
1 1 1   34   15   19 o   46.280   0.7867   46.070   0.9209   46.480   1.2760 -0.4092000 1.573000 
1 1 1   34   15   20 o   26.080   1.1640   26.930   1.6900   25.220   1.6010 1.708000 2.328000 
1 1 1   34   15   21 o   6.7980   2.0910   6.5750   2.9240   7.0220   2.9910 -0.4467000 4.183000 
1 1 1   34   15   22 o   9.6110   2.1740   12.390   3.1780   6.8340   2.9680 5.555000 4.349000 
1 1 1   34   15   23 o   29.070   0.9886   28.370   1.4500   29.780   1.3440 -1.412000 1.977000 
1 1 1   34   15   24 o   52.430   0.6278   52.520   0.9129   52.330   0.8620 0.1892000 1.256000 
1 1 1   34   15   25 o   12.010   2.3000   12.980   3.2350   11.040   3.2720 1.941000 4.601000 
1 1 1   34   15   26 o   16.730   1.8240   19.260   2.1850   14.190   2.9210 5.076000 3.648000 
1 1 1   34   15   27 o   29.910   1.0130   28.920   1.5040   30.890   1.3590 -1.968000 2.027000 
1 1 1   34   15   28 o   43.400   0.7273   42.860   1.0590   43.940   0.9969 -1.077000 1.455000 
1 1 1   34   15   29 o   38.190   0.8156   39.380   1.1940   37.000   1.1120 2.375000 1.631000 
1 1 1   34   15   30 o   19.050   1.6460   16.280   2.7370   21.810   1.8300 -5.531000 3.292000 
1 1 1   34   15   31 o   46.820   0.7020   46.840   1.0180   46.810   0.9670 0.3001000E-01 1.404000 
1 1 1   34   15   32 o   9.0320   2.3100   11.130   3.4880   6.9360   3.0290 4.193000 4.619000 
1 1 1   34   15   33 o   46.080   0.7321   46.850   1.0770   45.310   0.9918 1.544000 1.464000 
1 1 1   34   15   34 o   29.640   1.1240   28.470   1.6030   30.820   1.5760 -2.350000 2.248000 
1 1 1   34   15   35 o   16.890   2.1000   22.170   2.2460   11.610   3.5490 10.56000 4.200000 
1 1 1   34   15   36 o   40.610   0.7884   40.960   1.1430   40.250   1.0860 0.7081000 1.577000 
1 1 1   34   15   37 o   34.430   0.8663   35.230   1.2420   33.630   1.2080 1.604000 1.733000 
1 1 1   34   15   38 o   51.900   0.6375   51.340   0.9206   52.470   0.8820 -1.133000 1.275000 
1 1 1   34   15   39 o   19.130   1.7580   15.440   3.1080   22.830   1.6430 -7.386000 3.516000 
1 1 1   34   15   40 o   29.030   1.0110   26.940   1.5640   31.110   1.2820 -4.166000 2.022000 
1 1 1   34   15   41 o   20.910   1.3680   18.000   2.2550   23.820   1.5500 -5.817000 2.737000 
1 1 1   34   15   42 o   35.710   0.8457   36.730   1.1470   34.690   1.2430 2.042000 1.691000 
1 1 1   34   15   43 o   23.820   1.1000   24.260   1.6180   23.370   1.4910 0.8923000 2.200000 
1 1 1   34   15   44 o   11.410   2.2350   10.930   3.3030   11.880   3.0120 -0.9477000 4.471000 
1 1 1   34   15   45 o   15.510   2.2360   14.400   3.3990   16.620   2.9060 -2.224000 4.472000 
1 1 1   34   15   46 o   11.710   2.3070   8.5270   3.5540   14.880   2.9410 -6.356000 4.613000 
1 1 1   34   15   47 o   15.830   1.8460   18.220   2.6140   13.440   2.6080 4.780000 3.692000 
1 1 1   34   15   48 o   8.0870   2.2360   10.250   3.5900   5.9230   2.6680 4.328000 4.473000 
1 1 1   34   15   49 o   11.070   2.3140   10.780   3.5210   11.370   3.0030 -0.5852000 4.628000 
1 1 1   34   15   50 o   12.270   1.9980   14.510   2.4670   10.020   3.1430 4.491000 3.996000 
1 1 1   34   16    0 o   41.350   1.0540   41.350   1.0540   41.350   1.0540 0.000000 0.000000 
1 1 1   34   16    1 o   74.000   0.5533   74.140   0.7940   73.860   0.7709 0.2866000 1.107000 
1 1 1   34   16    2 o   9.3220   2.3050   8.0870   3.1910   10.560   3.3270 -2.471000 4.610000 
1 1 1   34   16    3 o   37.620   0.8110   37.320   1.1350   37.930   1.1590 -0.6156000 1.622000 
1 1 1   34   16    4 o   14.350   1.9780   15.840   2.4580   12.850   3.0990 2.993000 3.956000 
1 1 1   34   16    5 o   62.390   0.5824   61.550   0.8447   63.240   0.8019 -1.685000 1.165000 
1 1 1   34   16    6 o  100.600   0.5773   99.940   0.8233  101.300   0.8096 -1.364000 1.155000 
1 1 1   34   16    7 f   50.260   0.6303   50.860   0.9006   49.660   0.8820 1.203000 1.261000 
1 1 1   34   16    8 o   48.040   0.6608   49.240   0.9477   46.850   0.9212 2.391000 1.322000 
1 1 1   34   16    9 o   35.580   0.9311   37.960   1.3230   33.190   1.3100 4.774000 1.862000 
1 1 1   34   16   10 o   28.100   0.9629   27.670   1.3680   28.540   1.3560 -0.8691000 1.926000 
1 1 1   34   16   11 o   27.880   0.9647   28.900   1.3200   26.870   1.4080 2.033000 1.929000 
1 1 1   34   16   12 o   23.330   1.1960   22.950   1.7510   23.710   1.6310 -0.7599000 2.393000 
1 1 1   34   16   13 o   22.710   1.2330   21.550   1.9080   23.870   1.5620 -2.319000 2.466000 
1 1 1   34   16   14 o   22.170   1.2360   22.830   1.7850   21.510   1.7110 1.316000 2.472000 
1 1 1   34   16   15 o   40.500   0.7092   41.850   0.9950   39.160   1.0110 2.692000 1.418000 
1 1 1   34   16   16 o   44.180   0.7340   43.360   1.0090   44.990   1.0660 -1.631000 1.468000 
1 1 1   34   16   17 f   43.830   0.7797   44.140   1.1210   43.530   1.0840 0.6051000 1.559000 
1 1 1   34   16   18 o   38.210   0.7442   37.580   1.1160   38.830   0.9845 -1.243000 1.488000 
1 1 1   34   16   19 o   52.860   0.6082   53.760   0.8614   51.960   0.8590 1.796000 1.216000 
1 1 1   34   16   20 f   19.420   1.3740   19.300   1.9340   19.540   1.9520 -0.2386000 2.748000 
1 1 1   34   16   21 o   43.000   0.7080   43.490   0.9846   42.510   1.0180 0.9709000 1.416000 
1 1 1   34   16   22 o   42.110   0.7236   42.940   1.0380   41.290   1.0080 1.650000 1.447000 
1 1 1   34   16   23 o   18.130   1.5890   19.080   2.1960   17.190   2.2980 1.886000 3.178000 
1 1 1   34   16   24 o   16.050   1.8140   17.110   2.4540   14.990   2.6730 2.121000 3.629000 
1 1 1   34   16   25 o   48.140   0.6711   49.060   0.9513   47.220   0.9468 1.831000 1.342000 
1 1 1   34   16   26 o   24.420   1.1750   24.230   1.7460   24.610   1.5740 -0.3842000 2.351000 
1 1 1   34   16   27 o   13.480   2.2140   13.930   3.0980   13.030   3.1640 0.9030000 4.429000 
1 1 1   34   16   28 o   38.210   0.8417   37.210   1.2600   39.210   1.1170 -1.994000 1.683000 
1 1 1   34   16   29 o   52.670   0.6480   52.320   0.9543   53.010   0.8768 -0.6940000 1.296000 
1 1 1   34   16   30 o   35.360   0.8922   33.670   1.3510   37.050   1.1650 -3.382000 1.784000 
1 1 1   34   16   31 o   47.430   0.7062   46.970   1.0480   47.900   0.9465 -0.9335000 1.412000 
1 1 1   34   16   32 o   30.620   0.9790   30.980   1.4300   30.250   1.3370 0.7384000 1.958000 
1 1 1   34   16   33 o   42.420   0.7503   43.130   1.0780   41.720   1.0440 1.412000 1.501000 
1 1 1   34   16   34 o   31.370   0.9730   30.530   1.4640   32.210   1.2820 -1.684000 1.946000 
1 1 1   34   16   35 o   21.280   1.5950   20.670   2.3970   21.880   2.1050 -1.208000 3.190000 
1 1 1   34   16   36 o   59.150   0.6030   58.960   0.8677   59.340   0.8376 -0.3805000 1.206000 
1 1 1   34   16   37 o   43.760   0.6908   43.570   1.0220   43.950   0.9293 -0.3764000 1.382000 
1 1 1   34   16   38 o   28.690   1.0580   29.000   1.6090   28.380   1.3740 0.6187000 2.116000 
1 1 1   34   16   39 o   10.580   2.1790   7.8590   3.1970   13.310   2.9610 -5.446000 4.358000 
1 1 1   34   16   40 o   24.280   1.2110   25.610   1.8160   22.950   1.6010 2.663000 2.421000 
1 1 1   34   16   41 o   27.480   0.9829   28.380   1.4040   26.580   1.3760 1.796000 1.966000 
1 1 1   34   16   42 o   27.900   0.9922   27.300   1.5270   28.500   1.2680 -1.198000 1.984000 
1 1 1   34   16   43 o   19.180   1.3850   18.840   2.1060   19.510   1.8000 -0.6778000 2.770000 
1 1 1   34   16   44 o   7.6090   2.1850   7.3810   3.0930   7.8370   3.0870 -0.4562000 4.370000 
1 1 1   34   16   45 o   12.830   2.5520   9.8280   4.0370   15.830   3.1220 -6.007000 5.104000 
1 1 1   34   16   46 o   13.170   2.2690   10.900   3.8570   15.430   2.3910 -4.536000 4.538000 
1 1 1   34   16   47 o   8.6540   2.3320   8.7730   3.4860   8.5350   3.0980 0.2383000 4.664000 
1 1 1   34   16   48 o   9.1230   2.1440   10.650   3.0280   7.5920   3.0370 3.062000 4.289000 
1 1 1   34   16   49 o   8.3020   2.1640   7.1730   2.9340   9.4310   3.1810 -2.259000 4.327000 
1 1 1   34   17    0 o   4.7950   2.3590   4.7950   2.3590   4.7950   2.3590 0.000000 0.000000 
1 1 1   34   17    1 o   8.0510   2.1840   6.0360   2.8120   10.070   3.3420 -4.031000 4.368000 
1 1 1   34   17    2 o   9.8420   2.3170   8.7180   3.2300   10.970   3.3240 -2.248000 4.635000 
1 1 1   34   17    3 o   32.460   0.9196   31.180   1.3400   33.740   1.2590 -2.565000 1.839000 
1 1 1   34   17    4 o   12.170   2.2050   9.9570   3.3320   14.370   2.8890 -4.417000 4.410000 
1 1 1   34   17    5 o   11.070   2.3170   9.5690   3.4110   12.580   3.1350 -3.010000 4.633000 
1 1 1   34   17    6 o   74.810   0.6413   75.780   0.9268   73.830   0.8866 1.957000 1.283000 
1 1 1   34   17    7 o   50.480   0.7324   51.190   1.0400   49.760   1.0320 1.435000 1.465000 
1 1 1   34   17    8 o   26.120   1.0920   25.520   1.6560   26.730   1.4250 -1.216000 2.185000 
1 1 1   34   17    9 o   29.800   0.9684   29.440   1.4150   30.170   1.3220 -0.7359000 1.937000 
1 1 1   34   17   10 o   17.200   1.6050   18.070   2.1000   16.340   2.4270 1.733000 3.210000 
1 1 1   34   17   11 o   24.320   1.1410   26.320   1.5080   22.320   1.7120 3.999000 2.281000 
1 1 1   34   17   12 o   7.9740   2.2530   7.8360   3.2180   8.1120   3.1550 -0.2753000 4.506000 
1 1 1   34   17   13 o   53.540   0.6759   53.490   1.0400   53.590   0.8637 -0.9969000E-01 1.352000 
1 1 1   34   17   14 o   22.100   1.3610   22.560   1.8090   21.640   2.0350 0.9269000 2.722000 
1 1 1   34   17   15 o   60.690   0.6017   61.570   0.7970   59.820   0.9018 1.755000 1.203000 
1 1 1   34   17   16 o   38.610   0.7653   39.110   1.0860   38.110   1.0780 0.9991000 1.531000 
1 1 1   34   17   17 o   50.170   0.6904   49.530   1.0680   50.800   0.8756 -1.266000 1.381000 
1 1 1   34   17   18 o   50.970   0.6076   50.770   0.8999   51.160   0.8167 -0.3965000 1.215000 
1 1 1   34   17   19 o   31.560   0.9056   31.410   1.3250   31.710   1.2350 -0.3051000 1.811000 
1 1 1   34   17   20 o   23.280   1.2230   26.080   1.5290   20.470   1.9080 5.611000 2.445000 
1 1 1   34   17   21 o   73.550   0.5541   73.350   0.7750   73.750   0.7921 -0.3998000 1.108000 
1 1 1   34   17   22 f   23.170   1.2150   22.630   1.8170   23.720   1.6130 -1.092000 2.429000 
1 1 1   34   17   23 o   39.860   0.7824   39.810   1.1300   39.900   1.0830 -0.8504000E-01 1.565000 
1 1 1   34   17   24 o   26.620   1.0930   24.980   1.6400   28.260   1.4470 -3.277000 2.187000 
1 1 1   34   17   25 o   47.910   0.6693   47.430   1.0000   48.400   0.8897 -0.9691000 1.339000 
1 1 1   34   17   26 o   20.540   1.4630   19.230   2.2740   21.850   1.8420 -2.621000 2.926000 
1 1 1   34   17   27 o   29.760   1.0260   30.180   1.5190   29.340   1.3780 0.8418000 2.051000 
1 1 1   34   17   28 o   28.450   1.0920   28.590   1.5610   28.300   1.5280 0.2877000 2.184000 
1 1 1   34   17   29 o   37.230   0.8376   36.560   1.2510   37.900   1.1140 -1.342000 1.675000 
1 1 1   34   17   30 o   34.230   0.8905   33.320   1.3330   35.140   1.1810 -1.819000 1.781000 
1 1 1   34   17   31 o   61.170   0.6072   61.490   0.8703   60.840   0.8470 0.6478000 1.214000 
1 1 1   34   17   32 o   7.9970   2.3030   8.0640   3.2890   7.9300   3.2240 0.1340000 4.606000 
1 1 1   34   17   33 o   6.3280   2.0350   6.2620   2.8680   6.3940   2.8870 -0.1317000 4.070000 
1 1 1   34   17   34 o   46.990   0.7597   45.310   1.0690   48.670   1.0800 -3.361000 1.519000 
1 1 1   34   17   35 o   44.240   0.7312   44.200   1.0820   44.280   0.9839 -0.7621000E-01 1.462000 
1 1 1   34   17   36 o   57.620   0.6168   57.540   0.9099   57.700   0.8330 -0.1553000 1.234000 
1 1 1   34   17   37 f   21.010   1.4010   19.860   2.1700   22.150   1.7730 -2.295000 2.802000 
1 1 1   34   17   38 o   19.940   1.7130   18.030   2.7770   21.860   2.0060 -3.826000 3.426000 
1 1 1   34   17   39 o   10.180   2.3250   10.190   3.3840   10.160   3.1900 0.3421000E-01 4.651000 
1 1 1   34   17   40 o   17.680   1.6180   16.950   2.4910   18.410   2.0640 -1.456000 3.235000 
1 1 1   34   17   41 o   36.730   0.8603   37.410   1.3720   36.050   1.0380 1.356000 1.721000 
1 1 1   34   17   42 o   11.740   1.9390   7.7890   3.1770   15.700   2.2250 -7.907000 3.879000 
1 1 1   34   17   43 o   16.210   1.9010   14.420   3.2360   17.990   1.9950 -3.562000 3.802000 
1 1 1   34   17   44 o   17.250   2.1350   17.350   3.6260   17.150   2.2540 0.1943000 4.269000 
1 1 1   34   17   45 o   10.870   2.7040   11.810   4.2850   9.9250   3.3000 1.881000 5.409000 
1 1 1   34   17   46 o   6.9390   2.0850   7.2660   3.0180   6.6130   2.8760 0.6535000 4.169000 
1 1 1   34   17   47 o   12.270   2.0660   12.690   2.8580   11.860   2.9830 0.8266000 4.131000 
1 1 1   34   17   48 o   8.6250   2.1970   7.6230   3.0040   9.6280   3.2060 -2.004000 4.393000 
1 1 1   34   17   49 o   7.0910   2.0770   8.1190   3.1090   6.0630   2.7560 2.056000 4.155000 
1 1 1   34   18    0 o   56.400   0.9964   56.400   0.9964   56.400   0.9964 0.000000 0.000000 
1 1 1   34   18    1 o   70.750   0.7247   72.580   1.1330   68.920   0.9038 3.658000 1.449000 
1 1 1   34   18    2 o   50.850   0.7941   51.190   1.1670   50.520   1.0770 0.6774000 1.588000 
1 1 1   34   18    3 o   65.820   0.8258   54.610   1.2370   77.040   1.0950 -22.43000 1.652000 
1 1 1   34   18    4 o   50.210   0.7075   48.330   1.0900   52.090   0.9020 -3.760000 1.415000 
1 1 1   34   18    5 o   55.080   0.6118   55.220   0.8789   54.940   0.8515 0.2746000 1.224000 
1 1 1   34   18    6 o   34.540   0.8539   34.150   1.2630   34.930   1.1500 -0.7814000 1.708000 
1 1 1   34   18    7 o   10.920   2.3260   11.630   3.2750   10.220   3.3050 1.402000 4.652000 
1 1 1   34   18    8 o   53.450   0.6129   53.420   0.8913   53.480   0.8415 -0.5937000E-01 1.226000 
1 1 1   34   18    9 o   9.7790   2.2510   7.8730   3.1810   11.690   3.1870 -3.813000 4.503000 
1 1 1   34   18   10 o   34.170   0.8373   33.240   1.2160   35.110   1.1510 -1.861000 1.675000 
1 1 1   34   18   11 o   23.520   1.3450   20.140   2.3130   26.890   1.3730 -6.745000 2.690000 
1 1 1   34   18   12 o   6.4610   2.0050   5.0980   2.4800   7.8230   3.1520 -2.725000 4.011000 
1 1 1   34   18   13 o   31.010   0.9417   31.540   1.3290   30.490   1.3340 1.051000 1.883000 
1 1 1   34   18   14 f   51.500   0.9347   49.360   1.3960   53.640   1.2430 -4.281000 1.869000 
1 1 1   34   18   15 o   59.400   0.5839   58.980   0.8471   59.810   0.8038 -0.8236000 1.168000 
1 1 1   34   18   16 o   26.080   1.0760   25.550   1.5900   26.600   1.4500 -1.046000 2.152000 
1 1 1   34   18   17 f   8.1340   2.2090   9.6720   3.3190   6.5960   2.9150 3.076000 4.418000 
1 1 1   34   18   18 o   53.110   0.6004   53.100   0.8720   53.110   0.8256 -0.6672000E-02 1.201000 
1 1 1   34   18   19 o   43.010   0.6933   41.510   0.9815   44.500   0.9794 -2.986000 1.387000 
1 1 1   34   18   20 o   28.270   1.0130   26.910   1.5370   29.620   1.3210 -2.705000 2.026000 
1 1 1   34   18   21 o   34.220   0.8588   34.860   1.1740   33.580   1.2540 1.275000 1.718000 
1 1 1   34   18   22 o   27.650   1.0790   26.070   1.6820   29.220   1.3530 -3.154000 2.159000 
1 1 1   34   18   23 o   46.160   0.7425   46.030   1.0110   46.290   1.0880 -0.2692000 1.485000 
1 1 1   34   18   24 o   25.910   1.1500   28.090   1.4880   23.740   1.7540 4.343000 2.300000 
1 1 1   34   18   25 o   31.170   0.9715   31.900   1.4190   30.440   1.3270 1.464000 1.943000 
1 1 1   34   18   26 o   34.480   0.9127   33.720   1.3690   35.240   1.2070 -1.520000 1.825000 
1 1 1   34   18   27 o   16.630   2.0870   19.000   2.4360   14.270   3.3900 4.733000 4.174000 
1 1 1   34   18   28 o   22.990   1.3020   22.440   1.9460   23.540   1.7310 -1.094000 2.604000 
1 1 1   34   18   29 o   44.990   0.7132   44.930   1.0380   45.040   0.9781 -0.1104000 1.426000 
1 1 1   34   18   30 o   29.580   1.0280   27.450   1.5640   31.700   1.3330 -4.257000 2.055000 
1 1 1   34   18   31 o   27.500   1.0790   29.230   1.4410   25.770   1.6060 3.463000 2.158000 
1 1 1   34   18   32 o   32.070   0.9592   32.570   1.3580   31.560   1.3550 1.009000 1.918000 
1 1 1   34   18   33 o   29.740   1.1710   34.450   1.4590   25.030   1.8330 9.421000 2.342000 
1 1 1   34   18   34 o   66.430   0.5816   65.760   0.8312   67.110   0.8137 -1.350000 1.163000 
1 1 1   34   18   35 o   39.640   0.7786   39.780   1.1160   39.510   1.0860 0.2707000 1.557000 
1 1 1   34   18   36 o   32.870   0.9076   33.820   1.2810   31.920   1.2860 1.901000 1.815000 
1 1 1   34   18   37 o   14.840   1.9530   15.540   2.7140   14.130   2.8080 1.407000 3.905000 
1 1 1   34   18   38 o   6.0350   1.9930   7.2570   3.2180   4.8130   2.3540 2.444000 3.987000 
1 1 1   34   18   39 o   12.720   2.1960   10.900   3.4700   14.550   2.6910 -3.649000 4.391000 
1 1 1   34   18   40 o   10.310   2.2890   9.5950   3.3590   11.030   3.1110 -1.431000 4.578000 
1 1 1   34   18   41 o   40.870   0.8139   39.190   1.3370   42.540   0.9281 -3.350000 1.628000 
1 1 1   34   18   42 o   15.310   1.8920   14.670   3.0280   15.950   2.2690 -1.282000 3.784000 
1 1 1   34   18   43 o   6.1800   2.0190   6.4400   2.9850   5.9210   2.7180 0.5183000 4.037000 
1 1 1   34   18   44 o   13.480   2.1570   9.4540   3.5960   17.500   2.3830 -8.046000 4.314000 
1 1 1   34   18   45 o   13.350   1.7760   6.1090   2.8130   20.590   2.1670 -14.48000 3.551000 
1 1 1   34   18   46 o   7.1510   2.1270   6.3370   2.8470   7.9650   3.1610 -1.629000 4.254000 
1 1 1   34   18   47 o   19.220   1.3650   17.990   2.0010   20.440   1.8550 -2.450000 2.729000 
1 1 1   34   18   48 o   10.260   2.2340   10.700   3.1100   9.8150   3.2080 0.8836000 4.469000 
1 1 1   34   18   49 o   10.940   2.1780   8.3650   3.3830   13.520   2.7450 -5.156000 4.357000 
1 1 1   34   19    0 o   36.750   1.1960   36.750   1.1960   36.750   1.1960 0.000000 0.000000 
1 1 1   34   19    1 o   75.120   0.5522   75.110   0.7780   75.120   0.7840 -0.5676000E-02 1.104000 
1 1 1   34   19    2 o   68.960   0.5648   68.070   0.8093   69.850   0.7879 -1.778000 1.130000 
1 1 1   34   19    3 o   32.690   0.8973   33.560   1.2140   31.820   1.3210 1.748000 1.795000 
1 1 1   34   19    4 o   14.110   2.0230   10.420   3.3840   17.790   2.2170 -7.373000 4.045000 
1 1 1   34   19    5 o   50.470   0.6373   50.640   0.9021   50.300   0.9003 0.3376000 1.275000 
1 1 1   34   19    6 o   39.760   0.7459   40.340   1.0860   39.180   1.0230 1.159000 1.492000 
1 1 1   34   19    7 o   43.330   0.6959   42.350   0.9937   44.310   0.9745 -1.961000 1.392000 
1 1 1   34   19    8 o   52.080   0.6169   51.750   0.8794   52.410   0.8654 -0.6648000 1.234000 
1 1 1   34   19    9 o   37.080   0.8039   36.930   1.1620   37.220   1.1110 -0.2865000 1.608000 
1 1 1   34   19   10 o   7.1970   2.0740   5.1910   2.5080   9.2030   3.3050 -4.012000 4.149000 
1 1 1   34   19   11 o   23.720   1.2150   23.900   1.7300   23.550   1.7060 0.3552000 2.429000 
1 1 1   34   19   12 o   12.870   2.2840   14.530   3.2530   11.210   3.2080 3.319000 4.569000 
1 1 1   34   19   13 o   43.250   0.7686   43.080   1.1580   43.420   1.0110 -0.3397000 1.537000 
1 1 1   34   19   14 o   20.090   1.4280   18.650   2.1710   21.520   1.8560 -2.872000 2.856000 
1 1 1   34   19   15 o   52.450   0.7293   50.130   1.0560   54.770   1.0060 -4.641000 1.459000 
1 1 1   34   19   16 o   36.420   0.8138   35.540   1.2090   37.310   1.0900 -1.776000 1.628000 
1 1 1   34   19   17 o   25.310   1.1180   25.530   1.6350   25.080   1.5260 0.4496000 2.237000 
1 1 1   34   19   18 o   36.410   0.8042   37.220   1.1670   35.610   1.1070 1.612000 1.608000 
1 1 1   34   19   19 o   28.480   1.0100   27.790   1.4640   29.180   1.3920 -1.390000 2.020000 
1 1 1   34   19   20 o   28.220   1.0090   28.800   1.4010   27.640   1.4510 1.156000 2.017000 
1 1 1   34   19   21 o   34.230   0.8410   34.630   1.1780   33.830   1.2010 0.8025000 1.682000 
1 1 1   34   19   22 o   17.600   1.8020   16.870   2.6800   18.340   2.4100 -1.467000 3.604000 
1 1 1   34   19   23 o   31.920   0.9469   31.850   1.3870   31.990   1.2890 -0.1372000 1.894000 
1 1 1   34   19   24 o   39.900   0.7813   40.990   1.0860   38.810   1.1230 2.175000 1.563000 
1 1 1   34   19   25 o   5.3790   1.8310   5.2270   2.5420   5.5320   2.6350 -0.3054000 3.661000 
1 1 1   34   19   26 o   23.110   1.4160   21.750   2.2760   24.470   1.6850 -2.724000 2.831000 
1 1 1   34   19   27 o   55.350   0.6441   55.920   0.9308   54.790   0.8906 1.128000 1.288000 
1 1 1   34   19   28 o   35.820   0.8709   37.100   1.2440   34.540   1.2190 2.559000 1.742000 
1 1 1   34   19   29 o   29.050   1.0630   29.310   1.5300   28.790   1.4760 0.5216000 2.126000 
1 1 1   34   19   30 o   25.970   1.1700   24.910   1.7680   27.040   1.5310 -2.127000 2.339000 
1 1 1   34   19   31 o   8.4560   2.2200   6.2200   2.8840   10.690   3.3750 -4.471000 4.440000 
1 1 1   34   19   32 o   27.450   1.2060   26.710   1.6590   28.190   1.7510 -1.481000 2.412000 
1 1 1   34   19   33 o   31.690   0.9844   30.430   1.4700   32.950   1.3090 -2.521000 1.969000 
1 1 1   34   19   34 o   66.260   0.5908   66.480   0.8584   66.040   0.8120 0.4439000 1.182000 
1 1 1   34   19   35 o   11.800   2.2190   9.6880   3.4170   13.910   2.8320 -4.219000 4.438000 
1 1 1   34   19   36 o   21.280   1.3610   23.000   1.7930   19.570   2.0490 3.431000 2.723000 
1 1 1   34   19   37 o   14.420   2.1410   15.330   2.7870   13.500   3.2500 1.833000 4.282000 
1 1 1   34   19   38 o   16.500   1.7760   18.430   2.2510   14.560   2.7490 3.868000 3.553000 
1 1 1   34   19   39 o   12.660   2.2530   14.880   3.1400   10.440   3.2310 4.439000 4.505000 
1 1 1   34   19   40 o   16.660   2.2410   15.850   3.7240   17.480   2.4960 -1.637000 4.483000 
1 1 1   34   19   41 o   10.490   2.3620   9.9560   3.5160   11.020   3.1540 -1.061000 4.723000 
1 1 1   34   19   42 o   17.940   1.4920   19.580   1.8680   16.310   2.3280 3.275000 2.985000 
1 1 1   34   19   43 o   7.8770   2.3060   9.6320   3.6570   6.1220   2.8090 3.510000 4.612000 
1 1 1   34   19   44 o   8.0410   2.3710   9.7310   3.6940   6.3510   2.9750 3.381000 4.743000 
1 1 1   34   19   45 o   13.190   2.1680   13.710   2.9930   12.670   3.1370 1.036000 4.336000 
1 1 1   34   19   46 o   9.6430   2.2680   11.120   3.2140   8.1680   3.2000 2.950000 4.535000 
1 1 1   34   19   47 o   9.0220   2.2490   9.1870   3.1930   8.8560   3.1690 0.3305000 4.499000 
1 1 1   34   19   48 o   10.080   2.2660   10.390   3.1900   9.7700   3.2180 0.6201000 4.532000 
1 1 1   34   20    0 o   46.620   0.9326   46.620   0.9326   46.620   0.9326 0.000000 0.000000 
1 1 1   34   20    1 o   20.020   1.4050   21.290   1.7830   18.760   2.1720 2.529000 2.810000 
1 1 1   34   20    2 o   63.150   0.5919   63.420   0.8369   62.870   0.8372 0.5468000 1.184000 
1 1 1   34   20    3 o   66.600   0.5744   65.870   0.8239   67.330   0.8004 -1.456000 1.149000 
1 1 1   34   20    4 o   33.470   0.8971   32.870   1.3190   34.080   1.2160 -1.214000 1.794000 
1 1 1   34   20    5 o   21.220   1.3340   20.030   1.9570   22.410   1.8150 -2.379000 2.669000 
1 1 1   34   20    6 o   45.730   0.7032   46.990   0.9692   44.470   1.0190 2.518000 1.406000 
1 1 1   34   20    7 o   99.210   0.5801   98.190   0.8151  100.200   0.8256 -2.041000 1.160000 
1 1 1   34   20    8 o   24.540   1.1830   23.530   1.7520   25.550   1.5900 -2.023000 2.366000 
1 1 1   34   20    9 o   42.500   0.7165   42.540   1.0290   42.460   0.9977 0.7904000E-01 1.433000 
1 1 1   34   20   10 o   57.910   0.6646   58.490   0.8566   57.330   1.0160 1.168000 1.329000 
1 1 1   34   20   11 o   89.760   0.6538   87.900   0.9186   91.630   0.9306 -3.724000 1.308000 
1 1 1   34   20   12 o   24.980   1.1310   24.680   1.6450   25.270   1.5540 -0.5872000 2.263000 
1 1 1   34   20   13 o   28.080   1.1490   29.200   1.5880   26.970   1.6610 2.232000 2.297000 
1 1 1   34   20   14 o   8.9910   2.3030   8.3990   3.2740   9.5830   3.2410 -1.185000 4.607000 
1 1 1   34   20   15 o   35.930   0.7988   35.920   1.1430   35.940   1.1160 -0.1804000E-01 1.598000 
1 1 1   34   20   16 o   11.340   2.2640   10.290   3.3410   12.390   3.0560 -2.102000 4.528000 
1 1 1   34   20   17 o   29.870   0.9400   30.320   1.3860   29.430   1.2700 0.8858000 1.880000 
1 1 1   34   20   18 o   10.630   2.2450   11.990   3.0670   9.2700   3.2800 2.722000 4.490000 
1 1 1   34   20   19 o   35.200   0.8424   34.300   1.2600   36.090   1.1190 -1.788000 1.685000 
1 1 1   34   20   20 o   58.570   0.5912   59.480   0.8089   57.660   0.8625 1.816000 1.182000 
1 1 1   34   20   21 f   28.920   1.0970   27.760   1.5740   30.070   1.5290 -2.310000 2.194000 
1 1 1   34   20   22 o   42.740   0.7622   43.410   1.0720   42.060   1.0840 1.357000 1.524000 
1 1 1   34   20   23 o   11.760   2.3300   12.140   3.3360   11.370   3.2530 0.7769000 4.659000 
1 1 1   34   20   24 o   40.990   0.8607   42.520   1.1290   39.470   1.2990 3.045000 1.721000 
1 1 1   34   20   25 o   18.630   1.9890   17.960   2.8190   19.300   2.8060 -1.336000 3.978000 
1 1 1   34   20   26 o   20.880   1.3920   21.130   1.9660   20.630   1.9700 0.4969000 2.783000 
1 1 1   34   20   27 o   70.700   0.5860   71.000   0.8606   70.390   0.7957 0.6127000 1.172000 
1 1 1   34   20   28 o   11.330   2.4480   10.900   3.5800   11.750   3.3400 -0.8518000 4.896000 
1 1 1   34   20   29 o   37.420   0.8584   38.320   1.2070   36.520   1.2210 1.805000 1.717000 
1 1 1   34   20   30 o   46.840   0.6968   46.310   0.9971   47.370   0.9737 -1.053000 1.394000 
1 1 1   34   20   31 o   11.310   2.4140   12.530   3.3590   10.100   3.4680 2.430000 4.828000 
1 1 1   34   20   32 o   31.190   1.0050   31.290   1.4430   31.100   1.4010 0.1934000 2.011000 
1 1 1   34   20   33 o   51.410   0.6565   51.350   0.9479   51.480   0.9084 -0.1271000 1.313000 
1 1 1   34   20   34 o   29.160   1.0140   30.460   1.4230   27.860   1.4450 2.603000 2.028000 
1 1 1   34   20   35 o   9.4980   2.3540   9.1880   3.3640   9.8090   3.2930 -0.6213000 4.707000 
1 1 1   34   20   36 o   35.660   0.9964   36.170   1.4510   35.140   1.3660 1.034000 1.993000 
1 1 1   34   20   37 o   24.690   1.2760   24.700   1.9760   24.680   1.6150 0.1593000E-01 2.552000 
1 1 1   34   20   38 o   7.4810   2.2580   7.8320   3.3170   7.1290   3.0640 0.7027000 4.515000 
1 1 1   34   20   39 o   26.280   1.3250   28.430   2.0980   24.130   1.6190 4.302000 2.650000 
1 1 1   34   20   40 o   12.190   2.2080   14.540   3.0600   9.8380   3.1830 4.697000 4.415000 
1 1 1   34   20   41 o   11.540   2.2430   12.360   3.0440   10.720   3.2940 1.643000 4.485000 
1 1 1   34   20   42 o   20.180   1.3450   20.040   1.8740   20.320   1.9310 -0.2781000 2.690000 
1 1 1   34   20   43 o   14.570   2.3070   17.550   2.7000   11.580   3.7420 5.971000 4.615000 
1 1 1   34   20   44 o   28.900   1.2860   26.010   1.5790   31.800   2.0300 -5.799000 2.572000 
1 1 1   34   20   45 o   19.380   1.4530   21.110   1.8990   17.660   2.2000 3.458000 2.907000 
1 1 1   34   20   46 o   10.610   2.2560   9.5870   3.3040   11.640   3.0730 -2.055000 4.512000 
1 1 1   34   20   47 o   23.760   1.1320   22.600   1.6650   24.920   1.5340 -2.319000 2.264000 
1 1 1   34   20   48 o   27.520   1.1910   28.380   1.7310   26.670   1.6360 1.713000 2.381000 
1 1 1   34   21    0 o   31.530   1.5580   31.530   1.5580   31.530   1.5580 0.000000 0.000000 
1 1 1   34   21    1 o   20.800   1.5210   23.160   2.0420   18.430   2.2560 4.727000 3.042000 
1 1 1   34   21    2 o   48.110   0.7195   47.880   1.0630   48.340   0.9701 -0.4541000 1.439000 
1 1 1   34   21    3 o   40.370   0.8345   41.370   1.2340   39.370   1.1240 2.002000 1.669000 
1 1 1   34   21    4 o   12.350   2.2090   13.780   2.9020   10.920   3.3300 2.868000 4.417000 
1 1 1   34   21    5 o   79.680   0.5627   80.310   0.8152   79.060   0.7758 1.254000 1.125000 
1 1 1   34   21    6 o   31.970   1.3000   42.150   1.4480   21.790   2.1600 20.36000 2.600000 
1 1 1   34   21    7 o   30.080   1.0800   28.610   1.7540   31.550   1.2610 -2.940000 2.160000 
1 1 1   34   21    8 o   22.370   1.5960   23.810   2.3120   20.940   2.2000 2.871000 3.192000 
1 1 1   34   21    9 o   77.520   0.5581   77.100   0.7834   77.940   0.7952 -0.8397000 1.116000 
1 1 1   34   21   10 o   18.430   1.5150   18.950   2.1250   17.910   2.1580 1.040000 3.029000 
1 1 1   34   21   11 o   34.950   1.0580   33.900   1.6700   36.000   1.3000 -2.096000 2.116000 
1 1 1   34   21   12 o   47.780   0.6680   48.610   0.9593   46.950   0.9299 1.653000 1.336000 
1 1 1   34   21   13 o   11.430   2.3100   12.130   3.1780   10.740   3.3550 1.389000 4.621000 
1 1 1   34   21   14 o   28.950   0.9907   29.330   1.3730   28.570   1.4280 0.7587000 1.981000 
1 1 1   34   21   15 o   42.690   0.7194   41.630   1.0370   43.760   0.9973 -2.135000 1.439000 
1 1 1   34   21   16 o   16.520   1.7170   15.070   2.7010   17.960   2.1220 -2.891000 3.435000 
1 1 1   34   21   17 o   44.880   0.6867   45.830   0.9603   43.940   0.9818 1.886000 1.373000 
1 1 1   34   21   18 o   23.650   1.2100   24.660   1.6950   22.640   1.7280 2.018000 2.420000 
1 1 1   34   21   19 o   20.570   1.3800   20.460   1.9200   20.680   1.9830 -0.2236000 2.761000 
1 1 1   34   21   20 o   29.270   1.0330   28.770   1.5130   29.770   1.4060 -1.003000 2.065000 
1 1 1   34   21   21 o   40.700   0.7507   41.660   1.0320   39.750   1.0900 1.905000 1.501000 
1 1 1   34   21   22 f   24.490   1.2350   22.070   1.9160   26.920   1.5580 -4.851000 2.470000 
1 1 1   34   21   23 o   30.780   1.0290   30.510   1.5060   31.050   1.4030 -0.5385000 2.059000 
1 1 1   34   21   24 o   66.740   0.5912   66.820   0.8519   66.650   0.8200 0.1643000 1.182000 
1 1 1   34   21   25 o   43.540   0.7683   42.700   1.0970   44.370   1.0760 -1.673000 1.537000 
1 1 1   34   21   26 o   9.8240   2.3310   7.6840   3.2740   11.960   3.3210 -4.280000 4.663000 
1 1 1   34   21   27 o   52.500   0.6643   51.790   0.9745   53.210   0.9031 -1.424000 1.329000 
1 1 1   34   21   28 o   31.400   0.9744   31.090   1.4170   31.710   1.3380 -0.6269000 1.949000 
1 1 1   34   21   29 o   68.160   0.5871   68.220   0.8386   68.100   0.8220 0.1124000 1.174000 
1 1 1   34   21   30 o   31.890   0.9697   31.850   1.4320   31.930   1.3070 -0.8351000E-01 1.939000 
1 1 1   34   21   31 o   24.990   1.3410   25.090   2.0760   24.900   1.6980 0.1864000 2.682000 
1 1 1   34   21   32 o   35.950   0.8672   35.960   1.2680   35.940   1.1830 0.2098000E-01 1.734000 
1 1 1   34   21   33 o   28.980   1.0090   29.050   1.4680   28.920   1.3840 0.1262000 2.017000 
1 1 1   34   21   34 o   7.1480   2.1390   6.0850   2.8320   8.2110   3.2060 -2.125000 4.278000 
1 1 1   34   21   35 o   18.060   1.8050   15.670   3.0540   20.450   1.9260 -4.778000 3.611000 
1 1 1   34   21   36 o   20.560   1.5330   21.910   2.2290   19.200   2.1050 2.708000 3.065000 
1 1 1   34   21   37 o   32.390   0.9872   33.240   1.4970   31.540   1.2870 1.708000 1.974000 
1 1 1   34   21   38 o   5.7080   1.8750   5.7860   2.6530   5.6290   2.6510 0.1567000 3.750000 
1 1 1   34   21   39 o   8.4790   2.2500   7.3790   3.0570   9.5800   3.3030 -2.201000 4.500000 
1 1 1   34   21   40 o   12.400   2.1150   11.970   3.0540   12.830   2.9250 -0.8652000 4.229000 
1 1 1   34   21   41 o   8.7310   2.2680   7.9280   3.1560   9.5340   3.2570 -1.606000 4.535000 
1 1 1   34   21   42 o   21.070   1.3530   21.000   1.9410   21.150   1.8870 -0.1428000 2.707000 
1 1 1   34   21   43 o   8.7020   2.3200   8.4980   3.1730   8.9050   3.3860 -0.4077000 4.641000 
1 1 1   34   21   44 o   19.880   1.3600   20.100   1.8120   19.650   2.0280 0.4512000 2.719000 
1 1 1   34   21   45 o   23.320   1.1880   23.700   1.6410   22.940   1.7190 0.7605000 2.376000 
1 1 1   34   21   46 o   9.7110   2.3120   9.5810   3.3070   9.8400   3.2310 -0.2583000 4.623000 
1 1 1   34   21   47 o   12.210   2.0180   10.180   3.2550   14.240   2.3850 -4.061000 4.035000 
1 1 1   34   22    0 o   19.560   2.7980   19.560   2.7980   19.560   2.7980 0.000000 0.000000 
1 1 1   34   22    1 o   73.130   0.6185   72.470   0.9344   73.800   0.8105 -1.333000 1.237000 
1 1 1   34   22    2 o   46.830   0.7140   47.240   1.0390   46.430   0.9795 0.8103000 1.428000 
1 1 1   34   22    3 o   50.410   0.7723   48.260   0.9756   52.560   1.1980 -4.301000 1.545000 
1 1 1   34   22    4 o   19.300   1.7620   18.490   2.6910   20.120   2.2770 -1.632000 3.525000 
1 1 1   34   22    5 o   64.870   0.5998   63.800   0.8395   65.950   0.8571 -2.152000 1.200000 
1 1 1   34   22    6 o   37.010   0.9837   34.130   1.2650   39.900   1.5070 -5.773000 1.967000 
1 1 1   34   22    7 o   55.920   0.7111   55.820   0.9860   56.010   1.0250 -0.1860000 1.422000 
1 1 1   34   22    8 o   20.060   1.9240   15.990   3.4190   24.120   1.7660 -8.125000 3.848000 
1 1 1   34   22    9 o   25.430   1.3620   25.710   1.8720   25.140   1.9790 0.5666000 2.724000 
1 1 1   34   22   10 o   32.220   0.9257   31.280   1.3050   33.150   1.3130 -1.870000 1.851000 
1 1 1   34   22   11 f   39.590   0.7833   39.680   1.1190   39.500   1.0970 0.1769000 1.567000 
1 1 1   34   22   12 o   45.110   0.7245   45.330   1.0240   44.900   1.0250 0.4349000 1.449000 
1 1 1   34   22   13 o   20.030   1.4670   20.470   2.1000   19.590   2.0490 0.8863000 2.934000 
1 1 1   34   22   14 o   75.220   0.5597   75.360   0.8054   75.070   0.7776 0.2867000 1.119000 
1 1 1   34   22   15 o   68.100   0.5674   67.920   0.7995   68.270   0.8052 -0.3571000 1.135000 
1 1 1   34   22   16 o   16.060   1.7800   17.580   2.3680   14.530   2.6590 3.049000 3.561000 
1 1 1   34   22   17 o   33.440   0.8536   33.720   1.2640   33.160   1.1480 0.5579000 1.707000 
1 1 1   34   22   18 o   26.870   1.0450   27.400   1.4800   26.350   1.4760 1.049000 2.090000 
1 1 1   34   22   19 o   31.650   0.9340   31.410   1.3750   31.890   1.2650 -0.4848000 1.868000 
1 1 1   34   22   20 o   32.120   0.9041   32.260   1.2570   31.980   1.3000 0.2830000 1.808000 
1 1 1   34   22   21 o   64.730   0.5930   64.270   0.8471   65.190   0.8301 -0.9206000 1.186000 
1 1 1   34   22   22 o   43.520   0.7527   44.320   1.0450   42.720   1.0840 1.598000 1.505000 
1 1 1   34   22   23 f   36.420   1.0380   42.940   1.3150   29.900   1.6060 13.05000 2.075000 
1 1 1   34   22   24 o   34.120   0.9515   35.200   1.3510   33.040   1.3400 2.161000 1.903000 
1 1 1   34   22   25 o   25.040   1.2150   24.800   1.7540   25.280   1.6820 -0.4856000 2.430000 
1 1 1   34   22   26 o   18.720   1.6280   17.360   2.5670   20.070   2.0030 -2.704000 3.256000 
1 1 1   34   22   27 o   63.360   0.6085   62.520   0.8885   64.190   0.8315 -1.668000 1.217000 
1 1 1   34   22   28 o   18.080   1.8080   14.510   3.0600   21.650   1.9260 -7.148000 3.615000 
1 1 1   34   22   29 o   33.210   0.9373   34.740   1.2920   31.690   1.3590 3.053000 1.875000 
1 1 1   34   22   30 o   28.150   1.2230   25.240   1.9820   31.050   1.4320 -5.814000 2.446000 
1 1 1   34   22   31 o   14.280   2.0790   13.680   3.0760   14.890   2.7990 -1.211000 4.158000 
1 1 1   34   22   32 o   8.9920   2.2550   10.840   3.3140   7.1460   3.0580 3.693000 4.509000 
1 1 1   34   22   33 o   11.060   2.4210   12.490   3.5570   9.6240   3.2860 2.867000 4.842000 
1 1 1   34   22   34 o   17.190   1.7750   17.020   2.7510   17.350   2.2430 -0.3241000 3.549000 
1 1 1   34   22   35 f   30.890   1.0630   32.050   1.4680   29.730   1.5390 2.324000 2.126000 
1 1 1   34   22   36 o   37.140   0.8055   37.710   1.1060   36.560   1.1710 1.152000 1.611000 
1 1 1   34   22   37 o   25.520   1.1030   24.120   1.6670   26.930   1.4440 -2.813000 2.206000 
1 1 1   34   22   38 o   10.540   2.2340   8.6880   3.2410   12.390   3.0760 -3.700000 4.468000 
1 1 1   34   22   39 o   9.2530   2.2370   7.7230   3.1060   10.780   3.2190 -3.061000 4.473000 
1 1 1   34   22   40 o   29.990   0.9227   29.690   1.3060   30.290   1.3030 -0.5964000 1.845000 
1 1 1   34   22   41 o   7.2610   2.1480   9.4720   3.5480   5.0510   2.4220 4.421000 4.296000 
1 1 1   34   22   42 o   18.570   1.6990   22.650   1.8830   14.500   2.8290 8.157000 3.398000 
1 1 1   34   22   43 f   13.190   2.0760   11.930   3.0260   14.450   2.8420 -2.526000 4.151000 
1 1 1   34   22   44 o   24.120   1.0640   24.200   1.5770   24.040   1.4300 0.1506000 2.128000 
1 1 1   34   22   45 o   9.7880   2.2430   9.7620   3.2500   9.8140   3.0920 -0.5256000E-01 4.486000 
1 1 1   34   22   46 o   12.640   2.0030   14.080   2.7270   11.200   2.9360 2.876000 4.007000 
1 1 1   34   23    0 o   22.180   2.2760   22.180   2.2760   22.180   2.2760 0.000000 0.000000 
1 1 1   34   23    1 o   41.500   0.8812   42.410   1.2750   40.590   1.2170 1.819000 1.762000 
1 1 1   34   23    2 o   74.170   0.8114   76.720   1.1740   71.630   1.1200 5.089000 1.623000 
1 1 1   34   23    3 o   63.690   0.6483   63.970   0.8584   63.400   0.9719 0.5611000 1.297000 
1 1 1   34   23    4 o   28.720   1.3180   30.360   1.9670   27.080   1.7560 3.278000 2.637000 
1 1 1   34   23    5 o   9.8660   2.1000   6.2290   2.8620   13.500   3.0750 -7.274000 4.201000 
1 1 1   34   23    6 o   52.590   0.6428   53.040   0.8806   52.140   0.9367 0.9039000 1.286000 
1 1 1   34   23    7 o   48.190   0.6640   48.570   0.9616   47.800   0.9159 0.7714000 1.328000 
1 1 1   34   23    8 o   55.710   0.6203   55.820   0.8962   55.600   0.8578 0.2214000 1.241000 
1 1 1   34   23    9 f   28.820   1.0250   28.720   1.4410   28.920   1.4570 -0.2015000 2.050000 
1 1 1   34   23   10 o   28.000   1.0110   28.160   1.4480   27.840   1.4100 0.3187000 2.021000 
1 1 1   34   23   11 o   75.020   0.5674   73.840   0.8100   76.200   0.7949 -2.356000 1.135000 
1 1 1   34   23   12 o   72.620   0.5766   72.510   0.8133   72.730   0.8176 -0.2178000 1.153000 
1 1 1   34   23   13 o   19.380   1.5170   20.630   1.9620   18.130   2.3150 2.499000 3.035000 
1 1 1   34   23   14 o   43.030   0.7301   43.350   1.0610   42.710   1.0030 0.6460000 1.460000 
1 1 1   34   23   15 o   76.790   0.5693   76.500   0.8206   77.070   0.7894 -0.5696000 1.139000 
1 1 1   34   23   16 o   37.540   0.8126   36.230   1.1420   38.850   1.1560 -2.614000 1.625000 
1 1 1   34   23   17 o   22.770   1.2800   23.760   1.7090   21.790   1.9070 1.974000 2.560000 
1 1 1   34   23   18 o   44.910   0.7053   43.680   1.0400   46.140   0.9535 -2.463000 1.411000 
1 1 1   34   23   19 o   54.610   0.6290   53.850   0.8817   55.370   0.8975 -1.519000 1.258000 
1 1 1   34   23   20 o   39.090   0.8003   39.000   1.1330   39.180   1.1300 -0.1793000 1.601000 
1 1 1   34   23   21 o   34.560   0.9079   34.310   1.2820   34.820   1.2850 -0.5146000 1.816000 
1 1 1   34   23   22 o   11.180   2.3700   12.200   3.3400   10.170   3.3630 2.024000 4.739000 
1 1 1   34   23   23 o   13.380   2.2620   15.000   3.0610   11.760   3.3310 3.240000 4.524000 
1 1 1   34   23   24 o   22.160   1.4770   20.790   2.3520   23.530   1.7860 -2.740000 2.954000 
1 1 1   34   23   25 o   25.070   1.3830   21.770   2.3380   28.380   1.4780 -6.609000 2.766000 
1 1 1   34   23   26 o   59.040   0.6189   58.400   0.9011   59.680   0.8486 -1.279000 1.238000 
1 1 1   34   23   27 o   50.300   0.6692   50.160   0.9627   50.430   0.9298 -0.2688000 1.338000 
1 1 1   34   23   28 o   33.050   0.9250   35.470   1.2770   30.620   1.3380 4.845000 1.850000 
1 1 1   34   23   29 f   28.100   1.1750   28.510   1.5480   27.700   1.7680 0.8072000 2.350000 
1 1 1   34   23   30 o   36.670   0.8974   36.250   1.3690   37.080   1.1610 -0.8326000 1.795000 
1 1 1   34   23   31 o   14.420   2.1660   13.350   3.4140   15.480   2.6670 -2.135000 4.332000 
1 1 1   34   23   32 o   10.090   2.4060   9.2080   3.4690   10.980   3.3350 -1.769000 4.812000 
1 1 1   34   23   33 o   6.5740   2.0530   6.2040   2.8070   6.9440   2.9970 -0.7397000 4.106000 
1 1 1   34   23   34 o   17.710   1.8500   21.260   2.1320   14.150   3.0240 7.108000 3.700000 
1 1 1   34   23   35 o   33.710   0.8325   34.000   1.1440   33.410   1.2100 0.5950000 1.665000 
1 1 1   34   23   36 o   26.700   1.0440   26.610   1.4560   26.790   1.4970 -0.1844000 2.088000 
1 1 1   34   23   37 o   34.770   0.8224   36.000   1.1420   33.540   1.1840 2.467000 1.645000 
1 1 1   34   23   38 o   10.380   2.2650   9.8270   3.2180   10.940   3.1890 -1.109000 4.531000 
1 1 1   34   23   39 o   24.040   1.1400   24.600   1.6140   23.480   1.6110 1.111000 2.281000 
1 1 1   34   23   40 o   18.290   1.4280   17.250   2.1020   19.330   1.9350 -2.080000 2.857000 
1 1 1   34   23   41 o   15.590   1.6370   17.440   2.0340   13.750   2.5660 3.693000 3.275000 
1 1 1   34   23   42 o   12.070   2.3390   10.750   3.8090   13.390   2.7150 -2.649000 4.677000 
1 1 1   34   23   43 o   7.9290   2.1570   9.0220   3.2130   6.8350   2.8800 2.186000 4.314000 
1 1 1   34   23   44 o   9.3720   2.2270   11.080   3.2670   7.6680   3.0270 3.408000 4.454000 
1 1 1   34   23   45 o   6.4480   2.0510   7.0870   3.1110   5.8090   2.6730 1.277000 4.102000 
1 1 1   34   23   46 o   8.8290   2.2290   10.590   3.2620   7.0670   3.0380 3.524000 4.458000 
1 1 1   34   24    0 o   38.330   1.1930   38.330   1.1930   38.330   1.1930 0.000000 0.000000 
1 1 1   34   24    1 o   31.650   0.9891   33.020   1.3150   30.280   1.4780 2.735000 1.978000 
1 1 1   34   24    2 o   36.450   0.8177   36.720   1.1510   36.180   1.1610 0.5432000 1.635000 
1 1 1   34   24    3 o   33.160   0.9356   33.280   1.3270   33.050   1.3190 0.2366000 1.871000 
1 1 1   34   24    4 o   40.280   0.7825   40.970   1.0750   39.600   1.1370 1.370000 1.565000 
1 1 1   34   24    5 o   11.840   2.3270   12.110   3.2690   11.570   3.3120 0.5326000 4.653000 
1 1 1   34   24    6 o   65.240   0.5845   64.530   0.8282   65.940   0.8251 -1.412000 1.169000 
1 1 1   34   24    7 o   11.520   2.2980   13.020   3.1360   10.020   3.3600 3.001000 4.597000 
1 1 1   34   24    8 o   42.170   0.7329   42.030   1.0240   42.300   1.0490 -0.2669000 1.466000 
1 1 1   34   24    9 o   92.410   0.5668   92.770   0.8008   92.060   0.8024 0.7122000 1.134000 
1 1 1   34   24   10 o   29.240   1.0440   29.500   1.4530   28.980   1.5000 0.5280000 2.088000 
1 1 1   34   24   11 o   23.020   1.2630   22.990   1.8550   23.050   1.7150 -0.6151000E-01 2.526000 
1 1 1   34   24   12 o   49.370   0.6611   49.210   0.9761   49.530   0.8918 -0.3262000 1.322000 
1 1 1   34   24   13 o   35.920   0.8718   36.200   1.2360   35.640   1.2300 0.5632000 1.744000 
1 1 1   34   24   14 o   45.330   0.7411   44.900   1.0650   45.760   1.0310 -0.8579000 1.482000 
1 1 1   34   24   15 o   40.830   0.8449   39.460   1.3160   42.200   1.0600 -2.742000 1.690000 
1 1 1   34   24   16 o   27.380   1.1420   28.920   1.7010   25.840   1.5250 3.076000 2.284000 
1 1 1   34   24   17 f   63.930   0.5882   63.980   0.8514   63.880   0.8118 0.1029000 1.176000 
1 1 1   34   24   18 o   21.970   1.3770   19.980   2.1630   23.950   1.7050 -3.969000 2.754000 
1 1 1   34   24   19 o   48.430   0.6752   48.490   0.9818   48.370   0.9272 0.1123000 1.350000 
1 1 1   34   24   20 o   33.830   0.9373   33.470   1.3520   34.180   1.2980 -0.7056000 1.875000 
1 1 1   34   24   21 o   53.130   0.6472   53.020   0.9297   53.240   0.9007 -0.2225000 1.294000 
1 1 1   34   24   22 o   22.400   1.3980   19.890   2.2110   24.920   1.7110 -5.023000 2.795000 
1 1 1   34   24   23 o   58.010   0.6332   58.870   0.9175   57.150   0.8728 1.719000 1.266000 
1 1 1   34   24   24 o   33.830   0.9120   32.100   1.3570   35.570   1.2190 -3.470000 1.824000 
1 1 1   34   24   25 o   33.840   0.9392   33.810   1.3420   33.880   1.3150 -0.7074000E-01 1.878000 
1 1 1   34   24   26 o   47.370   0.7146   47.160   1.0490   47.570   0.9710 -0.4107000 1.429000 
1 1 1   34   24   27 f   17.630   1.7050   19.620   2.1110   15.640   2.6770 3.982000 3.409000 
1 1 1   34   24   28 o   31.500   1.0270   32.420   1.4310   30.570   1.4730 1.843000 2.053000 
1 1 1   34   24   29 o   20.680   1.4950   20.710   2.2110   20.640   2.0140 0.7421000E-01 2.991000 
1 1 1   34   24   30 o   12.150   2.2840   10.770   3.3120   13.520   3.1450 -2.755000 4.568000 
1 1 1   34   24   31 f   24.280   1.1240   23.850   1.6310   24.700   1.5480 -0.8546000 2.249000 
1 1 1   34   24   32 o   9.5560   2.3240   9.1970   3.2480   9.9160   3.3260 -0.7195000 4.649000 
1 1 1   34   24   33 o   11.170   2.3700   10.980   3.4770   11.350   3.2230 -0.3691000 4.741000 
1 1 1   34   24   34 o   31.920   0.8570   31.290   1.2480   32.540   1.1750 -1.255000 1.714000 
1 1 1   34   24   35 o   24.650   1.1280   22.740   1.7410   26.570   1.4350 -3.835000 2.256000 
1 1 1   34   24   36 o   16.930   1.7120   17.410   2.4330   16.450   2.4090 0.9652000 3.424000 
1 1 1   34   24   37 o   15.840   1.7690   13.400   2.8530   18.280   2.0940 -4.880000 3.539000 
1 1 1   34   24   38 o   11.070   2.2270   10.150   3.2040   11.980   3.0930 -1.832000 4.454000 
1 1 1   34   24   39 o   6.3600   1.9680   6.9760   2.9610   5.7440   2.5950 1.231000 3.937000 
1 1 1   34   24   40 o   6.7750   2.0540   6.0650   2.8300   7.4860   2.9780 -1.422000 4.108000 
1 1 1   34   24   41 o   6.9560   2.1370   7.1450   3.1110   6.7670   2.9310 0.3780000 4.274000 
1 1 1   34   24   42 o   9.7420   2.2460   9.3040   3.2350   10.180   3.1170 -0.8750000 4.492000 
1 1 1   34   24   43 o   8.8460   2.1800   11.000   3.2410   6.6920   2.9160 4.308000 4.360000 
1 1 1   34   24   44 o   12.170   2.1810   12.020   3.1290   12.320   3.0390 -0.2974000 4.362000 
1 1 1   34   24   45 o   6.0760   1.9550   5.4860   2.5940   6.6650   2.9250 -1.180000 3.910000 
1 1 1   34   25    0 o   54.910   0.9100   54.910   0.9100   54.910   0.9100 0.000000 0.000000 
1 1 1   34   25    1 o   13.730   2.0500   8.9210   3.3780   18.540   2.3240 -9.618000 4.100000 
1 1 1   34   25    2 o   52.570   0.6548   52.690   0.9171   52.450   0.9349 0.2416000 1.310000 
1 1 1   34   25    3 o   38.450   0.8156   38.640   1.1580   38.260   1.1490 0.3765000 1.631000 
1 1 1   34   25    4 f   21.450   1.4180   21.910   2.0380   20.990   1.9730 0.9240000 2.836000 
1 1 1   34   25    5 o   26.290   1.1720   25.920   1.7570   26.650   1.5520 -0.7291000 2.345000 
1 1 1   34   25    6 o   57.720   0.6226   58.400   0.9081   57.040   0.8518 1.359000 1.245000 
1 1 1   34   25    7 o   31.830   0.9594   32.650   1.4080   31.020   1.3040 1.630000 1.919000 
1 1 1   34   25    8 o   9.7630   2.4020   10.340   3.4550   9.1820   3.3390 1.161000 4.805000 
1 1 1   34   25    9 o   94.120   0.5757   94.690   0.8252   93.560   0.8029 1.133000 1.151000 
1 1 1   34   25   10 o   34.130   0.9158   33.880   1.3110   34.370   1.2790 -0.4941000 1.832000 
1 1 1   34   25   11 o   34.760   0.8883   35.310   1.2730   34.220   1.2390 1.092000 1.777000 
1 1 1   34   25   12 o   24.080   1.2490   24.540   1.7830   23.610   1.7480 0.9299000 2.497000 
1 1 1   34   25   13 o   36.380   0.8738   36.970   1.2290   35.790   1.2430 1.182000 1.748000 
1 1 1   34   25   14 o   12.520   2.2930   12.890   3.1910   12.150   3.2930 0.7414000 4.586000 
1 1 1   34   25   15 o   33.640   0.9303   33.400   1.3610   33.880   1.2690 -0.4817000 1.861000 
1 1 1   34   25   16 o   29.830   1.0320   29.440   1.5820   30.220   1.3270 -0.7758000 2.065000 
1 1 1   34   25   17 o   31.560   0.9790   31.050   1.3970   32.070   1.3720 -1.015000 1.958000 
1 1 1   34   25   18 o   28.540   1.0760   28.820   1.5240   28.260   1.5210 0.5622000 2.153000 
1 1 1   34   25   19 o   58.040   0.6669   57.540   1.0240   58.530   0.8544 -0.9915000 1.334000 
1 1 1   34   25   20 o   33.770   0.9287   33.800   1.3060   33.740   1.3210 0.5326000E-01 1.857000 
1 1 1   34   25   21 o   10.490   2.4200   10.800   3.4420   10.170   3.4030 0.6343000 4.840000 
1 1 1   34   25   22 o   39.820   0.8164   41.190   1.1510   38.460   1.1580 2.726000 1.633000 
1 1 1   34   25   23 o   67.310   0.5856   67.010   0.8322   67.620   0.8241 -0.6098000 1.171000 
1 1 1   34   25   24 o   39.800   0.7946   39.640   1.1310   39.950   1.1170 -0.3178000 1.589000 
1 1 1   34   25   25 o   31.680   1.0280   32.430   1.5400   30.930   1.3610 1.495000 2.055000 
1 1 1   34   25   26 o   7.1730   2.2220   7.0520   3.1700   7.2940   3.1140 -0.2425000 4.444000 
1 1 1   34   25   27 o   7.1300   2.1710   7.0010   3.0300   7.2600   3.1090 -0.2586000 4.341000 
1 1 1   34   25   28 o   20.160   1.3860   20.180   1.9130   20.140   2.0070 0.3749000E-01 2.772000 
1 1 1   34   25   29 o   14.820   1.9500   15.390   2.6530   14.260   2.8570 1.131000 3.899000 
1 1 1   34   25   30 o   20.520   1.3730   20.510   1.9660   20.540   1.9190 -0.2651000E-01 2.747000 
1 1 1   34   25   31 o   30.390   0.9494   30.380   1.3280   30.390   1.3570 -0.9502000E-02 1.899000 
1 1 1   34   25   32 o   19.750   1.4310   21.930   1.7730   17.560   2.2460 4.370000 2.861000 
1 1 1   34   25   33 o   6.3860   2.0050   6.9930   2.9690   5.7790   2.6950 1.214000 4.010000 
1 1 1   34   25   34 o   14.070   1.9630   16.230   2.3580   11.910   3.1390 4.318000 3.926000 
1 1 1   34   25   35 o   21.270   1.2760   19.580   1.9400   22.960   1.6590 -3.380000 2.552000 
1 1 1   34   25   36 o   12.640   2.0080   11.460   3.2220   13.830   2.3960 -2.369000 4.015000 
1 1 1   34   25   37 o   19.820   1.2900   20.530   1.8560   19.110   1.7920 1.424000 2.580000 
1 1 1   34   25   38 o   10.980   2.1630   10.870   3.1690   11.080   2.9450 -0.2063000 4.326000 
1 1 1   34   25   39 o   10.560   2.1320   14.000   3.1080   7.1270   2.9190 6.874000 4.264000 
1 1 1   34   25   40 f   9.2500   2.4170   8.7020   3.5590   9.7970   3.2730 -1.094000 4.835000 
1 1 1   34   25   41 o   6.9030   2.1260   6.2150   2.8450   7.5900   3.1600 -1.375000 4.252000 
1 1 1   34   25   42 o   6.9790   2.1430   6.8150   2.9750   7.1430   3.0860 -0.3280000 4.286000 
1 1 1   34   25   43 o   7.4080   2.1480   7.9920   3.1330   6.8240   2.9400 1.168000 4.296000 
1 1 1   34   25   44 o   17.960   1.4890   18.780   2.0600   17.150   2.1490 1.635000 2.977000 
1 1 1   34   25   45 o   9.2390   2.6260   9.2850   3.7490   9.1940   3.6790 0.9146000E-01 5.252000 
1 1 1   34   26    0 o   49.800   0.9432   49.800   0.9432   49.800   0.9432 0.000000 0.000000 
1 1 1   34   26    1 o   34.710   0.9320   34.610   1.3610   34.810   1.2740 -0.1979000 1.864000 
1 1 1   34   26    2 o   34.380   0.9199   35.180   1.2190   33.590   1.3780 1.590000 1.840000 
1 1 1   34   26    3 o   47.360   0.7110   46.590   1.0040   48.140   1.0070 -1.550000 1.422000 
1 1 1   34   26    4 o   14.580   2.1560   14.250   3.0000   14.910   3.0960 -0.6651000 4.311000 
1 1 1   34   26    5 o   36.600   0.8599   36.160   1.2740   37.030   1.1550 -0.8745000 1.720000 
1 1 1   34   26    6 o   48.020   0.7131   48.430   1.0410   47.610   0.9744 0.8160000 1.426000 
1 1 1   34   26    7 o   27.790   1.1020   28.470   1.5540   27.120   1.5640 1.355000 2.205000 
1 1 1   34   26    8 o   53.920   0.6529   52.980   0.9500   54.860   0.8960 -1.881000 1.306000 
1 1 1   34   26    9 o   27.770   1.0920   29.890   1.4880   25.650   1.6000 4.237000 2.185000 
1 1 1   34   26   10 o   19.450   1.5900   20.670   2.1350   18.230   2.3560 2.443000 3.179000 
1 1 1   34   26   11 o   53.070   0.6582   52.820   0.9556   53.330   0.9055 -0.5083000 1.316000 
1 1 1   34   26   12 o   54.340   0.6568   54.130   0.9367   54.560   0.9210 -0.4356000 1.314000 
1 1 1   34   26   13 o   15.060   2.1160   16.920   2.6080   13.190   3.3330 3.724000 4.232000 
1 1 1   34   26   14 o   16.030   1.9230   18.050   2.3350   14.010   3.0570 4.039000 3.846000 
1 1 1   34   26   15 o   49.590   0.6968   49.410   1.0380   49.770   0.9299 -0.3554000 1.394000 
1 1 1   34   26   16 o   31.160   1.0220   30.860   1.5420   31.450   1.3430 -0.5848000 2.045000 
1 1 1   34   26   17 o   42.330   0.7732   42.130   1.0890   42.540   1.0980 -0.4119000 1.546000 
1 1 1   34   26   18 o   29.510   1.0710   29.180   1.5850   29.840   1.4410 -0.6607000 2.142000 
1 1 1   34   26   19 o   35.610   0.8841   36.750   1.2290   34.460   1.2710 2.284000 1.768000 
1 1 1   34   26   20 o   29.650   1.0240   30.630   1.3970   28.670   1.4980 1.957000 2.048000 
1 1 1   34   26   21 o   6.8970   2.1840   6.7880   3.1030   7.0050   3.0730 -0.2175000 4.367000 
1 1 1   34   26   22 o   18.750   1.7840   18.240   2.8180   19.260   2.1900 -1.016000 3.568000 
1 1 1   34   26   23 o   40.890   0.8520   40.950   1.2920   40.840   1.1110 0.1127000 1.704000 
1 1 1   34   26   24 o   25.910   1.0960   26.390   1.4940   25.420   1.6030 0.9789000 2.191000 
1 1 1   34   26   25 o   35.300   0.8735   36.030   1.2000   34.580   1.2700 1.444000 1.747000 
1 1 1   34   26   26 o   5.4260   1.8290   5.4380   2.5830   5.4140   2.5880 0.2412000E-01 3.657000 
1 1 1   34   26   27 o   19.250   1.4830   18.410   2.1480   20.100   2.0460 -1.692000 2.967000 
1 1 1   34   26   28 o   33.360   0.8601   34.350   1.1580   32.370   1.2720 1.979000 1.720000 
1 1 1   34   26   29 o   8.1440   2.2310   7.3260   3.0730   8.9620   3.2340 -1.635000 4.461000 
1 1 1   34   26   30 o   40.640   0.7404   40.460   1.0520   40.810   1.0420 -0.3456000 1.481000 
1 1 1   34   26   31 o   31.910   0.8878   32.640   1.2400   31.180   1.2710 1.458000 1.776000 
1 1 1   34   26   32 o   35.080   0.8025   33.690   1.2260   36.460   1.0350 -2.774000 1.605000 
1 1 1   34   26   33 o   25.840   1.0350   26.120   1.5550   25.550   1.3680 0.5762000 2.071000 
1 1 1   34   26   34 o   13.580   1.9080   12.480   2.9880   14.680   2.3750 -2.195000 3.817000 
1 1 1   34   26   35 o   4.9260   1.6760   4.6810   2.3000   5.1720   2.4380 -0.4911000 3.351000 
1 1 1   34   26   36 o   20.470   1.3450   20.720   1.8960   20.210   1.9090 0.5117000 2.691000 
1 1 1   34   26   37 o   6.0900   1.9480   6.4760   2.8580   5.7040   2.6460 0.7716000 3.895000 
1 1 1   34   26   38 o   16.960   1.5750   16.760   2.2320   17.170   2.2220 -0.4078000 3.149000 
1 1 1   34   26   39 o   13.780   2.1260   11.250   3.5610   16.310   2.3250 -5.059000 4.252000 
1 1 1   34   26   40 o   27.080   1.1750   28.550   1.7760   25.620   1.5400 2.932000 2.350000 
1 1 1   34   26   41 o   17.360   1.6060   17.010   2.3190   17.720   2.2230 -0.7098000 3.213000 
1 1 1   34   26   42 o   16.400   1.6960   16.580   2.4250   16.210   2.3720 0.3660000 3.392000 
1 1 1   34   26   43 o   11.540   2.1610   12.560   2.9490   10.530   3.1600 2.030000 4.322000 
1 1 1   34   26   44 o   9.5160   2.2210   11.260   3.1440   7.7660   3.1370 3.499000 4.441000 
1 1 1   34   27    0 o   56.450   0.9435   56.450   0.9435   56.450   0.9435 0.000000 0.000000 
1 1 1   34   27    1 o   79.260   0.5864   79.210   0.8351   79.320   0.8234 -0.1108000 1.173000 
1 1 1   34   27    2 o   33.490   0.9546   32.960   1.3530   34.030   1.3470 -1.068000 1.909000 
1 1 1   34   27    3 o   65.730   0.6087   64.890   0.8539   66.570   0.8678 -1.689000 1.217000 
1 1 1   34   27    4 o   25.170   1.2780   25.310   1.7060   25.020   1.9040 0.2819000 2.556000 
1 1 1   34   27    5 o   22.110   1.5390   20.620   2.4780   23.600   1.8280 -2.978000 3.079000 
1 1 1   34   27    6 o   25.310   1.2060   25.210   1.7100   25.420   1.7010 -0.2124000 2.411000 
1 1 1   34   27    7 o   55.870   0.6410   55.740   0.9333   55.990   0.8789 -0.2497000 1.282000 
1 1 1   34   27    8 f   38.720   0.8383   38.710   1.2190   38.720   1.1510 -0.7931000E-02 1.677000 
1 1 1   34   27    9 o   21.270   1.4160   23.240   1.8560   19.300   2.1370 3.941000 2.831000 
1 1 1   34   27   10 o   36.760   0.8552   36.370   1.2280   37.150   1.1910 -0.7760000 1.710000 
1 1 1   34   27   11 o   15.190   2.0590   17.360   2.5670   13.020   3.2200 4.340000 4.118000 
1 1 1   34   27   12 o   29.460   1.0940   30.590   1.4660   28.330   1.6260 2.268000 2.189000 
1 1 1   34   27   13 o   13.450   2.1840   9.9880   3.4270   16.910   2.7090 -6.925000 4.368000 
1 1 1   34   27   14 o   40.660   0.7733   40.850   1.0970   40.470   1.0900 0.3828000 1.547000 
1 1 1   34   27   15 o   26.010   1.5390   24.910   2.6980   27.120   1.4810 -2.209000 3.077000 
1 1 1   34   27   16 o   31.650   0.9789   31.220   1.3880   32.080   1.3810 -0.8564000 1.958000 
1 1 1   34   27   17 o   24.910   1.3670   26.230   1.9720   23.600   1.8940 2.631000 2.734000 
1 1 1   34   27   18 o   35.680   0.9614   36.750   1.4720   34.610   1.2370 2.142000 1.923000 
1 1 1   34   27   19 o   21.400   1.7860   18.700   3.0960   24.100   1.7800 -5.402000 3.571000 
1 1 1   34   27   20 o   8.1830   2.3120   7.2740   3.1070   9.0920   3.4260 -1.818000 4.624000 
1 1 1   34   27   21 o   31.540   0.9678   31.780   1.3960   31.300   1.3410 0.4750000 1.936000 
1 1 1   34   27   22 o   35.020   0.8698   34.520   1.2270   35.530   1.2340 -1.015000 1.740000 
1 1 1   34   27   23 o   23.460   1.2820   24.430   1.7520   22.500   1.8720 1.935000 2.564000 
1 1 1   34   27   24 o   37.940   0.8079   39.090   1.1070   36.800   1.1770 2.282000 1.616000 
1 1 1   34   27   25 o   33.610   0.8771   33.270   1.2500   33.960   1.2310 -0.6851000 1.754000 
1 1 1   34   27   26 o   19.470   1.4190   20.760   1.8600   18.170   2.1440 2.590000 2.839000 
1 1 1   34   27   27 o   31.770   0.9154   30.910   1.3050   32.620   1.2840 -1.702000 1.831000 
1 1 1   34   27   28 o   10.820   2.1730   12.510   3.0210   9.1170   3.1240 3.396000 4.346000 
1 1 1   34   27   29 o   13.110   1.9250   13.690   2.7110   12.530   2.7330 1.156000 3.849000 
1 1 1   34   27   30 o   15.960   1.6880   15.770   2.6070   16.140   2.1460 -0.3688000 3.376000 
1 1 1   34   27   31 o   15.370   1.7620   14.710   2.7720   16.030   2.1760 -1.319000 3.524000 
1 1 1   34   27   32 o   14.530   1.9680   11.880   3.2330   17.170   2.2440 -5.289000 3.935000 
1 1 1   34   27   33 o   7.3030   2.1640   7.6240   3.1080   6.9820   3.0130 0.6412000 4.329000 
1 1 1   34   27   34 o   4.7910   1.6710   4.9430   2.4030   4.6390   2.3220 0.3047000 3.342000 
1 1 1   34   27   35 o   10.180   2.3090   10.570   3.2790   9.7890   3.2520 0.7778000 4.618000 
1 1 1   34   27   36 o   32.250   0.8319   32.590   1.1620   31.900   1.1910 0.6940000 1.664000 
1 1 1   34   27   37 o   6.9910   2.1230   7.6050   3.1230   6.3770   2.8760 1.229000 4.246000 
1 1 1   34   27   38 o   22.770   1.3240   23.090   1.7850   22.450   1.9550 0.6382000 2.648000 
1 1 1   34   27   39 o   28.010   1.4210   29.690   1.8520   26.340   2.1570 3.355000 2.843000 
1 1 1   34   27   40 o   21.470   1.3230   20.860   1.8780   22.080   1.8650 -1.217000 2.646000 
1 1 1   34   27   41 o   9.3310   2.2990   10.120   3.2600   8.5420   3.2410 1.577000 4.597000 
1 1 1   34   27   42 f   12.060   2.1760   11.700   3.1120   12.420   3.0420 -0.7222000 4.352000 
1 1 1   34   27   43 o   11.430   2.2470   10.690   3.2440   12.180   3.1100 -1.493000 4.494000 
1 1 1   34   28    0 o   41.790   1.1660   41.790   1.1660   41.790   1.1660 0.000000 0.000000 
1 1 1   34   28    1 o   12.210   2.4530   12.460   3.5100   11.960   3.4270 0.5042000 4.905000 
1 1 1   34   28    2 o   54.160   0.6738   55.600   0.9535   52.710   0.9525 2.895000 1.348000 
1 1 1   34   28    3 o   43.390   0.7729   43.160   1.0700   43.610   1.1160 -0.4501000 1.546000 
1 1 1   34   28    4 o   47.640   0.7215   47.500   1.0220   47.780   1.0190 -0.2837000 1.443000 
1 1 1   34   28    5 o   49.930   0.6967   49.730   0.9949   50.140   0.9755 -0.4080000 1.393000 
1 1 1   34   28    6 o   51.740   0.6879   52.470   0.9441   51.020   1.0010 1.451000 1.376000 
1 1 1   34   28    7 o   33.620   0.9339   33.960   1.2930   33.280   1.3480 0.6815000 1.868000 
1 1 1   34   28    8 o   50.060   0.7159   49.950   1.0040   50.170   1.0210 -0.2175000 1.432000 
1 1 1   34   28    9 o   13.040   2.1950   9.8340   3.4500   16.240   2.7140 -6.406000 4.389000 
1 1 1   34   28   10 o   8.0720   2.3530   8.1080   3.3330   8.0360   3.3220 0.7211000E-01 4.706000 
1 1 1   34   28   11 f   42.690   0.7956   43.120   1.1150   42.270   1.1360 0.8473000 1.591000 
1 1 1   34   28   12 o   8.2490   2.2200   10.490   3.4330   6.0100   2.8140 4.478000 4.439000 
1 1 1   34   28   13 o   40.580   0.8622   38.780   1.3240   42.370   1.1050 -3.590000 1.724000 
1 1 1   34   28   14 o   52.750   0.7148   53.630   1.1040   51.880   0.9085 1.753000 1.430000 
1 1 1   34   28   15 o   62.760   0.5876   63.170   0.8355   62.350   0.8265 0.8170000 1.175000 
1 1 1   34   28   16 o   31.020   0.9993   32.030   1.2760   30.010   1.5380 2.022000 1.999000 
1 1 1   34   28   17 f   42.480   0.8199   42.090   1.0470   42.870   1.2620 -0.7836000 1.640000 
1 1 1   34   28   18 o   23.480   1.2620   24.110   1.7550   22.850   1.8140 1.261000 2.524000 
1 1 1   34   28   19 o   24.230   1.2670   24.260   1.7410   24.200   1.8410 0.6133000E-01 2.533000 
1 1 1   34   28   20 o   43.740   0.7385   43.830   1.0270   43.650   1.0610 0.1890000 1.477000 
1 1 1   34   28   21 o   79.920   0.5832   80.010   0.8236   79.820   0.8261 0.1983000 1.166000 
1 1 1   34   28   22 o   8.0370   2.2980   8.2200   3.2740   7.8530   3.2250 0.3671000 4.596000 
1 1 1   34   28   23 o   8.3260   2.2110   10.570   3.4500   6.0860   2.7640 4.480000 4.421000 
1 1 1   34   28   24 o   44.390   0.6704   45.470   0.9794   43.320   0.9156 2.150000 1.341000 
1 1 1   34   28   25 f   25.860   1.0580   25.910   1.5430   25.820   1.4490 0.9045000E-01 2.117000 
1 1 1   34   28   26 o   14.210   1.8590   13.240   2.9530   15.180   2.2580 -1.939000 3.718000 
1 1 1   34   28   27 o   10.100   2.2560   9.4310   3.3100   10.760   3.0660 -1.330000 4.512000 
1 1 1   34   28   28 o   8.5090   2.3020   9.3550   3.3330   7.6640   3.1740 1.692000 4.603000 
1 1 1   34   28   29 o   13.020   2.1750   9.6100   3.5260   16.430   2.5460 -6.815000 4.349000 
1 1 1   34   28   30 o   16.150   1.7560   19.010   2.0270   13.280   2.8670 5.728000 3.512000 
1 1 1   34   28   31 o   7.6900   2.1950   7.1160   3.0150   8.2650   3.1920 -1.150000 4.390000 
1 1 1   34   28   32 o   7.3140   2.1500   5.5550   2.6270   9.0730   3.4050 -3.518000 4.300000 
1 1 1   34   28   33 o   6.7190   2.0760   7.1250   3.0080   6.3120   2.8630 0.8129000 4.152000 
1 1 1   34   28   34 o   22.780   1.1850   23.040   1.6610   22.520   1.6910 0.5236000 2.371000 
1 1 1   34   28   35 o   4.9480   1.6900   5.0400   2.4210   4.8570   2.3600 0.1838000 3.381000 
1 1 1   34   28   36 o   31.650   0.8897   30.560   1.2220   32.740   1.2930 -2.174000 1.779000 
1 1 1   34   28   37 o   14.230   2.2950   16.290   2.8680   12.170   3.5820 4.120000 4.589000 
1 1 1   34   28   38 o   16.040   2.0130   14.810   3.4220   17.280   2.1200 -2.468000 4.026000 
1 1 1   34   28   39 f   14.760   1.9380   14.600   2.8870   14.920   2.5870 -0.3129000 3.876000 
1 1 1   34   28   40 o   21.310   1.2780   20.240   1.8680   22.370   1.7440 -2.139000 2.556000 
1 1 1   34   28   41 o   7.2810   2.1420   6.9230   2.9560   7.6400   3.1020 -0.7179000 4.285000 
1 1 1   34   28   42 o   7.9360   2.0420   5.4840   2.5580   10.390   3.1830 -4.903000 4.084000 
1 1 1   34   29    0 o   80.140   0.8222   80.140   0.8222   80.140   0.8222 0.000000 0.000000 
1 1 1   34   29    1 o   58.680   0.6498   58.900   0.9445   58.470   0.8929 0.4300000 1.300000 
1 1 1   34   29    2 o   18.920   1.8850   22.170   2.0330   15.680   3.1740 6.488000 3.770000 
1 1 1   34   29    3 o   6.5270   2.1070   5.9130   2.7910   7.1420   3.1560 -1.228000 4.213000 
1 1 1   34   29    4 f   42.810   0.8051   42.630   1.1590   42.990   1.1180 -0.3598000 1.610000 
1 1 1   34   29    5 o   21.570   1.4430   20.830   2.0920   22.310   1.9870 -1.487000 2.885000 
1 1 1   34   29    6 o   20.100   1.6860   20.190   2.6070   20.010   2.1400 0.1808000 3.372000 
1 1 1   34   29    7 o   58.740   0.6948   58.910   1.0620   58.570   0.8961 0.3409000 1.390000 
1 1 1   34   29    8 o   21.370   1.3940   21.670   1.9210   21.070   2.0210 0.6026000 2.789000 
1 1 1   34   29    9 o   28.620   1.0790   29.320   1.4630   27.920   1.5860 1.399000 2.157000 
1 1 1   34   29   10 o   28.420   1.0520   27.310   1.5500   29.540   1.4230 -2.238000 2.104000 
1 1 1   34   29   11 o   39.800   0.8282   40.260   1.1290   39.350   1.2120 0.9092000 1.656000 
1 1 1   34   29   12 o   26.510   1.1520   27.600   1.5560   25.420   1.7000 2.180000 2.305000 
1 1 1   34   29   13 o   50.110   0.6797   50.030   0.9318   50.190   0.9897 -0.1566000 1.359000 
1 1 1   34   29   14 f   45.980   0.7157   45.180   0.9977   46.780   1.0260 -1.606000 1.431000 
1 1 1   34   29   15 o   46.930   0.7098   46.070   1.0150   47.800   0.9920 -1.725000 1.420000 
1 1 1   34   29   16 o   32.120   0.9042   30.600   1.4020   33.640   1.1430 -3.038000 1.808000 
1 1 1   34   29   17 o   19.750   1.3620   20.960   1.9130   18.540   1.9400 2.418000 2.724000 
1 1 1   34   29   18 o   17.300   1.6640   17.980   2.4200   16.620   2.2830 1.356000 3.327000 
1 1 1   34   29   19 o   42.480   0.7145   41.840   1.0810   43.110   0.9340 -1.280000 1.429000 
1 1 1   34   29   20 o   23.660   1.2320   22.910   1.8930   24.410   1.5780 -1.508000 2.465000 
1 1 1   34   29   21 o   31.810   1.1350   30.550   1.6230   33.070   1.5880 -2.525000 2.271000 
1 1 1   34   29   22 f   5.9990   1.9680   6.0050   2.7910   5.9940   2.7760 0.1121000E-01 3.937000 
1 1 1   34   29   23 o   12.200   2.1620   14.790   2.7250   9.6160   3.3580 5.176000 4.324000 
1 1 1   34   29   24 o   29.970   0.9563   31.060   1.2880   28.880   1.4140 2.177000 1.913000 
1 1 1   34   29   25 o   13.740   1.9920   15.400   2.6540   12.080   2.9710 3.312000 3.984000 
1 1 1   34   29   26 o   8.0320   2.2180   8.6550   3.2020   7.4100   3.0710 1.245000 4.437000 
1 1 1   34   29   27 o   20.330   1.4180   20.260   2.0780   20.400   1.9310 -0.1361000 2.836000 
1 1 1   34   29   28 f   5.2140   2.5160  ?   ?    5.2140   2.5160      ?      ? 
1 1 1   34   29   29 o   37.740   0.8458   38.700   1.2720   36.780   1.1150 1.922000 1.692000 
1 1 1   34   29   30 o   6.9220   2.1150   6.8740   3.0000   6.9710   2.9820 -0.9705000E-01 4.230000 
1 1 1   34   29   31 o   23.510   1.1700   24.830   1.5640   22.200   1.7420 2.627000 2.341000 
1 1 1   34   29   32 f   15.270   1.7840   13.980   2.8220   16.560   2.1840 -2.577000 3.569000 
1 1 1   34   29   33 o   16.010   1.6850   17.830   2.0550   14.200   2.6710 3.623000 3.370000 
1 1 1   34   29   34 o   36.490   0.7519   35.980   1.0750   37.000   1.0510 -1.018000 1.504000 
1 1 1   34   29   35 o   7.1560   2.0670   5.9950   2.7070   8.3170   3.1230 -2.321000 4.133000 
1 1 1   34   29   36 o   32.920   0.9328   31.340   1.4680   34.510   1.1510 -3.167000 1.866000 
1 1 1   34   29   37 o   10.760   2.4080   12.760   3.3570   8.7570   3.4530 4.003000 4.816000 
1 1 1   34   29   38 o   8.1020   2.2350   7.6850   3.1130   8.5180   3.2070 -0.8322000 4.470000 
1 1 1   34   29   39 o   9.8550   2.2300   7.9230   3.1030   11.790   3.2030 -3.864000 4.460000 
1 1 1   34   29   40 o   13.580   2.0240   12.320   3.0290   14.840   2.6840 -2.522000 4.047000 
1 1 1   34   29   41 o   10.560   2.2980   10.920   3.2350   10.200   3.2640 0.7249000 4.596000 
1 1 1   34   30    0 o   11.430   3.8080   11.430   3.8080   11.430   3.8080 0.000000 0.000000 
1 1 1   34   30    1 o   15.080   2.0420   19.680   2.1310   10.480   3.4850 9.206000 4.085000 
1 1 1   34   30    2 o   15.520   1.9790   19.570   2.1030   11.480   3.3530 8.091000 3.958000 
1 1 1   34   30    3 o   38.430   0.8240   38.600   1.1780   38.250   1.1520 0.3569000 1.648000 
1 1 1   34   30    4 o   8.2410   2.3370   7.2090   3.1320   9.2730   3.4700 -2.064000 4.674000 
1 1 1   34   30    5 o   23.460   1.2830   24.680   1.7170   22.240   1.9070 2.440000 2.566000 
1 1 1   34   30    6 o   19.390   1.5990   16.960   2.5360   21.830   1.9470 -4.862000 3.198000 
1 1 1   34   30    7 o   34.060   0.9626   34.530   1.3500   33.590   1.3730 0.9428000 1.925000 
1 1 1   34   30    8 o   42.610   0.7635   42.590   1.0590   42.640   1.1000 -0.5170000E-01 1.527000 
1 1 1   34   30    9 o   67.870   0.6090   67.620   0.8559   68.110   0.8665 -0.4932000 1.218000 
1 1 1   34   30   10 o   36.540   0.8882   35.930   1.2900   37.140   1.2220 -1.211000 1.776000 
1 1 1   34   30   11 o   82.520   0.5779   83.010   0.8271   82.020   0.8072 0.9843000 1.156000 
1 1 1   34   30   12 o   25.560   1.1800   25.770   1.6020   25.340   1.7320 0.4253000 2.360000 
1 1 1   34   30   13 o   63.390   0.5919   63.600   0.8283   63.170   0.8458 0.4307000 1.184000 
1 1 1   34   30   14 o   43.130   0.7586   43.800   1.0780   42.470   1.0680 1.330000 1.517000 
1 1 1   34   30   15 o   29.430   1.0100   29.920   1.3860   28.950   1.4690 0.9726000 2.020000 
1 1 1   34   30   16 o   31.540   0.9649   30.590   1.3340   32.480   1.3940 -1.893000 1.930000 
1 1 1   34   30   17 o   59.900   0.5981   60.610   0.8531   59.180   0.8384 1.439000 1.196000 
1 1 1   34   30   18 o   44.290   0.7107   44.890   1.0010   43.690   1.0090 1.206000 1.421000 
1 1 1   34   30   19 o   27.970   1.2560   28.980   2.0240   26.970   1.4860 2.007000 2.511000 
1 1 1   34   30   20 o   30.720   0.9745   32.260   1.2700   29.180   1.4780 3.078000 1.949000 
1 1 1   34   30   21 o   13.030   2.1960   12.430   3.2270   13.630   2.9800 -1.202000 4.393000 
1 1 1   34   30   22 o   26.220   1.1090   27.530   1.4200   24.910   1.7050 2.622000 2.219000 
1 1 1   34   30   23 o   13.170   2.1800   11.570   3.3390   14.760   2.8040 -3.184000 4.361000 
1 1 1   34   30   24 o   19.800   1.4020   17.800   2.2080   21.800   1.7270 -4.000000 2.803000 
1 1 1   34   30   25 o   10.920   2.2410   12.200   3.0360   9.6370   3.2960 2.558000 4.481000 
1 1 1   34   30   26 o   30.120   1.2200   30.500   1.8630   29.740   1.5760 0.7582000 2.440000 
1 1 1   34   30   27 o   9.8380   2.1820   13.100   3.2670   6.5740   2.8940 6.528000 4.364000 
1 1 1   34   30   28 o   17.560   1.6770   16.050   2.6950   19.060   1.9960 -3.018000 3.353000 
1 1 1   34   30   29 o   29.230   0.9312   29.570   1.3230   28.890   1.3110 0.6729000 1.862000 
1 1 1   34   30   30 o   12.180   2.2720   10.180   3.3010   14.170   3.1220 -3.987000 4.543000 
1 1 1   34   30   31 o   5.3810   1.8260   5.2180   2.4980   5.5440   2.6630 -0.3260000 3.652000 
1 1 1   34   30   32 o   20.340   1.3280   20.660   1.8380   20.020   1.9160 0.6410000 2.655000 
1 1 1   34   30   33 o   6.6070   2.0210   7.9560   3.1630   5.2580   2.5180 2.698000 4.043000 
1 1 1   34   30   34 o   37.570   0.8857   36.980   1.1400   38.160   1.3560 -1.181000 1.771000 
1 1 1   34   30   35 o   9.8550   2.5270   11.350   3.6220   8.3620   3.5230 2.986000 5.053000 
1 1 1   34   30   36 o   10.280   2.6090   10.950   3.5570   9.6190   3.8170 1.329000 5.218000 
1 1 1   34   30   37 o   9.6460   2.1930   7.2620   3.0650   12.030   3.1380 -4.769000 4.387000 
1 1 1   34   30   38 o   8.3420   2.2780   8.9060   3.2840   7.7780   3.1580 1.128000 4.556000 
1 1 1   34   30   39 o   17.620   1.5720   16.870   2.3270   18.360   2.1130 -1.487000 3.143000 
1 1 1   34   30   40 o   9.0510   2.2300   7.0170   2.9870   11.090   3.3120 -4.068000 4.460000 
1 1 1   34   31    0 o   9.9990   3.5020   9.9990   3.5020   9.9990   3.5020 0.000000 0.000000 
1 1 1   34   31    1 o   16.190   1.9350   17.190   2.6350   15.190   2.8340 2.003000 3.869000 
1 1 1   34   31    2 o   9.2100   2.4120   8.7590   3.3260   9.6610   3.4940 -0.9011000 4.824000 
1 1 1   34   31    3 o   37.910   0.8470   37.410   1.2040   38.400   1.1920 -0.9980000 1.694000 
1 1 1   34   31    4 o   31.000   1.0160   31.940   1.4550   30.060   1.4190 1.885000 2.032000 
1 1 1   34   31    5 o   32.370   1.0040   31.150   1.4900   33.590   1.3470 -2.444000 2.008000 
1 1 1   34   31    6 o   51.080   0.6781   50.790   0.9917   51.370   0.9250 -0.5777000 1.356000 
1 1 1   34   31    7 o   52.090   0.7133   52.200   0.9653   51.970   1.0500 0.2327000 1.427000 
1 1 1   34   31    8 o   45.690   0.7270   45.260   1.0230   46.130   1.0330 -0.8733000 1.454000 
1 1 1   34   31    9 o   38.820   0.8334   40.420   1.1160   37.210   1.2380 3.208000 1.667000 
1 1 1   34   31   10 o   31.190   1.0070   30.120   1.4060   32.260   1.4410 -2.144000 2.014000 
1 1 1   34   31   11 o   71.260   0.5853   70.660   0.8435   71.850   0.8118 -1.187000 1.171000 
1 1 1   34   31   12 o   17.200   1.7610   17.870   2.4610   16.530   2.5190 1.339000 3.522000 
1 1 1   34   31   13 o   29.020   1.0780   29.210   1.5070   28.840   1.5410 0.3647000 2.155000 
1 1 1   34   31   14 o   27.300   1.0870   26.280   1.5290   28.330   1.5460 -2.057000 2.174000 
1 1 1   34   31   15 o   48.360   0.6674   47.770   0.9559   48.960   0.9318 -1.196000 1.335000 
1 1 1   34   31   16 o   25.380   1.2880   26.560   1.9150   24.190   1.7240 2.367000 2.576000 
1 1 1   34   31   17 o   31.510   0.9648   32.320   1.3590   30.710   1.3700 1.614000 1.930000 
1 1 1   34   31   18 o   35.920   0.8825   37.910   1.1920   33.920   1.3020 3.996000 1.765000 
1 1 1   34   31   19 o   17.660   1.6210   17.970   2.1910   17.360   2.3900 0.6079000 3.242000 
1 1 1   34   31   20 o   28.080   1.0310   28.500   1.4590   27.650   1.4560 0.8464000 2.062000 
1 1 1   34   31   21 o   12.690   2.1450   13.180   2.9410   12.200   3.1230 0.9721000 4.290000 
1 1 1   34   31   22 o   18.510   1.5310   20.390   1.9640   16.640   2.3490 3.752000 3.062000 
1 1 1   34   31   23 o   10.870   2.1760   13.180   2.9160   8.5540   3.2290 4.627000 4.351000 
1 1 1   34   31   24 o   7.2540   2.2100   5.9590   2.7480   8.5500   3.4610 -2.590000 4.419000 
1 1 1   34   31   25 o   31.870   1.0080   32.830   1.2600   30.900   1.5740 1.932000 2.017000 
1 1 1   34   31   26 o   10.260   2.2800   10.370   3.1810   10.150   3.2670 0.2259000 4.560000 
1 1 1   34   31   27 o   11.630   2.2920   12.400   3.2650   10.850   3.2180 1.546000 4.584000 
1 1 1   34   31   28 o   21.010   1.3290   22.520   1.7740   19.500   1.9800 3.018000 2.658000 
1 1 1   34   31   29 o   37.600   0.7839   36.870   1.0940   38.320   1.1230 -1.450000 1.568000 
1 1 1   34   31   30 o   7.7690   2.2180   7.7660   3.1180   7.7730   3.1560 -0.6285000E-02 4.436000 
1 1 1   34   31   31 o   10.750   2.1780   11.750   3.0190   9.7410   3.1400 2.012000 4.356000 
1 1 1   34   31   32 o   23.350   1.1160   24.620   1.5260   22.080   1.6290 2.537000 2.232000 
1 1 1   34   31   33 o   6.0520   1.9880   5.1270   2.4680   6.9770   3.1170 -1.849000 3.976000 
1 1 1   34   31   34 o   26.620   1.1690   26.630   1.5060   26.610   1.7900 0.2250000E-01 2.339000 
1 1 1   34   31   35 o   8.3310   2.3640   9.2510   3.2690   7.4120   3.4150 1.839000 4.728000 
1 1 1   34   31   36 f   20.360   1.3270   20.980   1.7970   19.730   1.9540 1.243000 2.655000 
1 1 1   34   31   37 o   12.010   2.2200   11.400   3.2470   12.620   3.0280 -1.230000 4.440000 
1 1 1   34   31   38 o   18.510   1.5320   18.040   2.2210   18.990   2.1100 -0.9495000 3.064000 
1 1 1   34   31   39 o   8.3270   2.2280   9.6530   3.2690   7.0020   3.0290 2.651000 4.457000 
1 1 1   34   31   40 o   21.880   2.6910   15.460   4.6570   28.310   2.6980 -12.84000 5.382000 
1 1 1   34   32    0 o   10.190   3.4110   10.190   3.4110   10.190   3.4110 0.000000 0.000000 
1 1 1   34   32    1 o   47.530   0.7237   48.000   1.0030   47.060   1.0440 0.9374000 1.447000 
1 1 1   34   32    2 o   23.620   1.3390   23.550   1.9520   23.700   1.8340 -0.1480000 2.678000 
1 1 1   34   32    3 o   6.9460   2.1580   7.9800   3.2940   5.9120   2.7900 2.068000 4.317000 
1 1 1   34   32    4 o   43.300   0.7704   42.520   1.1070   44.070   1.0720 -1.546000 1.541000 
1 1 1   34   32    5 o   71.880   0.5878   72.250   0.8460   71.500   0.8161 0.7483000 1.176000 
1 1 1   34   32    6 o   33.240   0.9408   32.580   1.3020   33.900   1.3580 -1.317000 1.882000 
1 1 1   34   32    7 o   53.790   0.6517   54.240   0.9303   53.340   0.9129 0.8976000 1.303000 
1 1 1   34   32    8 o   22.930   1.4050   24.390   1.8680   21.480   2.1000 2.913000 2.810000 
1 1 1   34   32    9 o   43.130   0.7529   43.380   1.0480   42.890   1.0820 0.4823000 1.506000 
1 1 1   34   32   10 o   20.430   1.5280   20.700   2.1850   20.170   2.1370 0.5363000 3.056000 
1 1 1   34   32   11 f   27.950   1.0830   26.380   1.5530   29.510   1.5100 -3.130000 2.167000 
1 1 1   34   32   12 o   43.680   0.7295   43.450   1.0110   43.900   1.0520 -0.4546000 1.459000 
1 1 1   34   32   13 o   51.030   0.7528   48.890   1.2160   53.180   0.8875 -4.286000 1.506000 
1 1 1   34   32   14 o   30.720   1.2190   27.980   2.0890   33.450   1.2580 -5.471000 2.438000 
1 1 1   34   32   15 o   56.300   0.6330   56.660   0.8616   55.940   0.9277 0.7235000 1.266000 
1 1 1   34   32   16 o   8.5640   2.3280   7.8340   3.1990   9.2950   3.3840 -1.460000 4.657000 
1 1 1   34   32   17 o   18.450   1.5510   17.710   2.2880   19.200   2.0950 -1.497000 3.102000 
1 1 1   34   32   18 o   10.080   2.2660   11.600   3.1930   8.5650   3.2160 3.035000 4.532000 
1 1 1   34   32   19 o   25.620   1.1230   24.810   1.6130   26.430   1.5620 -1.618000 2.245000 
1 1 1   34   32   20 o   8.4970   2.2750   7.7720   3.1720   9.2230   3.2620 -1.451000 4.550000 
1 1 1   34   32   21 o   43.110   0.7087   42.330   1.0020   43.890   1.0030 -1.558000 1.417000 
1 1 1   34   32   22 o   31.610   0.9142   31.580   1.2770   31.650   1.3080 -0.6828000E-01 1.828000 
1 1 1   34   32   23 o   19.050   1.7950   19.080   2.5690   19.030   2.5080 0.5721000E-01 3.591000 
1 1 1   34   32   24 o   15.270   1.9410   14.200   2.8420   16.340   2.6460 -2.148000 3.883000 
1 1 1   34   32   25 o   25.770   1.1050   25.240   1.6630   26.300   1.4540 -1.070000 2.209000 
1 1 1   34   32   26 o   7.1010   2.0390   5.5650   2.6100   8.6360   3.1330 -3.071000 4.077000 
1 1 1   34   32   27 o   21.600   1.2790   20.210   1.8930   22.990   1.7200 -2.780000 2.558000 
1 1 1   34   32   28 f   11.700   2.3340   10.650   3.1510   12.740   3.4440 -2.091000 4.668000 
1 1 1   34   32   29 o   19.730   1.3390   19.570   1.9310   19.890   1.8570 -0.3224000 2.679000 
1 1 1   34   32   30 o   7.7690   2.1380   9.2920   3.2190   6.2450   2.8130 3.047000 4.275000 
1 1 1   34   32   31 o   6.9510   2.0270   5.2350   2.4920   8.6680   3.1970 -3.433000 4.054000 
1 1 1   34   32   32 o   5.2180   1.7760   5.4430   2.5840   4.9930   2.4360 0.4499000 3.551000 
1 1 1   34   32   33 o   9.9060   2.5590   10.350   3.6610   9.4590   3.5750 0.8943000 5.118000 
1 1 1   34   32   34 o   14.190   2.3350   11.430   3.6520   16.960   2.9120 -5.531000 4.671000 
1 1 1   34   32   35 o   10.090   2.2100   12.520   3.1570   7.6590   3.0940 4.864000 4.420000 
1 1 1   34   32   36 o   22.250   1.2150   21.370   1.8080   23.130   1.6220 -1.763000 2.429000 
1 1 1   34   32   37 o   14.980   1.8620   14.210   2.8000   15.750   2.4540 -1.543000 3.724000 
1 1 1   34   32   38 o   6.0570   1.9560   5.2620   2.5380   6.8520   2.9770 -1.590000 3.912000 
1 1 1   34   32   39 o   22.860   2.6330   17.870   4.3870   27.860   2.9110 -9.990000 5.265000 
1 1 1   34   33    0 o   17.230   2.5600   17.230   2.5600   17.230   2.5600 0.000000 0.000000 
1 1 1   34   33    1 o   10.760   2.4280   12.050   3.4110   9.4750   3.4550 2.575000 4.855000 
1 1 1   34   33    2 o   37.540   0.8529   36.920   1.2030   38.170   1.2090 -1.248000 1.706000 
1 1 1   34   33    3 o   51.880   0.7203   52.670   1.0790   51.090   0.9546 1.583000 1.441000 
1 1 1   34   33    4 o   26.190   1.1950   25.520   1.6230   26.860   1.7550 -1.343000 2.390000 
1 1 1   34   33    5 o   24.750   1.2360   24.880   1.7190   24.630   1.7760 0.2569000 2.471000 
1 1 1   34   33    6 o   27.570   1.1230   27.200   1.5650   27.940   1.6100 -0.7350000 2.245000 
1 1 1   34   33    7 o   51.330   0.6777   50.810   0.9402   51.850   0.9762 -1.043000 1.355000 
1 1 1   34   33    8 o   27.840   1.0930   26.920   1.5250   28.760   1.5670 -1.837000 2.187000 
1 1 1   34   33    9 o   43.200   0.7568   43.440   1.0630   42.970   1.0770 0.4660000 1.514000 
1 1 1   34   33   10 o   51.010   0.6670   50.530   0.9391   51.490   0.9475 -0.9603000 1.334000 
1 1 1   34   33   11 o   57.570   0.6583   57.160   0.9721   57.970   0.8880 -0.8026000 1.317000 
1 1 1   34   33   12 f   7.9390   2.2750   8.6180   3.3330   7.2610   3.0970 1.357000 4.550000 
1 1 1   34   33   13 o   48.930   0.6872   48.460   0.9373   49.410   1.0050 -0.9479000 1.374000 
1 1 1   34   33   14 o   28.780   1.0490   30.160   1.4470   27.390   1.5190 2.773000 2.098000 
1 1 1   34   33   15 o   46.840   0.6753   47.540   0.9680   46.140   0.9419 1.407000 1.351000 
1 1 1   34   33   16 o   46.120   0.6843   46.760   0.9598   45.480   0.9755 1.276000 1.369000 
1 1 1   34   33   17 o   11.420   2.2580   12.460   3.0810   10.390   3.3010 2.070000 4.515000 
1 1 1   34   33   18 f   14.740   2.0210   16.130   2.6120   13.350   3.0850 2.784000 4.042000 
1 1 1   34   33   19 o   55.970   0.6290   55.990   0.8989   55.940   0.8800 0.5142000E-01 1.258000 
1 1 1   34   33   20 o   6.0490   1.9560   6.7240   2.9410   5.3740   2.5800 1.350000 3.912000 
1 1 1   34   33   21 o   29.110   1.0760   31.150   1.5320   27.080   1.5100 4.073000 2.151000 
1 1 1   34   33   22 o   22.440   1.5420   26.230   1.6270   18.650   2.6200 7.576000 3.084000 
1 1 1   34   33   23 o   17.270   1.6420   15.720   2.6580   18.820   1.9300 -3.104000 3.285000 
1 1 1   34   33   24 o   9.7520   2.2680   8.6810   3.2020   10.820   3.2120 -2.142000 4.535000 
1 1 1   34   33   25 o   5.2970   1.7790   6.0220   2.7480   4.5710   2.2600 1.451000 3.558000 
1 1 1   34   33   26 o   21.260   1.6160   36.380   1.5460   6.1400   2.8380 30.24000 3.231000 
1 1 1   34   33   27 o   4.8680   2.3680   4.8680   2.3680  ?   ?       ?      ? 
1 1 1   34   33   28 o   13.240   2.0050   12.900   2.9010   13.590   2.7700 -0.6924000 4.010000 
1 1 1   34   33   29 o   7.5750   2.1640   7.5080   3.0570   7.6420   3.0630 -0.1341000 4.328000 
1 1 1   34   33   30 o   11.110   2.2380   11.800   3.1080   10.420   3.2220 1.378000 4.476000 
1 1 1   34   33   31 o   24.260   1.2450   23.870   1.6960   24.640   1.8220 -0.7727000 2.490000 
1 1 1   34   33   32 o   20.600   1.7840   19.520   2.6700   21.680   2.3670 -2.162000 3.568000 
1 1 1   34   33   33 o   10.410   2.1520   13.680   3.0470   7.1360   3.0410 6.547000 4.304000 
1 1 1   34   33   34 o   23.120   1.2440   23.910   1.7480   22.320   1.7690 1.591000 2.487000 
1 1 1   34   33   35 o   8.2610   2.2380   7.8700   3.1170   8.6510   3.2110 -0.7810000 4.476000 
1 1 1   34   33   36 o   10.930   2.1890   8.8030   3.2040   13.050   2.9830 -4.247000 4.378000 
1 1 1   34   33   37 o   11.610   2.2530   11.220   3.1800   12.000   3.1920 -0.7751000 4.505000 
1 1 1   34   34    0 o   29.010   2.3050   29.010   2.3050   29.010   2.3050 0.000000 0.000000 
1 1 1   34   34    1 o   40.480   1.1100   40.480   1.1100   40.480   1.1100 0.000000 0.000000 
1 1 1   34   34    2 o   8.3240   3.2660   8.3240   3.2660   8.3240   3.2660 0.000000 0.000000 
1 1 1   34   34    3 o   73.430   0.8175   73.430   0.8175   73.430   0.8175 0.000000 0.000000 
1 1 1   34   34    4 o   24.110   1.8270   24.110   1.8270   24.110   1.8270 0.000000 0.000000 
1 1 1   34   34    5 o   12.230   3.4520   12.230   3.4520   12.230   3.4520 0.000000 0.000000 
1 1 1   34   34    6 o   37.490   1.1790   37.490   1.1790   37.490   1.1790 0.000000 0.000000 
1 1 1   34   34    7 o   54.270   0.9589   54.270   0.9589   54.270   0.9589 0.000000 0.000000 
1 1 1   34   34    8 o   65.390   0.8327   65.390   0.8327   65.390   0.8327 0.000000 0.000000 
1 1 1   34   34    9 o   22.290   1.9790   22.290   1.9790   22.290   1.9790 0.000000 0.000000 
1 1 1   34   34   10 o   10.610   3.3990   10.610   3.3990   10.610   3.3990 0.000000 0.000000 
1 1 1   34   34   11 o   38.680   1.1960   38.680   1.1960   38.680   1.1960 0.000000 0.000000 
1 1 1   34   34   12 o   12.910   3.0980   12.910   3.0980   12.910   3.0980 0.000000 0.000000 
1 1 1   34   34   13 o   46.840   0.9749   46.840   0.9749   46.840   0.9749 0.000000 0.000000 
1 1 1   34   34   14 o   47.430   0.9355   47.430   0.9355   47.430   0.9355 0.000000 0.000000 
1 1 1   34   34   15 o   18.050   2.2380   18.050   2.2380   18.050   2.2380 0.000000 0.000000 
1 1 1   34   34   16 o   41.200   1.0740   41.200   1.0740   41.200   1.0740 0.000000 0.000000 
1 1 1   34   34   17 o   12.350   3.2760   12.350   3.2760   12.350   3.2760 0.000000 0.000000 
1 1 1   34   34   18 o   6.2790   2.8280   6.2790   2.8280   6.2790   2.8280 0.000000 0.000000 
1 1 1   34   34   19 o   61.290   0.9609   61.290   0.9609   61.290   0.9609 0.000000 0.000000 
1 1 1   34   34   20 o   5.5900   2.6150   5.5900   2.6150   5.5900   2.6150 0.000000 0.000000 
1 1 1   34   34   21 o   11.350   3.0930   11.350   3.0930   11.350   3.0930 0.000000 0.000000 
1 1 1   34   34   22 f   6.7610   2.9240   6.7610   2.9240   6.7610   2.9240 0.000000 0.000000 
1 1 1   34   34   23 o   12.900   2.9380   12.900   2.9380   12.900   2.9380 0.000000 0.000000 
1 1 1   34   34   24 o   28.180   1.3710   28.180   1.3710   28.180   1.3710 0.000000 0.000000 
1 1 1   34   34   25 o   4.4030   2.2100   4.4030   2.2100   4.4030   2.2100 0.000000 0.000000 
1 1 1   34   34   26 o   8.3470   3.1420   8.3470   3.1420   8.3470   3.1420 0.000000 0.000000 
1 1 1   34   34   27 o   15.730   2.4460   15.730   2.4460   15.730   2.4460 0.000000 0.000000 
1 1 1   34   34   28 o   11.490   3.1450   11.490   3.1450   11.490   3.1450 0.000000 0.000000 
1 1 1   34   34   29 o   5.7350   2.6720   5.7350   2.6720   5.7350   2.6720 0.000000 0.000000 
1 1 1   34   34   30 o   11.890   3.5890   11.890   3.5890   11.890   3.5890 0.000000 0.000000 
1 1 1   34   34   31 o   23.980   1.7220   23.980   1.7220   23.980   1.7220 0.000000 0.000000 
1 1 1   34   34   32 o   9.0960   3.3290   9.0960   3.3290   9.0960   3.3290 0.000000 0.000000 
1 1 1   34   34   33 o   25.740   1.5360   25.740   1.5360   25.740   1.5360 0.000000 0.000000 
1 1 1   34   34   34 o   8.6500   3.2270   8.6500   3.2270   8.6500   3.2270 0.000000 0.000000 
1 1 1   34   34   35 o   9.9190   3.2680   9.9190   3.2680   9.9190   3.2680 0.000000 0.000000 
1 1 1   34   34   36 o   23.430   1.6360   23.430   1.6360   23.430   1.6360 0.000000 0.000000 
1 1 1   35    0    0 o   70.820   1.0940   70.820   1.0940   70.820   1.0940 0.000000 0.000000 
1 1 1   35    0    1 o   10.030   3.2410   10.030   3.2410   10.030   3.2410 0.000000 0.000000 
1 1 1   35    0    2 o   36.950   1.0740   36.950   1.0740   36.950   1.0740 0.000000 0.000000 
1 1 1   35    0    3 o   69.100   0.7717   69.100   0.7717   69.100   0.7717 0.000000 0.000000 
1 1 1   35    0    4 o   66.800   0.7748   66.800   0.7748   66.800   0.7748 0.000000 0.000000 
1 1 1   35    0    5 o   65.720   0.7816   65.720   0.7816   65.720   0.7816 0.000000 0.000000 
1 1 1   35    0    6 o   47.430   0.8970   47.430   0.8970   47.430   0.8970 0.000000 0.000000 
1 1 1   35    0    7 o   26.520   1.4170   26.520   1.4170   26.520   1.4170 0.000000 0.000000 
1 1 1   35    0    8 o   24.260   1.5520   24.260   1.5520   24.260   1.5520 0.000000 0.000000 
1 1 1   35    0    9 o   52.920   0.8296   52.920   0.8296   52.920   0.8296 0.000000 0.000000 
1 1 1   35    0   10 o   10.680   3.1530   10.680   3.1530   10.680   3.1530 0.000000 0.000000 
1 1 1   35    0   11 f   93.670   0.7743   93.670   0.7743   93.670   0.7743 0.000000 0.000000 
1 1 1   35    0   12 o   19.340   1.8990   19.340   1.8990   19.340   1.8990 0.000000 0.000000 
1 1 1   35    0   13 o   48.510   0.8606   48.510   0.8606   48.510   0.8606 0.000000 0.000000 
1 1 1   35    0   14 o   5.5880   2.6000   5.5880   2.6000   5.5880   2.6000 0.000000 0.000000 
1 1 1   35    0   15 o   16.800   2.0750   16.800   2.0750   16.800   2.0750 0.000000 0.000000 
1 1 1   35    0   16 o   80.450   0.7385   80.450   0.7385   80.450   0.7385 0.000000 0.000000 
1 1 1   35    0   17 o   5.6940   2.5970   5.6940   2.5970   5.6940   2.5970 0.000000 0.000000 
1 1 1   35    0   18 o   61.300   1.1170   61.300   1.1170   61.300   1.1170 0.000000 0.000000 
1 1 1   35    0   19 o   36.440   1.0290   36.440   1.0290   36.440   1.0290 0.000000 0.000000 
1 1 1   35    0   20 o   28.450   1.2680   28.450   1.2680   28.450   1.2680 0.000000 0.000000 
1 1 1   35    0   21 o   93.310   0.7653   93.310   0.7653   93.310   0.7653 0.000000 0.000000 
1 1 1   35    0   22 o   66.680   0.7481   66.680   0.7481   66.680   0.7481 0.000000 0.000000 
1 1 1   35    0   23 o   58.110   0.7948   58.110   0.7948   58.110   0.7948 0.000000 0.000000 
1 1 1   35    0   24 o   15.180   2.4850   15.180   2.4850   15.180   2.4850 0.000000 0.000000 
1 1 1   35    0   25 o  104.900   0.8119  104.900   0.8119  104.900   0.8119 0.000000 0.000000 
1 1 1   35    0   26 o   69.960   0.7516   69.960   0.7516   69.960   0.7516 0.000000 0.000000 
1 1 1   35    0   27 o  137.900   0.9630  137.900   0.9630  137.900   0.9630 0.000000 0.000000 
1 1 1   35    0   28 o   28.960   1.3570   28.960   1.3570   28.960   1.3570 0.000000 0.000000 
1 1 1   35    0   29 o   21.050   1.8520   21.050   1.8520   21.050   1.8520 0.000000 0.000000 
1 1 1   35    0   30 o   32.960   1.1810   32.960   1.1810   32.960   1.1810 0.000000 0.000000 
1 1 1   35    0   31 o   36.000   1.1360   36.000   1.1360   36.000   1.1360 0.000000 0.000000 
1 1 1   35    0   32 o   33.310   1.2410   33.310   1.2410   33.310   1.2410 0.000000 0.000000 
1 1 1   35    0   33 o   62.630   0.7895   62.630   0.7895   62.630   0.7895 0.000000 0.000000 
1 1 1   35    0   34 o   8.9230   3.2170   8.9230   3.2170   8.9230   3.2170 0.000000 0.000000 
1 1 1   35    0   35 o   67.640   0.7843   67.640   0.7843   67.640   0.7843 0.000000 0.000000 
1 1 1   35    0   36 o   35.440   1.1550   35.440   1.1550   35.440   1.1550 0.000000 0.000000 
1 1 1   35    0   37 o   40.100   1.3100   40.100   1.3100   40.100   1.3100 0.000000 0.000000 
1 1 1   35    0   38 o   19.530   2.1560   19.530   2.1560   19.530   2.1560 0.000000 0.000000 
1 1 1   35    0   39 o   17.000   2.2480   17.000   2.2480   17.000   2.2480 0.000000 0.000000 
1 1 1   35    0   40 o   23.280   1.5670   23.280   1.5670   23.280   1.5670 0.000000 0.000000 
1 1 1   35    0   41 o   29.270   1.2540   29.270   1.2540   29.270   1.2540 0.000000 0.000000 
1 1 1   35    0   42 o   4.2160   2.0980   4.2160   2.0980   4.2160   2.0980 0.000000 0.000000 
1 1 1   35    0   43 f   8.4210   3.0690   8.4210   3.0690   8.4210   3.0690 0.000000 0.000000 
1 1 1   35    0   44 o   29.160   1.2580   29.160   1.2580   29.160   1.2580 0.000000 0.000000 
1 1 1   35    0   45 f   5.1370   2.4400   5.1370   2.4400   5.1370   2.4400 0.000000 0.000000 
1 1 1   35    0   46 o   33.690   1.0890   33.690   1.0890   33.690   1.0890 0.000000 0.000000 
1 1 1   35    0   47 o   17.910   2.3290   17.910   2.3290   17.910   2.3290 0.000000 0.000000 
1 1 1   35    0   48 o   9.2740   3.0510   9.2740   3.0510   9.2740   3.0510 0.000000 0.000000 
1 1 1   35    0   49 o   4.8950   2.3360   4.8950   2.3360   4.8950   2.3360 0.000000 0.000000 
1 1 1   35    0   50 o   30.500   1.1560   30.500   1.1560   30.500   1.1560 0.000000 0.000000 
1 1 1   35    0   51 o   5.9310   2.5860   5.9310   2.5860   5.9310   2.5860 0.000000 0.000000 
1 1 1   35    0   52 o   8.1150   2.8910   8.1150   2.8910   8.1150   2.8910 0.000000 0.000000 
1 1 1   35    1    0 o   47.560   0.8775   47.560   0.8775   47.560   0.8775 0.000000 0.000000 
1 1 1   35    1    1 o   18.410   1.4790   17.580   2.1950   19.240   1.9830 -1.661000 2.958000 
1 1 1   35    1    2 o   39.170   0.7332   39.790   1.0230   38.560   1.0510 1.232000 1.466000 
1 1 1   35    1    3 o   36.530   0.7746   36.490   1.1030   36.580   1.0880 -0.9203000E-01 1.549000 
1 1 1   35    1    4 o   53.650   0.5886   53.010   0.8304   54.290   0.8343 -1.276000 1.177000 
1 1 1   35    1    5 o   47.090   0.6247   47.530   0.8772   46.660   0.8895 0.8767000 1.249000 
1 1 1   35    1    6 o   37.440   0.8677   37.480   1.1640   37.410   1.2870 0.7506000E-01 1.735000 
1 1 1   35    1    7 o   19.740   1.3330   18.720   1.9900   20.760   1.7740 -2.034000 2.666000 
1 1 1   35    1    8 o   80.660   0.5261   80.340   0.7420   80.990   0.7460 -0.6409000 1.052000 
1 1 1   35    1    9 o   60.940   0.5469   60.590   0.7629   61.280   0.7838 -0.6895000 1.094000 
1 1 1   35    1   10 o   27.280   0.9740   27.010   1.3890   27.550   1.3660 -0.5434000 1.948000 
1 1 1   35    1   11 o   84.360   0.5357   84.340   0.7584   84.380   0.7569 -0.4330000E-01 1.071000 
1 1 1   35    1   12 o   80.600   0.5304   80.160   0.7502   81.040   0.7500 -0.8839000 1.061000 
1 1 1   35    1   13 o   76.710   0.5180   75.970   0.7290   77.450   0.7360 -1.484000 1.036000 
1 1 1   35    1   14 o   33.860   0.7729   34.340   1.0610   33.380   1.1240 0.9631000 1.546000 
1 1 1   35    1   15 o   17.090   1.5020   15.450   2.2890   18.730   1.9470 -3.279000 3.005000 
1 1 1   35    1   16 o   68.410   0.5163   67.790   0.7219   69.030   0.7384 -1.239000 1.033000 
1 1 1   35    1   17 o   19.620   1.3000   19.340   1.8280   19.900   1.8500 -0.5606000 2.601000 
1 1 1   35    1   18 o   65.720   0.5198   65.340   0.7364   66.110   0.7337 -0.7680000 1.040000 
1 1 1   35    1   19 o   36.410   0.7032   35.350   1.0270   37.470   0.9613 -2.119000 1.406000 
1 1 1   35    1   20 o   24.720   1.0250   25.520   1.4420   23.930   1.4580 1.591000 2.051000 
1 1 1   35    1   21 o   85.340   0.5660   85.890   0.8572   84.800   0.7393 1.095000 1.132000 
1 1 1   35    1   22 o   77.340   0.5289   77.120   0.7449   77.570   0.7509 -0.4455000 1.058000 
1 1 1   35    1   23 o   93.200   0.5420   93.610   0.7664   92.790   0.7668 0.8253000 1.084000 
1 1 1   35    1   24 o  104.800   0.5741  104.100   0.8084  105.500   0.8155 -1.461000 1.148000 
1 1 1   35    1   25 o   25.570   1.0430   24.440   1.5400   26.710   1.4070 -2.265000 2.086000 
1 1 1   35    1   26 o   21.920   1.2340   23.220   1.6710   20.620   1.8160 2.598000 2.468000 
1 1 1   35    1   27 f  109.700   0.5886  109.900   0.8318  109.500   0.8331 0.3818000 1.177000 
1 1 1   35    1   28 o   25.930   1.0450   25.190   1.5600   26.670   1.3910 -1.483000 2.090000 
1 1 1   35    1   29 o   13.210   2.0370   13.800   2.7740   12.630   2.9830 1.177000 4.074000 
1 1 1   35    1   30 o   43.990   0.6666   43.880   0.9427   44.100   0.9428 -0.2203000 1.333000 
1 1 1   35    1   31 f   32.880   0.8712   31.860   1.2760   33.890   1.1860 -2.029000 1.742000 
1 1 1   35    1   32 o   46.140   0.6642   45.360   0.9519   46.920   0.9267 -1.561000 1.328000 
1 1 1   35    1   33 o   43.780   0.6878   43.450   0.9929   44.110   0.9519 -0.6606000 1.376000 
1 1 1   35    1   34 o   9.6270   2.2860   8.2450   3.2350   11.010   3.2320 -2.765000 4.573000 
1 1 1   35    1   35 o   47.670   0.6516   48.460   0.9270   46.880   0.9159 1.573000 1.303000 
1 1 1   35    1   36 o   50.120   0.6254   49.810   0.8905   50.420   0.8783 -0.6164000 1.251000 
1 1 1   35    1   37 o   52.770   0.6078   53.060   0.8562   52.480   0.8630 0.5758000 1.216000 
1 1 1   35    1   38 o   18.170   1.5060   19.150   2.0190   17.180   2.2340 1.975000 3.011000 
1 1 1   35    1   39 o   24.480   1.0820   23.810   1.5970   25.140   1.4600 -1.323000 2.164000 
1 1 1   35    1   40 o   12.490   2.0720   13.250   2.7740   11.740   3.0780 1.506000 4.144000 
1 1 1   35    1   41 o   31.880   0.8397   31.130   1.2150   32.640   1.1590 -1.511000 1.679000 
1 1 1   35    1   42 o   23.150   1.0890   23.690   1.4950   22.600   1.5860 1.092000 2.179000 
1 1 1   35    1   43 o   11.570   2.0940   11.360   2.9790   11.780   2.9440 -0.4200000 4.188000 
1 1 1   35    1   44 o   30.280   0.9840   27.950   1.4640   32.620   1.3150 -4.669000 1.968000 
1 1 1   35    1   45 o   6.4280   1.9750   6.0710   2.7100   6.7850   2.8740 -0.7141000 3.950000 
1 1 1   35    1   46 o   9.2570   2.1580   10.790   3.0640   7.7210   3.0390 3.071000 4.316000 
1 1 1   35    1   47 o   10.010   2.2490   9.7330   3.1790   10.280   3.1830 -0.5455000 4.499000 
1 1 1   35    1   48 o   12.380   1.9300   12.680   2.6550   12.070   2.8020 0.6111000 3.860000 
1 1 1   35    1   49 o   6.2490   1.9040   5.6040   2.5640   6.8930   2.8160 -1.290000 3.808000 
1 1 1   35    1   50 o   20.050   1.1580   20.500   1.6810   19.590   1.5930 0.9098000 2.316000 
1 1 1   35    1   51 o   6.8400   1.9460   8.1090   2.9790   5.5720   2.5060 2.538000 3.893000 
1 1 1   35    1   52 o   8.7860   2.1400   7.7630   2.9780   9.8080   3.0750 -2.045000 4.281000 
1 1 1   35    2    0 o   12.500   3.0490   12.500   3.0490   12.500   3.0490 0.000000 0.000000 
1 1 1   35    2    1 f   44.900   0.6664   44.850   0.9359   44.950   0.9489 -0.1044000 1.333000 
1 1 1   35    2    2 o   30.840   0.8982   30.350   1.2960   31.340   1.2440 -0.9926000 1.796000 
1 1 1   35    2    3 o   26.040   1.0380   26.010   1.4530   26.080   1.4830 -0.6452000E-01 2.077000 
1 1 1   35    2    4 o   32.300   0.9253   32.620   1.4140   31.990   1.1940 0.6249000 1.851000 
1 1 1   35    2    5 f   35.190   0.8732   35.280   1.1120   35.100   1.3460 0.1858000 1.746000 
1 1 1   35    2    6 o   53.210   0.8512   49.990   1.2390   56.430   1.1670 -6.438000 1.702000 
1 1 1   35    2    7 o   42.280   0.7619   43.420   0.9498   41.140   1.1920 2.280000 1.524000 
1 1 1   35    2    8 o   82.780   0.5391   82.890   0.7593   82.670   0.7655 0.2212000 1.078000 
1 1 1   35    2    9 o   49.500   0.6144   49.810   0.8701   49.190   0.8678 0.6267000 1.229000 
1 1 1   35    2   10 o   41.800   0.6645   41.940   0.9474   41.670   0.9322 0.2735000 1.329000 
1 1 1   35    2   11 o   84.470   0.5298   84.620   0.7478   84.320   0.7506 0.2978000 1.060000 
1 1 1   35    2   12 o  111.400   0.5893  111.200   0.8305  111.700   0.8361 -0.5341000 1.179000 
1 1 1   35    2   13 o   90.130   0.5394   89.830   0.7640   90.420   0.7618 -0.5877000 1.079000 
1 1 1   35    2   14 o   39.420   0.6897   39.140   0.9707   39.690   0.9799 -0.5534000 1.379000 
1 1 1   35    2   15 o   25.360   0.9780   25.560   1.3780   25.150   1.3890 0.4032000 1.956000 
1 1 1   35    2   16 f   34.340   0.7406   34.140   1.0540   34.550   1.0400 -0.4141000 1.481000 
1 1 1   35    2   17 o   38.950   0.6833   38.580   0.9911   39.310   0.9410 -0.7307000 1.367000 
1 1 1   35    2   18 o   34.790   0.7432   33.890   1.0670   35.700   1.0350 -1.808000 1.486000 
1 1 1   35    2   19 o   23.150   1.0600   22.460   1.5780   23.850   1.4160 -1.390000 2.120000 
1 1 1   35    2   20 o   44.860   0.6102   44.370   0.8434   45.340   0.8819 -0.9735000 1.220000 
1 1 1   35    2   21 o   53.940   0.5694   53.930   0.8103   53.950   0.8002 -0.2511000E-01 1.139000 
1 1 1   35    2   22 o   66.910   0.5264   67.030   0.7468   66.800   0.7420 0.2294000 1.053000 
1 1 1   35    2   23 o   77.910   0.5299   77.820   0.7488   78.010   0.7501 -0.1900000 1.060000 
1 1 1   35    2   24 o   89.420   0.5427   89.570   0.7678   89.280   0.7673 0.2895000 1.085000 
1 1 1   35    2   25 o   40.280   0.7011   40.920   0.9843   39.630   0.9985 1.291000 1.402000 
1 1 1   35    2   26 o   57.000   0.5636   57.150   0.7900   56.850   0.8040 0.3008000 1.127000 
1 1 1   35    2   27 o   62.040   0.5533   62.430   0.7745   61.650   0.7904 0.7796000 1.107000 
1 1 1   35    2   28 o   66.270   0.5467   66.420   0.7710   66.110   0.7754 0.3100000 1.093000 
1 1 1   35    2   29 f   12.550   2.0770   10.160   3.2390   14.940   2.6020 -4.784000 4.155000 
1 1 1   35    2   30 o   35.530   0.7933   36.160   1.0980   34.890   1.1450 1.274000 1.587000 
1 1 1   35    2   31 o   41.600   0.6999   41.910   0.9864   41.300   0.9930 0.6082000 1.400000 
1 1 1   35    2   32 o   32.460   0.8560   33.000   1.1770   31.910   1.2430 1.082000 1.712000 
1 1 1   35    2   33 o   50.210   0.6255   50.130   0.8672   50.290   0.9016 -0.1633000 1.251000 
1 1 1   35    2   34 o   39.030   0.7637   39.440   1.0470   38.610   1.1120 0.8230000 1.527000 
1 1 1   35    2   35 o   49.510   0.6394   48.760   0.9106   50.260   0.8978 -1.506000 1.279000 
1 1 1   35    2   36 o   48.550   0.6548   48.350   0.9260   48.750   0.9259 -0.4017000 1.310000 
1 1 1   35    2   37 o   45.890   0.7049   45.490   0.9494   46.300   1.0420 -0.8062000 1.410000 
1 1 1   35    2   38 o   9.2440   2.3410   8.2190   3.1960   10.270   3.4230 -2.049000 4.683000 
1 1 1   35    2   39 o   38.400   0.7230   37.960   1.0250   38.840   1.0200 -0.8770000 1.446000 
1 1 1   35    2   40 o   7.7480   2.1750   8.2040   3.1290   7.2920   3.0230 0.9122000 4.350000 
1 1 1   35    2   41 o   36.540   0.7406   38.350   0.9821   34.730   1.1090 3.623000 1.481000 
1 1 1   35    2   42 o   14.980   1.7430   13.370   2.6980   16.590   2.2060 -3.218000 3.485000 
1 1 1   35    2   43 o   6.9320   1.9930   8.5250   3.1060   5.3380   2.4980 3.186000 3.986000 
1 1 1   35    2   44 o   31.630   0.8779   32.550   1.3010   30.720   1.1780 1.829000 1.756000 
1 1 1   35    2   45 o   13.030   1.9480   12.290   2.8850   13.770   2.6200 -1.482000 3.897000 
1 1 1   35    2   46 o   23.480   1.1010   25.400   1.4450   21.570   1.6610 3.829000 2.202000 
1 1 1   35    2   47 o   7.3210   2.1760   6.7150   2.8990   7.9280   3.2470 -1.213000 4.353000 
1 1 1   35    2   48 o   9.4840   1.9940   11.730   2.7830   7.2330   2.8570 4.501000 3.988000 
1 1 1   35    2   49 o   17.310   1.2970   16.710   1.9110   17.920   1.7540 -1.205000 2.594000 
1 1 1   35    2   50 o   22.890   1.0150   22.410   1.5080   23.380   1.3590 -0.9746000 2.030000 
1 1 1   35    2   51 o   7.3800   2.0630   7.8870   2.9550   6.8730   2.8810 1.013000 4.127000 
1 1 1   35    2   52 o   14.710   1.6820   16.800   1.9830   12.620   2.7180 4.179000 3.365000 
1 1 1   35    3    0 o   16.130   2.3740   16.130   2.3740   16.130   2.3740 0.000000 0.000000 
1 1 1   35    3    1 o   86.760   0.5422   86.390   0.7651   87.130   0.7683 -0.7428000 1.084000 
1 1 1   35    3    2 o   41.690   0.7026   40.940   0.9956   42.440   0.9918 -1.503000 1.405000 
1 1 1   35    3    3 o   29.670   0.9319   29.070   1.3560   30.260   1.2790 -1.187000 1.864000 
1 1 1   35    3    4 o   11.080   2.0720   14.160   2.6600   7.9950   3.1790 6.169000 4.145000 
1 1 1   35    3    5 o   36.060   1.1080   38.510   1.5280   33.600   1.6050 4.912000 2.216000 
1 1 1   35    3    6 o   34.480   0.9414   34.890   1.2970   34.080   1.3650 0.8123000 1.883000 
1 1 1   35    3    7 o   79.640   0.5319   79.970   0.7476   79.300   0.7569 0.6673000 1.064000 
1 1 1   35    3    8 o   66.990   0.5372   66.160   0.7630   67.810   0.7564 -1.653000 1.074000 
1 1 1   35    3    9 o   34.380   0.7879   35.240   1.0730   33.510   1.1540 1.728000 1.576000 
1 1 1   35    3   10 o   60.810   0.5479   61.050   0.7708   60.570   0.7790 0.4816000 1.096000 
1 1 1   35    3   11 o   50.860   0.5985   50.400   0.8581   51.330   0.8347 -0.9303000 1.197000 
1 1 1   35    3   12 o   63.510   0.5458   62.530   0.7707   64.480   0.7730 -1.944000 1.092000 
1 1 1   35    3   13 o   55.610   0.5592   55.020   0.7948   56.190   0.7870 -1.168000 1.118000 
1 1 1   35    3   14 o   16.610   1.5840   17.930   2.0420   15.290   2.4210 2.643000 3.167000 
1 1 1   35    3   15 o   33.900   0.7826   33.760   1.1210   34.050   1.0930 -0.2905000 1.565000 
1 1 1   35    3   16 o   9.2630   2.1380   7.6190   3.0450   10.910   3.0030 -3.289000 4.276000 
1 1 1   35    3   17 o   36.480   0.7344   35.380   1.0610   37.570   1.0160 -2.189000 1.469000 
1 1 1   35    3   18 o   63.010   0.5225   63.300   0.7544   62.730   0.7231 0.5686000 1.045000 
1 1 1   35    3   19 o   23.480   1.0560   22.890   1.4810   24.070   1.5060 -1.188000 2.112000 
1 1 1   35    3   20 o   55.730   0.5513   55.830   0.7757   55.640   0.7835 0.1972000 1.103000 
1 1 1   35    3   21 o   23.880   1.0680   23.090   1.5370   24.670   1.4840 -1.581000 2.136000 
1 1 1   35    3   22 o   24.270   1.2520   22.060   1.9400   26.480   1.5820 -4.426000 2.503000 
1 1 1   35    3   23 o   36.680   0.7472   36.640   1.0630   36.720   1.0500 -0.8908000E-01 1.494000 
1 1 1   35    3   24 o   41.960   0.6787   41.420   0.9548   42.500   0.9648 -1.077000 1.357000 
1 1 1   35    3   25 o   73.530   0.5315   73.960   0.7499   73.100   0.7533 0.8608000 1.063000 
1 1 1   35    3   26 o   62.040   0.5439   62.770   0.7661   61.300   0.7722 1.471000 1.088000 
1 1 1   35    3   27 o   13.800   1.9490   12.710   2.9420   14.900   2.5570 -2.191000 3.898000 
1 1 1   35    3   28 o   59.280   0.5650   58.510   0.7931   60.050   0.8049 -1.538000 1.130000 
1 1 1   35    3   29 o   46.680   0.6402   46.110   0.9137   47.250   0.8971 -1.134000 1.280000 
1 1 1   35    3   30 o   14.710   1.9100   16.090   2.4730   13.330   2.9120 2.760000 3.821000 
1 1 1   35    3   31 o   38.070   0.7620   37.810   1.0840   38.320   1.0720 -0.5125000 1.524000 
1 1 1   35    3   32 o   10.860   2.2410   12.540   3.0450   9.1860   3.2890 3.356000 4.482000 
1 1 1   35    3   33 o   9.9270   2.1400   12.810   3.0430   7.0410   3.0090 5.771000 4.279000 
1 1 1   35    3   34 o   33.720   0.8494   33.600   1.2210   33.830   1.1820 -0.2271000 1.699000 
1 1 1   35    3   35 o   34.450   0.8447   33.530   1.2190   35.380   1.1700 -1.853000 1.689000 
1 1 1   35    3   36 o   32.970   0.8635   32.910   1.2340   33.030   1.2090 -0.1197000 1.727000 
1 1 1   35    3   37 o   50.450   0.6348   51.170   0.8657   49.740   0.9286 1.436000 1.270000 
1 1 1   35    3   38 o   14.170   2.0470   12.110   3.0630   16.220   2.7170 -4.111000 4.095000 
1 1 1   35    3   39 o   36.100   0.7721   35.950   1.0930   36.250   1.0910 -0.2995000 1.544000 
1 1 1   35    3   40 o   35.430   0.7762   35.030   1.1110   35.830   1.0850 -0.8061000 1.552000 
1 1 1   35    3   41 o   24.440   1.0750   24.710   1.5070   24.160   1.5340 0.5582000 2.150000 
1 1 1   35    3   42 o   5.8870   1.8990   7.1770   3.0590   4.5970   2.2530 2.580000 3.799000 
1 1 1   35    3   43 o   7.2330   2.0820   7.1290   2.9190   7.3370   2.9700 -0.2078000 4.164000 
1 1 1   35    3   44 o   16.400   1.6560   14.320   2.7290   18.480   1.8760 -4.161000 3.311000 
1 1 1   35    3   45 o   19.370   1.2880   18.190   1.9120   20.550   1.7250 -2.359000 2.575000 
1 1 1   35    3   46 o   30.740   0.8199   31.080   1.2000   30.400   1.1170 0.6858000 1.640000 
1 1 1   35    3   47 o   12.930   1.9510   14.330   2.6220   11.530   2.8890 2.796000 3.901000 
1 1 1   35    3   48 o   12.640   2.2450   14.090   2.4380   11.190   3.7700 2.905000 4.489000 
1 1 1   35    3   49 o   15.680   1.5500   13.830   2.3490   17.530   2.0240 -3.707000 3.101000 
1 1 1   35    3   50 o   25.770   0.9519   25.310   1.3660   26.240   1.3260 -0.9317000 1.904000 
1 1 1   35    3   51 o   9.1920   2.1190   10.040   2.9530   8.3430   3.0390 1.697000 4.237000 
1 1 1   35    3   52 o   14.540   1.6800   15.530   2.1660   13.550   2.5680 1.982000 3.360000 
1 1 1   35    4    0 o   62.330   0.9050   62.330   0.9050   62.330   0.9050 0.000000 0.000000 
1 1 1   35    4    1 o   63.690   0.5541   64.150   0.7897   63.230   0.7775 0.9247000 1.108000 
1 1 1   35    4    2 o   33.120   0.8398   32.540   1.1780   33.710   1.1980 -1.169000 1.680000 
1 1 1   35    4    3 o   30.600   1.0140   31.090   1.2930   30.110   1.5620 0.9756000 2.027000 
1 1 1   35    4    4 o   24.930   1.2860   27.520   1.3510   22.340   2.1890 5.181000 2.572000 
1 1 1   35    4    5 o   32.830   0.8424   33.540   1.1970   32.120   1.1860 1.429000 1.685000 
1 1 1   35    4    6 o   24.630   1.0630   24.860   1.5060   24.400   1.5000 0.4574000 2.126000 
1 1 1   35    4    7 o   62.580   0.5510   62.850   0.7859   62.310   0.7726 0.5358000 1.102000 
1 1 1   35    4    8 o   59.190   0.5533   58.930   0.7928   59.450   0.7721 -0.5140000 1.107000 
1 1 1   35    4    9 o   19.660   1.3160   22.140   1.5820   17.170   2.1030 4.965000 2.631000 
1 1 1   35    4   10 o   66.190   0.5335   65.040   0.7545   67.340   0.7544 -2.297000 1.067000 
1 1 1   35    4   11 o   43.350   0.6578   43.680   0.9232   43.020   0.9373 0.6682000 1.316000 
1 1 1   35    4   12 o  104.400   0.5732  104.600   0.8131  104.100   0.8082 0.4236000 1.146000 
1 1 1   35    4   13 o   28.990   0.9318   28.790   1.3430   29.190   1.2920 -0.3928000 1.864000 
1 1 1   35    4   14 o   49.640   0.5723   50.330   0.8045   48.960   0.8143 1.378000 1.145000 
1 1 1   35    4   15 o   11.080   2.1090   10.590   3.0120   11.570   2.9540 -0.9808000 4.218000 
1 1 1   35    4   16 o   29.650   0.8561   29.850   1.1670   29.440   1.2530 0.4142000 1.712000 
1 1 1   35    4   17 o   38.310   0.6859   38.010   0.9805   38.610   0.9595 -0.6048000 1.372000 
1 1 1   35    4   18 f   69.690   0.5197   69.910   0.7252   69.460   0.7446 0.4454000 1.039000 
1 1 1   35    4   19 o   28.000   0.9175   27.700   1.3370   28.310   1.2560 -0.6118000 1.835000 
1 1 1   35    4   20 o   12.050   2.0660   11.820   2.9040   12.280   2.9390 -0.4658000 4.132000 
1 1 1   35    4   21 o   53.320   0.5527   53.780   0.7598   52.860   0.8027 0.9225000 1.105000 
1 1 1   35    4   22 o   35.550   0.7647   34.900   1.0860   36.190   1.0770 -1.286000 1.529000 
1 1 1   35    4   23 o   51.420   0.5923   51.580   0.8224   51.270   0.8526 0.3092000 1.185000 
1 1 1   35    4   24 o   47.000   0.6099   46.120   0.8621   47.880   0.8629 -1.752000 1.220000 
1 1 1   35    4   25 f   73.620   0.5290   73.480   0.7444   73.760   0.7519 -0.2829000 1.058000 
1 1 1   35    4   26 o   34.350   0.7936   34.270   1.1050   34.440   1.1390 -0.1684000 1.587000 
1 1 1   35    4   27 o   7.3880   2.1490   7.8430   3.0860   6.9330   2.9910 0.9099000 4.298000 
1 1 1   35    4   28 o   85.200   0.5424   84.740   0.7584   85.650   0.7756 -0.9011000 1.085000 
1 1 1   35    4   29 o   48.510   0.6332   48.070   0.8798   48.960   0.9109 -0.8987000 1.266000 
1 1 1   35    4   30 f   36.330   0.7830   35.770   1.1040   36.890   1.1110 -1.116000 1.566000 
1 1 1   35    4   31 o   20.130   1.3860   18.200   2.1190   22.070   1.7880 -3.869000 2.773000 
1 1 1   35    4   32 o   38.090   0.7461   37.290   1.0780   38.900   1.0320 -1.615000 1.492000 
1 1 1   35    4   33 o   34.480   0.8071   34.830   1.1320   34.140   1.1510 0.6908000 1.614000 
1 1 1   35    4   34 o   34.200   0.9061   33.910   1.1840   34.500   1.3720 -0.5957000 1.812000 
1 1 1   35    4   35 o   12.940   2.0650   15.980   2.4540   9.8970   3.3220 6.081000 4.130000 
1 1 1   35    4   36 o   30.790   0.9082   30.100   1.2990   31.480   1.2690 -1.382000 1.816000 
1 1 1   35    4   37 o   56.200   0.6344   56.380   0.8223   56.020   0.9662 0.3653000 1.269000 
1 1 1   35    4   38 o   10.320   2.2200   13.430   3.1450   7.2190   3.1350 6.209000 4.441000 
1 1 1   35    4   39 o   34.620   0.8073   34.120   1.1550   35.120   1.1280 -0.9971000 1.615000 
1 1 1   35    4   40 o   30.920   0.8623   30.460   1.2310   31.380   1.2080 -0.9252000 1.725000 
1 1 1   35    4   41 o   22.450   1.1310   21.990   1.6200   22.900   1.5790 -0.9074000 2.262000 
1 1 1   35    4   42 o   11.110   1.9840   13.740   2.4710   8.4700   3.1050 5.274000 3.968000 
1 1 1   35    4   43 o   11.370   2.0930   10.990   3.0110   11.750   2.9080 -0.7596000 4.186000 
1 1 1   35    4   44 o   20.330   1.2690   18.560   2.0930   22.100   1.4350 -3.545000 2.537000 
1 1 1   35    4   45 o   24.300   0.9763   24.140   1.3930   24.460   1.3680 -0.3252000 1.953000 
1 1 1   35    4   46 o   27.420   0.9025   28.100   1.3040   26.750   1.2490 1.351000 1.805000 
1 1 1   35    4   47 o   8.7490   2.2550   9.5650   3.2510   7.9340   3.1270 1.631000 4.511000 
1 1 1   35    4   48 o   15.700   1.6110   17.540   1.9600   13.870   2.5570 3.676000 3.222000 
1 1 1   35    4   49 o   7.3230   2.0880   7.5300   2.9470   7.1160   2.9580 0.4143000 4.175000 
1 1 1   35    4   50 o   30.190   0.8358   30.620   1.1470   29.760   1.2160 0.8588000 1.672000 
1 1 1   35    4   51 o   9.2640   2.1610   9.4760   2.9950   9.0510   3.1160 0.4242000 4.322000 
1 1 1   35    4   52 o   13.750   2.1000   13.330   3.1380   14.170   2.7910 -0.8465000 4.199000 
1 1 1   35    5    0 o   29.250   1.4620   29.250   1.4620   29.250   1.4620 0.000000 0.000000 
1 1 1   35    5    1 o   50.790   0.7087   50.000   0.9834   51.570   1.0210 -1.577000 1.417000 
1 1 1   35    5    2 o   22.970   1.3070   23.550   1.9760   22.380   1.7110 1.174000 2.614000 
1 1 1   35    5    3 o   27.000   1.2480   27.160   1.5740   26.830   1.9380 0.3274000 2.497000 
1 1 1   35    5    4 o   19.090   1.3930   21.390   1.7430   16.790   2.1740 4.595000 2.786000 
1 1 1   35    5    5 o   50.960   0.6000   49.760   0.8428   52.160   0.8543 -2.402000 1.200000 
1 1 1   35    5    6 o   64.070   0.5450   64.490   0.7678   63.640   0.7736 0.8491000 1.090000 
1 1 1   35    5    7 o   94.830   0.5556   94.070   0.7798   95.580   0.7916 -1.501000 1.111000 
1 1 1   35    5    8 o   45.500   0.6322   44.670   0.8840   46.330   0.9040 -1.663000 1.264000 
1 1 1   35    5    9 o   37.140   0.7234   36.620   1.0160   37.660   1.0300 -1.036000 1.447000 
1 1 1   35    5   10 o   68.830   0.5274   68.790   0.7471   68.870   0.7447 -0.8780000E-01 1.055000 
1 1 1   35    5   11 o   11.930   2.0870   10.400   3.2130   13.460   2.6650 -3.064000 4.174000 
1 1 1   35    5   12 o   82.590   0.5309   82.090   0.7582   83.090   0.7432 -0.9953000 1.062000 
1 1 1   35    5   13 o   48.420   0.6056   48.490   0.8455   48.340   0.8672 0.1542000 1.211000 
1 1 1   35    5   14 o   37.350   0.7190   36.760   1.0230   37.940   1.0110 -1.184000 1.438000 
1 1 1   35    5   15 o   31.320   0.7919   30.400   1.1250   32.230   1.1140 -1.828000 1.584000 
1 1 1   35    5   16 o   39.040   0.6863   38.690   0.9578   39.390   0.9833 -0.6994000 1.373000 
1 1 1   35    5   17 o   40.850   0.6646   41.460   0.9244   40.250   0.9550 1.212000 1.329000 
1 1 1   35    5   18 f   76.560   0.5180   77.190   0.7315   75.920   0.7336 1.270000 1.036000 
1 1 1   35    5   19 o   74.640   0.5185   75.410   0.7329   73.860   0.7336 1.553000 1.037000 
1 1 1   35    5   20 o   70.230   0.5196   70.090   0.7362   70.380   0.7334 -0.2864000 1.039000 
1 1 1   35    5   21 o   56.430   0.5625   56.660   0.7937   56.200   0.7973 0.4564000 1.125000 
1 1 1   35    5   22 o   85.960   0.5830   86.620   0.8904   85.300   0.7530 1.317000 1.166000 
1 1 1   35    5   23 o   56.110   0.5562   58.240   0.7698   53.990   0.8029 4.249000 1.112000 
1 1 1   35    5   24 o   55.330   0.5735   54.460   0.8162   56.190   0.8058 -1.735000 1.147000 
1 1 1   35    5   25 o   88.980   0.5422   88.610   0.7638   89.340   0.7699 -0.7376000 1.084000 
1 1 1   35    5   26 o   81.090   0.5314   81.640   0.7535   80.540   0.7496 1.100000 1.063000 
1 1 1   35    5   27 o   60.710   0.5623   59.950   0.7919   61.470   0.7986 -1.521000 1.125000 
1 1 1   35    5   28 o   80.670   0.5426   80.670   0.7587   80.670   0.7760 -0.8972000E-02 1.085000 
1 1 1   35    5   29 o   68.910   0.5487   68.780   0.7736   69.050   0.7785 -0.2671000 1.097000 
1 1 1   35    5   30 o   19.860   1.3380   20.580   1.8030   19.150   1.9780 1.429000 2.676000 
1 1 1   35    5   31 o   18.490   1.4690   17.230   2.1980   19.760   1.9490 -2.535000 2.937000 
1 1 1   35    5   32 o   53.820   0.6087   53.510   0.8427   54.140   0.8787 -0.6278000 1.217000 
1 1 1   35    5   33 o   20.440   1.3710   22.490   1.6860   18.390   2.1610 4.110000 2.741000 
1 1 1   35    5   34 o   20.250   1.4480   19.800   1.9520   20.690   2.1400 -0.8850000 2.896000 
1 1 1   35    5   35 o   21.420   1.2960   21.550   1.8040   21.290   1.8600 0.2614000 2.592000 
1 1 1   35    5   36 o   10.810   2.2950   10.720   3.2630   10.900   3.2270 -0.1826000 4.590000 
1 1 1   35    5   37 o   56.890   0.6329   57.050   0.8315   56.730   0.9543 0.3162000 1.266000 
1 1 1   35    5   38 o   12.760   2.0970   12.940   2.8710   12.570   3.0560 0.3741000 4.193000 
1 1 1   35    5   39 o   20.050   1.3340   18.490   2.0190   21.600   1.7430 -3.113000 2.667000 
1 1 1   35    5   40 o   17.110   1.5240   18.200   1.9690   16.020   2.3270 2.184000 3.048000 
1 1 1   35    5   41 o   8.1250   2.2160   7.1600   2.9240   9.0900   3.3300 -1.930000 4.432000 
1 1 1   35    5   42 o   5.3490   1.7630   5.4460   2.5330   5.2520   2.4520 0.1947000 3.525000 
1 1 1   35    5   43 o   19.990   1.1960   20.960   1.6990   19.030   1.6840 1.936000 2.392000 
1 1 1   35    5   44 o   17.070   1.3630   16.570   2.0750   17.570   1.7660 -0.9940000 2.725000 
1 1 1   35    5   45 o   17.600   1.4270   17.260   1.9620   17.940   2.0720 -0.6745000 2.854000 
1 1 1   35    5   46 o   6.0540   1.9350   6.4300   2.8440   5.6770   2.6250 0.7528000 3.870000 
1 1 1   35    5   47 o   13.280   1.9690   14.960   2.5300   11.590   3.0160 3.367000 3.937000 
1 1 1   35    5   48 o   11.410   1.9680   8.9670   3.0840   13.850   2.4450 -4.880000 3.936000 
1 1 1   35    5   49 o   6.9120   2.0070   7.8440   2.9790   5.9800   2.6890 1.863000 4.014000 
1 1 1   35    5   50 o   23.840   1.0200   23.780   1.4080   23.900   1.4760 -0.1191000 2.040000 
1 1 1   35    5   51 o   17.740   1.3560   16.660   1.9550   18.820   1.8790 -2.161000 2.712000 
1 1 1   35    6    0 o   45.110   1.0660   45.110   1.0660   45.110   1.0660 0.000000 0.000000 
1 1 1   35    6    1 o   54.350   0.6027   53.660   0.8404   55.040   0.8642 -1.378000 1.205000 
1 1 1   35    6    2 o   63.950   0.5578   65.060   0.8045   62.840   0.7729 2.218000 1.116000 
1 1 1   35    6    3 o   32.560   0.8451   32.610   1.1930   32.510   1.1980 0.1021000 1.690000 
1 1 1   35    6    4 o   22.840   1.2890   23.240   1.8750   22.430   1.7690 0.8096000 2.578000 
1 1 1   35    6    5 o   56.670   0.5736   56.510   0.8007   56.830   0.8214 -0.3190000 1.147000 
1 1 1   35    6    6 o   70.830   0.5401   71.730   0.7696   69.920   0.7579 1.813000 1.080000 
1 1 1   35    6    7 o   92.040   0.5514   91.850   0.7803   92.230   0.7792 -0.3842000 1.103000 
1 1 1   35    6    8 o   47.810   0.6325   48.240   0.8804   47.370   0.9084 0.8658000 1.265000 
1 1 1   35    6    9 o   35.290   0.7769   35.470   1.1260   35.110   1.0710 0.3530000 1.554000 
1 1 1   35    6   10 o   46.000   0.6370   46.050   0.8908   45.950   0.9108 0.1019000 1.274000 
1 1 1   35    6   11 f   40.870   0.6896   40.550   0.9598   41.200   0.9906 -0.6585000 1.379000 
1 1 1   35    6   12 o   60.170   0.5398   60.760   0.7539   59.580   0.7729 1.182000 1.080000 
1 1 1   35    6   13 o   49.580   0.6023   49.600   0.8409   49.560   0.8625 0.3801000E-01 1.205000 
1 1 1   35    6   14 o   22.580   1.1290   21.400   1.6850   23.750   1.5020 -2.356000 2.257000 
1 1 1   35    6   15 o   41.340   0.6472   41.250   0.9039   41.420   0.9266 -0.1704000 1.294000 
1 1 1   35    6   16 o   67.150   0.5172   67.350   0.7308   66.950   0.7322 0.4047000 1.034000 
1 1 1   35    6   17 o   37.780   0.8396   38.230   1.1800   37.320   1.1940 0.9169000 1.679000 
1 1 1   35    6   18 o   85.910   0.5179   85.810   0.7257   86.000   0.7392 -0.1898000 1.036000 
1 1 1   35    6   19 o   25.790   0.9858   25.210   1.4290   26.370   1.3590 -1.162000 1.972000 
1 1 1   35    6   20 f   41.130   0.6598   41.460   0.9327   40.810   0.9334 0.6566000 1.320000 
1 1 1   35    6   21 o   22.840   1.1310   22.110   1.6420   23.570   1.5550 -1.457000 2.261000 
1 1 1   35    6   22 o   86.320   0.5334   85.580   0.7483   87.060   0.7603 -1.488000 1.067000 
1 1 1   35    6   23 o   32.620   0.7920   33.600   1.1080   31.630   1.1320 1.971000 1.584000 
1 1 1   35    6   24 o   35.670   0.7745   36.260   1.0850   35.080   1.1060 1.179000 1.549000 
1 1 1   35    6   25 o   82.220   0.5333   82.510   0.7537   81.940   0.7547 0.5712000 1.067000 
1 1 1   35    6   26 o   83.480   0.5362   83.340   0.7597   83.620   0.7569 -0.2838000 1.072000 
1 1 1   35    6   27 o   83.040   0.5387   81.920   0.7607   84.150   0.7629 -2.221000 1.077000 
1 1 1   35    6   28 o   68.900   0.5504   68.570   0.7823   69.230   0.7744 -0.6600000 1.101000 
1 1 1   35    6   29 o   69.730   0.5499   70.200   0.7831   69.260   0.7722 0.9385000 1.100000 
1 1 1   35    6   30 o   25.980   1.0730   27.520   1.4490   24.440   1.5830 3.086000 2.146000 
1 1 1   35    6   31 o   45.410   0.6736   45.650   0.9504   45.160   0.9549 0.4924000 1.347000 
1 1 1   35    6   32 o   19.810   1.4370   18.410   2.1750   21.200   1.8790 -2.782000 2.874000 
1 1 1   35    6   33 o   11.170   2.2420   10.440   3.2070   11.890   3.1330 -1.444000 4.483000 
1 1 1   35    6   34 o   35.360   0.8127   34.970   1.1220   35.760   1.1760 -0.7870000 1.625000 
1 1 1   35    6   35 o   17.240   1.6350   18.060   2.2040   16.420   2.4150 1.636000 3.270000 
1 1 1   35    6   36 o   35.090   0.8156   34.760   1.1600   35.430   1.1470 -0.6755000 1.631000 
1 1 1   35    6   37 o   49.220   0.7504   50.050   1.0830   48.390   1.0390 1.655000 1.501000 
1 1 1   35    6   38 o   13.980   1.9450   16.170   2.3360   11.790   3.1100 4.385000 3.890000 
1 1 1   35    6   39 o   7.9190   2.0790   5.6970   2.6300   10.140   3.2200 -4.445000 4.157000 
1 1 1   35    6   40 o   8.5630   2.1800   8.5610   3.1210   8.5650   3.0440 -0.3424000E-02 4.360000 
1 1 1   35    6   41 o   22.350   1.2080   21.310   1.8490   23.390   1.5560 -2.081000 2.416000 
1 1 1   35    6   42 o   17.610   1.4850   15.320   2.3210   19.900   1.8540 -4.583000 2.970000 
1 1 1   35    6   43 o   10.280   2.1450   9.0460   3.1170   11.500   2.9490 -2.459000 4.291000 
1 1 1   35    6   44 o   10.920   2.1300   10.710   3.0040   11.140   3.0220 -0.4333000 4.261000 
1 1 1   35    6   45 o   9.2140   2.2180   8.0380   3.0210   10.390   3.2490 -2.351000 4.437000 
1 1 1   35    6   46 o   9.6900   2.2120   8.0490   3.1630   11.330   3.0910 -3.281000 4.423000 
1 1 1   35    6   47 f   19.650   1.5930   18.400   2.0300   20.890   2.4570 -2.493000 3.187000 
1 1 1   35    6   48 o   14.030   1.9430   16.650   2.0290   11.410   3.3130 5.238000 3.885000 
1 1 1   35    6   49 o   6.3450   1.9350   7.3540   2.9440   5.3370   2.5110 2.017000 3.870000 
1 1 1   35    6   50 o   9.0340   2.1380   8.1850   2.9600   9.8840   3.0860 -1.699000 4.277000 
1 1 1   35    6   51 o   18.760   1.5330   16.940   2.5430   20.570   1.7120 -3.627000 3.066000 
1 1 1   35    7    0 o   54.390   0.8445   54.390   0.8445   54.390   0.8445 0.000000 0.000000 
1 1 1   35    7    1 o   56.260   0.5864   55.340   0.8257   57.190   0.8329 -1.852000 1.173000 
1 1 1   35    7    2 o   73.860   0.5440   74.830   0.7755   72.890   0.7632 1.935000 1.088000 
1 1 1   35    7    3 o   40.920   0.6893   41.190   0.9658   40.660   0.9836 0.5212000 1.379000 
1 1 1   35    7    4 o   28.470   0.9659   29.000   1.3080   27.930   1.4210 1.071000 1.932000 
1 1 1   35    7    5 o   68.790   0.5389   68.570   0.7472   69.000   0.7769 -0.4342000 1.078000 
1 1 1   35    7    6 o   62.870   0.5533   63.970   0.7894   61.770   0.7756 2.204000 1.107000 
1 1 1   35    7    7 o   35.750   0.7850   35.840   1.0820   35.660   1.1370 0.1802000 1.570000 
1 1 1   35    7    8 o   67.200   0.5325   67.470   0.7523   66.930   0.7539 0.5430000 1.065000 
1 1 1   35    7    9 o   21.770   1.2020   21.260   1.7600   22.280   1.6370 -1.018000 2.404000 
1 1 1   35    7   10 o   31.000   0.8761   31.550   1.2180   30.450   1.2590 1.095000 1.752000 
1 1 1   35    7   11 o   69.540   0.5254   69.190   0.7363   69.900   0.7496 -0.7068000 1.051000 
1 1 1   35    7   12 o   26.220   0.9839   26.430   1.3550   26.020   1.4270 0.4075000 1.968000 
1 1 1   35    7   13 o   16.540   1.5540   15.360   2.3600   17.710   2.0210 -2.349000 3.107000 
1 1 1   35    7   14 o   21.070   1.2300   19.650   1.8500   22.500   1.6210 -2.847000 2.460000 
1 1 1   35    7   15 o   19.200   1.2790   19.010   1.7740   19.390   1.8440 -0.3742000 2.559000 
1 1 1   35    7   16 o   78.100   0.5487   77.020   0.8180   79.180   0.7316 -2.164000 1.097000 
1 1 1   35    7   17 o   62.060   0.5361   62.270   0.7537   61.860   0.7626 0.4104000 1.072000 
1 1 1   35    7   18 o   72.740   0.5509   73.830   0.7207   71.650   0.8333 2.176000 1.102000 
1 1 1   35    7   19 o   34.200   0.7713   34.170   1.0990   34.220   1.0830 -0.5421000E-01 1.543000 
1 1 1   35    7   20 o   47.950   0.5868   47.040   0.8295   48.850   0.8302 -1.814000 1.174000 
1 1 1   35    7   21 o   12.830   2.0070   14.380   2.5780   11.280   3.0780 3.100000 4.015000 
1 1 1   35    7   22 o   59.880   0.5520   60.140   0.7765   59.620   0.7848 0.5148000 1.104000 
1 1 1   35    7   23 o   25.210   1.1190   27.620   1.3420   22.810   1.7910 4.812000 2.238000 
1 1 1   35    7   24 o   37.510   0.7296   36.340   1.0530   38.670   1.0100 -2.327000 1.459000 
1 1 1   35    7   25 o   61.140   0.5461   61.060   0.7695   61.220   0.7752 -0.1598000 1.092000 
1 1 1   35    7   26 o   76.320   0.5349   76.030   0.7528   76.610   0.7601 -0.5774000 1.070000 
1 1 1   35    7   27 o   89.880   0.5481   89.190   0.7727   90.580   0.7776 -1.388000 1.096000 
1 1 1   35    7   28 o   39.190   0.7419   38.600   1.0470   39.780   1.0510 -1.178000 1.484000 
1 1 1   35    7   29 o   46.030   0.6780   45.660   0.9478   46.400   0.9697 -0.7391000 1.356000 
1 1 1   35    7   30 o   14.740   1.9540   15.070   2.6730   14.410   2.8500 0.6607000 3.908000 
1 1 1   35    7   31 o   34.270   0.8498   34.860   1.1720   33.670   1.2310 1.189000 1.700000 
1 1 1   35    7   32 o   6.5230   2.0480   6.9850   3.0120   6.0610   2.7760 0.9234000 4.096000 
1 1 1   35    7   33 f   17.120   1.6440   18.470   2.1880   15.760   2.4560 2.713000 3.289000 
1 1 1   35    7   34 o   26.310   1.0550   26.260   1.4950   26.350   1.4890 -0.8807000E-01 2.110000 
1 1 1   35    7   35 o   19.710   1.4650   18.980   2.1230   20.440   2.0200 -1.460000 2.930000 
1 1 1   35    7   36 o   17.990   1.5800   20.140   1.9010   15.850   2.5250 4.283000 3.161000 
1 1 1   35    7   37 o   25.560   1.2100   27.380   1.6030   23.740   1.8130 3.642000 2.420000 
1 1 1   35    7   38 o   39.930   0.6895   39.060   0.9918   40.800   0.9581 -1.744000 1.379000 
1 1 1   35    7   39 o   15.490   1.6510   14.820   2.5290   16.170   2.1230 -1.355000 3.302000 
1 1 1   35    7   40 o   5.7470   1.8860   5.6150   2.6220   5.8800   2.7120 -0.2653000 3.773000 
1 1 1   35    7   41 o   12.550   2.6090   11.820   3.4600   13.290   3.9050 -1.470000 5.218000 
1 1 1   35    7   42 o   30.530   0.8931   28.480   1.3580   32.590   1.1610 -4.111000 1.786000 
1 1 1   35    7   43 o   10.310   1.8710   6.5320   2.7960   14.090   2.4860 -7.555000 3.742000 
1 1 1   35    7   44 o   5.2160   1.7470   5.4730   2.5280   4.9590   2.4130 0.5143000 3.495000 
1 1 1   35    7   45 o   8.6060   2.1640   9.0770   3.0070   8.1350   3.1130 0.9418000 4.328000 
1 1 1   35    7   46 o   12.990   2.0160   15.840   2.4590   10.140   3.1950 5.694000 4.032000 
1 1 1   35    7   47 o   10.720   2.4030   11.270   3.3810   10.160   3.4160 1.110000 4.806000 
1 1 1   35    7   48 o   14.960   1.9970   11.490   3.5300   18.430   1.8660 -6.945000 3.993000 
1 1 1   35    7   49 o   11.250   2.2820   11.220   3.4240   11.280   3.0170 -0.5657000E-01 4.564000 
1 1 1   35    7   50 o   19.100   1.4180   21.400   1.9510   16.810   2.0590 4.586000 2.836000 
1 1 1   35    7   51 o   15.320   1.8810   13.660   3.1510   16.970   2.0570 -3.313000 3.763000 
1 1 1   35    8    0 o   69.750   0.7600   69.750   0.7600   69.750   0.7600 0.000000 0.000000 
1 1 1   35    8    1 o   70.290   0.5437   70.240   0.7641   70.340   0.7738 -0.9483000E-01 1.087000 
1 1 1   35    8    2 o   57.460   0.5820   58.770   0.8196   56.140   0.8267 2.631000 1.164000 
1 1 1   35    8    3 o   47.840   0.6163   47.000   0.8888   48.680   0.8541 -1.683000 1.233000 
1 1 1   35    8    4 o   53.170   0.5900   52.480   0.8290   53.860   0.8397 -1.383000 1.180000 
1 1 1   35    8    5 o   35.550   0.7514   34.980   1.0700   36.120   1.0550 -1.145000 1.503000 
1 1 1   35    8    6 o   16.220   1.6790   18.050   2.1360   14.400   2.5920 3.652000 3.359000 
1 1 1   35    8    7 f   68.030   0.5431   68.260   0.7704   67.800   0.7658 0.4564000 1.086000 
1 1 1   35    8    8 o   82.560   0.5308   83.110   0.7513   82.010   0.7501 1.097000 1.062000 
1 1 1   35    8    9 o   24.980   1.0580   24.890   1.5410   25.060   1.4520 -0.1724000 2.117000 
1 1 1   35    8   10 o   40.820   0.6881   39.750   0.9759   41.890   0.9704 -2.137000 1.376000 
1 1 1   35    8   11 o   63.620   0.5424   63.930   0.7568   63.300   0.7772 0.6312000 1.085000 
1 1 1   35    8   12 o   58.390   0.5474   58.120   0.7590   58.670   0.7889 -0.5456000 1.095000 
1 1 1   35    8   13 o   37.670   0.7240   38.980   1.0160   36.370   1.0320 2.617000 1.448000 
1 1 1   35    8   14 o   47.340   0.6176   47.150   0.8807   47.540   0.8660 -0.3907000 1.235000 
1 1 1   35    8   15 o   62.570   0.5381   63.180   0.7621   61.960   0.7599 1.217000 1.076000 
1 1 1   35    8   16 o   69.490   0.5228   69.040   0.7471   69.950   0.7315 -0.9067000 1.046000 
1 1 1   35    8   17 o   38.970   0.6969   38.810   0.9865   39.130   0.9845 -0.3284000 1.394000 
1 1 1   35    8   18 o   88.920   0.5342   88.790   0.7561   89.060   0.7548 -0.2732000 1.068000 
1 1 1   35    8   19 o   18.220   1.3600   18.760   1.8040   17.680   2.0360 1.080000 2.720000 
1 1 1   35    8   20 o   52.940   0.5720   53.790   0.8048   52.090   0.8131 1.701000 1.144000 
1 1 1   35    8   21 o   21.450   1.2340   20.430   1.8450   22.480   1.6400 -2.047000 2.469000 
1 1 1   35    8   22 o   89.550   0.5384   88.780   0.7562   90.320   0.7666 -1.541000 1.077000 
1 1 1   35    8   23 o   42.160   0.6575   41.820   0.9258   42.500   0.9339 -0.6739000 1.315000 
1 1 1   35    8   24 o   18.330   1.4330   18.770   1.9600   17.880   2.0910 0.8885000 2.866000 
1 1 1   35    8   25 f   20.810   1.2780   21.620   1.7350   20.000   1.8760 1.619000 2.555000 
1 1 1   35    8   26 o   51.860   0.5975   51.110   0.8575   52.610   0.8323 -1.495000 1.195000 
1 1 1   35    8   27 o   87.910   0.5456   87.910   0.7771   87.910   0.7659 0.3632000E-02 1.091000 
1 1 1   35    8   28 o   55.890   0.6021   55.710   0.8602   56.070   0.8427 -0.3601000 1.204000 
1 1 1   35    8   29 o   23.880   1.1630   22.620   1.7310   25.130   1.5540 -2.505000 2.327000 
1 1 1   35    8   30 o   10.310   2.1410   13.010   2.9560   7.6020   3.0980 5.406000 4.282000 
1 1 1   35    8   31 o   58.660   0.5885   57.790   0.8368   59.540   0.8278 -1.754000 1.177000 
1 1 1   35    8   32 o   47.620   0.6608   48.330   0.9248   46.910   0.9441 1.419000 1.322000 
1 1 1   35    8   33 o   18.800   1.4950   17.000   2.3250   20.590   1.8790 -3.591000 2.989000 
1 1 1   35    8   34 o   22.900   1.2060   21.840   1.7820   23.970   1.6270 -2.126000 2.413000 
1 1 1   35    8   35 o   23.170   1.1490   22.090   1.7640   24.260   1.4740 -2.171000 2.298000 
1 1 1   35    8   36 o   6.9340   2.1080   7.7190   3.1350   6.1480   2.8200 1.571000 4.216000 
1 1 1   35    8   37 o   6.2690   2.0360   5.3640   2.5840   7.1730   3.1470 -1.809000 4.072000 
1 1 1   35    8   38 o   11.250   2.2420   9.8000   3.1560   12.700   3.1860 -2.901000 4.484000 
1 1 1   35    8   39 o   5.8360   1.9020   5.7360   2.6480   5.9370   2.7310 -0.2012000 3.804000 
1 1 1   35    8   40 o   6.8410   2.0860   6.8010   2.9320   6.8810   2.9670 -0.8047000E-01 4.171000 
1 1 1   35    8   41 o   28.330   0.9157   29.570   1.2110   27.100   1.3740 2.466000 1.831000 
1 1 1   35    8   42 o   24.060   1.0520   23.510   1.4690   24.600   1.5050 -1.090000 2.104000 
1 1 1   35    8   43 o   12.180   1.9050   9.2650   3.0520   15.100   2.2790 -5.836000 3.809000 
1 1 1   35    8   44 o   6.1610   2.7280   6.1610   2.7280  ?   ?       ?      ? 
1 1 1   35    8   45 o   7.1060   2.0630   7.7490   2.9790   6.4640   2.8540 1.285000 4.126000 
1 1 1   35    8   46 o   16.370   1.9030   18.110   2.7840   14.630   2.5950 3.474000 3.806000 
1 1 1   35    8   47 o   11.270   2.4910   14.780   3.9040   7.7550   3.0960 7.024000 4.983000 
1 1 1   35    8   48 o   5.8070   1.9250   6.5970   3.0210   5.0170   2.3870 1.580000 3.850000 
1 1 1   35    8   49 o   9.7120   2.2630   8.3120   3.3490   11.110   3.0460 -2.799000 4.527000 
1 1 1   35    8   50 f   12.330   2.0240   10.900   3.1560   13.770   2.5360 -2.872000 4.048000 
1 1 1   35    8   51 o   6.5590   2.0210   5.9950   2.7580   7.1220   2.9550 -1.126000 4.042000 
1 1 1   35    9    0 o   74.430   0.7509   74.430   0.7509   74.430   0.7509 0.000000 0.000000 
1 1 1   35    9    1 o   47.080   0.6393   46.930   0.8859   47.240   0.9220 -0.3112000 1.279000 
1 1 1   35    9    2 o   49.550   0.6104   49.490   0.8917   49.610   0.8340 -0.1218000 1.221000 
1 1 1   35    9    3 o   73.010   0.5296   72.930   0.7507   73.080   0.7471 -0.1484000 1.059000 
1 1 1   35    9    4 o   51.090   0.6075   50.810   0.8486   51.370   0.8696 -0.5617000 1.215000 
1 1 1   35    9    5 o   36.400   0.7508   36.660   1.0330   36.140   1.0890 0.5192000 1.502000 
1 1 1   35    9    6 o   16.030   1.6410   16.260   2.3160   15.800   2.3250 0.4604000 3.282000 
1 1 1   35    9    7 f   65.810   0.5399   64.960   0.7610   66.670   0.7661 -1.710000 1.080000 
1 1 1   35    9    8 o   67.800   0.5263   67.770   0.7357   67.840   0.7529 -0.6848000E-01 1.053000 
1 1 1   35    9    9 o   68.300   0.5259   69.350   0.7436   67.250   0.7440 2.099000 1.052000 
1 1 1   35    9   10 o   44.690   0.6386   43.900   0.9006   45.480   0.9057 -1.581000 1.277000 
1 1 1   35    9   11 o   8.7630   2.2300   7.7850   3.0720   9.7400   3.2320 -1.955000 4.459000 
1 1 1   35    9   12 o   64.160   0.5343   64.450   0.7536   63.880   0.7578 0.5694000 1.069000 
1 1 1   35    9   13 o   75.270   0.5224   74.690   0.7415   75.840   0.7362 -1.157000 1.045000 
1 1 1   35    9   14 o   13.530   1.9330   15.490   2.3740   11.570   3.0500 3.922000 3.865000 
1 1 1   35    9   15 o   68.060   0.5212   68.310   0.7357   67.810   0.7386 0.5060000 1.042000 
1 1 1   35    9   16 o  100.200   0.5553  100.600   0.7875   99.800   0.7831 0.7694000 1.111000 
1 1 1   35    9   17 o   52.000   0.5704   51.910   0.7968   52.090   0.8164 -0.1805000 1.141000 
1 1 1   35    9   18 o   46.330   0.6009   46.460   0.8426   46.200   0.8568 0.2555000 1.202000 
1 1 1   35    9   19 o   39.970   0.7388   39.100   0.9935   40.840   1.0940 -1.738000 1.478000 
1 1 1   35    9   20 o   21.490   1.1780   21.060   1.6580   21.930   1.6730 -0.8670000 2.355000 
1 1 1   35    9   21 o   35.210   0.7592   36.690   1.0030   33.730   1.1400 2.957000 1.518000 
1 1 1   35    9   22 o   79.570   0.5268   79.500   0.7480   79.630   0.7421 -0.1254000 1.054000 
1 1 1   35    9   23 o   57.710   0.5620   57.660   0.8050   57.750   0.7844 -0.8631000E-01 1.124000 
1 1 1   35    9   24 o   65.680   0.5414   65.200   0.7760   66.160   0.7553 -0.9596000 1.083000 
1 1 1   35    9   25 o   12.850   2.0960   12.710   2.9770   12.990   2.9520 -0.2748000 4.193000 
1 1 1   35    9   26 o   25.510   1.0450   26.650   1.4010   24.380   1.5510 2.267000 2.090000 
1 1 1   35    9   27 o   63.670   0.5583   63.200   0.7977   64.140   0.7813 -0.9412000 1.117000 
1 1 1   35    9   28 o   56.830   0.5842   56.680   0.8334   56.990   0.8189 -0.3084000 1.168000 
1 1 1   35    9   29 o   18.670   1.4490   17.900   2.1160   19.430   1.9800 -1.526000 2.898000 
1 1 1   35    9   30 o   24.970   1.1140   24.880   1.6200   25.060   1.5300 -0.1830000 2.228000 
1 1 1   35    9   31 o   69.590   0.5542   69.910   0.7954   69.260   0.7719 0.6433000 1.108000 
1 1 1   35    9   32 o   49.950   0.6108   49.870   0.8936   50.030   0.8328 -0.1583000 1.222000 
1 1 1   35    9   33 o   17.090   1.5850   15.960   2.4260   18.210   2.0400 -2.253000 3.170000 
1 1 1   35    9   34 o   31.340   0.8539   31.970   1.2190   30.710   1.1960 1.255000 1.708000 
1 1 1   35    9   35 o   22.640   1.2600   23.780   1.6380   21.500   1.9150 2.277000 2.520000 
1 1 1   35    9   36 f   28.710   1.0950   27.410   1.4190   30.020   1.6690 -2.616000 2.191000 
1 1 1   35    9   37 o   14.060   1.9740   15.350   2.5510   12.780   3.0130 2.576000 3.948000 
1 1 1   35    9   38 o   29.280   0.9169   30.170   1.2220   28.390   1.3680 1.783000 1.834000 
1 1 1   35    9   39 o   8.1570   2.1750   6.4260   2.8250   9.8890   3.3090 -3.464000 4.351000 
1 1 1   35    9   40 o   23.550   1.1470   23.710   1.6280   23.400   1.6160 0.3109000 2.294000 
1 1 1   35    9   41 o   27.560   0.9477   27.820   1.3000   27.300   1.3790 0.5269000 1.895000 
1 1 1   35    9   42 o   7.7810   2.0340   9.7900   3.0740   5.7720   2.6650 4.018000 4.068000 
1 1 1   35    9   43 o   22.210   1.3310   24.960   1.7570   19.460   2.0000 5.509000 2.662000 
1 1 1   35    9   44 o   11.270   2.2530   11.890   3.3090   10.660   3.0580 1.233000 4.506000 
1 1 1   35    9   45 o   17.590   1.6710   17.670   2.5910   17.510   2.1100 0.1509000 3.341000 
1 1 1   35    9   46 o   19.710   1.7280   18.840   2.7140   20.580   2.1410 -1.740000 3.457000 
1 1 1   35    9   47 o   7.5400   2.2250   7.2730   3.0960   7.8070   3.1970 -0.5342000 4.451000 
1 1 1   35    9   48 o   5.4390   1.8100   6.5840   2.9360   4.2930   2.1180 2.291000 3.620000 
1 1 1   35    9   49 o   8.1270   2.2090   8.5600   3.2320   7.6930   3.0110 0.8673000 4.418000 
1 1 1   35    9   50 o   18.690   1.3720   17.790   2.1250   19.580   1.7350 -1.798000 2.744000 
1 1 1   35    9   51 o   10.920   2.1610   9.4000   3.2960   12.440   2.7960 -3.042000 4.323000 
1 1 1   35   10    0 o   32.830   1.1140   32.830   1.1140   32.830   1.1140 0.000000 0.000000 
1 1 1   35   10    1 o   31.710   0.8754   32.560   1.1940   30.850   1.2810 1.717000 1.751000 
1 1 1   35   10    2 o   20.900   1.2800   22.380   1.7000   19.410   1.9130 2.965000 2.559000 
1 1 1   35   10    3 o  129.200   0.6526  129.400   0.9255  128.900   0.9203 0.4417000 1.305000 
1 1 1   35   10    4 o   68.960   0.5364   68.440   0.7703   69.480   0.7466 -1.043000 1.073000 
1 1 1   35   10    5 o   48.720   0.6179   48.670   0.8727   48.760   0.8750 -0.9031000E-01 1.236000 
1 1 1   35   10    6 o   34.270   0.7872   34.910   1.1080   33.620   1.1190 1.283000 1.574000 
1 1 1   35   10    7 o   15.200   1.7580   14.650   2.5030   15.750   2.4670 -1.104000 3.515000 
1 1 1   35   10    8 o   47.530   0.6127   47.390   0.8400   47.670   0.8922 -0.2732000 1.225000 
1 1 1   35   10    9 o   99.260   0.5578   98.950   0.7847   99.570   0.7929 -0.6166000 1.116000 
1 1 1   35   10   10 o   20.950   1.2380   20.600   1.7650   21.290   1.7370 -0.6938000 2.477000 
1 1 1   35   10   11 o   35.370   0.7604   35.190   1.0930   35.550   1.0570 -0.3606000 1.521000 
1 1 1   35   10   12 o   53.840   0.5728   53.960   0.8150   53.720   0.8051 0.2418000 1.146000 
1 1 1   35   10   13 o   72.900   0.5788   73.010   0.8809   72.780   0.7510 0.2275000 1.158000 
1 1 1   35   10   14 o   52.310   0.7252   54.380   1.0990   50.250   0.9471 4.128000 1.450000 
1 1 1   35   10   15 f   50.300   0.5857   49.980   0.8234   50.630   0.8333 -0.6517000 1.171000 
1 1 1   35   10   16 o  120.400   0.6163  119.800   0.8712  120.900   0.8720 -1.077000 1.233000 
1 1 1   35   10   17 o   8.2010   2.1550   8.7190   3.0480   7.6840   3.0460 1.034000 4.310000 
1 1 1   35   10   18 o   22.440   1.1260   21.470   1.7040   23.420   1.4740 -1.949000 2.253000 
1 1 1   35   10   19 o   41.910   0.6574   42.320   0.8912   41.490   0.9667 0.8244000 1.315000 
1 1 1   35   10   20 o   39.120   0.6988   39.550   0.9751   38.690   1.0010 0.8623000 1.398000 
1 1 1   35   10   21 o   47.700   0.6150   47.980   0.8375   47.420   0.9008 0.5595000 1.230000 
1 1 1   35   10   22 o   61.280   0.5490   61.190   0.7769   61.380   0.7760 -0.1890000 1.098000 
1 1 1   35   10   23 o   59.420   0.5595   59.330   0.7816   59.510   0.8008 -0.1738000 1.119000 
1 1 1   35   10   24 o   23.300   1.1350   24.510   1.4970   22.090   1.7060 2.416000 2.269000 
1 1 1   35   10   25 o   17.350   1.5410   17.590   2.1360   17.100   2.2230 0.4857000 3.083000 
1 1 1   35   10   26 o   58.250   0.5701   57.610   0.8155   58.900   0.7970 -1.286000 1.140000 
1 1 1   35   10   27 o   43.820   0.6798   44.270   0.9536   43.360   0.9691 0.9141000 1.360000 
1 1 1   35   10   28 o   17.040   1.6320   17.500   2.2330   16.580   2.3800 0.9283000 3.264000 
1 1 1   35   10   29 o   22.590   1.1600   24.360   1.5810   20.830   1.6980 3.530000 2.320000 
1 1 1   35   10   30 o   52.470   0.6158   52.340   0.8623   52.600   0.8794 -0.2540000 1.232000 
1 1 1   35   10   31 o   63.490   0.5470   63.090   0.8074   63.880   0.7380 -0.7905000 1.094000 
1 1 1   35   10   32 o   26.690   1.0910   28.070   1.4040   25.320   1.6710 2.747000 2.183000 
1 1 1   35   10   33 o   9.6330   2.3130   10.530   3.2030   8.7320   3.3390 1.802000 4.627000 
1 1 1   35   10   34 o   41.470   0.7302   41.870   0.9882   41.060   1.0750 0.8051000 1.460000 
1 1 1   35   10   35 o   27.760   1.0420   29.590   1.3020   25.920   1.6270 3.673000 2.084000 
1 1 1   35   10   36 o   25.390   1.3150   25.320   1.7540   25.450   1.9610 -0.1297000 2.630000 
1 1 1   35   10   37 o   21.280   1.2660   21.370   1.7370   21.180   1.8420 0.1924000 2.532000 
1 1 1   35   10   38 o   19.110   1.3550   17.710   2.0430   20.510   1.7790 -2.799000 2.709000 
1 1 1   35   10   39 o   8.3440   2.0960   10.540   3.1270   6.1450   2.7920 4.400000 4.192000 
1 1 1   35   10   40 o   21.040   1.3850   23.040   1.9790   19.040   1.9390 4.000000 2.771000 
1 1 1   35   10   41 o   9.3910   2.3530   11.420   3.6050   7.3630   3.0260 4.055000 4.706000 
1 1 1   35   10   42 o   5.8050   1.9240   6.6950   3.0280   4.9160   2.3750 1.779000 3.848000 
1 1 1   35   10   43 o   21.210   1.5300   21.590   2.5300   20.820   1.7220 0.7736000 3.061000 
1 1 1   35   10   44 o   9.2380   2.1860   9.3970   3.0740   9.0790   3.1080 0.3185000 4.371000 
1 1 1   35   10   45 o   8.7530   2.2680   8.1820   3.2240   9.3250   3.1890 -1.143000 4.535000 
1 1 1   35   10   46 o   22.670   1.5560   22.300   1.9980   23.050   2.3850 -0.7497000 3.111000 
1 1 1   35   10   47 o   26.930   1.3590   25.100   1.8980   28.770   1.9450 -3.668000 2.718000 
1 1 1   35   10   48 o   15.270   1.8570   12.700   3.1600   17.840   1.9510 -5.140000 3.714000 
1 1 1   35   10   49 o   7.6300   2.1630   8.7780   3.2860   6.4820   2.8130 2.297000 4.326000 
1 1 1   35   10   50 o   17.550   1.4900   16.470   2.3500   18.640   1.8330 -2.174000 2.981000 
1 1 1   35   10   51 o   14.150   2.5930   15.740   2.5410   12.570   4.5210 3.175000 5.186000 
1 1 1   35   11    0 o   6.2680   2.8330   6.2680   2.8330   6.2680   2.8330 0.000000 0.000000 
1 1 1   35   11    1 o   79.810   0.5289   79.490   0.7532   80.130   0.7427 -0.6324000 1.058000 
1 1 1   35   11    2 o   35.950   0.7775   35.120   1.1170   36.780   1.0820 -1.655000 1.555000 
1 1 1   35   11    3 o  104.300   0.5774  103.900   0.8122  104.700   0.8208 -0.7376000 1.155000 
1 1 1   35   11    4 o   57.050   0.5740   55.810   0.8252   58.280   0.7981 -2.471000 1.148000 
1 1 1   35   11    5 o   81.060   0.5380   82.060   0.7653   80.060   0.7564 1.992000 1.076000 
1 1 1   35   11    6 o   13.780   1.9340   12.720   2.9590   14.840   2.4920 -2.117000 3.869000 
1 1 1   35   11    7 o   80.910   0.5271   80.570   0.7520   81.250   0.7390 -0.6813000 1.054000 
1 1 1   35   11    8 o   37.300   0.7415   37.380   1.0610   37.210   1.0360 0.1725000 1.483000 
1 1 1   35   11    9 o   33.180   0.7867   32.640   1.1370   33.720   1.0870 -1.089000 1.573000 
1 1 1   35   11   10 o   53.540   0.5643   53.760   0.8123   53.320   0.7836 0.4448000 1.129000 
1 1 1   35   11   11 o   75.350   0.5294   75.930   0.7551   74.760   0.7421 1.170000 1.059000 
1 1 1   35   11   12 o   42.780   0.6645   42.710   0.9252   42.850   0.9540 -0.1363000 1.329000 
1 1 1   35   11   13 o   68.470   0.5306   66.830   0.7443   70.100   0.7565 -3.271000 1.061000 
1 1 1   35   11   14 o   62.770   0.5891   63.020   0.9022   62.530   0.7578 0.4904000 1.178000 
1 1 1   35   11   15 o   54.560   0.6020   55.070   0.8049   54.050   0.8954 1.020000 1.204000 
1 1 1   35   11   16 o  107.600   0.5774  107.400   0.8113  107.700   0.8217 -0.2972000 1.155000 
1 1 1   35   11   17 o   64.720   0.5262   64.540   0.7376   64.900   0.7507 -0.3571000 1.052000 
1 1 1   35   11   18 o   14.610   1.7500   15.820   2.2350   13.400   2.6930 2.417000 3.500000 
1 1 1   35   11   19 o   29.190   1.2950   29.590   1.8590   28.800   1.8020 0.7913000 2.589000 
1 1 1   35   11   20 o   38.280   0.7040   38.660   0.9456   37.900   1.0430 0.7630000 1.408000 
1 1 1   35   11   21 o   75.770   0.5677   76.590   0.7368   74.940   0.8638 1.657000 1.135000 
1 1 1   35   11   22 o   27.460   0.9762   27.490   1.3880   27.430   1.3730 0.5747000E-01 1.952000 
1 1 1   35   11   23 o   45.000   0.6450   45.880   0.9144   44.130   0.9101 1.747000 1.290000 
1 1 1   35   11   24 o   15.270   1.7430   13.840   2.6770   16.700   2.2320 -2.865000 3.486000 
1 1 1   35   11   25 o   37.640   0.7470   37.940   1.0200   37.340   1.0910 0.6000000 1.494000 
1 1 1   35   11   26 o   45.530   0.6074   45.230   0.8922   45.830   0.8245 -0.5995000 1.215000 
1 1 1   35   11   27 o   27.170   0.9645   26.550   1.4230   27.780   1.3020 -1.226000 1.929000 
1 1 1   35   11   28 o   34.750   0.8526   34.270   1.1870   35.240   1.2240 -0.9732000 1.705000 
1 1 1   35   11   29 o   20.910   1.3240   20.130   1.9210   21.690   1.8220 -1.560000 2.648000 
1 1 1   35   11   30 o   34.920   0.9009   34.290   1.3710   35.550   1.1700 -1.265000 1.802000 
1 1 1   35   11   31 o   47.370   0.6829   47.480   0.9252   47.260   1.0050 0.2250000 1.366000 
1 1 1   35   11   32 o   18.860   1.5190   17.110   2.2380   20.610   2.0540 -3.504000 3.037000 
1 1 1   35   11   33 o   12.570   2.2230   12.670   3.0630   12.480   3.2230 0.1970000 4.446000 
1 1 1   35   11   34 o   47.280   0.6669   46.410   0.9329   48.160   0.9533 -1.747000 1.334000 
1 1 1   35   11   35 o   28.890   1.1860   28.080   1.4530   29.710   1.8760 -1.621000 2.373000 
1 1 1   35   11   36 o   45.140   0.7429   45.170   0.9272   45.120   1.1610 0.4187000E-01 1.486000 
1 1 1   35   11   37 o   27.730   1.1130   27.250   1.7240   28.200   1.4090 -0.9527000 2.227000 
1 1 1   35   11   38 o   20.620   1.4930   19.910   2.4140   21.340   1.7570 -1.427000 2.986000 
1 1 1   35   11   39 o   7.5570   2.2620   9.0900   3.5450   6.0230   2.8120 3.067000 4.525000 
1 1 1   35   11   40 f   6.6990   2.1120   5.8150   2.7660   7.5840   3.1940 -1.770000 4.225000 
1 1 1   35   11   41 o   21.620   1.4020   22.790   2.1200   20.450   1.8350 2.342000 2.804000 
1 1 1   35   11   42 o   7.0500   2.1460   7.4960   3.2090   6.6040   2.8510 0.8921000 4.292000 
1 1 1   35   11   43 o   8.2080   2.0890   6.1110   2.8000   10.310   3.1020 -4.195000 4.178000 
1 1 1   35   11   44 o   8.4970   2.1940   9.6910   3.2180   7.3030   2.9830 2.388000 4.388000 
1 1 1   35   11   45 o   6.9400   1.9930   4.9360   2.4170   8.9430   3.1690 -4.007000 3.986000 
1 1 1   35   11   46 o   24.020   1.2670   25.060   1.8820   22.970   1.6950 2.082000 2.533000 
1 1 1   35   11   47 o   25.710   1.1010   25.410   1.6960   26.010   1.4030 -0.5971000 2.201000 
1 1 1   35   11   48 o   8.3500   2.2550   9.2790   3.3650   7.4210   3.0040 1.858000 4.511000 
1 1 1   35   11   49 o   8.6770   2.2780   8.4070   3.2840   8.9480   3.1580 -0.5407000 4.556000 
1 1 1   35   11   50 o   10.780   2.1360   13.300   2.9190   8.2480   3.1190 5.054000 4.271000 
1 1 1   35   12    0 o   52.870   0.8297   52.870   0.8297   52.870   0.8297 0.000000 0.000000 
1 1 1   35   12    1 o   99.300   0.5639   99.260   0.7951   99.330   0.7998 -0.7078000E-01 1.128000 
1 1 1   35   12    2 o   29.460   0.9260   29.340   1.3470   29.580   1.2710 -0.2442000 1.852000 
1 1 1   35   12    3 o   38.940   0.7003   38.990   0.9919   38.890   0.9889 0.1046000 1.401000 
1 1 1   35   12    4 o   35.540   0.7899   34.980   1.1080   36.090   1.1260 -1.106000 1.580000 
1 1 1   35   12    5 o   61.590   0.5449   61.480   0.7607   61.710   0.7804 -0.2348000 1.090000 
1 1 1   35   12    6 o   48.000   0.6191   47.550   0.8668   48.460   0.8843 -0.9153000 1.238000 
1 1 1   35   12    7 o   44.780   0.6337   44.290   0.8898   45.270   0.9026 -0.9881000 1.267000 
1 1 1   35   12    8 o   23.520   1.0690   24.270   1.4400   22.770   1.5810 1.506000 2.138000 
1 1 1   35   12    9 o   64.000   0.5360   63.080   0.7524   64.910   0.7637 -1.836000 1.072000 
1 1 1   35   12   10 o   22.210   1.1860   20.580   1.7460   23.830   1.6050 -3.244000 2.372000 
1 1 1   35   12   11 o   64.690   0.5323   64.430   0.7504   64.950   0.7552 -0.5196000 1.065000 
1 1 1   35   12   12 o   44.420   0.6743   44.250   1.0220   44.600   0.8801 -0.3499000 1.349000 
1 1 1   35   12   13 o   65.970   0.5278   65.980   0.7429   65.950   0.7499 0.2281000E-01 1.056000 
1 1 1   35   12   14 o   44.600   0.6342   44.350   0.9213   44.840   0.8720 -0.4907000 1.268000 
1 1 1   35   12   15 o   80.670   0.5223   80.500   0.7368   80.840   0.7403 -0.3438000 1.045000 
1 1 1   35   12   16 o   81.460   0.5642   81.970   0.7393   80.950   0.8524 1.020000 1.128000 
1 1 1   35   12   17 f   64.190   0.5289   64.220   0.7505   64.170   0.7456 0.5839000E-01 1.058000 
1 1 1   35   12   18 o   71.070   0.5239   70.720   0.7371   71.420   0.7447 -0.6969000 1.048000 
1 1 1   35   12   19 o   44.440   0.6360   44.730   0.9205   44.150   0.8777 0.5832000 1.272000 
1 1 1   35   12   20 o   29.820   0.8941   30.310   1.2020   29.320   1.3240 0.9891000 1.788000 
1 1 1   35   12   21 o   94.350   0.5452   94.590   0.7626   94.110   0.7795 0.4737000 1.090000 
1 1 1   35   12   22 o   29.650   0.8676   30.600   1.2250   28.710   1.2290 1.896000 1.735000 
1 1 1   35   12   23 o   28.100   0.9183   27.280   1.3860   28.910   1.2050 -1.628000 1.837000 
1 1 1   35   12   24 o   19.550   1.2650   18.500   1.9490   20.600   1.6120 -2.103000 2.530000 
1 1 1   35   12   25 o   27.990   0.9896   26.750   1.4370   29.220   1.3610 -2.473000 1.979000 
1 1 1   35   12   26 o   37.270   0.8348   37.050   1.0790   37.490   1.2740 -0.4453000 1.670000 
1 1 1   35   12   27 o   58.650   0.5877   58.150   0.8262   59.150   0.8360 -0.9931000 1.175000 
1 1 1   35   12   28 f   42.710   0.7171   42.600   0.9945   42.810   1.0330 -0.2083000 1.434000 
1 1 1   35   12   29 o   37.470   0.8089   37.400   1.1220   37.540   1.1650 -0.1380000 1.618000 
1 1 1   35   12   30 o   54.830   0.6158   54.710   0.8566   54.960   0.8848 -0.2490000 1.232000 
1 1 1   35   12   31 o   56.530   0.6155   56.360   0.8445   56.700   0.8956 -0.3375000 1.231000 
1 1 1   35   12   32 o   29.240   0.9731   27.880   1.3500   30.600   1.4020 -2.724000 1.946000 
1 1 1   35   12   33 o   18.380   1.7850   17.610   2.8210   19.150   2.1890 -1.543000 3.571000 
1 1 1   35   12   34 o   27.610   1.1690   27.380   1.8440   27.850   1.4380 -0.4679000 2.339000 
1 1 1   35   12   35 o   17.980   2.1430   20.350   2.9760   15.610   3.0850 4.739000 4.286000 
1 1 1   35   12   36 o   58.190   0.6615   58.930   0.9984   57.460   0.8680 1.468000 1.323000 
1 1 1   35   12   37 o   37.250   0.8168   37.510   1.2000   37.000   1.1090 0.5154000 1.634000 
1 1 1   35   12   38 o   33.450   0.8576   32.780   1.2810   34.120   1.1410 -1.341000 1.715000 
1 1 1   35   12   39 o   7.5460   2.1540   5.1590   2.5000   9.9340   3.5070 -4.775000 4.307000 
1 1 1   35   12   40 o   4.9910   1.7670   5.8450   2.8640   4.1370   2.0700 1.708000 3.534000 
1 1 1   35   12   41 o   12.610   2.1450   15.790   2.8920   9.4250   3.1680 6.361000 4.289000 
1 1 1   35   12   42 o   19.460   1.4460   22.640   1.8400   16.270   2.2310 6.370000 2.891000 
1 1 1   35   12   43 o   5.4970   1.8110   5.4310   2.5620   5.5630   2.5610 -0.1320000 3.623000 
1 1 1   35   12   44 o   8.5130   2.2370   9.9690   3.3590   7.0580   2.9560 2.911000 4.474000 
1 1 1   35   12   45 o   12.220   2.3930   13.060   3.6370   11.390   3.1120 1.666000 4.787000 
1 1 1   35   12   46 o   9.7660   2.2080   14.810   3.7590   4.7270   2.3160 10.08000 4.415000 
1 1 1   35   12   47 o   26.260   1.1630   28.570   1.7640   23.960   1.5160 4.608000 2.326000 
1 1 1   35   12   48 o   7.2930   2.0850   9.2390   3.3310   5.3470   2.5100 3.891000 4.171000 
1 1 1   35   12   49 o   17.980   1.5030   18.510   2.1860   17.460   2.0630 1.055000 3.006000 
1 1 1   35   12   50 o   7.9120   2.2000   8.5000   3.2260   7.3240   2.9920 1.176000 4.400000 
1 1 1   35   13    0 o   26.910   1.4180   26.910   1.4180   26.910   1.4180 0.000000 0.000000 
1 1 1   35   13    1 o   79.490   0.5328   79.180   0.7478   79.790   0.7592 -0.6134000 1.066000 
1 1 1   35   13    2 o   33.820   0.8026   34.570   1.1020   33.070   1.1680 1.494000 1.605000 
1 1 1   35   13    3 o   30.470   0.9065   31.660   1.2430   29.280   1.3190 2.378000 1.813000 
1 1 1   35   13    4 o   25.820   1.0110   24.970   1.4880   26.670   1.3690 -1.695000 2.022000 
1 1 1   35   13    5 o   55.370   0.5742   55.360   0.8155   55.390   0.8087 -0.3536000E-01 1.148000 
1 1 1   35   13    6 o   47.570   0.6174   48.990   0.8616   46.160   0.8846 2.829000 1.235000 
1 1 1   35   13    7 o   88.640   0.5438   88.560   0.7728   88.730   0.7652 -0.1741000 1.088000 
1 1 1   35   13    8 o   66.300   0.5386   66.720   0.7588   65.870   0.7646 0.8512000 1.077000 
1 1 1   35   13    9 o   48.320   0.6439   48.960   0.9655   47.690   0.8522 1.270000 1.288000 
1 1 1   35   13   10 o   38.370   0.7156   39.080   0.9902   37.650   1.0330 1.431000 1.431000 
1 1 1   35   13   11 o   53.920   0.6190   52.750   0.9471   55.090   0.7971 -2.346000 1.238000 
1 1 1   35   13   12 o   41.120   0.6668   41.320   0.9465   40.910   0.9396 0.4088000 1.334000 
1 1 1   35   13   13 o   67.870   0.5282   67.570   0.7525   68.170   0.7415 -0.6046000 1.056000 
1 1 1   35   13   14 o   68.080   0.5283   68.180   0.7533   67.980   0.7410 0.2020000 1.057000 
1 1 1   35   13   15 o   36.190   0.7759   37.750   1.0310   34.630   1.1600 3.123000 1.552000 
1 1 1   35   13   16 o   56.740   0.5626   55.100   0.8140   58.380   0.7768 -3.276000 1.125000 
1 1 1   35   13   17 o   59.650   0.5453   59.990   0.7784   59.310   0.7638 0.6829000 1.091000 
1 1 1   35   13   18 o   74.680   0.5003   74.630   0.7446   74.730   0.6684 -0.9263000E-01 1.001000 
1 1 1   35   13   19 o   13.720   1.8330   14.140   2.6280   13.310   2.5550 0.8239000 3.665000 
1 1 1   35   13   20 o   8.8840   2.3120   8.4400   3.0710   9.3280   3.4560 -0.8882000 4.623000 
1 1 1   35   13   21 o  110.100   0.5928  110.600   0.8290  109.500   0.8476 1.126000 1.186000 
1 1 1   35   13   22 o   9.6400   2.1660   12.040   3.0190   7.2410   3.1060 4.798000 4.332000 
1 1 1   35   13   23 o   23.230   1.1650   22.020   1.6860   24.430   1.6090 -2.409000 2.331000 
1 1 1   35   13   24 o   49.680   0.6192   49.110   0.8437   50.250   0.9066 -1.136000 1.238000 
1 1 1   35   13   25 o   12.480   2.1880   11.630   3.1200   13.330   3.0680 -1.705000 4.376000 
1 1 1   35   13   26 o   34.740   0.8093   35.040   1.0810   34.440   1.2050 0.6032000 1.619000 
1 1 1   35   13   27 f   53.610   0.6096   52.450   0.8633   54.760   0.8610 -2.316000 1.219000 
1 1 1   35   13   28 o   20.640   1.3580   21.300   1.7340   19.990   2.0910 1.309000 2.716000 
1 1 1   35   13   29 o   55.920   0.7114   55.230   1.0570   56.610   0.9524 -1.379000 1.423000 
1 1 1   35   13   30 o   29.160   1.1520   28.360   1.8540   29.960   1.3680 -1.607000 2.304000 
1 1 1   35   13   31 o   56.990   0.6683   57.100   1.0110   56.880   0.8749 0.2140000 1.337000 
1 1 1   35   13   32 o   7.4760   2.2790   7.5190   3.3080   7.4320   3.1360 0.8632000E-01 4.558000 
1 1 1   35   13   33 o   44.860   0.7224   44.550   1.0450   45.160   0.9978 -0.6059000 1.445000 
1 1 1   35   13   34 o   45.140   0.7815   44.280   1.0630   46.000   1.1450 -1.716000 1.563000 
1 1 1   35   13   35 f   6.4430   2.1010   5.9020   2.7840   6.9840   3.1480 -1.082000 4.203000 
1 1 1   35   13   36 o   25.340   1.1400   25.270   1.6340   25.410   1.5900 -0.1392000 2.280000 
1 1 1   35   13   37 o   40.540   0.7493   40.300   1.0870   40.770   1.0310 -0.4763000 1.499000 
1 1 1   35   13   38 o   6.5700   2.0440   7.7640   3.1910   5.3770   2.5550 2.387000 4.088000 
1 1 1   35   13   39 o   22.580   1.3580   23.070   2.0850   22.080   1.7410 0.9828000 2.717000 
1 1 1   35   13   40 o   14.100   2.2820   11.030   3.9750   17.170   2.2440 -6.137000 4.564000 
1 1 1   35   13   41 o   7.8860   3.0740  ?   ?    7.8860   3.0740      ?      ? 
1 1 1   35   13   42 o   14.110   1.9000   14.660   2.7020   13.550   2.6730 1.111000 3.801000 
1 1 1   35   13   43 o   11.880   2.1600   12.140   3.1670   11.620   2.9390 0.5238000 4.321000 
1 1 1   35   13   44 f   7.0790   2.1440   7.6730   3.1910   6.4860   2.8650 1.187000 4.289000 
1 1 1   35   13   45 o   5.5060   1.8600   6.3300   2.9260   4.6820   2.2970 1.648000 3.720000 
1 1 1   35   13   46 o   12.560   2.0510   7.6350   3.2620   17.490   2.4860 -9.850000 4.101000 
1 1 1   35   13   47 o   13.940   1.9520   15.200   2.6780   12.690   2.8400 2.515000 3.903000 
1 1 1   35   13   48 o   8.0610   2.1760   6.9410   3.0080   9.1810   3.1440 -2.240000 4.352000 
1 1 1   35   13   49 o   13.210   2.0570   13.200   3.0320   13.220   2.7800 -0.2307000E-01 4.114000 
1 1 1   35   13   50 o   6.8530   2.0760   7.6680   3.1210   6.0390   2.7380 1.629000 4.152000 
1 1 1   35   14    0 f   81.610   0.7633   81.610   0.7633   81.610   0.7633 0.000000 0.000000 
1 1 1   35   14    1 o   78.960   0.5426   78.140   0.7636   79.770   0.7710 -1.632000 1.085000 
1 1 1   35   14    2 o   39.010   0.7533   38.440   1.0700   39.590   1.0610 -1.151000 1.507000 
1 1 1   35   14    3 o   31.920   0.8314   32.430   1.1570   31.410   1.1940 1.020000 1.663000 
1 1 1   35   14    4 o   9.8420   2.2210   11.510   3.1420   8.1760   3.1400 3.332000 4.442000 
1 1 1   35   14    5 o   31.860   0.8438   31.560   1.1950   32.170   1.1920 -0.6052000 1.688000 
1 1 1   35   14    6 o   46.320   0.6451   46.010   0.9062   46.630   0.9183 -0.6200000 1.290000 
1 1 1   35   14    7 o   82.010   0.5363   81.830   0.7552   82.180   0.7617 -0.3438000 1.073000 
1 1 1   35   14    8 o   73.360   0.5712   73.220   0.7375   73.500   0.8723 -0.2796000 1.142000 
1 1 1   35   14    9 o   18.930   1.9030   19.270   2.6090   18.590   2.7710 0.6739000 3.806000 
1 1 1   35   14   10 o   52.840   0.5869   53.630   0.8154   52.060   0.8445 1.573000 1.174000 
1 1 1   35   14   11 o   22.080   1.1890   20.160   1.8580   23.990   1.4840 -3.827000 2.378000 
1 1 1   35   14   12 o   10.660   2.2170   10.640   3.1240   10.690   3.1460 -0.5485000E-01 4.433000 
1 1 1   35   14   13 o   37.670   0.6971   38.430   1.0290   36.910   0.9407 1.520000 1.394000 
1 1 1   35   14   14 o  108.000   0.5518  108.500   0.8179  107.500   0.7410 0.9985000 1.104000 
1 1 1   35   14   15 o   42.790   0.6907   43.240   0.9439   42.350   1.0090 0.8886000 1.381000 
1 1 1   35   14   16 f   29.630   1.2220   22.470   1.9480   36.780   1.4760 -14.31000 2.444000 
1 1 1   35   14   17 o   43.320   0.6700   43.240   0.9212   43.410   0.9732 -0.1727000 1.340000 
1 1 1   35   14   18 o   30.980   0.8865   33.050   1.1340   28.910   1.3630 4.136000 1.773000 
1 1 1   35   14   19 o   64.460   0.5536   64.790   0.7742   64.120   0.7914 0.6693000 1.107000 
1 1 1   35   14   20 o   58.750   0.5636   59.150   0.7872   58.350   0.8068 0.8017000 1.127000 
1 1 1   35   14   21 f   91.060   0.5523   91.180   0.7687   90.950   0.7932 0.2285000 1.105000 
1 1 1   35   14   22 o   38.570   0.7360   38.270   0.9997   38.870   1.0800 -0.5960000 1.472000 
1 1 1   35   14   23 o   53.630   0.6838   54.900   1.0380   52.360   0.8907 2.540000 1.368000 
1 1 1   35   14   24 o   32.520   0.9515   33.430   1.4200   31.610   1.2670 1.822000 1.903000 
1 1 1   35   14   25 o   34.930   0.9202   35.160   1.4100   34.700   1.1830 0.4616000 1.840000 
1 1 1   35   14   26 o   19.420   1.6820   19.620   2.6040   19.230   2.1310 0.3982000 3.365000 
1 1 1   35   14   27 f   25.340   1.2690   25.040   1.9730   25.640   1.5970 -0.5984000 2.538000 
1 1 1   35   14   28 o   17.060   1.7630   18.890   2.2260   15.230   2.7350 3.653000 3.526000 
1 1 1   35   14   29 o   48.220   0.6911   47.270   0.9968   49.170   0.9575 -1.906000 1.382000 
1 1 1   35   14   30 f   16.860   1.7860   19.170   2.2780   14.550   2.7520 4.617000 3.573000 
1 1 1   35   14   31 o   9.2670   2.3500   8.2490   3.3510   10.280   3.2950 -2.035000 4.699000 
1 1 1   35   14   32 o   41.460   0.7853   41.260   1.1500   41.660   1.0700 -0.3996000 1.571000 
1 1 1   35   14   33 o   29.810   1.0230   29.750   1.4780   29.880   1.4160 -0.1293000 2.046000 
1 1 1   35   14   34 o   29.360   1.2030   30.600   1.6510   28.120   1.7490 2.475000 2.406000 
1 1 1   35   14   35 o   31.670   0.9690   31.430   1.4100   31.910   1.3300 -0.4767000 1.938000 
1 1 1   35   14   36 o   6.7640   2.1160   6.7280   2.9960   6.8000   2.9890 -0.7173000E-01 4.232000 
1 1 1   35   14   37 o   15.370   1.9580   14.210   3.0310   16.530   2.4790 -2.318000 3.915000 
1 1 1   35   14   38 o   4.7190   1.6440   4.9670   2.4300   4.4710   2.2150 0.4961000 3.288000 
1 1 1   35   14   39 o   7.8750   2.0800   5.6270   2.6660   10.120   3.1920 -4.495000 4.159000 
1 1 1   35   14   40 o   20.660   1.3850   22.400   1.8770   18.920   2.0370 3.483000 2.770000 
1 1 1   35   14   41 o   11.040   2.2120   12.710   3.0700   9.3680   3.1840 3.341000 4.423000 
1 1 1   35   14   42 o   10.990   2.1080   8.6770   3.3010   13.290   2.6230 -4.617000 4.216000 
1 1 1   35   14   43 o   17.260   1.5990   17.410   2.3220   17.110   2.1990 0.3001000 3.197000 
1 1 1   35   14   44 f   24.420   1.1300   25.590   1.6040   23.250   1.5940 2.345000 2.261000 
1 1 1   35   14   45 o   20.650   1.6620   25.380   1.7160   15.910   2.8460 9.472000 3.323000 
1 1 1   35   14   46 o   15.680   1.8770   14.500   2.9980   16.860   2.2610 -2.359000 3.755000 
1 1 1   35   14   47 o   11.970   2.1130   15.650   2.5830   8.2810   3.3460 7.371000 4.227000 
1 1 1   35   14   48 o   19.080   1.3920   17.810   2.1390   20.340   1.7820 -2.528000 2.784000 
1 1 1   35   14   49 o   15.710   1.8430   17.280   2.6070   14.140   2.6060 3.137000 3.687000 
1 1 1   35   15    0 o   83.230   0.7847   83.230   0.7847   83.230   0.7847 0.000000 0.000000 
1 1 1   35   15    1 o  106.900   0.5877  107.800   0.8372  105.900   0.8251 1.940000 1.175000 
1 1 1   35   15    2 o   60.780   0.5695   61.040   0.8087   60.520   0.8019 0.5206000 1.139000 
1 1 1   35   15    3 f  100.700   0.5633  100.200   0.7931  101.100   0.8000 -0.9417000 1.127000 
1 1 1   35   15    4 o   15.460   1.7520   16.230   2.3240   14.680   2.6240 1.547000 3.505000 
1 1 1   35   15    5 o   45.110   0.6546   45.290   0.9074   44.930   0.9438 0.3578000 1.309000 
1 1 1   35   15    6 o   53.630   0.6951   52.250   1.1700   55.010   0.7515 -2.755000 1.390000 
1 1 1   35   15    7 o   25.950   1.2070   26.420   1.6830   25.470   1.7300 0.9565000 2.414000 
1 1 1   35   15    8 o   83.700   0.5443   84.280   0.7579   83.120   0.7813 1.160000 1.089000 
1 1 1   35   15    9 o   33.850   0.8275   33.750   1.1480   33.960   1.1920 -0.2065000 1.655000 
1 1 1   35   15   10 o   30.370   0.9018   31.300   1.1560   29.430   1.3840 1.863000 1.804000 
1 1 1   35   15   11 o   33.170   0.8333   33.150   1.1380   33.200   1.2170 -0.4293000E-01 1.667000 
1 1 1   35   15   12 o   15.700   1.7580   15.190   2.5330   16.210   2.4400 -1.014000 3.517000 
1 1 1   35   15   13 o   36.810   0.8038   37.830   1.0120   35.800   1.2490 2.028000 1.608000 
1 1 1   35   15   14 f   11.900   1.8980   16.180   2.1750   7.6200   3.1110 8.559000 3.796000 
1 1 1   35   15   15 o   63.690   0.6099   62.280   0.9291   65.100   0.7905 -2.827000 1.220000 
1 1 1   35   15   16 o   35.880   0.8774   33.790   1.4010   37.960   1.0570 -4.166000 1.755000 
1 1 1   35   15   17 o   67.010   0.5933   66.940   0.8884   67.080   0.7866 -0.1384000 1.187000 
1 1 1   35   15   18 o   87.460   0.5925   87.520   0.8917   87.400   0.7805 0.1197000 1.185000 
1 1 1   35   15   19 o   26.720   1.0960   27.420   1.5770   26.020   1.5220 1.398000 2.192000 
1 1 1   35   15   20 o   17.290   1.7610   15.780   2.8160   18.810   2.1140 -3.029000 3.521000 
1 1 1   35   15   21 o  100.900   0.5796  100.800   0.8219  101.000   0.8174 -0.1634000 1.159000 
1 1 1   35   15   22 o   33.880   0.8789   34.450   1.2160   33.300   1.2690 1.145000 1.758000 
1 1 1   35   15   23 o   24.690   1.1850   25.110   1.6860   24.270   1.6670 0.8420000 2.371000 
1 1 1   35   15   24 o   47.870   0.6814   48.630   0.9737   47.110   0.9534 1.516000 1.363000 
1 1 1   35   15   25 o   50.840   0.6531   50.500   0.9373   51.170   0.9097 -0.6756000 1.306000 
1 1 1   35   15   26 o   26.520   1.1440   25.190   1.7270   27.860   1.5010 -2.665000 2.288000 
1 1 1   35   15   27 o   45.510   0.7162   44.880   1.0440   46.130   0.9811 -1.252000 1.432000 
1 1 1   35   15   28 f   9.9880   2.4040   11.160   3.4910   8.8200   3.3050 2.336000 4.808000 
1 1 1   35   15   29 o   25.610   1.1610   25.950   1.7010   25.270   1.5790 0.6810000 2.321000 
1 1 1   35   15   30 o   17.000   1.8690   16.600   2.8750   17.400   2.3880 -0.8084000 3.738000 
1 1 1   35   15   31 o   30.150   1.0300   29.970   1.5280   30.330   1.3820 -0.3608000 2.060000 
1 1 1   35   15   32 f   32.930   0.9616   32.460   1.4360   33.400   1.2790 -0.9376000 1.923000 
1 1 1   35   15   33 o   18.550   2.0400   22.430   2.3940   14.670   3.3030 7.762000 4.080000 
1 1 1   35   15   34 o   32.960   1.0390   31.880   1.4970   34.040   1.4410 -2.154000 2.078000 
1 1 1   35   15   35 o   29.140   1.0330   29.680   1.5050   28.600   1.4170 1.082000 2.067000 
1 1 1   35   15   36 o   16.170   1.8260   14.550   2.9090   17.800   2.2070 -3.247000 3.651000 
1 1 1   35   15   37 o   24.000   1.1700   23.260   1.7140   24.740   1.5930 -1.483000 2.340000 
1 1 1   35   15   38 o   29.890   1.1370   26.730   1.7850   33.050   1.4100 -6.316000 2.274000 
1 1 1   35   15   39 o   11.290   2.2570   10.230   3.3850   12.350   2.9870 -2.124000 4.514000 
1 1 1   35   15   40 o   31.640   0.9097   29.910   1.4140   33.360   1.1450 -3.445000 1.819000 
1 1 1   35   15   41 o   20.730   1.4600   22.720   1.8760   18.750   2.2370 3.971000 2.919000 
1 1 1   35   15   42 o   28.550   1.0370   29.640   1.3480   27.460   1.5770 2.184000 2.075000 
1 1 1   35   15   43 o   8.4700   2.2020   10.100   3.2760   6.8390   2.9420 3.263000 4.403000 
1 1 1   35   15   44 o   10.220   2.4530   10.100   3.5860   10.340   3.3470 -0.2358000 4.905000 
1 1 1   35   15   45 o   16.180   2.4500   14.640   4.3840   17.730   2.1910 -3.085000 4.901000 
1 1 1   35   15   46 o   10.770   2.3640   9.0760   3.3670   12.470   3.3200 -3.392000 4.729000 
1 1 1   35   15   47 o   6.6550   2.0540   6.9870   2.9890   6.3220   2.8170 0.6647000 4.108000 
1 1 1   35   15   48 o   13.240   2.1770   11.440   3.5720   15.040   2.4890 -3.597000 4.354000 
1 1 1   35   15   49 o   14.790   2.0260   15.570   3.0070   14.010   2.7170 1.564000 4.053000 
1 1 1   35   16    0 o   44.550   1.5070   44.550   1.5070   44.550   1.5070 0.000000 0.000000 
1 1 1   35   16    1 o  133.000   0.8151  135.700   0.9690  130.200   1.3110 5.508000 1.630000 
1 1 1   35   16    2 o   32.010   1.1220   34.130   1.7580   29.890   1.3950 4.233000 2.244000 
1 1 1   35   16    3 o   69.300   0.6458   68.020   0.9258   70.590   0.9005 -2.570000 1.292000 
1 1 1   35   16    4 o   46.220   0.7107   46.360   0.9285   46.070   1.0760 0.2888000 1.421000 
1 1 1   35   16    5 o   72.710   0.5627   73.010   0.7953   72.410   0.7964 0.5974000 1.125000 
1 1 1   35   16    6 o   13.330   2.0850   16.330   2.5930   10.340   3.2650 5.990000 4.170000 
1 1 1   35   16    7 o   40.450   0.7449   39.980   1.0700   40.920   1.0370 -0.9428000 1.490000 
1 1 1   35   16    8 o   32.640   0.8996   32.410   1.3090   32.880   1.2340 -0.4781000 1.799000 
1 1 1   35   16    9 o   22.500   1.2690   19.900   2.0280   25.090   1.5270 -5.189000 2.539000 
1 1 1   35   16   10 o   57.440   0.5883   57.990   0.8277   56.890   0.8363 1.101000 1.177000 
1 1 1   35   16   11 o   39.560   0.7591   39.360   1.0750   39.750   1.0730 -0.3937000 1.518000 
1 1 1   35   16   12 o   20.990   1.3640   19.400   2.0820   22.580   1.7640 -3.182000 2.728000 
1 1 1   35   16   13 o   29.240   0.9723   29.040   1.4200   29.440   1.3290 -0.3977000 1.945000 
1 1 1   35   16   14 o   41.780   0.7875   40.520   1.2100   43.040   1.0080 -2.516000 1.575000 
1 1 1   35   16   15 f   15.460   1.8390   15.140   2.7370   15.780   2.4560 -0.6463000 3.678000 
1 1 1   35   16   16 o   27.280   1.0420   26.530   1.5310   28.030   1.4150 -1.503000 2.085000 
1 1 1   35   16   17 o   25.470   1.1010   25.660   1.5610   25.280   1.5510 0.3823000 2.201000 
1 1 1   35   16   18 o   75.650   0.5438   75.860   0.7789   75.430   0.7592 0.4279000 1.088000 
1 1 1   35   16   19 o   29.220   0.9810   27.000   1.4660   31.450   1.3030 -4.452000 1.962000 
1 1 1   35   16   20 o   38.380   0.7745   38.790   1.0870   37.970   1.1040 0.8225000 1.549000 
1 1 1   35   16   21 o   58.070   0.5920   57.960   0.8532   58.170   0.8211 -0.2107000 1.184000 
1 1 1   35   16   22 o   31.290   0.9482   30.690   1.3940   31.880   1.2850 -1.192000 1.896000 
1 1 1   35   16   23 o   39.520   0.7751   38.460   1.1490   40.580   1.0400 -2.128000 1.550000 
1 1 1   35   16   24 o   9.1380   2.3510   10.380   3.4550   7.8960   3.1890 2.484000 4.702000 
1 1 1   35   16   25 o   7.6850   2.2610   8.0100   3.2740   7.3610   3.1200 0.6496000 4.522000 
1 1 1   35   16   26 o   11.320   2.4060   12.130   3.3970   10.520   3.4080 1.607000 4.812000 
1 1 1   35   16   27 o   40.120   0.8124   39.810   1.2150   40.430   1.0790 -0.6172000 1.625000 
1 1 1   35   16   28 o   46.850   0.7121   47.010   1.0560   46.690   0.9553 0.3243000 1.424000 
1 1 1   35   16   29 o   20.040   1.5560   17.780   2.5190   22.300   1.8280 -4.519000 3.112000 
1 1 1   35   16   30 o   64.250   0.5938   63.810   0.8572   64.690   0.8220 -0.8842000 1.188000 
1 1 1   35   16   31 o   24.360   1.2970   25.690   1.7410   23.040   1.9220 2.647000 2.593000 
1 1 1   35   16   32 o   16.070   1.9710   15.190   2.9980   16.950   2.5590 -1.759000 3.941000 
1 1 1   35   16   33 o   44.670   1.1260   59.950   1.2400   29.380   1.8800 30.56000 2.252000 
1 1 1   35   16   34 o   10.980   2.3620   10.590   3.4690   11.370   3.2070 -0.7788000 4.724000 
1 1 1   35   16   35 o   26.820   1.0940   26.860   1.6520   26.770   1.4350 0.8705000E-01 2.188000 
1 1 1   35   16   36 o   11.780   2.2860   11.430   3.3680   12.140   3.0930 -0.7047000 4.573000 
1 1 1   35   16   37 o   20.700   1.3830   19.020   2.1540   22.380   1.7340 -3.364000 2.766000 
1 1 1   35   16   38 o   8.5660   2.3770   8.9750   3.5620   8.1570   3.1490 0.8185000 4.754000 
1 1 1   35   16   39 o   17.130   1.6410   17.030   2.5110   17.240   2.1150 -0.2080000 3.283000 
1 1 1   35   16   40 o   16.420   1.7220   18.000   2.2430   14.840   2.6140 3.161000 3.444000 
1 1 1   35   16   41 o   21.310   1.3340   18.490   2.2160   24.120   1.4870 -5.636000 2.669000 
1 1 1   35   16   42 o   21.890   1.2200   19.860   1.9220   23.920   1.5050 -4.061000 2.441000 
1 1 1   35   16   43 o   17.950   1.5170   17.340   2.2150   18.570   2.0750 -1.227000 3.035000 
1 1 1   35   16   44 o   20.730   1.6640   22.880   2.0780   18.590   2.6000 4.299000 3.328000 
1 1 1   35   16   45 o   18.330   1.5980   17.780   2.3730   18.880   2.1400 -1.105000 3.195000 
1 1 1   35   16   46 o   19.430   1.5090   19.460   2.3260   19.390   1.9230 0.6890000E-01 3.018000 
1 1 1   35   16   47 o   7.3230   2.2130   8.3710   3.4210   6.2760   2.8100 2.095000 4.427000 
1 1 1   35   16   48 o   12.280   2.2760   12.980   3.3730   11.580   3.0570 1.399000 4.552000 
1 1 1   35   16   49 f   17.740   1.8090   17.420   2.6520   18.060   2.4620 -0.6368000 3.619000 
1 1 1   35   17    0 o   6.3870   3.0080   6.3870   3.0080   6.3870   3.0080 0.000000 0.000000 
1 1 1   35   17    1 o   84.120   0.6023   83.160   0.9080   85.080   0.7918 -1.921000 1.205000 
1 1 1   35   17    2 o   31.610   0.9672   32.370   1.3900   30.850   1.3460 1.514000 1.934000 
1 1 1   35   17    3 o   15.340   1.9660   14.090   2.9640   16.590   2.5850 -2.505000 3.932000 
1 1 1   35   17    4 o   8.2400   2.2450   9.4780   3.3100   7.0010   3.0340 2.477000 4.491000 
1 1 1   35   17    5 o   83.180   0.5657   83.100   0.8080   83.260   0.7920 -0.1602000 1.131000 
1 1 1   35   17    6 o   39.230   0.7742   39.160   1.1580   39.310   1.0280 -0.1504000 1.548000 
1 1 1   35   17    7 o   23.900   1.1860   22.820   1.7490   24.970   1.6020 -2.147000 2.372000 
1 1 1   35   17    8 o   36.690   0.8258   35.440   1.2230   37.930   1.1100 -2.489000 1.652000 
1 1 1   35   17    9 o   30.980   0.9979   30.310   1.5240   31.650   1.2890 -1.336000 1.996000 
1 1 1   35   17   10 o   29.350   1.0450   28.370   1.4380   30.340   1.5170 -1.976000 2.090000 
1 1 1   35   17   11 o   52.620   0.6780   52.150   0.9019   53.080   1.0130 -0.9321000 1.356000 
1 1 1   35   17   12 o   14.680   2.2050   16.100   2.9590   13.260   3.2700 2.841000 4.410000 
1 1 1   35   17   13 o   71.470   0.5642   70.910   0.8017   72.030   0.7941 -1.115000 1.128000 
1 1 1   35   17   14 o   28.750   0.9909   28.750   1.4030   28.740   1.4000 0.5531000E-03 1.982000 
1 1 1   35   17   15 o   44.470   0.6821   44.000   1.0010   44.930   0.9269 -0.9371000 1.364000 
1 1 1   35   17   16 o   32.420   0.8898   32.560   1.3050   32.280   1.2090 0.2777000 1.780000 
1 1 1   35   17   17 o   29.000   0.9814   27.460   1.4810   30.530   1.2880 -3.078000 1.963000 
1 1 1   35   17   18 o   82.790   0.5538   82.820   0.7990   82.760   0.7671 0.6171000E-01 1.108000 
1 1 1   35   17   19 o   46.070   0.6806   46.560   0.9549   45.590   0.9700 0.9703000 1.361000 
1 1 1   35   17   20 o   33.680   0.8670   33.900   1.2270   33.470   1.2250 0.4220000 1.734000 
1 1 1   35   17   21 o   49.400   0.6564   48.420   0.9233   50.380   0.9331 -1.959000 1.313000 
1 1 1   35   17   22 o   22.050   1.2970   22.830   1.8590   21.270   1.8080 1.561000 2.593000 
1 1 1   35   17   23 o   42.240   0.7643   42.400   1.1330   42.080   1.0260 0.3236000 1.529000 
1 1 1   35   17   24 o   44.430   0.7296   43.980   1.0510   44.880   1.0120 -0.9063000 1.459000 
1 1 1   35   17   25 o   27.870   1.0810   29.150   1.4950   26.600   1.5600 2.545000 2.161000 
1 1 1   35   17   26 o   28.570   1.0730   28.690   1.5860   28.450   1.4470 0.2354000 2.147000 
1 1 1   35   17   27 o   53.910   0.6467   54.730   0.9292   53.090   0.8998 1.635000 1.293000 
1 1 1   35   17   28 o   28.080   1.0870   28.270   1.5900   27.890   1.4810 0.3750000 2.173000 
1 1 1   35   17   29 o   8.3970   2.3070   9.7080   3.4500   7.0860   3.0630 2.622000 4.614000 
1 1 1   35   17   30 o   58.100   0.6203   57.570   0.8744   58.630   0.8800 -1.061000 1.241000 
1 1 1   35   17   31 o   38.060   0.8540   37.830   1.2620   38.290   1.1510 -0.4528000 1.708000 
1 1 1   35   17   32 o   33.630   0.9434   34.670   1.3330   32.580   1.3360 2.093000 1.887000 
1 1 1   35   17   33 o   9.5670   2.3700   12.390   3.6640   6.7460   3.0080 5.643000 4.740000 
1 1 1   35   17   34 o   27.530   1.1340   27.070   1.6760   28.000   1.5290 -0.9256000 2.269000 
1 1 1   35   17   35 o   32.440   0.9421   32.600   1.3740   32.270   1.2890 0.3280000 1.884000 
1 1 1   35   17   36 o   12.120   2.1430   15.420   2.7330   8.8310   3.3010 6.587000 4.286000 
1 1 1   35   17   37 o   7.8460   2.1900   6.1130   2.8280   9.5790   3.3460 -3.467000 4.381000 
1 1 1   35   17   38 o   21.050   1.3860   22.930   1.8120   19.160   2.0970 3.772000 2.771000 
1 1 1   35   17   39 o   7.1330   2.1390   6.2160   2.8640   8.0500   3.1770 -1.834000 4.278000 
1 1 1   35   17   40 f   13.640   2.0190   14.440   2.8010   12.830   2.9070 1.612000 4.037000 
1 1 1   35   17   41 o   9.5900   2.1470   7.3410   3.0930   11.840   2.9780 -4.497000 4.293000 
1 1 1   35   17   42 o   9.5960   2.2980   8.8490   3.2700   10.340   3.2300 -1.495000 4.596000 
1 1 1   35   17   43 o   19.100   1.6420   20.470   2.3180   17.740   2.3270 2.731000 3.284000 
1 1 1   35   17   44 o   7.6610   2.4110   9.2210   3.9210   6.1010   2.8080 3.120000 4.823000 
1 1 1   35   17   45 o   23.080   1.3190   24.080   1.9860   22.090   1.7370 1.991000 2.639000 
1 1 1   35   17   46 o   14.970   2.0280   16.740   2.8340   13.190   2.9020 3.546000 4.057000 
1 1 1   35   17   47 o   10.350   2.1960   8.4380   3.1380   12.260   3.0730 -3.822000 4.392000 
1 1 1   35   17   48 o   16.100   1.6430   15.480   2.4100   16.730   2.2340 -1.246000 3.286000 
1 1 1   35   18    0 o   20.590   2.0990   20.590   2.0990   20.590   2.0990 0.000000 0.000000 
1 1 1   35   18    1 o   20.650   1.4400   18.440   2.2130   22.870   1.8420 -4.437000 2.879000 
1 1 1   35   18    2 o   42.600   0.7503   42.710   1.0800   42.480   1.0420 0.2297000 1.501000 
1 1 1   35   18    3 o   76.750   0.5649   76.670   0.7873   76.830   0.8104 -0.1626000 1.130000 
1 1 1   35   18    4 o   14.660   2.0530   17.110   2.5290   12.210   3.2340 4.897000 4.105000 
1 1 1   35   18    5 o   36.890   0.8386   36.660   1.1800   37.120   1.1920 -0.4578000 1.677000 
1 1 1   35   18    6 o   89.160   0.5646   90.160   0.8026   88.150   0.7943 2.012000 1.129000 
1 1 1   35   18    7 o   56.230   0.6049   55.860   0.8442   56.590   0.8666 -0.7291000 1.210000 
1 1 1   35   18    8 f   15.490   1.8480   14.810   2.7880   16.170   2.4260 -1.356000 3.696000 
1 1 1   35   18    9 o   11.440   2.1820   8.2870   3.2920   14.600   2.8640 -6.313000 4.364000 
1 1 1   35   18   10 o   67.150   0.7306   67.970   1.1020   66.320   0.9591 1.650000 1.461000 
1 1 1   35   18   11 o   69.360   0.6223   69.500   0.9338   69.230   0.8228 0.2730000 1.245000 
1 1 1   35   18   12 o   22.020   1.3450   20.400   2.1070   23.640   1.6730 -3.235000 2.691000 
1 1 1   35   18   13 o   27.310   1.0690   27.340   1.5460   27.270   1.4770 0.6249000E-01 2.138000 
1 1 1   35   18   14 o   40.360   0.7356   40.910   1.0630   39.800   1.0170 1.103000 1.471000 
1 1 1   35   18   15 o   31.000   0.9405   31.060   1.4280   30.940   1.2240 0.1133000 1.881000 
1 1 1   35   18   16 o   40.760   0.7561   41.410   1.1100   40.110   1.0270 1.300000 1.512000 
1 1 1   35   18   17 o   21.090   1.3090   21.690   1.8630   20.490   1.8390 1.197000 2.618000 
1 1 1   35   18   18 o   93.050   0.5653   93.730   0.8148   92.380   0.7838 1.347000 1.131000 
1 1 1   35   18   19 o   54.680   0.6091   54.520   0.8708   54.840   0.8518 -0.3175000 1.218000 
1 1 1   35   18   20 o   40.240   0.7722   40.650   1.1130   39.840   1.0710 0.8072000 1.544000 
1 1 1   35   18   21 o   34.690   0.8503   34.470   1.1960   34.900   1.2090 -0.4284000 1.701000 
1 1 1   35   18   22 o   48.360   0.6826   47.870   0.9807   48.850   0.9497 -0.9796000 1.365000 
1 1 1   35   18   23 o   18.730   1.6330   17.790   2.5620   19.670   2.0260 -1.875000 3.266000 
1 1 1   35   18   24 o   59.170   0.6162   59.700   0.8740   58.640   0.8689 1.062000 1.232000 
1 1 1   35   18   25 o   31.580   1.0920   34.760   1.5700   28.400   1.5200 6.361000 2.185000 
1 1 1   35   18   26 o   41.840   0.7720   41.260   1.1450   42.420   1.0360 -1.167000 1.544000 
1 1 1   35   18   27 o   18.100   1.7000   17.750   2.5090   18.460   2.2950 -0.7099000 3.400000 
1 1 1   35   18   28 o   46.340   0.7247   46.690   1.0500   45.990   0.9989 0.6948000 1.449000 
1 1 1   35   18   29 o   9.7260   2.4430   9.3760   3.4600   10.080   3.4490 -0.7003000 4.886000 
1 1 1   35   18   30 o   49.270   0.6933   48.610   1.0140   49.940   0.9458 -1.324000 1.387000 
1 1 1   35   18   31 o   15.710   2.0390   15.520   3.0250   15.900   2.7340 -0.3801000 4.077000 
1 1 1   35   18   32 o   51.390   0.7338   50.860   0.9793   51.920   1.0930 -1.063000 1.468000 
1 1 1   35   18   33 o   26.580   1.1560   26.390   1.7220   26.780   1.5420 -0.3991000 2.311000 
1 1 1   35   18   34 o   52.500   0.6643   52.890   0.9805   52.120   0.8967 0.7628000 1.329000 
1 1 1   35   18   35 o   32.420   0.9206   34.300   1.3130   30.540   1.2910 3.756000 1.841000 
1 1 1   35   18   36 o   16.940   1.7900   14.080   2.9720   19.800   1.9950 -5.717000 3.579000 
1 1 1   35   18   37 o   28.760   0.9940   26.780   1.5280   30.740   1.2720 -3.961000 1.988000 
1 1 1   35   18   38 o   14.370   1.9330   12.430   3.0740   16.300   2.3450 -3.871000 3.866000 
1 1 1   35   18   39 o   15.270   1.8440   16.130   2.5730   14.400   2.6430 1.729000 3.688000 
1 1 1   35   18   40 o   20.690   1.3200   20.650   1.9100   20.720   1.8210 -0.7491000E-01 2.639000 
1 1 1   35   18   41 o   9.4090   2.2120   7.0910   3.0570   11.730   3.1980 -4.637000 4.424000 
1 1 1   35   18   42 o   15.380   1.8530   13.100   2.9860   17.660   2.1940 -4.568000 3.705000 
1 1 1   35   18   43 o   25.100   1.2610   26.470   1.7850   23.740   1.7810 2.729000 2.521000 
1 1 1   35   18   44 o   18.270   1.7870   22.140   2.2350   14.400   2.7880 7.738000 3.573000 
1 1 1   35   18   45 o   21.650   1.3730   21.520   2.1440   21.770   1.7160 -0.2516000 2.746000 
1 1 1   35   18   46 o   18.840   1.4410   18.780   2.1230   18.910   1.9490 -0.1361000 2.882000 
1 1 1   35   18   47 o   15.650   1.7290   15.910   2.4240   15.380   2.4670 0.5344000 3.459000 
1 1 1   35   18   48 o   14.320   1.9000   16.650   2.2350   11.990   3.0720 4.664000 3.800000 
1 1 1   35   19    0 o   23.520   1.9550   23.520   1.9550   23.520   1.9550 0.000000 0.000000 
1 1 1   35   19    1 o   26.090   1.1510   23.810   1.7490   28.380   1.4960 -4.571000 2.302000 
1 1 1   35   19    2 o   33.930   0.9128   33.320   1.3380   34.530   1.2420 -1.210000 1.826000 
1 1 1   35   19    3 o   67.000   0.5800   66.710   0.8357   67.290   0.8046 -0.5743000 1.160000 
1 1 1   35   19    4 o   6.2170   2.0360   5.0600   2.4690   7.3740   3.2370 -2.313000 4.071000 
1 1 1   35   19    5 o   59.490   0.7371   60.970   1.2000   58.020   0.8559 2.948000 1.474000 
1 1 1   35   19    6 o  108.900   0.6967  109.600   0.9908  108.100   0.9797 1.539000 1.393000 
1 1 1   35   19    7 o   60.740   0.6845   61.410   0.9299   60.080   1.0050 1.327000 1.369000 
1 1 1   35   19    8 o   39.500   0.8991   39.350   1.2890   39.650   1.2540 -0.2999000 1.798000 
1 1 1   35   19    9 o   13.520   2.0660   8.1400   3.2950   18.900   2.4940 -10.76000 4.132000 
1 1 1   35   19   10 o   35.130   0.8663   34.890   1.2140   35.370   1.2360 -0.4837000 1.733000 
1 1 1   35   19   11 o   41.390   0.7502   41.430   1.0810   41.340   1.0410 0.9179000E-01 1.500000 
1 1 1   35   19   12 o   33.240   0.9033   32.270   1.3540   34.220   1.1950 -1.951000 1.807000 
1 1 1   35   19   13 o   21.890   1.3120   21.710   1.8910   22.060   1.8200 -0.3511000 2.625000 
1 1 1   35   19   14 o   49.320   0.6611   49.710   0.9465   48.930   0.9234 0.7789000 1.322000 
1 1 1   35   19   15 o   22.440   1.2930   22.070   1.9040   22.800   1.7510 -0.7346000 2.587000 
1 1 1   35   19   16 o   45.960   0.6850   45.510   0.9814   46.400   0.9560 -0.8928000 1.370000 
1 1 1   35   19   17 f   41.850   0.7267   41.460   1.0700   42.230   0.9841 -0.7705000 1.453000 
1 1 1   35   19   18 o   41.000   0.7392   41.220   1.0630   40.780   1.0270 0.4372000 1.478000 
1 1 1   35   19   19 o   57.900   0.6023   57.420   0.8606   58.370   0.8427 -0.9507000 1.205000 
1 1 1   35   19   20 o   25.890   1.1260   27.480   1.4790   24.300   1.6980 3.174000 2.252000 
1 1 1   35   19   21 o   7.7080   2.2520   7.3940   3.1600   8.0210   3.2090 -0.6273000 4.504000 
1 1 1   35   19   22 o   25.610   1.1710   25.400   1.6300   25.820   1.6820 -0.4194000 2.342000 
1 1 1   35   19   23 o   22.970   1.3650   20.530   2.1950   25.400   1.6230 -4.871000 2.730000 
1 1 1   35   19   24 o   29.960   1.0190   28.970   1.4970   30.950   1.3820 -1.986000 2.038000 
1 1 1   35   19   25 o   10.860   2.3200   8.7000   3.3290   13.020   3.2340 -4.316000 4.641000 
1 1 1   35   19   26 o   50.240   0.6808   49.480   1.0080   50.990   0.9155 -1.514000 1.362000 
1 1 1   35   19   27 o   37.530   0.8522   37.930   1.2430   37.130   1.1660 0.8005000 1.704000 
1 1 1   35   19   28 o   15.120   2.0460   16.960   2.6390   13.270   3.1280 3.691000 4.093000 
1 1 1   35   19   29 o   35.910   0.8677   36.300   1.2460   35.520   1.2080 0.7794000 1.735000 
1 1 1   35   19   30 o   40.700   0.7828   40.640   1.1520   40.750   1.0600 -0.1097000 1.566000 
1 1 1   35   19   31 o   17.920   2.0170   17.480   2.5850   18.350   3.0960 -0.8713000 4.033000 
1 1 1   35   19   32 o   24.040   1.2390   25.570   1.6860   22.500   1.8160 3.069000 2.478000 
1 1 1   35   19   33 o   25.800   1.1400   26.280   1.6390   25.310   1.5830 0.9669000 2.279000 
1 1 1   35   19   34 o   49.090   0.6774   48.990   0.9844   49.190   0.9308 -0.2045000 1.355000 
1 1 1   35   19   35 o   8.8130   2.3030   9.6840   3.3250   7.9410   3.1880 1.742000 4.606000 
1 1 1   35   19   36 o   15.880   1.8540   14.970   2.8090   16.800   2.4210 -1.833000 3.708000 
1 1 1   35   19   37 o   26.690   1.0770   28.780   1.4270   24.600   1.6130 4.176000 2.154000 
1 1 1   35   19   38 f   9.3600   2.3290   8.8960   3.3060   9.8240   3.2830 -0.9278000 4.659000 
1 1 1   35   19   39 o   7.2560   2.1200   8.8230   3.3000   5.6880   2.6630 3.135000 4.240000 
1 1 1   35   19   40 o   13.420   2.0290   13.600   2.7980   13.240   2.9380 0.3574000 4.057000 
1 1 1   35   19   41 o   28.070   1.0670   28.170   1.6690   27.980   1.3300 0.1894000 2.134000 
1 1 1   35   19   42 o   11.360   2.3890   8.9810   3.5030   13.730   3.2480 -4.753000 4.777000 
1 1 1   35   19   43 o   19.910   1.6690   18.830   2.3810   20.990   2.3400 -2.161000 3.338000 
1 1 1   35   19   44 o   22.030   1.4150   24.340   1.9920   19.720   2.0090 4.623000 2.829000 
1 1 1   35   19   45 o   16.670   1.6210   16.050   2.4500   17.290   2.1230 -1.242000 3.242000 
1 1 1   35   19   46 f   23.020   1.1920   21.490   1.8180   24.550   1.5420 -3.067000 2.384000 
1 1 1   35   19   47 o   9.4220   2.2280   7.7250   3.1370   11.120   3.1630 -3.394000 4.455000 
1 1 1   35   20    0 o   48.400   1.0910   48.400   1.0910   48.400   1.0910 0.000000 0.000000 
1 1 1   35   20    1 o   48.030   0.7862   48.680   1.1220   47.380   1.1010 1.302000 1.572000 
1 1 1   35   20    2 o   47.970   0.8568   47.330   1.0950   48.600   1.3180 -1.271000 1.714000 
1 1 1   35   20    3 o   48.620   0.8808   48.920   1.1290   48.330   1.3530 0.5955000 1.762000 
1 1 1   35   20    4 o   38.310   1.0650   43.340   1.5050   33.280   1.5070 10.07000 2.130000 
1 1 1   35   20    5 o   56.910   0.6646   54.370   0.9356   59.450   0.9441 -5.076000 1.329000 
1 1 1   35   20    6 f   19.490   2.0800   11.700   3.7490   27.270   1.8020 -15.57000 4.160000 
1 1 1   35   20    7 o   93.600   0.6224   94.280   0.9566   92.930   0.7966 1.345000 1.245000 
1 1 1   35   20    8 o   37.070   0.8551   35.570   1.2460   38.570   1.1710 -3.006000 1.710000 
1 1 1   35   20    9 o   81.310   0.5691   81.350   0.8113   81.270   0.7984 0.8228000E-01 1.138000 
1 1 1   35   20   10 o   14.150   2.1480   14.580   3.0860   13.720   2.9900 0.8594000 4.297000 
1 1 1   35   20   11 o   85.100   0.5586   85.430   0.7935   84.770   0.7863 0.6645000 1.117000 
1 1 1   35   20   12 o   64.480   0.5702   64.400   0.7989   64.570   0.8137 -0.1651000 1.140000 
1 1 1   35   20   13 o   41.490   0.7235   40.710   1.0550   42.270   0.9899 -1.567000 1.447000 
1 1 1   35   20   14 o   31.060   1.0000   28.530   1.5170   33.600   1.3040 -5.068000 2.000000 
1 1 1   35   20   15 o   81.870   0.5569   81.960   0.7964   81.790   0.7786 0.1727000 1.114000 
1 1 1   35   20   16 o   42.130   0.7191   41.270   1.0740   42.990   0.9562 -1.715000 1.438000 
1 1 1   35   20   17 o   28.600   1.0130   29.820   1.4100   27.380   1.4550 2.443000 2.026000 
1 1 1   35   20   18 o   17.750   1.6810   17.990   2.4230   17.510   2.3300 0.4820000 3.361000 
1 1 1   35   20   19 o   48.920   0.7166   48.190   1.1060   49.660   0.9110 -1.473000 1.433000 
1 1 1   35   20   20 o   22.190   1.3540   21.970   1.9430   22.410   1.8850 -0.4436000 2.707000 
1 1 1   35   20   21 o   15.360   1.9320   14.110   2.9290   16.620   2.5220 -2.513000 3.865000 
1 1 1   35   20   22 o   51.820   0.6554   51.780   0.9357   51.860   0.9179 -0.7594000E-01 1.311000 
1 1 1   35   20   23 f   13.360   2.2510   12.960   3.2920   13.770   3.0700 -0.8082000 4.502000 
1 1 1   35   20   24 o   18.900   1.6170   19.850   2.2660   17.940   2.3070 1.907000 3.234000 
1 1 1   35   20   25 o   9.4910   2.4570   9.1510   3.5180   9.8320   3.4320 -0.6805000 4.915000 
1 1 1   35   20   26 o   54.830   0.7064   54.360   1.0740   55.310   0.9179 -0.9519000 1.413000 
1 1 1   35   20   27 o   28.330   1.0750   28.430   1.5800   28.230   1.4590 0.1969000 2.151000 
1 1 1   35   20   28 o   26.280   1.1500   27.780   1.5830   24.770   1.6680 3.017000 2.300000 
1 1 1   35   20   29 o   26.660   1.1580   26.620   1.7140   26.700   1.5570 -0.7862000E-01 2.316000 
1 1 1   35   20   30 o   46.730   0.8787   46.620   1.0650   46.840   1.3980 -0.2141000 1.757000 
1 1 1   35   20   31 o   32.620   0.9847   31.550   1.4920   33.690   1.2860 -2.146000 1.969000 
1 1 1   35   20   32 o   7.0070   2.1360   8.2300   3.3030   5.7840   2.7070 2.446000 4.271000 
1 1 1   35   20   33 o   19.790   1.5200   18.580   2.3700   21.000   1.9060 -2.420000 3.041000 
1 1 1   35   20   34 o   7.3000   2.1940   8.4930   3.3730   6.1070   2.8060 2.387000 4.387000 
1 1 1   35   20   35 o   18.830   2.0750   18.420   3.3000   19.230   2.5160 -0.8130000 4.150000 
1 1 1   35   20   36 o   38.870   0.8041   37.580   1.1920   40.160   1.0800 -2.573000 1.608000 
1 1 1   35   20   37 o   7.3000   2.1820   6.8120   3.0010   7.7880   3.1670 -0.9759000 4.363000 
1 1 1   35   20   38 o   20.750   1.4400   23.880   1.6120   17.620   2.3860 6.252000 2.880000 
1 1 1   35   20   39 o   6.4560   2.0580   6.1720   2.8500   6.7400   2.9700 -0.5681000 4.117000 
1 1 1   35   20   40 o   9.2510   2.3570   8.9800   3.4240   9.5230   3.2400 -0.5426000 4.714000 
1 1 1   35   20   41 o   31.490   0.9520   31.450   1.4820   31.540   1.1960 -0.8560000E-01 1.904000 
1 1 1   35   20   42 o   12.840   2.3220   13.220   3.5070   12.460   3.0450 0.7676000 4.644000 
1 1 1   35   20   43 o   11.940   2.2610   8.7230   3.3230   15.160   3.0670 -6.437000 4.522000 
1 1 1   35   20   44 o   8.2740   2.2210   9.2290   3.2330   7.3180   3.0470 1.911000 4.443000 
1 1 1   35   20   45 o   20.340   1.3450   18.900   2.0640   21.770   1.7260 -2.866000 2.690000 
1 1 1   35   20   46 o   20.520   1.3070   21.520   1.7410   19.530   1.9500 1.994000 2.614000 
1 1 1   35   20   47 o   19.980   1.4340   16.850   2.3190   23.110   1.6880 -6.254000 2.868000 
1 1 1   35   21    0 o   24.800   1.9010   24.800   1.9010   24.800   1.9010 0.000000 0.000000 
1 1 1   35   21    1 o   11.310   2.2460   14.410   3.0060   8.1960   3.3380 6.219000 4.492000 
1 1 1   35   21    2 o   65.420   0.6563   63.930   1.0260   66.920   0.8185 -2.998000 1.313000 
1 1 1   35   21    3 o   67.370   0.6783   68.880   0.9330   65.860   0.9849 3.016000 1.357000 
1 1 1   35   21    4 o   31.160   1.3490   26.780   2.0510   35.550   1.7530 -8.772000 2.698000 
1 1 1   35   21    5 o   89.430   0.7431   88.810   1.1300   90.050   0.9652 -1.245000 1.486000 
1 1 1   35   21    6 o   46.750   0.7502   45.460   1.1430   48.050   0.9723 -2.593000 1.500000 
1 1 1   35   21    7 o   34.230   1.0390   30.880   1.5380   37.590   1.3970 -6.709000 2.078000 
1 1 1   35   21    8 o   46.130   0.6968   45.050   1.0290   47.220   0.9402 -2.169000 1.394000 
1 1 1   35   21    9 o   70.330   0.5632   70.290   0.7848   70.370   0.8079 -0.8395000E-01 1.126000 
1 1 1   35   21   10 o   37.200   0.8413   37.810   1.1290   36.580   1.2480 1.225000 1.683000 
1 1 1   35   21   11 o   39.820   0.8047   40.540   1.1540   39.100   1.1220 1.440000 1.609000 
1 1 1   35   21   12 o   88.350   0.5754   87.330   0.8243   89.360   0.8031 -2.026000 1.151000 
1 1 1   35   21   13 o   48.860   0.6744   48.230   0.9738   49.500   0.9332 -1.269000 1.349000 
1 1 1   35   21   14 o   39.820   0.7461   40.160   1.0490   39.480   1.0610 0.6864000 1.492000 
1 1 1   35   21   15 o   74.670   0.5576   74.990   0.7961   74.360   0.7808 0.6294000 1.115000 
1 1 1   35   21   16 o   41.230   0.7395   39.970   1.0820   42.500   1.0090 -2.530000 1.479000 
1 1 1   35   21   17 o   24.510   1.1950   25.880   1.6250   23.140   1.7530 2.740000 2.390000 
1 1 1   35   21   18 o   32.460   0.8969   32.700   1.2700   32.220   1.2670 0.4873000 1.794000 
1 1 1   35   21   19 o   36.300   0.8336   36.640   1.1620   35.970   1.1950 0.6797000 1.667000 
1 1 1   35   21   20 o   33.060   0.9018   34.110   1.2350   32.000   1.3140 2.114000 1.804000 
1 1 1   35   21   21 o   28.170   1.0660   28.440   1.5020   27.900   1.5140 0.5462000 2.132000 
1 1 1   35   21   22 o   42.800   0.7752   42.660   1.1150   42.940   1.0770 -0.2845000 1.550000 
1 1 1   35   21   23 o   51.590   0.6843   50.820   1.0110   52.350   0.9227 -1.536000 1.369000 
1 1 1   35   21   24 o   13.330   2.4450   12.660   3.7990   14.000   3.0800 -1.337000 4.891000 
1 1 1   35   21   25 o   28.530   1.1660   28.320   1.7760   28.740   1.5110 -0.4181000 2.331000 
1 1 1   35   21   26 o   41.980   0.7792   41.510   1.1410   42.440   1.0620 -0.9308000 1.558000 
1 1 1   35   21   27 o   18.560   1.6910   20.710   2.2520   16.420   2.5230 4.287000 3.382000 
1 1 1   35   21   28 o   9.9990   2.4150   10.630   3.4500   9.3630   3.3810 1.271000 4.831000 
1 1 1   35   21   29 o   12.920   2.1570   17.480   2.5990   8.3640   3.4430 9.120000 4.314000 
1 1 1   35   21   30 o   34.070   0.9000   35.610   1.2540   32.530   1.2910 3.073000 1.800000 
1 1 1   35   21   31 o   36.050   0.8721   36.240   1.2610   35.870   1.2050 0.3674000 1.744000 
1 1 1   35   21   32 o   9.5200   2.3530   10.590   3.4160   8.4530   3.2380 2.133000 4.707000 
1 1 1   35   21   33 o   8.8660   2.3520   9.3530   3.4190   8.3790   3.2330 0.9734000 4.705000 
1 1 1   35   21   34 o   17.400   1.9830   19.970   2.5230   14.830   3.0610 5.143000 3.967000 
1 1 1   35   21   35 f   8.0560   2.1570   5.7530   2.7260   10.360   3.3440 -4.606000 4.314000 
1 1 1   35   21   36 o   26.780   1.0920   27.120   1.5680   26.440   1.5210 0.6817000 2.184000 
1 1 1   35   21   37 o   19.980   1.4800   21.380   2.0920   18.590   2.0940 2.785000 2.960000 
1 1 1   35   21   38 o   13.240   2.0270   8.8050   3.3840   17.670   2.2310 -8.868000 4.053000 
1 1 1   35   21   39 o   22.210   1.2090   22.000   1.7110   22.420   1.7070 -0.4238000 2.417000 
1 1 1   35   21   40 o   17.900   1.5150   19.820   1.8940   15.970   2.3650 3.849000 3.030000 
1 1 1   35   21   41 o   24.560   1.1460   26.530   1.6300   22.590   1.6120 3.941000 2.292000 
1 1 1   35   21   42 o   30.930   1.0500   30.640   1.6510   31.210   1.3000 -0.5721000 2.101000 
1 1 1   35   21   43 o   6.2040   1.9840   6.5660   2.9060   5.8430   2.7030 0.7230000 3.968000 
1 1 1   35   21   44 o   23.450   1.1680   23.860   1.6010   23.040   1.7010 0.8163000 2.335000 
1 1 1   35   21   45 o   13.480   2.0590   15.780   2.5220   11.180   3.2560 4.600000 4.119000 
1 1 1   35   21   46 o   7.1140   2.0690   5.3760   2.5480   8.8520   3.2600 -3.476000 4.137000 
1 1 1   35   22    0 o   6.5330   2.9290   6.5330   2.9290   6.5330   2.9290 0.000000 0.000000 
1 1 1   35   22    1 o   51.440   0.6839   50.630   0.9997   52.240   0.9337 -1.607000 1.368000 
1 1 1   35   22    2 o   39.140   0.8092   37.780   1.1600   40.510   1.1280 -2.731000 1.618000 
1 1 1   35   22    3 o   69.180   0.5828   69.020   0.8232   69.350   0.8252 -0.3250000 1.166000 
1 1 1   35   22    4 o   23.880   1.2570   23.730   1.7870   24.030   1.7670 -0.2987000 2.513000 
1 1 1   35   22    5 o   82.560   0.5651   83.510   0.8147   81.600   0.7834 1.910000 1.130000 
1 1 1   35   22    6 o   63.680   0.5969   63.690   0.8474   63.680   0.8408 0.1008000E-01 1.194000 
1 1 1   35   22    7 o   39.360   0.7849   40.180   1.1470   38.530   1.0720 1.656000 1.570000 
1 1 1   35   22    8 o   32.990   0.9296   32.250   1.3590   33.740   1.2690 -1.495000 1.859000 
1 1 1   35   22    9 o   81.890   0.5604   82.240   0.8034   81.530   0.7817 0.7081000 1.121000 
1 1 1   35   22   10 o   17.590   1.6980   17.580   2.4190   17.600   2.3820 -0.2452000E-01 3.395000 
1 1 1   35   22   11 o   35.180   0.8572   35.320   1.1850   35.050   1.2390 0.2709000 1.714000 
1 1 1   35   22   12 o   41.540   0.7392   40.800   1.0640   42.270   1.0260 -1.472000 1.478000 
1 1 1   35   22   13 o   26.800   1.1680   26.700   1.6510   26.890   1.6540 -0.1830000 2.337000 
1 1 1   35   22   14 o   56.070   0.6349   56.370   0.9091   55.770   0.8866 0.6005000 1.270000 
1 1 1   35   22   15 o   6.4360   2.0450   7.4630   3.1710   5.4090   2.5820 2.053000 4.089000 
1 1 1   35   22   16 o   17.430   1.6620   18.020   2.3800   16.840   2.3190 1.181000 3.324000 
1 1 1   35   22   17 o   37.400   0.8023   37.570   1.1340   37.230   1.1350 0.3344000 1.605000 
1 1 1   35   22   18 o   22.730   1.2970   24.870   1.7330   20.590   1.9300 4.281000 2.594000 
1 1 1   35   22   19 o   28.890   0.9911   28.740   1.4080   29.040   1.3960 -0.2975000 1.982000 
1 1 1   35   22   20 o   63.750   0.6002   63.130   0.8460   64.360   0.8515 -1.233000 1.200000 
1 1 1   35   22   21 o   27.250   1.1060   28.590   1.4400   25.910   1.6790 2.679000 2.212000 
1 1 1   35   22   22 o   19.740   1.6980   22.630   2.2210   16.850   2.5700 5.777000 3.397000 
1 1 1   35   22   23 o   49.480   0.7052   49.130   1.0300   49.830   0.9632 -0.7010000 1.410000 
1 1 1   35   22   24 o   17.570   2.0200   14.130   3.5380   21.010   1.9480 -6.876000 4.039000 
1 1 1   35   22   25 o   17.060   1.8430   15.610   2.8570   18.520   2.3280 -2.911000 3.685000 
1 1 1   35   22   26 o   35.740   0.8827   35.210   1.3070   36.280   1.1870 -1.066000 1.765000 
1 1 1   35   22   27 o   25.710   1.1750   25.720   1.6730   25.710   1.6490 0.1419000E-01 2.349000 
1 1 1   35   22   28 o   37.960   0.8523   36.520   1.2670   39.390   1.1410 -2.868000 1.705000 
1 1 1   35   22   29 o   25.840   1.2040   25.520   1.7300   26.160   1.6740 -0.6476000 2.407000 
1 1 1   35   22   30 o   22.250   1.3150   22.030   1.8860   22.470   1.8330 -0.4391000 2.630000 
1 1 1   35   22   31 o   26.070   1.1200   26.580   1.5670   25.570   1.6020 1.011000 2.241000 
1 1 1   35   22   32 o   18.230   1.5730   18.190   2.2460   18.270   2.2010 -0.7970000E-01 3.145000 
1 1 1   35   22   33 o   6.9910   2.0420   5.1200   2.4820   8.8610   3.2440 -3.741000 4.084000 
1 1 1   35   22   34 o   8.8850   2.3630   8.6310   3.4480   9.1380   3.2330 -0.5078000 4.726000 
1 1 1   35   22   35 o   12.100   2.2640   14.980   3.0740   9.2190   3.3250 5.757000 4.528000 
1 1 1   35   22   36 o   25.180   1.2570   23.410   2.0430   26.950   1.4630 -3.538000 2.513000 
1 1 1   35   22   37 o   7.7300   2.1840   7.4580   3.0200   8.0020   3.1560 -0.5442000 4.368000 
1 1 1   35   22   38 o   10.650   2.2250   12.040   3.0410   9.2710   3.2480 2.765000 4.449000 
1 1 1   35   22   39 o   11.570   2.1770   11.300   3.1380   11.830   3.0180 -0.5264000 4.354000 
1 1 1   35   22   40 o   19.660   1.4190   19.300   2.1140   20.030   1.8930 -0.7300000 2.838000 
1 1 1   35   22   41 o   28.980   0.9226   30.750   1.2020   27.210   1.4000 3.533000 1.845000 
1 1 1   35   22   42 o   11.140   2.2840   10.930   3.1900   11.360   3.2700 -0.4314000 4.568000 
1 1 1   35   22   43 o   9.5350   2.3010   8.7490   3.2530   10.320   3.2560 -1.573000 4.602000 
1 1 1   35   22   44 o   30.600   0.9460   28.620   1.4250   32.590   1.2440 -3.971000 1.892000 
1 1 1   35   22   45 o   12.920   2.1100   10.610   3.2310   15.220   2.7140 -4.610000 4.220000 
1 1 1   35   22   46 o   12.180   2.6910   13.220   3.8490   11.150   3.7620 2.073000 5.382000 
1 1 1   35   23    0 o   37.580   1.1530   37.580   1.1530   37.580   1.1530 0.000000 0.000000 
1 1 1   35   23    1 o   36.440   0.8538   36.340   1.1730   36.540   1.2410 -0.2015000 1.708000 
1 1 1   35   23    2 o   67.350   0.5931   66.360   0.8406   68.350   0.8369 -1.993000 1.186000 
1 1 1   35   23    3 o   54.070   0.6484   53.830   0.9390   54.300   0.8944 -0.4750000 1.297000 
1 1 1   35   23    4 o   26.500   1.1450   27.180   1.6480   25.820   1.5890 1.362000 2.289000 
1 1 1   35   23    5 o   29.700   1.0080   29.230   1.4300   30.180   1.4210 -0.9485000 2.016000 
1 1 1   35   23    6 o   68.000   0.5803   67.760   0.8185   68.240   0.8227 -0.4770000 1.161000 
1 1 1   35   23    7 o   48.350   0.7057   47.700   0.9812   49.000   1.0150 -1.300000 1.411000 
1 1 1   35   23    8 o   40.080   0.7895   40.530   1.1170   39.630   1.1160 0.8994000 1.579000 
1 1 1   35   23    9 f   59.630   0.6285   59.050   0.8769   60.220   0.9007 -1.166000 1.257000 
1 1 1   35   23   10 o   15.720   2.0150   16.420   2.6000   15.020   3.0780 1.399000 4.029000 
1 1 1   35   23   11 o   40.160   0.7642   39.240   1.0840   41.070   1.0770 -1.832000 1.528000 
1 1 1   35   23   12 f   25.970   1.1570   26.200   1.6580   25.730   1.6130 0.4627000 2.314000 
1 1 1   35   23   13 o   46.290   0.7179   46.640   1.0260   45.950   1.0040 0.6917000 1.436000 
1 1 1   35   23   14 o   34.180   0.9287   34.180   1.3650   34.170   1.2600 0.9521000E-02 1.857000 
1 1 1   35   23   15 o   18.140   1.6260   17.630   2.3360   18.640   2.2630 -1.007000 3.252000 
1 1 1   35   23   16 o   14.450   2.0130   15.060   2.7620   13.850   2.9280 1.205000 4.026000 
1 1 1   35   23   17 o   23.440   1.2700   22.460   1.9530   24.420   1.6240 -1.959000 2.540000 
1 1 1   35   23   18 o   19.810   1.5110   21.150   1.9470   18.470   2.3110 2.678000 3.022000 
1 1 1   35   23   19 o   30.000   1.1040   32.890   1.5510   27.120   1.5710 5.775000 2.208000 
1 1 1   35   23   20 o   58.190   0.6280   59.420   0.8756   56.950   0.9004 2.476000 1.256000 
1 1 1   35   23   21 o   7.4500   2.2440   7.0690   3.0940   7.8310   3.2500 -0.7624000 4.487000 
1 1 1   35   23   22 o   20.830   1.4940   20.970   2.1010   20.690   2.1260 0.2731000 2.988000 
1 1 1   35   23   23 o   59.210   0.6246   57.250   0.9246   61.170   0.8400 -3.926000 1.249000 
1 1 1   35   23   24 o   26.660   1.1470   26.450   1.6020   26.860   1.6430 -0.4092000 2.295000 
1 1 1   35   23   25 o   33.920   0.9176   33.060   1.3650   34.780   1.2260 -1.725000 1.835000 
1 1 1   35   23   26 o   7.4890   2.2200   7.1340   3.0860   7.8430   3.1930 -0.7094000 4.440000 
1 1 1   35   23   27 o   33.630   1.0160   36.880   1.2220   30.380   1.6250 6.503000 2.033000 
1 1 1   35   23   28 f   25.100   1.2270   24.450   1.7830   25.750   1.6870 -1.302000 2.455000 
1 1 1   35   23   29 o   48.040   0.6917   48.350   1.0010   47.720   0.9552 0.6245000 1.383000 
1 1 1   35   23   30 o   14.540   2.0270   11.830   3.3490   17.260   2.2860 -5.422000 4.055000 
1 1 1   35   23   31 o   22.870   1.2370   25.020   1.5740   20.720   1.9100 4.295000 2.475000 
1 1 1   35   23   32 o   20.190   1.6840   16.430   2.7440   23.950   1.9530 -7.520000 3.368000 
1 1 1   35   23   33 o   6.0490   1.9850   5.9780   2.8280   6.1200   2.7860 -0.1415000 3.969000 
1 1 1   35   23   34 o   12.090   2.2080   9.8710   3.4870   14.300   2.7080 -4.433000 4.415000 
1 1 1   35   23   35 o   26.560   1.0410   27.620   1.3930   25.510   1.5490 2.113000 2.083000 
1 1 1   35   23   36 o   18.730   1.8190   15.340   3.2060   22.110   1.7190 -6.769000 3.637000 
1 1 1   35   23   37 o   12.240   2.1730   12.980   3.0040   11.490   3.1410 1.488000 4.346000 
1 1 1   35   23   38 o   19.490   1.4080   18.590   2.1000   20.380   1.8750 -1.789000 2.815000 
1 1 1   35   23   39 o   11.250   2.1390   13.290   2.8610   9.2080   3.1810 4.080000 4.278000 
1 1 1   35   23   40 o   15.980   1.9870   13.120   3.4630   18.840   1.9490 -5.719000 3.974000 
1 1 1   35   23   41 o   19.570   1.6740   22.220   2.1440   16.920   2.5720 5.304000 3.348000 
1 1 1   35   23   42 o   6.1080   1.9860   6.3250   2.8530   5.8910   2.7640 0.4338000 3.972000 
1 1 1   35   23   43 o   10.540   2.2460   10.660   3.3240   10.410   3.0220 0.2512000 4.492000 
1 1 1   35   23   44 o   9.4630   2.2620   9.4370   3.2980   9.4890   3.0980 -0.5182000E-01 4.525000 
1 1 1   35   23   45 o   17.600   1.4880   18.420   2.1360   16.790   2.0720 1.634000 2.976000 
1 1 1   35   24    0 o   30.140   1.4340   30.140   1.4340   30.140   1.4340 0.000000 0.000000 
1 1 1   35   24    1 o   47.640   0.7086   47.400   1.0020   47.880   1.0020 -0.4770000 1.417000 
1 1 1   35   24    2 o   38.410   0.8420   39.450   1.1850   37.360   1.1960 2.088000 1.684000 
1 1 1   35   24    3 o   28.510   1.0630   29.300   1.4240   27.720   1.5780 1.577000 2.125000 
1 1 1   35   24    4 o   47.100   0.7068   46.540   1.0440   47.660   0.9532 -1.125000 1.414000 
1 1 1   35   24    5 f   14.830   2.1020   13.440   3.1260   16.230   2.8120 -2.786000 4.204000 
1 1 1   35   24    6 o   75.560   0.5799   75.950   0.8345   75.170   0.8054 0.7812000 1.160000 
1 1 1   35   24    7 o   34.820   0.9140   33.660   1.2940   35.990   1.2910 -2.326000 1.828000 
1 1 1   35   24    8 o   54.130   0.6424   54.850   0.9103   53.410   0.9068 1.437000 1.285000 
1 1 1   35   24    9 o   57.060   0.6395   56.940   0.9027   57.180   0.9060 -0.2444000 1.279000 
1 1 1   35   24   10 o   16.610   1.8850   18.500   2.3440   14.720   2.9530 3.780000 3.771000 
1 1 1   35   24   11 o   12.990   2.3480   11.530   3.5480   14.450   3.0760 -2.922000 4.695000 
1 1 1   35   24   12 o   51.030   0.6751   50.570   0.9703   51.490   0.9390 -0.9250000 1.350000 
1 1 1   35   24   13 o   12.590   2.1910   10.870   3.3600   14.320   2.8140 -3.453000 4.382000 
1 1 1   35   24   14 o   6.5210   2.0780   6.5130   2.9470   6.5290   2.9310 -0.1667000E-01 4.156000 
1 1 1   35   24   15 f   7.7440   2.2420   6.2120   2.8670   9.2770   3.4470 -3.065000 4.483000 
1 1 1   35   24   16 o   18.270   1.7080   20.290   2.1700   16.250   2.6380 4.047000 3.415000 
1 1 1   35   24   17 o   23.450   1.3160   21.450   2.0620   25.450   1.6360 -4.000000 2.632000 
1 1 1   35   24   18 o   42.380   0.8062   40.860   1.2490   43.900   1.0200 -3.046000 1.612000 
1 1 1   35   24   19 o   50.460   0.6897   50.510   0.9925   50.410   0.9579 0.9690000E-01 1.379000 
1 1 1   35   24   20 o   38.010   0.8207   37.790   1.1620   38.230   1.1590 -0.4439000 1.641000 
1 1 1   35   24   21 o   50.710   0.7387   52.410   1.0930   49.000   0.9943 3.416000 1.477000 
1 1 1   35   24   22 o   10.260   2.3710   8.6990   3.4100   11.830   3.2960 -3.130000 4.743000 
1 1 1   35   24   23 o   12.550   2.1870   9.1750   3.4970   15.930   2.6260 -6.758000 4.373000 
1 1 1   35   24   24 o   23.740   1.2670   23.190   1.8900   24.290   1.6890 -1.099000 2.535000 
1 1 1   35   24   25 o   33.090   0.9332   32.140   1.3670   34.040   1.2710 -1.904000 1.866000 
1 1 1   35   24   26 o   19.360   2.0440   12.960   3.3540   25.750   2.3370 -12.79000 4.088000 
1 1 1   35   24   27 o   13.200   2.2100   14.470   2.9740   11.920   3.2690 2.544000 4.419000 
1 1 1   35   24   28 o   13.600   2.0760   10.420   3.3420   16.780   2.4650 -6.362000 4.152000 
1 1 1   35   24   29 o   20.780   1.5220   20.030   2.3830   21.520   1.8950 -1.496000 3.045000 
1 1 1   35   24   30 o   16.040   2.0070   12.850   3.3890   19.240   2.1490 -6.386000 4.013000 
1 1 1   35   24   31 o   12.420   2.2550   15.060   3.0400   9.7830   3.3320 5.275000 4.510000 
1 1 1   35   24   32 o   7.3320   2.1780   6.6260   2.9190   8.0390   3.2340 -1.413000 4.357000 
1 1 1   35   24   33 o   9.6610   2.2560   10.990   3.1710   8.3350   3.2090 2.651000 4.511000 
1 1 1   35   24   34 o   31.870   0.8821   32.120   1.2380   31.610   1.2570 0.5020000 1.764000 
1 1 1   35   24   35 o   21.780   1.3100   23.780   1.7030   19.780   1.9910 4.005000 2.620000 
1 1 1   35   24   36 o   23.370   1.1940   23.600   1.7030   23.140   1.6730 0.4604000 2.387000 
1 1 1   35   24   37 o   15.250   1.8400   13.280   2.9420   17.210   2.2100 -3.926000 3.680000 
1 1 1   35   24   38 o   24.410   1.1270   25.170   1.5060   23.650   1.6780 1.516000 2.255000 
1 1 1   35   24   39 f   12.390   2.0050   9.0380   3.2280   15.740   2.3780 -6.698000 4.010000 
1 1 1   35   24   40 o   26.830   1.2660   26.690   1.9140   26.970   1.6580 -0.2799000 2.532000 
1 1 1   35   24   41 o   8.5130   2.1150   6.5140   2.8860   10.510   3.0910 -3.997000 4.229000 
1 1 1   35   24   42 o   10.800   2.2350   9.9120   3.2680   11.690   3.0500 -1.775000 4.470000 
1 1 1   35   24   43 o   12.750   2.0460   12.650   3.0230   12.860   2.7580 -0.2159000 4.092000 
1 1 1   35   24   44 o   7.3840   2.1370   6.2980   2.8500   8.4710   3.1860 -2.173000 4.275000 
1 1 1   35   25    0 o   37.000   1.2320   37.000   1.2320   37.000   1.2320 0.000000 0.000000 
1 1 1   35   25    1 o   93.180   0.5894   92.740   0.8398   93.620   0.8274 -0.8803000 1.179000 
1 1 1   35   25    2 o   42.860   0.7790   43.270   1.1010   42.460   1.1030 0.8030000 1.558000 
1 1 1   35   25    3 o   24.830   1.2420   23.050   1.8390   26.610   1.6690 -3.563000 2.483000 
1 1 1   35   25    4 o   61.640   0.6079   61.700   0.8621   61.580   0.8571 0.1189000 1.216000 
1 1 1   35   25    5 o   32.920   0.9402   32.920   1.3230   32.910   1.3360 0.1255000E-01 1.880000 
1 1 1   35   25    6 o   58.580   0.6555   58.560   0.9329   58.610   0.9211 -0.5639000E-01 1.311000 
1 1 1   35   25    7 o   22.160   1.3880   23.260   1.8800   21.060   2.0420 2.205000 2.775000 
1 1 1   35   25    8 o   44.650   0.7766   45.150   1.0870   44.140   1.1090 1.008000 1.553000 
1 1 1   35   25    9 o   64.760   0.5973   65.770   0.8436   63.760   0.8459 2.017000 1.195000 
1 1 1   35   25   10 o   39.030   0.8238   39.420   1.1830   38.650   1.1470 0.7745000 1.648000 
1 1 1   35   25   11 o   49.330   0.7299   49.430   1.0590   49.240   1.0050 0.1887000 1.460000 
1 1 1   35   25   12 o   35.460   0.8815   34.850   1.2690   36.080   1.2240 -1.224000 1.763000 
1 1 1   35   25   13 o   23.310   1.2600   21.390   1.9350   25.230   1.6140 -3.839000 2.519000 
1 1 1   35   25   14 o   35.050   0.8792   34.480   1.2670   35.610   1.2190 -1.129000 1.758000 
1 1 1   35   25   15 o   36.280   0.8832   37.140   1.2960   35.420   1.2000 1.715000 1.766000 
1 1 1   35   25   16 o   13.330   2.3170   10.670   3.7280   15.980   2.7510 -5.313000 4.633000 
1 1 1   35   25   17 o   64.870   0.6003   64.430   0.8703   65.310   0.8271 -0.8806000 1.201000 
1 1 1   35   25   18 o   10.250   2.3630   11.960   3.4190   8.5450   3.2630 3.417000 4.726000 
1 1 1   35   25   19 o   46.540   0.7356   46.980   1.0500   46.110   1.0310 0.8724000 1.471000 
1 1 1   35   25   20 o   25.020   1.3280   25.120   1.9120   24.930   1.8430 0.1817000 2.655000 
1 1 1   35   25   21 o   40.070   0.8166   40.220   1.1750   39.920   1.1350 0.3050000 1.633000 
1 1 1   35   25   22 o   12.610   2.1940   9.8910   3.4060   15.320   2.7670 -5.431000 4.389000 
1 1 1   35   25   23 o   17.370   1.8720   14.640   3.0330   20.100   2.1950 -5.461000 3.744000 
1 1 1   35   25   24 o   34.760   0.9972   34.180   1.5820   35.350   1.2150 -1.172000 1.994000 
1 1 1   35   25   25 o   16.280   2.0210   15.970   3.1670   16.590   2.5130 -0.6170000 4.043000 
1 1 1   35   25   26 o   23.980   1.3510   22.700   2.1530   25.250   1.6320 -2.554000 2.702000 
1 1 1   35   25   27 o   30.240   1.0770   29.960   1.6850   30.510   1.3420 -0.5547000 2.154000 
1 1 1   35   25   28 o   22.540   1.3920   20.990   2.2480   24.090   1.6430 -3.102000 2.784000 
1 1 1   35   25   29 o   7.0290   2.1300   6.6580   2.8910   7.4010   3.1300 -0.7432000 4.260000 
1 1 1   35   25   30 o   27.050   1.1010   28.050   1.3680   26.050   1.7260 2.001000 2.203000 
1 1 1   35   25   31 o   13.820   2.0200   9.1710   3.3480   18.470   2.2620 -9.295000 4.041000 
1 1 1   35   25   32 o   11.900   2.2330   11.590   3.2100   12.200   3.1060 -0.6051000 4.467000 
1 1 1   35   25   33 o   9.2580   2.2720   10.880   3.3080   7.6330   3.1140 3.249000 4.543000 
1 1 1   35   25   34 o   30.130   1.1490   31.690   1.2650   28.570   1.9180 3.120000 2.297000 
1 1 1   35   25   35 o   17.320   1.6010   19.340   1.9870   15.300   2.5120 4.040000 3.202000 
1 1 1   35   25   36 o   24.980   1.0600   25.550   1.5360   24.410   1.4610 1.141000 2.119000 
1 1 1   35   25   37 o   16.450   1.7540   16.710   2.5280   16.190   2.4300 0.5204000 3.507000 
1 1 1   35   25   38 f   9.7600   2.2260   12.950   3.4330   6.5690   2.8340 6.381000 4.452000 
1 1 1   35   25   39 f   17.590   1.7010   19.070   2.4790   16.100   2.3300 2.965000 3.402000 
1 1 1   35   25   40 o   38.630   0.8587   39.110   1.3070   38.150   1.1140 0.9662000 1.717000 
1 1 1   35   25   41 o   22.630   1.2090   22.210   1.7080   23.050   1.7130 -0.8350000 2.419000 
1 1 1   35   25   42 o   8.8100   2.2610   8.9430   3.1770   8.6780   3.2190 0.2653000 4.523000 
1 1 1   35   25   43 o   7.8290   2.1770   7.5960   3.0450   8.0620   3.1100 -0.4661000 4.353000 
1 1 1   35   25   44 o   12.160   2.4550   16.200   3.6210   8.1200   3.3160 8.084000 4.910000 
1 1 1   35   26    0 o   33.510   1.2970   33.510   1.2970   33.510   1.2970 0.000000 0.000000 
1 1 1   35   26    1 o   63.160   0.6267   64.590   0.8876   61.740   0.8851 2.845000 1.253000 
1 1 1   35   26    2 o   38.040   0.8805   37.820   1.2900   38.270   1.1990 -0.4441000 1.761000 
1 1 1   35   26    3 o   22.110   1.3950   21.690   1.9610   22.530   1.9840 -0.8365000 2.790000 
1 1 1   35   26    4 f   37.860   0.8734   38.060   1.2440   37.670   1.2270 0.3951000 1.747000 
1 1 1   35   26    5 o   16.240   1.9200   14.250   3.0160   18.240   2.3770 -3.991000 3.840000 
1 1 1   35   26    6 o   33.260   0.9969   33.710   1.3790   32.800   1.4400 0.9122000 1.994000 
1 1 1   35   26    7 o   17.170   1.8050   16.050   2.6900   18.290   2.4080 -2.232000 3.610000 
1 1 1   35   26    8 o   83.370   0.5937   84.390   0.8363   82.350   0.8429 2.042000 1.187000 
1 1 1   35   26    9 o   34.920   0.9205   35.460   1.3000   34.380   1.3040 1.076000 1.841000 
1 1 1   35   26   10 o   23.140   1.3310   23.590   1.9030   22.690   1.8610 0.9058000 2.662000 
1 1 1   35   26   11 o   12.090   2.4190   14.300   3.2570   9.8850   3.5770 4.416000 4.838000 
1 1 1   35   26   12 o   74.970   0.5831   75.110   0.8231   74.830   0.8262 0.2825000 1.166000 
1 1 1   35   26   13 o   20.640   1.4570   20.840   2.0050   20.440   2.1160 0.3941000 2.915000 
1 1 1   35   26   14 o   33.450   0.9409   33.650   1.3440   33.250   1.3170 0.4005000 1.882000 
1 1 1   35   26   15 o   77.390   0.5862   77.350   0.8366   77.430   0.8213 -0.8099000E-01 1.172000 
1 1 1   35   26   16 o   10.580   2.4430   9.8070   3.4760   11.350   3.4330 -1.543000 4.885000 
1 1 1   35   26   17 o   19.230   1.6870   19.460   2.3180   18.990   2.4530 0.4766000 3.375000 
1 1 1   35   26   18 o   29.570   1.2330   30.660   1.6760   28.480   1.8080 2.183000 2.466000 
1 1 1   35   26   19 o   45.080   0.7381   45.590   1.0410   44.570   1.0470 1.017000 1.476000 
1 1 1   35   26   20 o   36.750   0.8510   37.010   1.2060   36.490   1.2010 0.5184000 1.702000 
1 1 1   35   26   21 o   52.310   0.6672   51.400   0.9742   53.220   0.9118 -1.823000 1.334000 
1 1 1   35   26   22 o   14.690   2.0210   18.600   2.3130   10.770   3.3160 7.823000 4.042000 
1 1 1   35   26   23 o   19.870   1.6680   18.720   2.6750   21.020   1.9930 -2.299000 3.336000 
1 1 1   35   26   24 f   30.960   1.3020   28.940   2.2590   32.980   1.2940 -4.042000 2.604000 
1 1 1   35   26   25 o   8.6270   2.3670   10.010   3.5820   7.2460   3.0970 2.761000 4.735000 
1 1 1   35   26   26 o   9.0680   2.3100   9.7280   3.2650   8.4080   3.2670 1.321000 4.619000 
1 1 1   35   26   27 f   25.100   1.1430   26.370   1.4760   23.840   1.7470 2.529000 2.287000 
1 1 1   35   26   28 o   41.090   0.7359   40.270   1.0610   41.910   1.0200 -1.644000 1.472000 
1 1 1   35   26   29 o   5.7940   1.8880   6.7390   2.9340   4.8490   2.3760 1.890000 3.776000 
1 1 1   35   26   30 o   26.160   1.0720   27.280   1.3900   25.040   1.6330 2.243000 2.144000 
1 1 1   35   26   31 o   15.130   1.9750   15.410   2.6460   14.840   2.9340 0.5672000 3.950000 
1 1 1   35   26   32 o   13.180   2.0250   16.970   2.4030   9.3930   3.2600 7.579000 4.050000 
1 1 1   35   26   33 o   25.950   1.0810   28.520   1.3610   23.370   1.6790 5.151000 2.162000 
1 1 1   35   26   34 o   12.570   2.0160   14.440   2.6950   10.710   3.0000 3.732000 4.033000 
1 1 1   35   26   35 o   22.650   1.1120   23.950   1.5770   21.350   1.5690 2.594000 2.225000 
1 1 1   35   26   36 o   18.980   1.3240   19.370   1.8940   18.590   1.8510 0.7771000 2.649000 
1 1 1   35   26   37 o   6.4780   3.0230   6.4780   3.0230  ?   ?       ?      ? 
1 1 1   35   26   38 o   7.3550   2.1670   10.180   3.7050   4.5340   2.2500 5.642000 4.335000 
1 1 1   35   26   39 o   14.210   2.2560   18.310   2.8890   10.110   3.4650 8.194000 4.511000 
1 1 1   35   26   40 o   43.720   0.7118   43.130   0.9872   44.320   1.0260 -1.190000 1.424000 
1 1 1   35   26   41 o   20.790   1.3120   21.300   1.7690   20.280   1.9380 1.024000 2.624000 
1 1 1   35   26   42 o   8.1080   2.1240   10.180   3.2180   6.0390   2.7730 4.138000 4.248000 
1 1 1   35   26   43 o   11.260   2.1620   9.2220   3.2190   13.300   2.8860 -4.076000 4.323000 
1 1 1   35   27    0 o   20.530   2.1210   20.530   2.1210   20.530   2.1210 0.000000 0.000000 
1 1 1   35   27    1 o   19.280   1.6470   18.560   2.3480   20.000   2.3100 -1.442000 3.293000 
1 1 1   35   27    2 o   40.890   0.8503   41.460   1.2050   40.320   1.2000 1.137000 1.701000 
1 1 1   35   27    3 o   44.180   0.7862   44.530   1.1040   43.840   1.1200 0.6904000 1.572000 
1 1 1   35   27    4 o   27.120   1.1920   26.380   1.7450   27.870   1.6230 -1.497000 2.383000 
1 1 1   35   27    5 o   9.8460   2.4320   11.210   3.4850   8.4850   3.3950 2.722000 4.865000 
1 1 1   35   27    6 o   36.530   0.9159   36.400   1.3430   36.660   1.2450 -0.2642000 1.832000 
1 1 1   35   27    7 o   56.060   0.6536   55.340   0.9348   56.780   0.9138 -1.435000 1.307000 
1 1 1   35   27    8 o   54.990   0.6705   55.680   0.9529   54.300   0.9436 1.382000 1.341000 
1 1 1   35   27    9 o   56.340   0.6629   55.500   0.9502   57.180   0.9247 -1.680000 1.326000 
1 1 1   35   27   10 o   44.190   0.7620   43.970   1.0820   44.410   1.0730 -0.4423000 1.524000 
1 1 1   35   27   11 o   19.480   1.7960   18.810   2.7230   20.150   2.3430 -1.341000 3.592000 
1 1 1   35   27   12 o   53.860   0.6690   53.510   0.9718   54.210   0.9197 -0.6998000 1.338000 
1 1 1   35   27   13 o   20.290   1.4900   19.130   2.2580   21.460   1.9450 -2.333000 2.980000 
1 1 1   35   27   14 o   37.420   0.8557   36.910   1.2470   37.920   1.1720 -1.012000 1.711000 
1 1 1   35   27   15 o   43.270   0.7890   43.890   1.1210   42.660   1.1100 1.231000 1.578000 
1 1 1   35   27   16 o   21.900   1.5160   21.150   2.1530   22.650   2.1340 -1.500000 3.032000 
1 1 1   35   27   17 o   35.150   0.8876   35.030   1.3140   35.270   1.1940 -0.2394000 1.775000 
1 1 1   35   27   18 o   32.800   0.9279   33.180   1.3040   32.420   1.3210 0.7656000 1.856000 
1 1 1   35   27   19 o   28.160   1.1920   27.540   1.7990   28.790   1.5630 -1.251000 2.383000 
1 1 1   35   27   20 o   8.8740   2.4500   8.9650   3.5680   8.7820   3.3580 0.1835000 4.900000 
1 1 1   35   27   21 o   45.760   0.7970   44.710   1.2120   46.800   1.0360 -2.091000 1.594000 
1 1 1   35   27   22 o   30.040   1.3070   28.850   2.0980   31.230   1.5610 -2.384000 2.614000 
1 1 1   35   27   23 o   6.1490   1.9880   5.2330   2.5620   7.0650   3.0400 -1.832000 3.976000 
1 1 1   35   27   24 o   36.200   0.8265   36.440   1.1610   35.960   1.1760 0.4831000 1.653000 
1 1 1   35   27   25 o   5.8930   1.9280   5.1840   2.4940   6.6030   2.9420 -1.419000 3.857000 
1 1 1   35   27   26 o   7.3430   2.0420   9.5860   3.2490   5.1000   2.4740 4.486000 4.084000 
1 1 1   35   27   27 o   12.290   2.1860   14.140   2.8030   10.440   3.3540 3.702000 4.371000 
1 1 1   35   27   28 o   7.7150   2.1590   9.5600   3.3470   5.8700   2.7280 3.690000 4.318000 
1 1 1   35   27   29 o   18.340   1.6290   21.290   1.8810   15.400   2.6600 5.898000 3.258000 
1 1 1   35   27   30 o   19.100   1.5860   18.330   2.2000   19.870   2.2840 -1.539000 3.172000 
1 1 1   35   27   31 o   8.8010   2.2220   9.3760   3.2460   8.2260   3.0350 1.150000 4.444000 
1 1 1   35   27   32 o   11.160   1.8660   16.100   2.5370   6.2340   2.7390 9.861000 3.733000 
1 1 1   35   27   33 o   14.820   1.7630   14.530   2.6690   15.120   2.3050 -0.5937000 3.526000 
1 1 1   35   27   34 o   6.2350   1.9820   6.2790   2.8130   6.1910   2.7940 0.8877000E-01 3.964000 
1 1 1   35   27   35 o   13.770   1.8790   12.480   2.8540   15.060   2.4460 -2.571000 3.759000 
1 1 1   35   27   36 o   11.710   2.0390   16.500   2.7910   6.9220   2.9740 9.578000 4.079000 
1 1 1   35   27   37 o   16.970   2.0020   12.540   3.3590   21.410   2.1780 -8.869000 4.003000 
1 1 1   35   27   38 o   10.660   2.1090   13.960   2.9030   7.3550   3.0600 6.607000 4.218000 
1 1 1   35   27   39 o   29.010   1.0100   29.440   1.4080   28.590   1.4490 0.8462000 2.020000 
1 1 1   35   27   40 o   21.590   1.2720   22.750   1.6660   20.420   1.9220 2.333000 2.543000 
1 1 1   35   27   41 o   7.3210   2.1410   7.0830   3.0160   7.5590   3.0390 -0.4763000 4.282000 
1 1 1   35   27   42 o   8.2330   2.1780   6.6850   2.9150   9.7820   3.2370 -3.097000 4.356000 
1 1 1   35   28    0 o   9.3770   3.4660   9.3770   3.4660   9.3770   3.4660 0.000000 0.000000 
1 1 1   35   28    1 o   43.060   0.7943   43.450   1.1310   42.670   1.1150 0.7753000 1.589000 
1 1 1   35   28    2 o   46.040   0.7547   45.700   1.0550   46.380   1.0790 -0.6711000 1.509000 
1 1 1   35   28    3 o   21.410   1.5120   19.760   2.2550   23.060   2.0140 -3.299000 3.024000 
1 1 1   35   28    4 o   19.920   1.6810   19.400   2.5190   20.440   2.2260 -1.036000 3.361000 
1 1 1   35   28    5 o   17.530   1.8830   19.190   2.3680   15.870   2.9290 3.318000 3.767000 
1 1 1   35   28    6 o   19.370   1.7190   18.500   2.6240   20.250   2.2220 -1.748000 3.438000 
1 1 1   35   28    7 o   50.880   0.6954   51.050   0.9833   50.710   0.9835 0.3437000 1.391000 
1 1 1   35   28    8 f   57.260   0.6404   57.770   0.9038   56.750   0.9075 1.019000 1.281000 
1 1 1   35   28    9 f   62.970   0.6239   62.520   0.8743   63.420   0.8902 -0.8986000 1.248000 
1 1 1   35   28   10 o   46.890   0.7230   46.520   1.0290   47.260   1.0160 -0.7340000 1.446000 
1 1 1   35   28   11 o   75.270   0.6018   75.750   0.8536   74.790   0.8486 0.9615000 1.204000 
1 1 1   35   28   12 o   49.950   0.7117   50.290   1.0080   49.610   1.0050 0.6735000 1.423000 
1 1 1   35   28   13 o   35.090   0.9266   35.120   1.3440   35.060   1.2760 0.5927000E-01 1.853000 
1 1 1   35   28   14 o   39.320   0.8964   39.270   1.1720   39.370   1.3570 -0.9227000E-01 1.793000 
1 1 1   35   28   15 o   63.950   0.7008   64.350   0.9980   63.550   0.9842 0.7915000 1.402000 
1 1 1   35   28   16 o   21.550   1.5990   19.660   2.6680   23.450   1.7620 -3.791000 3.198000 
1 1 1   35   28   17 o   27.500   1.0580   26.730   1.5210   28.280   1.4710 -1.544000 2.115000 
1 1 1   35   28   18 f   27.820   1.0910   27.580   1.5410   28.060   1.5440 -0.4806000 2.181000 
1 1 1   35   28   19 o   35.330   0.8652   35.450   1.2110   35.210   1.2360 0.2442000 1.730000 
1 1 1   35   28   20 o   41.440   0.7904   40.830   1.1260   42.050   1.1090 -1.217000 1.581000 
1 1 1   35   28   21 o   32.670   0.9699   34.230   1.2800   31.100   1.4580 3.131000 1.940000 
1 1 1   35   28   22 o   18.810   1.6600   16.160   2.6170   21.450   2.0430 -5.291000 3.320000 
1 1 1   35   28   23 o   26.740   1.0490   26.550   1.4940   26.940   1.4730 -0.3867000 2.098000 
1 1 1   35   28   24 o   41.110   0.7605   40.260   1.1120   41.950   1.0370 -1.690000 1.521000 
1 1 1   35   28   25 o   10.940   2.3060   10.420   3.2920   11.460   3.2300 -1.040000 4.612000 
1 1 1   35   28   26 o   16.480   1.5510   17.350   2.2020   15.610   2.1840 1.738000 3.101000 
1 1 1   35   28   27 o   13.370   1.9540   14.980   2.5540   11.770   2.9580 3.208000 3.908000 
1 1 1   35   28   28 o   21.600   1.3410   19.510   2.0820   23.690   1.6910 -4.179000 2.682000 
1 1 1   35   28   29 o   19.030   1.5480   19.740   2.2240   18.330   2.1530 1.412000 3.096000 
1 1 1   35   28   30 o   26.210   1.0870   25.460   1.5800   26.960   1.4940 -1.500000 2.174000 
1 1 1   35   28   31 o   9.9930   2.3390   8.5460   3.4060   11.440   3.2070 -2.895000 4.678000 
1 1 1   35   28   32 o   11.270   2.2310   11.690   3.0610   10.840   3.2470 0.8523000 4.462000 
1 1 1   35   28   33 o   20.520   1.2670   19.850   1.8310   21.180   1.7530 -1.337000 2.535000 
1 1 1   35   28   34 o   12.170   2.0800   11.460   3.0180   12.870   2.8620 -1.418000 4.160000 
1 1 1   35   28   35 o   11.270   2.2900   11.310   3.4150   11.220   3.0540 0.8250000E-01 4.581000 
1 1 1   35   28   36 o   16.590   2.0250   15.240   3.0350   17.940   2.6820 -2.698000 4.050000 
1 1 1   35   28   37 o   10.940   2.3920   11.780   3.4630   10.110   3.3000 1.675000 4.784000 
1 1 1   35   28   38 o   25.470   1.0830   24.180   1.5620   26.760   1.5020 -2.584000 2.167000 
1 1 1   35   28   39 o   14.360   1.8600   14.790   2.5610   13.930   2.6980 0.8590000 3.720000 
1 1 1   35   28   40 o   8.4370   2.2370   9.4990   3.2560   7.3740   3.0680 2.126000 4.474000 
1 1 1   35   28   41 o   6.8520   2.1070   7.1190   3.0460   6.5850   2.9100 0.5337000 4.213000 
1 1 1   35   29    0 o   70.130   1.0090   70.130   1.0090   70.130   1.0090 0.000000 0.000000 
1 1 1   35   29    1 o   38.970   0.8614   39.430   1.2600   38.510   1.1750 0.9257000 1.723000 
1 1 1   35   29    2 o   35.740   0.9063   35.350   1.2900   36.140   1.2730 -0.7928000 1.813000 
1 1 1   35   29    3 o   23.980   1.3450   23.180   1.9630   24.790   1.8400 -1.610000 2.690000 
1 1 1   35   29    4 f   8.7210   2.3100   11.160   3.5480   6.2870   2.9590 4.868000 4.620000 
1 1 1   35   29    5 o   45.910   0.7707   46.240   1.0790   45.570   1.1010 0.6685000 1.541000 
1 1 1   35   29    6 o   9.4460   2.4230   10.930   3.5000   7.9610   3.3530 2.970000 4.847000 
1 1 1   35   29    7 o   18.350   1.7850   21.020   2.1190   15.680   2.8730 5.337000 3.570000 
1 1 1   35   29    8 o   24.050   1.2980   24.250   1.7740   23.850   1.8960 0.4023000 2.596000 
1 1 1   35   29    9 f   78.850   0.5861   80.180   0.8278   77.520   0.8299 2.666000 1.172000 
1 1 1   35   29   10 o   36.700   1.0020   37.230   1.4920   36.170   1.3380 1.063000 2.004000 
1 1 1   35   29   11 o   20.720   1.8180   16.480   3.1570   24.960   1.8050 -8.485000 3.637000 
1 1 1   35   29   12 o   8.0420   2.2930   8.0500   3.1350   8.0330   3.3470 0.1718000E-01 4.586000 
1 1 1   35   29   13 o   16.200   1.8770   15.720   2.6320   16.690   2.6770 -0.9668000 3.754000 
1 1 1   35   29   14 o   40.630   0.7943   39.490   1.1700   41.770   1.0750 -2.279000 1.589000 
1 1 1   35   29   15 o   71.260   0.5781   70.270   0.8162   72.240   0.8189 -1.965000 1.156000 
1 1 1   35   29   16 o   12.930   2.2210   14.300   2.7450   11.550   3.4910 2.748000 4.441000 
1 1 1   35   29   17 o   38.740   0.8093   39.190   1.1260   38.300   1.1620 0.8877000 1.619000 
1 1 1   35   29   18 o   38.570   0.7952   38.520   1.1430   38.610   1.1060 -0.9433000E-01 1.590000 
1 1 1   35   29   19 o   10.280   2.3490   8.3870   3.2530   12.170   3.3890 -3.787000 4.698000 
1 1 1   35   29   20 o   31.230   0.9096   30.720   1.3720   31.740   1.1940 -1.021000 1.819000 
1 1 1   35   29   21 o   58.710   0.5778   58.630   0.8731   58.800   0.7570 -0.1758000 1.156000 
1 1 1   35   29   22 o   16.240   1.6480   15.480   2.5360   17.000   2.1070 -1.515000 3.297000 
1 1 1   35   29   23 o   15.590   1.7390   16.260   2.5270   14.930   2.3900 1.333000 3.478000 
1 1 1   35   29   24 o   22.910   1.1830   22.530   1.7670   23.290   1.5740 -0.7579000 2.366000 
1 1 1   35   29   25 f   13.990   1.9950   12.590   3.1030   15.400   2.5070 -2.807000 3.990000 
1 1 1   35   29   26 o   20.650   1.3400   20.660   1.9600   20.650   1.8280 0.1472000E-01 2.680000 
1 1 1   35   29   27 o   39.630   0.7298   39.100   1.0210   40.170   1.0430 -1.077000 1.460000 
1 1 1   35   29   28 o   7.0620   2.1040   6.6910   2.8930   7.4330   3.0550 -0.7411000 4.208000 
1 1 1   35   29   29 o   4.8960   1.6800   4.5700   2.2620   5.2210   2.4840 -0.6511000 3.359000 
1 1 1   35   29   30 o   16.340   2.0300   18.440   2.1050   14.240   3.4720 4.201000 4.060000 
1 1 1   35   29   31 o   6.5950   2.0030   5.2910   2.5170   7.8990   3.1170 -2.608000 4.007000 
1 1 1   35   29   32 f   9.0730   2.1990   7.6640   3.0710   10.480   3.1490 -2.817000 4.398000 
1 1 1   35   29   33 o   10.020   2.1390   12.660   2.9580   7.3870   3.0890 5.272000 4.277000 
1 1 1   35   29   34 o   10.570   2.4200   12.320   3.5870   8.8250   3.2510 3.496000 4.841000 
1 1 1   35   29   35 o   16.700   2.1110   18.220   2.7790   15.190   3.1790 3.029000 4.222000 
1 1 1   35   29   36 o   14.840   1.9240   13.750   2.8220   15.930   2.6160 -2.187000 3.847000 
1 1 1   35   29   37 o   15.340   1.8690   13.790   2.9280   16.880   2.3230 -3.098000 3.737000 
1 1 1   35   29   38 o   8.4390   2.1390   6.1990   2.8100   10.680   3.2250 -4.479000 4.277000 
1 1 1   35   29   39 o   16.390   1.6830   16.840   2.2310   15.930   2.5200 0.9098000 3.365000 
1 1 1   35   29   40 o   14.470   1.9500   13.540   2.8340   15.390   2.6800 -1.845000 3.900000 
1 1 1   35   30    0 o   12.030   3.3980   12.030   3.3980   12.030   3.3980 0.000000 0.000000 
1 1 1   35   30    1 o   38.750   0.8496   37.940   1.2420   39.550   1.1600 -1.605000 1.699000 
1 1 1   35   30    2 o   39.520   0.8643   40.120   1.1470   38.920   1.2930 1.207000 1.729000 
1 1 1   35   30    3 o   16.520   2.0220   15.640   2.6610   17.390   3.0450 -1.757000 4.044000 
1 1 1   35   30    4 o   24.280   1.3960   24.640   1.8100   23.920   2.1260 0.7232000 2.793000 
1 1 1   35   30    5 o   24.190   1.3880   23.150   1.8430   25.230   2.0770 -2.077000 2.777000 
1 1 1   35   30    6 o   26.720   1.2550   26.420   1.7230   27.020   1.8240 -0.5973000 2.509000 
1 1 1   35   30    7 o   51.400   0.7414   51.770   0.9877   51.030   1.1060 0.7385000 1.483000 
1 1 1   35   30    8 o   24.890   1.2960   25.040   1.8210   24.740   1.8440 0.3017000 2.592000 
1 1 1   35   30    9 o  105.800   0.6092  106.200   0.8615  105.400   0.8618 0.8224000 1.218000 
1 1 1   35   30   10 o   67.130   0.5654   66.280   0.8321   67.990   0.7658 -1.717000 1.131000 
1 1 1   35   30   11 o   21.630   1.3310   22.410   1.9830   20.850   1.7750 1.563000 2.662000 
1 1 1   35   30   12 o   13.650   1.9570   14.710   2.7370   12.590   2.7990 2.121000 3.915000 
1 1 1   35   30   13 o   20.190   1.3870   19.650   2.0700   20.740   1.8480 -1.092000 2.775000 
1 1 1   35   30   14 o   42.210   0.7215   42.900   1.0600   41.520   0.9788 1.378000 1.443000 
1 1 1   35   30   15 o   39.230   0.8102   39.100   1.2710   39.360   1.0050 -0.2538000 1.620000 
1 1 1   35   30   16 o   40.390   0.8349   40.340   1.2650   40.440   1.0910 -0.1024000 1.670000 
1 1 1   35   30   17 o   20.660   1.5480   19.710   2.4760   21.600   1.8580 -1.894000 3.096000 
1 1 1   35   30   18 o   55.990   0.6327   56.390   0.8807   55.580   0.9087 0.8143000 1.265000 
1 1 1   35   30   19 o   45.000   0.7060   45.800   1.0010   44.210   0.9958 1.590000 1.412000 
1 1 1   35   30   20 o   47.970   0.6488   47.870   0.9019   48.060   0.9330 -0.1882000 1.298000 
1 1 1   35   30   21 o   32.200   0.9044   33.260   1.2540   31.140   1.3030 2.113000 1.809000 
1 1 1   35   30   22 o   16.570   1.7690   13.240   2.9480   19.900   1.9560 -6.657000 3.538000 
1 1 1   35   30   23 o   25.620   1.1210   25.740   1.5290   25.510   1.6390 0.2285000 2.242000 
1 1 1   35   30   24 o   15.580   2.0040   15.520   2.9180   15.640   2.7480 -0.1236000 4.009000 
1 1 1   35   30   25 o   7.4010   2.2160   6.8960   2.9780   7.9060   3.2820 -1.009000 4.432000 
1 1 1   35   30   26 o   17.140   1.7620   15.380   2.8210   18.890   2.1120 -3.514000 3.524000 
1 1 1   35   30   27 o   33.930   0.8184   33.460   1.2130   34.410   1.0990 -0.9484000 1.637000 
1 1 1   35   30   28 o   7.1090   2.1010   8.2220   3.1870   5.9960   2.7370 2.226000 4.201000 
1 1 1   35   30   29 o   10.490   2.4530   12.570   3.6860   8.4040   3.2380 4.165000 4.907000 
1 1 1   35   30   30 o   11.540   2.1780   10.560   3.1580   12.510   3.0000 -1.950000 4.356000 
1 1 1   35   30   31 o   15.620   1.6740   16.710   2.1460   14.530   2.5690 2.176000 3.347000 
1 1 1   35   30   32 o   8.9350   2.1920   10.780   3.1900   7.0900   3.0070 3.691000 4.384000 
1 1 1   35   30   33 o   14.400   2.1410   15.600   3.0510   13.210   3.0040 2.392000 4.282000 
1 1 1   35   30   34 o   27.920   1.0930   27.980   1.5600   27.860   1.5300 0.1261000 2.185000 
1 1 1   35   30   35 o   13.320   2.2850   14.810   3.2310   11.840   3.2310 2.972000 4.569000 
1 1 1   35   30   36 o   23.290   1.2030   24.030   1.6620   22.550   1.7390 1.482000 2.406000 
1 1 1   35   30   37 o   7.9030   2.2460   8.3400   3.2500   7.4660   3.1000 0.8744000 4.491000 
1 1 1   35   30   38 o   8.6270   2.2860   9.4600   3.2950   7.7940   3.1690 1.665000 4.572000 
1 1 1   35   30   39 o   22.880   1.1820   23.580   1.6050   22.180   1.7360 1.404000 2.364000 
1 1 1   35   31    0 o   31.200   1.5580   31.200   1.5580   31.200   1.5580 0.000000 0.000000 
1 1 1   35   31    1 o   7.6740   2.2810   8.6220   3.4190   6.7260   3.0210 1.897000 4.563000 
1 1 1   35   31    2 o   14.270   2.0590   10.210   3.4090   18.330   2.3110 -8.118000 4.118000 
1 1 1   35   31    3 o   10.840   2.3870   12.380   3.3340   9.2940   3.4180 3.084000 4.775000 
1 1 1   35   31    4 o   6.7060   2.1010   7.6240   3.1850   5.7880   2.7410 1.837000 4.202000 
1 1 1   35   31    5 o   27.090   1.1810   27.340   1.6900   26.840   1.6500 0.4979000 2.362000 
1 1 1   35   31    6 o   38.400   0.8293   37.950   1.1640   38.850   1.1820 -0.8951000 1.659000 
1 1 1   35   31    7 o   57.570   0.6380   58.080   0.9076   57.050   0.8970 1.027000 1.276000 
1 1 1   35   31    8 o   11.900   2.3350   11.790   3.2740   12.000   3.3310 -0.2029000 4.671000 
1 1 1   35   31    9 o   40.650   0.8253   40.620   1.1360   40.680   1.1970 -0.5817000E-01 1.651000 
1 1 1   35   31   10 o   44.470   0.7512   43.470   1.0810   45.470   1.0440 -2.002000 1.502000 
1 1 1   35   31   11 o   21.880   1.3810   20.810   2.1070   22.960   1.7850 -2.154000 2.762000 
1 1 1   35   31   12 o   16.040   1.9850   12.370   3.2790   19.710   2.2390 -7.339000 3.970000 
1 1 1   35   31   13 o   32.050   0.9478   32.610   1.3450   31.490   1.3360 1.119000 1.896000 
1 1 1   35   31   14 o   32.890   0.9859   36.330   1.3370   29.440   1.4490 6.891000 1.972000 
1 1 1   35   31   15 o   30.190   1.0330   27.780   1.4880   32.590   1.4320 -4.806000 2.065000 
1 1 1   35   31   16 o   10.730   2.3550   10.390   3.3130   11.070   3.3480 -0.6839000 4.710000 
1 1 1   35   31   17 o   44.580   0.7139   44.630   1.0380   44.530   0.9807 0.1019000 1.428000 
1 1 1   35   31   18 o   41.240   0.7380   40.830   1.0380   41.640   1.0490 -0.8064000 1.476000 
1 1 1   35   31   19 o   45.870   0.7059   45.740   0.9803   45.990   1.0160 -0.2497000 1.412000 
1 1 1   35   31   20 o   54.900   0.6123   55.350   0.8521   54.450   0.8796 0.9051000 1.225000 
1 1 1   35   31   21 o   13.130   2.0020   10.440   3.2240   15.810   2.3760 -5.366000 4.005000 
1 1 1   35   31   22 o   20.000   1.5310   19.020   2.0990   20.990   2.2310 -1.970000 3.063000 
1 1 1   35   31   23 o   25.590   1.5690   20.820   2.4290   30.350   1.9870 -9.531000 3.138000 
1 1 1   35   31   24 o   7.7360   2.1760   8.6300   3.1750   6.8430   2.9750 1.788000 4.351000 
1 1 1   35   31   25 o   33.090   0.8237   33.120   1.1640   33.060   1.1660 0.6001000E-01 1.647000 
1 1 1   35   31   26 o   4.5860   1.5940   4.7900   2.3350   4.3820   2.1690 0.4073000 3.187000 
1 1 1   35   31   27 o   28.590   0.9788   27.890   1.4010   29.290   1.3680 -1.399000 1.958000 
1 1 1   35   31   28 o   5.7590   1.8920   6.1380   2.7620   5.3800   2.5870 0.7580000 3.784000 
1 1 1   35   31   29 o   11.110   2.2610   11.370   3.1910   10.860   3.2050 0.5060000 4.523000 
1 1 1   35   31   30 o   9.3450   2.2500   9.8650   3.1770   8.8250   3.1870 1.040000 4.500000 
1 1 1   35   31   31 o   25.780   1.0350   25.110   1.5340   26.440   1.3890 -1.331000 2.069000 
1 1 1   35   31   32 o   14.580   2.0000   18.700   2.2160   10.470   3.3300 8.232000 4.000000 
1 1 1   35   31   33 o   13.320   2.5540   11.060   3.6260   15.580   3.5970 -4.521000 5.108000 
1 1 1   35   31   34 o   20.140   1.3550   19.910   1.9800   20.370   1.8500 -0.4606000 2.709000 
1 1 1   35   31   35 o   16.030   1.7090   15.990   2.5040   16.070   2.3260 -0.7633000E-01 3.418000 
1 1 1   35   31   36 o   11.630   2.1640   11.000   3.1430   12.260   2.9750 -1.265000 4.327000 
1 1 1   35   31   37 o   11.880   2.1620   12.020   3.0910   11.730   3.0230 0.2952000 4.324000 
1 1 1   35   31   38 o   27.670   1.0530   27.790   1.5010   27.560   1.4770 0.2299000 2.106000 
1 1 1   35   32    0 o   32.020   1.3640   32.020   1.3640   32.020   1.3640 0.000000 0.000000 
1 1 1   35   32    1 o   11.140   2.3890   9.5880   3.4380   12.700   3.3200 -3.110000 4.779000 
1 1 1   35   32    2 o   7.0980   2.1830   7.6990   3.2170   6.4970   2.9510 1.202000 4.365000 
1 1 1   35   32    3 f   64.900   0.6017   65.280   0.8537   64.520   0.8481 0.7654000 1.203000 
1 1 1   35   32    4 o   47.740   0.6990   47.980   0.9759   47.500   1.0010 0.4790000 1.398000 
1 1 1   35   32    5 o   13.890   2.2010   14.960   2.8860   12.830   3.3240 2.126000 4.402000 
1 1 1   35   32    6 o   25.570   1.1610   27.500   1.5210   23.640   1.7540 3.852000 2.322000 
1 1 1   35   32    7 o   44.120   0.7214   43.730   1.0160   44.520   1.0250 -0.7861000 1.443000 
1 1 1   35   32    8 o   17.060   1.7840   16.940   2.6070   17.190   2.4360 -0.2509000 3.568000 
1 1 1   35   32    9 o   36.260   0.8662   36.020   1.2230   36.490   1.2270 -0.4669000 1.732000 
1 1 1   35   32   10 o   36.090   0.9104   36.670   1.3890   35.510   1.1770 1.168000 1.821000 
1 1 1   35   32   11 o   19.460   1.5670   18.340   2.3180   20.580   2.1090 -2.241000 3.134000 
1 1 1   35   32   12 o   24.390   1.2330   24.440   1.7790   24.340   1.7070 0.9239000E-01 2.465000 
1 1 1   35   32   13 o   8.7470   2.2180   6.4440   2.8840   11.050   3.3710 -4.605000 4.437000 
1 1 1   35   32   14 f   17.910   1.6500   16.670   2.4510   19.150   2.2090 -2.479000 3.300000 
1 1 1   35   32   15 o   36.430   0.8443   36.010   1.2280   36.850   1.1590 -0.8421000 1.689000 
1 1 1   35   32   16 f   15.720   1.8670   13.600   2.9800   17.840   2.2500 -4.243000 3.734000 
1 1 1   35   32   17 o   53.030   0.6345   53.160   0.8716   52.900   0.9224 0.2664000 1.269000 
1 1 1   35   32   18 o   16.090   1.7960   16.770   2.4320   15.410   2.6450 1.353000 3.593000 
1 1 1   35   32   19 o   10.760   2.1390   8.2350   3.1970   13.290   2.8430 -5.050000 4.279000 
1 1 1   35   32   20 o   25.650   1.1670   23.710   1.6930   27.590   1.6070 -3.884000 2.334000 
1 1 1   35   32   21 o   44.870   0.9447   43.480   1.3630   46.260   1.3090 -2.786000 1.889000 
1 1 1   35   32   22 o   11.670   2.2500   9.2150   3.3370   14.120   3.0200 -4.909000 4.500000 
1 1 1   35   32   23 o   13.360   2.1280   10.230   3.4980   16.480   2.4250 -6.252000 4.256000 
1 1 1   35   32   24 o   27.670   1.0140   27.380   1.5010   27.960   1.3640 -0.5771000 2.028000 
1 1 1   35   32   25 o   13.220   2.0370   8.6660   3.2740   17.780   2.4230 -9.111000 4.073000 
1 1 1   35   32   26 o   16.370   1.9170   15.920   2.6950   16.820   2.7280 -0.8946000 3.835000 
1 1 1   35   32   27 o   5.7300   1.8490   6.8890   2.9420   4.5720   2.2410 2.317000 3.698000 
1 1 1   35   32   28 o   7.5640   2.1200   6.3690   2.8160   8.7590   3.1690 -2.390000 4.240000 
1 1 1   35   32   29 o   19.860   1.3920   20.840   1.8550   18.890   2.0750 1.946000 2.783000 
1 1 1   35   32   30 o   10.760   2.2710   11.600   3.1140   9.9070   3.3060 1.698000 4.542000 
1 1 1   35   32   31 o   23.760   1.1710   25.580   1.5180   21.930   1.7840 3.649000 2.343000 
1 1 1   35   32   32 o   25.220   1.3140   25.990   1.9910   24.460   1.7160 1.534000 2.628000 
1 1 1   35   32   33 o   8.6770   2.3110   9.1750   3.3290   8.1780   3.2070 0.9965000 4.622000 
1 1 1   35   32   34 o   12.120   2.1970   13.590   2.9480   10.640   3.2590 2.947000 4.394000 
1 1 1   35   32   35 o   13.830   2.0320   13.970   2.8790   13.690   2.8690 0.2781000 4.064000 
1 1 1   35   32   36 o   7.0060   2.1000   6.0270   2.7500   7.9850   3.1760 -1.957000 4.201000 
1 1 1   35   32   37 o   6.7720   2.0440   5.1880   2.4960   8.3560   3.2380 -3.168000 4.088000 
1 1 1   35   33    0 o   9.7870   3.3580   9.7870   3.3580   9.7870   3.3580 0.000000 0.000000 
1 1 1   35   33    1 o   42.870   0.7622   42.600   1.0970   43.140   1.0590 -0.5381000 1.524000 
1 1 1   35   33    2 o   41.350   0.8181   42.170   1.1020   40.530   1.2090 1.642000 1.636000 
1 1 1   35   33    3 o   18.950   1.6810   17.370   2.5400   20.530   2.2010 -3.152000 3.361000 
1 1 1   35   33    4 o   21.860   1.4380   24.460   1.7760   19.250   2.2620 5.205000 2.876000 
1 1 1   35   33    5 o   44.750   0.8228   44.840   1.2350   44.660   1.0870 0.1857000 1.646000 
1 1 1   35   33    6 f   15.910   1.9900   16.390   2.7770   15.430   2.8520 0.9524000 3.980000 
1 1 1   35   33    7 o   40.520   0.7870   40.050   1.1000   40.980   1.1260 -0.9306000 1.574000 
1 1 1   35   33    8 o   17.790   1.7350   18.530   2.2330   17.040   2.6570 1.490000 3.471000 
1 1 1   35   33    9 o   60.630   0.5957   61.140   0.8503   60.110   0.8344 1.022000 1.191000 
1 1 1   35   33   10 o   26.110   1.1330   25.520   1.6170   26.710   1.5860 -1.197000 2.266000 
1 1 1   35   33   11 o   21.320   1.3420   20.850   2.0020   21.780   1.7870 -0.9225000 2.683000 
1 1 1   35   33   12 o   15.970   1.7860   16.870   2.3710   15.070   2.6720 1.799000 3.573000 
1 1 1   35   33   13 o   30.990   0.9785   30.080   1.3760   31.900   1.3910 -1.829000 1.957000 
1 1 1   35   33   14 o   37.010   0.8243   38.010   1.1590   36.010   1.1730 2.008000 1.649000 
1 1 1   35   33   15 o   43.580   0.7217   43.910   1.0140   43.260   1.0270 0.6474000 1.443000 
1 1 1   35   33   16 f   17.940   1.6040   19.590   2.0250   16.290   2.4880 3.303000 3.208000 
1 1 1   35   33   17 o   26.130   1.0520   24.960   1.5620   27.310   1.4090 -2.356000 2.103000 
1 1 1   35   33   18 o   14.640   2.1840   12.230   3.2920   17.050   2.8720 -4.822000 4.369000 
1 1 1   35   33   19 o   29.020   1.0790   29.130   1.4460   28.920   1.6030 0.2121000 2.159000 
1 1 1   35   33   20 o   21.720   1.3540   20.640   1.8950   22.810   1.9340 -2.165000 2.707000 
1 1 1   35   33   21 o   23.160   1.1570   22.940   1.6410   23.370   1.6310 -0.4360000 2.313000 
1 1 1   35   33   22 o   25.420   1.0640   25.660   1.4710   25.190   1.5380 0.4707000 2.128000 
1 1 1   35   33   23 o   7.7510   2.1880   7.2140   3.0040   8.2880   3.1810 -1.073000 4.376000 
1 1 1   35   33   24 o   27.600   1.2830   29.160   1.4710   26.050   2.1010 3.118000 2.565000 
1 1 1   35   33   25 o   7.2770   2.1270   8.4510   3.1470   6.1030   2.8630 2.348000 4.255000 
1 1 1   35   33   26 f   11.250   2.1330   12.990   2.8200   9.5190   3.2000 3.472000 4.265000 
1 1 1   35   33   27 o   20.390   1.3290   20.040   1.9000   20.740   1.8590 -0.7007000 2.658000 
1 1 1   35   33   28 o   9.7900   2.3200   9.7430   3.2720   9.8360   3.2910 -0.9373000E-01 4.641000 
1 1 1   35   33   29 f   8.5060   2.1960   7.5780   3.0270   9.4330   3.1830 -1.854000 4.392000 
1 1 1   35   33   30 o   19.830   1.4900   20.160   1.8030   19.500   2.3720 0.6648000 2.979000 
1 1 1   35   33   31 o   28.590   1.1300   29.030   1.7070   28.150   1.4820 0.8791000 2.261000 
1 1 1   35   33   32 o   44.360   0.7434   43.340   1.0920   45.380   1.0090 -2.032000 1.487000 
1 1 1   35   33   33 o   10.040   2.2640   11.960   3.1710   8.1190   3.2310 3.836000 4.527000 
1 1 1   35   33   34 o   6.8290   2.1050   6.5880   2.9120   7.0710   3.0390 -0.4824000 4.209000 
1 1 1   35   33   35 o   6.4790   2.0210   7.1690   3.0260   5.7880   2.6790 1.380000 4.042000 
1 1 1   35   33   36 o   13.670   2.0280   13.930   2.8140   13.420   2.9220 0.5154000 4.057000 
1 1 1   35   34    0 o   33.390   1.2800   33.390   1.2800   33.390   1.2800 0.000000 0.000000 
1 1 1   35   34    1 o   17.310   1.7240   16.630   2.5650   18.000   2.3060 -1.374000 3.449000 
1 1 1   35   34    2 o   14.390   2.0910   15.180   2.8510   13.600   3.0600 1.588000 4.182000 
1 1 1   35   34    3 o   18.740   1.6410   18.900   2.2150   18.580   2.4220 0.3246000 3.282000 
1 1 1   35   34    4 o   27.600   1.1040   27.680   1.6280   27.510   1.4910 0.1681000 2.208000 
1 1 1   35   34    5 o   55.670   0.6530   56.340   0.9388   55.010   0.9080 1.326000 1.306000 
1 1 1   35   34    6 o   24.040   1.2910   23.380   1.9010   24.710   1.7470 -1.336000 2.581000 
1 1 1   35   34    7 o   39.420   0.7998   39.500   1.1660   39.350   1.0950 0.1517000 1.600000 
1 1 1   35   34    8 f   16.150   1.9110   14.100   3.0800   18.200   2.2610 -4.099000 3.821000 
1 1 1   35   34    9 o   43.670   0.7146   43.150   1.0190   44.190   1.0020 -1.047000 1.429000 
1 1 1   35   34   10 o   28.280   1.0490   30.100   1.3790   26.450   1.5810 3.652000 2.098000 
1 1 1   35   34   11 o   11.550   2.2970   11.710   3.2090   11.380   3.2890 0.3313000 4.595000 
1 1 1   35   34   12 o   49.390   0.6553   49.790   0.9116   49.000   0.9416 0.7870000 1.311000 
1 1 1   35   34   13 o   39.410   0.7906   39.220   1.1810   39.610   1.0510 -0.3889000 1.581000 
1 1 1   35   34   14 o   33.070   0.8871   33.590   1.1720   32.540   1.3320 1.049000 1.774000 
1 1 1   35   34   15 f   6.5430   2.9050   6.5430   2.9050  ?   ?       ?      ? 
1 1 1   35   34   16 o   27.390   1.2180   30.440   1.6200   24.340   1.8190 6.102000 2.435000 
1 1 1   35   34   17 o   22.310   1.4110   22.790   1.9620   21.830   2.0290 0.9571000 2.822000 
1 1 1   35   34   18 o   23.290   1.2040   21.650   1.7990   24.920   1.6000 -3.266000 2.407000 
1 1 1   35   34   19 o   25.840   1.1160   25.310   1.6300   26.370   1.5240 -1.057000 2.231000 
1 1 1   35   34   20 o   12.860   2.1340   12.870   3.0970   12.840   2.9370 0.2351000E-01 4.269000 
1 1 1   35   34   21 o   12.760   2.1110   12.880   2.9890   12.640   2.9820 0.2398000 4.222000 
1 1 1   35   34   22 o   12.540   2.1890   11.380   3.4470   13.700   2.6980 -2.321000 4.377000 
1 1 1   35   34   23 o   29.650   0.9341   29.610   1.3110   29.690   1.3310 -0.8815000E-01 1.868000 
1 1 1   35   34   24 o   18.380   1.4800   17.590   2.2440   19.170   1.9310 -1.582000 2.960000 
1 1 1   35   34   25 o   7.9440   2.2200   8.1610   3.1350   7.7280   3.1440 0.4326000 4.440000 
1 1 1   35   34   26 o   10.510   2.2150   11.960   3.0340   9.0670   3.2280 2.894000 4.430000 
1 1 1   35   34   27 o   15.920   1.9240   18.690   2.0390   13.150   3.2630 5.540000 3.848000 
1 1 1   35   34   28 o   5.5240   1.8440   5.5930   2.6130   5.4560   2.6020 0.1374000 3.687000 
1 1 1   35   34   29 f   16.690   1.6900   18.180   2.1450   15.200   2.6120 2.983000 3.380000 
1 1 1   35   34   30 o   19.460   1.4120   18.800   2.0660   20.120   1.9260 -1.315000 2.824000 
1 1 1   35   34   31 o   9.1200   2.2790   10.360   3.2750   7.8860   3.1690 2.469000 4.557000 
1 1 1   35   34   32 o   29.860   0.9772   28.700   1.4250   31.030   1.3370 -2.329000 1.954000 
1 1 1   35   34   33 o   17.720   1.5970   19.170   2.1410   16.260   2.3700 2.906000 3.194000 
1 1 1   35   34   34 o   26.670   1.0810   28.090   1.4570   25.260   1.5980 2.830000 2.163000 
1 1 1   35   34   35 o   12.700   2.2070   13.120   3.0860   12.280   3.1560 0.8383000 4.414000 
1 1 1   35   35    0 o   38.710   1.5390   38.710   1.5390   38.710   1.5390 0.000000 0.000000 
1 1 1   35   35    1 o   8.2220   3.2380   8.2220   3.2380   8.2220   3.2380 0.000000 0.000000 
1 1 1   35   35    2 f   8.4140   3.3510   8.4140   3.3510   8.4140   3.3510 0.000000 0.000000 
1 1 1   35   35    3 o   24.210   1.7490   24.210   1.7490   24.210   1.7490 0.000000 0.000000 
1 1 1   35   35    4 o   8.0600   3.2560   8.0600   3.2560   8.0600   3.2560 0.000000 0.000000 
1 1 1   35   35    5 o   11.240   3.3910   11.240   3.3910   11.240   3.3910 0.000000 0.000000 
1 1 1   35   35    6 o   11.440   3.3430   11.440   3.3430   11.440   3.3430 0.000000 0.000000 
1 1 1   35   35    7 f   10.280   3.3590   10.280   3.3590   10.280   3.3590 0.000000 0.000000 
1 1 1   35   35    8 o   28.580   1.4330   28.580   1.4330   28.580   1.4330 0.000000 0.000000 
1 1 1   35   35    9 o   6.5850   2.9310   6.5850   2.9310   6.5850   2.9310 0.000000 0.000000 
1 1 1   35   35   10 o   6.5330   2.9080   6.5330   2.9080   6.5330   2.9080 0.000000 0.000000 
1 1 1   35   35   11 o   50.740   0.9099   50.740   0.9099   50.740   0.9099 0.000000 0.000000 
1 1 1   35   35   12 o   64.420   0.8323   64.420   0.8323   64.420   0.8323 0.000000 0.000000 
1 1 1   35   35   13 o   7.5320   3.1310   7.5320   3.1310   7.5320   3.1310 0.000000 0.000000 
1 1 1   35   35   14 f   36.620   1.3280   36.620   1.3280   36.620   1.3280 0.000000 0.000000 
1 1 1   35   35   15 o   12.260   3.0670   12.260   3.0670   12.260   3.0670 0.000000 0.000000 
1 1 1   35   35   16 o   13.720   2.8970   13.720   2.8970   13.720   2.8970 0.000000 0.000000 
1 1 1   35   35   17 o   13.010   2.9640   13.010   2.9640   13.010   2.9640 0.000000 0.000000 
1 1 1   35   35   18 o   15.510   2.7270   15.510   2.7270   15.510   2.7270 0.000000 0.000000 
1 1 1   35   35   19 o   31.320   1.4200   31.320   1.4200   31.320   1.4200 0.000000 0.000000 
1 1 1   35   35   20 o   33.360   1.2090   33.360   1.2090   33.360   1.2090 0.000000 0.000000 
1 1 1   35   35   21 o   17.520   2.5370   17.520   2.5370   17.520   2.5370 0.000000 0.000000 
1 1 1   35   35   22 o   4.8300   2.3410   4.8300   2.3410   4.8300   2.3410 0.000000 0.000000 
1 1 1   35   35   23 o   55.790   0.8350   55.790   0.8350   55.790   0.8350 0.000000 0.000000 
1 1 1   35   35   24 o   10.660   3.1990   10.660   3.1990   10.660   3.1990 0.000000 0.000000 
1 1 1   35   35   25 o   6.0330   2.7450   6.0330   2.7450   6.0330   2.7450 0.000000 0.000000 
1 1 1   35   35   26 o   4.1510   2.0780   4.1510   2.0780   4.1510   2.0780 0.000000 0.000000 
1 1 1   35   35   27 o   7.2880   3.0790   7.2880   3.0790   7.2880   3.0790 0.000000 0.000000 
1 1 1   35   35   28 o   6.8190   2.9700   6.8190   2.9700   6.8190   2.9700 0.000000 0.000000 
1 1 1   35   35   29 o   4.5320   2.2450   4.5320   2.2450   4.5320   2.2450 0.000000 0.000000 
1 1 1   35   35   30 o   33.540   1.2310   33.540   1.2310   33.540   1.2310 0.000000 0.000000 
1 1 1   35   35   31 o   6.9270   2.9730   6.9270   2.9730   6.9270   2.9730 0.000000 0.000000 
1 1 1   35   35   32 o   5.2150   2.4990   5.2150   2.4990   5.2150   2.4990 0.000000 0.000000 
1 1 1   35   35   33 o   9.2510   3.2470   9.2510   3.2470   9.2510   3.2470 0.000000 0.000000 
1 1 1   35   35   34 o   26.670   1.5230   26.670   1.5230   26.670   1.5230 0.000000 0.000000 
1 1 1   36    0    0 o  150.000   1.4550  150.000   1.4550  150.000   1.4550 0.000000 0.000000 
1 1 1   36    0    1 o   36.680   1.0930   36.680   1.0930   36.680   1.0930 0.000000 0.000000 
1 1 1   36    0    2 o   72.470   0.7629   72.470   0.7629   72.470   0.7629 0.000000 0.000000 
1 1 1   36    0    3 o  127.300   0.9133  127.300   0.9133  127.300   0.9133 0.000000 0.000000 
1 1 1   36    0    4 o   13.830   2.7590   13.830   2.7590   13.830   2.7590 0.000000 0.000000 
1 1 1   36    0    5 o   31.110   1.2720   31.110   1.2720   31.110   1.2720 0.000000 0.000000 
1 1 1   36    0    6 o   27.720   1.3870   27.720   1.3870   27.720   1.3870 0.000000 0.000000 
1 1 1   36    0    7 o   66.770   0.7572   66.770   0.7572   66.770   0.7572 0.000000 0.000000 
1 1 1   36    0    8 f   47.170   0.8924   47.170   0.8924   47.170   0.8924 0.000000 0.000000 
1 1 1   36    0    9 o   77.890   0.7467   77.890   0.7467   77.890   0.7467 0.000000 0.000000 
1 1 1   36    0   10 o   6.2670   2.8000   6.2670   2.8000   6.2670   2.8000 0.000000 0.000000 
1 1 1   36    0   11 o   59.660   0.7871   59.660   0.7871   59.660   0.7871 0.000000 0.000000 
1 1 1   36    0   12 o   17.140   2.1590   17.140   2.1590   17.140   2.1590 0.000000 0.000000 
1 1 1   36    0   13 o   9.5140   3.1900   9.5140   3.1900   9.5140   3.1900 0.000000 0.000000 
1 1 1   36    0   14 o   90.950   0.7668   90.950   0.7668   90.950   0.7668 0.000000 0.000000 
1 1 1   36    0   15 f   22.570   1.5530   22.570   1.5530   22.570   1.5530 0.000000 0.000000 
1 1 1   36    0   16 o   30.110   1.2060   30.110   1.2060   30.110   1.2060 0.000000 0.000000 
1 1 1   36    0   17 o   25.790   1.3560   25.790   1.3560   25.790   1.3560 0.000000 0.000000 
1 1 1   36    0   18 o   33.070   1.1300   33.070   1.1300   33.070   1.1300 0.000000 0.000000 
1 1 1   36    0   19 o   26.000   1.3420   26.000   1.3420   26.000   1.3420 0.000000 0.000000 
1 1 1   36    0   20 o   20.970   1.7210   20.970   1.7210   20.970   1.7210 0.000000 0.000000 
1 1 1   36    0   21 o   54.630   0.8308   54.630   0.8308   54.630   0.8308 0.000000 0.000000 
1 1 1   36    0   22 o   42.310   0.9520   42.310   0.9520   42.310   0.9520 0.000000 0.000000 
1 1 1   36    0   23 f   48.380   0.8967   48.380   0.8967   48.380   0.8967 0.000000 0.000000 
1 1 1   36    0   24 f   46.030   0.9180   46.030   0.9180   46.030   0.9180 0.000000 0.000000 
1 1 1   36    0   25 o   50.600   0.8616   50.600   0.8616   50.600   0.8616 0.000000 0.000000 
1 1 1   36    0   26 o   30.920   1.2760   30.920   1.2760   30.920   1.2760 0.000000 0.000000 
1 1 1   36    0   27 o   31.350   1.2750   31.350   1.2750   31.350   1.2750 0.000000 0.000000 
1 1 1   36    0   28 o   39.110   1.0560   39.110   1.0560   39.110   1.0560 0.000000 0.000000 
1 1 1   36    0   29 o   8.5190   3.2620   8.5190   3.2620   8.5190   3.2620 0.000000 0.000000 
1 1 1   36    0   30 o   55.610   0.9636   55.610   0.9636   55.610   0.9636 0.000000 0.000000 
1 1 1   36    0   31 o   13.280   2.9780   13.280   2.9780   13.280   2.9780 0.000000 0.000000 
1 1 1   36    0   32 f   25.970   1.5480   25.970   1.5480   25.970   1.5480 0.000000 0.000000 
1 1 1   36    0   33 o   11.850   3.1600   11.850   3.1600   11.850   3.1600 0.000000 0.000000 
1 1 1   36    0   34 o   6.5750   2.9170   6.5750   2.9170   6.5750   2.9170 0.000000 0.000000 
1 1 1   36    0   35 o   8.3510   3.2020   8.3510   3.2020   8.3510   3.2020 0.000000 0.000000 
1 1 1   36    0   36 o   17.270   2.2900   17.270   2.2900   17.270   2.2900 0.000000 0.000000 
1 1 1   36    0   37 o   27.380   1.6300   27.380   1.6300   27.380   1.6300 0.000000 0.000000 
1 1 1   36    0   38 o   11.390   3.1970   11.390   3.1970   11.390   3.1970 0.000000 0.000000 
1 1 1   36    0   39 f   19.420   1.8770   19.420   1.8770   19.420   1.8770 0.000000 0.000000 
1 1 1   36    0   40 o   12.920   2.8900   12.920   2.8900   12.920   2.8900 0.000000 0.000000 
1 1 1   36    0   41 o   4.3980   2.1690   4.3980   2.1690   4.3980   2.1690 0.000000 0.000000 
1 1 1   36    0   42 o   12.700   2.7820   12.700   2.7820   12.700   2.7820 0.000000 0.000000 
1 1 1   36    0   43 o   17.200   2.3030   17.200   2.3030   17.200   2.3030 0.000000 0.000000 
1 1 1   36    0   44 o   16.750   2.1530   16.750   2.1530   16.750   2.1530 0.000000 0.000000 
1 1 1   36    0   45 o   26.930   1.4030   26.930   1.4030   26.930   1.4030 0.000000 0.000000 
1 1 1   36    0   46 o   44.660   0.9897   44.660   0.9897   44.660   0.9897 0.000000 0.000000 
1 1 1   36    0   47 o   28.260   1.4140   28.260   1.4140   28.260   1.4140 0.000000 0.000000 
1 1 1   36    0   48 o   19.840   1.7280   19.840   1.7280   19.840   1.7280 0.000000 0.000000 
1 1 1   36    0   49 o   8.2590   3.0320   8.2590   3.0320   8.2590   3.0320 0.000000 0.000000 
1 1 1   36    0   50 o   10.290   2.9700   10.290   2.9700   10.290   2.9700 0.000000 0.000000 
1 1 1   36    0   51 o   7.8430   2.9950   7.8430   2.9950   7.8430   2.9950 0.000000 0.000000 
1 1 1   36    1    0 o  126.700   0.9093  126.700   0.9093  126.700   0.9093 0.000000 0.000000 
1 1 1   36    1    1 o   56.770   0.5817   57.220   0.8303   56.330   0.8150 0.8895000 1.163000 
1 1 1   36    1    2 o   77.790   0.5403   77.000   0.7613   78.580   0.7669 -1.589000 1.081000 
1 1 1   36    1    3 o   94.240   0.5549   93.710   0.7837   94.780   0.7859 -1.065000 1.110000 
1 1 1   36    1    4 o   53.680   0.5890   52.730   0.8255   54.620   0.8403 -1.882000 1.178000 
1 1 1   36    1    5 o   52.590   0.5896   52.010   0.8354   53.170   0.8323 -1.154000 1.179000 
1 1 1   36    1    6 o   75.020   0.5327   75.130   0.7489   74.900   0.7577 0.2327000 1.065000 
1 1 1   36    1    7 o   52.810   0.5831   51.550   0.8337   54.060   0.8155 -2.509000 1.166000 
1 1 1   36    1    8 o   9.5170   2.2450   8.8650   3.1330   10.170   3.2150 -1.305000 4.489000 
1 1 1   36    1    9 o   61.800   0.5448   61.370   0.7622   62.230   0.7788 -0.8519000 1.090000 
1 1 1   36    1   10 o   36.260   0.7519   34.940   1.0950   37.580   1.0310 -2.633000 1.504000 
1 1 1   36    1   11 o   78.780   0.5334   78.200   0.7514   79.360   0.7571 -1.157000 1.067000 
1 1 1   36    1   12 o   50.830   0.6051   50.790   0.8439   50.870   0.8675 -0.8315000E-01 1.210000 
1 1 1   36    1   13 o   36.900   0.7406   36.350   1.0610   37.450   1.0330 -1.103000 1.481000 
1 1 1   36    1   14 o  122.700   0.6252  122.000   0.8778  123.500   0.8905 -1.524000 1.250000 
1 1 1   36    1   15 o   31.180   0.8475   30.730   1.1980   31.620   1.1990 -0.8915000 1.695000 
1 1 1   36    1   16 o   27.100   0.9293   26.580   1.2930   27.620   1.3350 -1.040000 1.859000 
1 1 1   36    1   17 o   37.470   0.7080   36.970   0.9973   37.960   1.0050 -0.9860000 1.416000 
1 1 1   36    1   18 o   41.630   0.6648   41.900   0.9317   41.370   0.9487 0.5381000 1.330000 
1 1 1   36    1   19 o   44.500   0.6323   45.210   0.8766   43.790   0.9114 1.424000 1.265000 
1 1 1   36    1   20 o   13.050   2.0050   13.430   2.7490   12.670   2.9190 0.7548000 4.009000 
1 1 1   36    1   21 o   76.820   0.5721   76.690   0.7507   76.940   0.8635 -0.2560000 1.144000 
1 1 1   36    1   22 o   76.720   0.5349   76.480   0.7639   76.960   0.7491 -0.4812000 1.070000 
1 1 1   36    1   23 o   18.090   1.4870   17.840   2.1250   18.340   2.0810 -0.4968000 2.974000 
1 1 1   36    1   24 o  112.600   0.5988  112.500   0.8431  112.600   0.8506 -0.5119000E-01 1.198000 
1 1 1   36    1   25 o   23.490   1.1280   22.500   1.6800   24.490   1.5060 -1.990000 2.256000 
1 1 1   36    1   26 o   17.430   1.5460   17.020   2.2740   17.830   2.0970 -0.8102000 3.093000 
1 1 1   36    1   27 o   28.690   0.9782   28.920   1.3750   28.470   1.3920 0.4472000 1.956000 
1 1 1   36    1   28 o   15.280   1.8410   12.470   2.9870   18.090   2.1520 -5.626000 3.681000 
1 1 1   36    1   29 o   25.890   1.0670   26.130   1.4820   25.650   1.5350 0.4771000 2.134000 
1 1 1   36    1   30 o   29.980   0.9304   28.720   1.3450   31.230   1.2860 -2.510000 1.861000 
1 1 1   36    1   31 o   32.780   0.8902   33.200   1.2750   32.370   1.2430 0.8325000 1.780000 
1 1 1   36    1   32 o   50.120   0.6489   50.620   0.9122   49.620   0.9232 1.000000 1.298000 
1 1 1   36    1   33 o   18.320   1.5610   20.150   1.9260   16.490   2.4570 3.665000 3.122000 
1 1 1   36    1   34 o   10.010   2.3340   9.4700   3.3110   10.550   3.2910 -1.082000 4.669000 
1 1 1   36    1   35 o   36.650   0.8056   37.040   1.1300   36.260   1.1480 0.7860000 1.611000 
1 1 1   36    1   36 o   43.910   0.6818   44.600   0.9537   43.220   0.9745 1.380000 1.364000 
1 1 1   36    1   37 o   12.810   2.0790   13.470   2.8590   12.150   3.0180 1.319000 4.158000 
1 1 1   36    1   38 o   38.310   0.7444   38.310   1.0360   38.300   1.0700 0.7717000E-02 1.489000 
1 1 1   36    1   39 o   27.300   0.9889   26.060   1.4160   28.540   1.3810 -2.476000 1.978000 
1 1 1   36    1   40 o   17.520   1.5110   19.660   1.8990   15.370   2.3520 4.287000 3.023000 
1 1 1   36    1   41 o   6.8070   2.0230   7.9210   3.0650   5.6940   2.6400 2.228000 4.045000 
1 1 1   36    1   42 o   21.670   1.1690   21.930   1.6430   21.400   1.6620 0.5276000 2.337000 
1 1 1   36    1   43 o   18.410   1.6600   17.780   2.6060   19.050   2.0560 -1.271000 3.319000 
1 1 1   36    1   44 o   18.100   1.4240   17.240   2.1170   18.970   1.9050 -1.723000 2.848000 
1 1 1   36    1   45 o   23.170   1.1490   22.240   1.6690   24.090   1.5790 -1.848000 2.298000 
1 1 1   36    1   46 o   24.480   1.1640   26.580   1.5030   22.390   1.7790 4.190000 2.329000 
1 1 1   36    1   47 o   16.230   1.9330   12.780   3.0650   19.670   2.3560 -6.895000 3.866000 
1 1 1   36    1   48 o   25.820   0.9806   23.640   1.5000   28.000   1.2640 -4.360000 1.961000 
1 1 1   36    1   49 o   7.6390   2.0860   8.4110   3.0310   6.8670   2.8680 1.545000 4.173000 
1 1 1   36    1   50 o   6.0500   1.8490   7.3190   2.9210   4.7800   2.2670 2.539000 3.698000 
1 1 1   36    1   51 o   5.8470   1.8380   5.5330   2.5520   6.1610   2.6460 -0.6284000 3.677000 
1 1 1   36    2    0 o   91.120   0.7728   91.120   0.7728   91.120   0.7728 0.000000 0.000000 
1 1 1   36    2    1 o   74.960   0.5408   75.220   0.7654   74.700   0.7643 0.5196000 1.082000 
1 1 1   36    2    2 o   95.040   0.5573   94.930   0.7836   95.150   0.7927 -0.2223000 1.115000 
1 1 1   36    2    3 o   49.870   0.6215   50.400   0.8792   49.350   0.8787 1.048000 1.243000 
1 1 1   36    2    4 f   67.700   0.5430   68.780   0.7752   66.620   0.7607 2.169000 1.086000 
1 1 1   36    2    5 o   72.560   0.5329   72.030   0.7540   73.100   0.7534 -1.072000 1.066000 
1 1 1   36    2    6 o   88.980   0.5432   88.910   0.7729   89.060   0.7635 -0.1492000 1.086000 
1 1 1   36    2    7 f   26.680   0.9915   27.070   1.3920   26.290   1.4120 0.7774000 1.983000 
1 1 1   36    2    8 f   56.450   0.5566   56.730   0.7838   56.180   0.7905 0.5537000 1.113000 
1 1 1   36    2    9 o   44.040   0.6547   43.330   0.9353   44.750   0.9163 -1.427000 1.309000 
1 1 1   36    2   10 o   16.220   1.6330   17.050   2.2100   15.380   2.4050 1.678000 3.267000 
1 1 1   36    2   11 o  105.600   0.5766  105.500   0.8177  105.600   0.8132 -0.1655000 1.153000 
1 1 1   36    2   12 o  107.700   0.5808  107.200   0.8179  108.100   0.8249 -0.8551000 1.162000 
1 1 1   36    2   13 o   58.540   0.5600   58.110   0.7825   58.960   0.8013 -0.8502000 1.120000 
1 1 1   36    2   14 o   54.040   0.5741   53.650   0.8288   54.430   0.7947 -0.7807000 1.148000 
1 1 1   36    2   15 o   44.220   0.6311   44.650   0.8956   43.790   0.8893 0.8568000 1.262000 
1 1 1   36    2   16 o   20.910   1.2270   21.000   1.7930   20.820   1.6760 0.1815000 2.454000 
1 1 1   36    2   17 o   33.440   0.7972   32.220   1.1450   34.660   1.1090 -2.442000 1.594000 
1 1 1   36    2   18 o   26.520   0.9726   25.930   1.4170   27.110   1.3330 -1.180000 1.945000 
1 1 1   36    2   19 o   33.050   0.7846   34.060   1.0520   32.030   1.1650 2.027000 1.569000 
1 1 1   36    2   20 o   28.340   0.9070   29.090   1.2250   27.580   1.3380 1.511000 1.814000 
1 1 1   36    2   21 o   93.600   0.5518   93.170   0.7801   94.030   0.7806 -0.8628000 1.104000 
1 1 1   36    2   22 o   80.150   0.5376   80.350   0.7558   79.940   0.7647 0.4113000 1.075000 
1 1 1   36    2   23 o   44.450   0.6584   44.260   0.9439   44.630   0.9183 -0.3716000 1.317000 
1 1 1   36    2   24 o   67.120   0.5508   66.630   0.7735   67.620   0.7845 -0.9823000 1.102000 
1 1 1   36    2   25 o   41.950   0.7041   42.650   0.9968   41.260   0.9947 1.393000 1.408000 
1 1 1   36    2   26 f   77.870   0.5354   77.180   0.7596   78.560   0.7547 -1.376000 1.071000 
1 1 1   36    2   27 o   31.340   0.8769   31.800   1.2270   30.880   1.2530 0.9110000 1.754000 
1 1 1   36    2   28 o   23.840   1.1490   23.770   1.6450   23.910   1.6040 -0.1455000 2.298000 
1 1 1   36    2   29 o   33.040   0.8605   32.070   1.2400   34.010   1.1930 -1.940000 1.721000 
1 1 1   36    2   30 o   71.600   0.5504   71.230   0.7728   71.970   0.7840 -0.7385000 1.101000 
1 1 1   36    2   31 o   36.680   0.7972   36.670   1.1350   36.690   1.1200 -0.1640000E-01 1.594000 
1 1 1   36    2   32 o   13.520   2.0890   14.830   2.7110   12.210   3.1780 2.626000 4.178000 
1 1 1   36    2   33 o   55.160   0.6512   55.760   0.8427   54.560   0.9930 1.206000 1.302000 
1 1 1   36    2   34 o   41.730   0.7283   41.700   1.0300   41.760   1.0300 -0.5405000E-01 1.457000 
1 1 1   36    2   35 o   26.290   1.0750   25.810   1.5730   26.770   1.4660 -0.9625000 2.150000 
1 1 1   36    2   36 o   43.680   0.6798   44.570   0.9419   42.780   0.9803 1.787000 1.360000 
1 1 1   36    2   37 o   27.040   1.0080   27.770   1.3720   26.310   1.4780 1.460000 2.016000 
1 1 1   36    2   38 o   27.360   0.9691   26.870   1.3950   27.850   1.3460 -0.9794000 1.938000 
1 1 1   36    2   39 o   19.160   1.3920   19.320   1.9400   18.990   1.9960 0.3248000 2.783000 
1 1 1   36    2   40 o   5.5490   1.8570   4.6860   2.2900   6.4120   2.9240 -1.726000 3.714000 
1 1 1   36    2   41 o   12.430   2.0200   11.840   2.9860   13.020   2.7220 -1.172000 4.040000 
1 1 1   36    2   42 o   23.700   1.0750   22.770   1.5680   24.630   1.4730 -1.854000 2.151000 
1 1 1   36    2   43 o   14.560   1.9360   14.380   2.7470   14.740   2.7300 -0.3584000 3.873000 
1 1 1   36    2   44 o   21.050   1.2310   20.470   1.7730   21.640   1.7090 -1.172000 2.463000 
1 1 1   36    2   45 o   23.650   1.1140   23.910   1.5170   23.390   1.6310 0.5226000 2.227000 
1 1 1   36    2   46 o   10.720   2.3640   9.5930   3.2630   11.840   3.4220 -2.252000 4.729000 
1 1 1   36    2   47 o   11.890   2.3380   10.570   3.2070   13.220   3.4030 -2.643000 4.676000 
1 1 1   36    2   48 o   34.600   0.7257   34.600   1.0680   34.600   0.9827 -0.5836000E-03 1.451000 
1 1 1   36    2   49 o   11.060   2.0230   10.730   2.9670   11.380   2.7520 -0.6543000 4.046000 
1 1 1   36    2   50 o   9.1560   1.8900   12.190   2.7150   6.1260   2.6290 6.061000 3.780000 
1 1 1   36    2   51 o   9.7850   2.1240   11.390   2.9130   8.1810   3.0910 3.208000 4.247000 
1 1 1   36    3    0 o   75.250   0.7556   75.250   0.7556   75.250   0.7556 0.000000 0.000000 
1 1 1   36    3    1 o   63.160   0.5609   63.680   0.7937   62.650   0.7928 1.027000 1.122000 
1 1 1   36    3    2 o   91.540   0.5541   91.090   0.7820   91.990   0.7852 -0.9000000 1.108000 
1 1 1   36    3    3 o   8.4540   2.2180   9.3270   3.1940   7.5810   3.0790 1.746000 4.436000 
1 1 1   36    3    4 o   70.270   0.5335   70.420   0.7608   70.120   0.7482 0.2984000 1.067000 
1 1 1   36    3    5 o   21.650   1.2350   22.630   1.6810   20.670   1.8100 1.965000 2.470000 
1 1 1   36    3    6 o   82.470   0.5352   82.940   0.7677   81.990   0.7460 0.9518000 1.070000 
1 1 1   36    3    7 o   48.130   0.6255   47.910   0.8827   48.350   0.8863 -0.4459000 1.251000 
1 1 1   36    3    8 o   62.140   0.5459   61.890   0.7736   62.400   0.7703 -0.5161000 1.092000 
1 1 1   36    3    9 o   24.220   1.0540   25.230   1.4500   23.200   1.5290 2.031000 2.107000 
1 1 1   36    3   10 o   33.240   0.8006   34.340   1.0950   32.140   1.1680 2.192000 1.601000 
1 1 1   36    3   11 o   32.550   0.8038   31.330   1.1720   33.770   1.1000 -2.434000 1.608000 
1 1 1   36    3   12 o   69.970   0.5310   69.530   0.7482   70.420   0.7538 -0.8832000 1.062000 
1 1 1   36    3   13 o   95.760   0.5542   96.100   0.7860   95.420   0.7815 0.6794000 1.108000 
1 1 1   36    3   14 o   52.910   0.5795   51.680   0.8256   54.130   0.8136 -2.455000 1.159000 
1 1 1   36    3   15 o   28.430   0.9966   28.010   1.5310   28.850   1.2760 -0.8408000 1.993000 
1 1 1   36    3   16 o   51.210   0.5876   50.610   0.8206   51.800   0.8414 -1.183000 1.175000 
1 1 1   36    3   17 o   49.080   0.5945   49.160   0.8472   49.010   0.8342 0.1478000 1.189000 
1 1 1   36    3   18 o   28.560   0.8879   29.240   1.2110   27.870   1.2990 1.368000 1.776000 
1 1 1   36    3   19 o   33.640   0.7814   33.790   1.1320   33.500   1.0770 0.2938000 1.563000 
1 1 1   36    3   20 o  106.300   0.5745  106.000   0.8057  106.600   0.8191 -0.5854000 1.149000 
1 1 1   36    3   21 o   73.260   0.5335   73.250   0.7555   73.260   0.7535 -0.1156000E-01 1.067000 
1 1 1   36    3   22 o   85.040   0.5393   84.610   0.7572   85.480   0.7680 -0.8711000 1.079000 
1 1 1   36    3   23 o   57.350   0.5841   57.460   0.8179   57.240   0.8340 0.2166000 1.168000 
1 1 1   36    3   24 f   87.400   0.5414   87.700   0.7670   87.100   0.7644 0.5991000 1.083000 
1 1 1   36    3   25 o   11.350   2.2400   12.210   3.0770   10.490   3.2570 1.722000 4.481000 
1 1 1   36    3   26 o   96.950   0.5595   97.010   0.7864   96.900   0.7961 0.1118000 1.119000 
1 1 1   36    3   27 o   36.330   0.7861   36.550   1.1210   36.120   1.1020 0.4303000 1.572000 
1 1 1   36    3   28 o   29.380   0.9552   28.760   1.3830   29.990   1.3180 -1.228000 1.910000 
1 1 1   36    3   29 o   24.450   1.1340   23.850   1.6770   25.040   1.5280 -1.188000 2.268000 
1 1 1   36    3   30 o   13.110   2.0410   16.090   2.3910   10.130   3.3090 5.962000 4.083000 
1 1 1   36    3   31 o   9.4190   2.2810   8.2140   3.1970   10.620   3.2530 -2.410000 4.561000 
1 1 1   36    3   32 o   34.290   0.8322   34.680   1.1660   33.900   1.1870 0.7779000 1.664000 
1 1 1   36    3   33 o   41.070   0.7928   41.670   1.0150   40.470   1.2180 1.200000 1.586000 
1 1 1   36    3   34 o   29.340   0.9651   28.620   1.3930   30.060   1.3360 -1.441000 1.930000 
1 1 1   36    3   35 o   38.440   0.7605   38.410   1.0650   38.460   1.0860 -0.4753000E-01 1.521000 
1 1 1   36    3   36 o   26.280   1.1220   27.400   1.3960   25.150   1.7570 2.251000 2.245000 
1 1 1   36    3   37 o   30.720   0.9022   29.780   1.2760   31.670   1.2760 -1.886000 1.804000 
1 1 1   36    3   38 o   28.780   0.9411   28.250   1.3470   29.300   1.3150 -1.054000 1.882000 
1 1 1   36    3   39 o   6.1820   1.9670   6.5640   2.8770   5.8000   2.6830 0.7635000 3.934000 
1 1 1   36    3   40 o   31.910   0.8549   30.820   1.2510   33.000   1.1650 -2.180000 1.710000 
1 1 1   36    3   41 o   19.750   1.4030   20.800   1.9610   18.710   2.0070 2.082000 2.806000 
1 1 1   36    3   42 o   6.1600   1.9190   7.2190   2.9650   5.1020   2.4380 2.116000 3.838000 
1 1 1   36    3   43 o   17.050   1.5250   17.220   2.2970   16.890   2.0080 0.3276000 3.051000 
1 1 1   36    3   44 o   15.610   1.6370   16.070   2.2290   15.150   2.3980 0.9145000 3.274000 
1 1 1   36    3   45 o   14.570   1.8460   13.950   2.6530   15.190   2.5690 -1.236000 3.693000 
1 1 1   36    3   46 o   25.180   1.0740   26.860   1.5010   23.510   1.5370 3.354000 2.149000 
1 1 1   36    3   47 o   7.3230   2.2630   6.8930   3.0730   7.7540   3.3220 -0.8618000 4.525000 
1 1 1   36    3   48 o   12.040   1.8980   14.690   2.3390   9.3970   2.9900 5.294000 3.796000 
1 1 1   36    3   49 o   7.5710   2.1190   7.4560   2.9470   7.6850   3.0450 -0.2294000 4.238000 
1 1 1   36    3   50 o   8.7630   2.1580   8.7850   3.0310   8.7410   3.0740 0.4389000E-01 4.317000 
1 1 1   36    3   51 o   10.630   2.1110   11.460   2.8560   9.7920   3.1090 1.673000 4.222000 
1 1 1   36    4    0 o   32.070   1.1680   32.070   1.1680   32.070   1.1680 0.000000 0.000000 
1 1 1   36    4    1 o   23.310   1.1650   23.990   1.6000   22.640   1.6940 1.343000 2.330000 
1 1 1   36    4    2 o   53.190   0.6013   52.600   0.8726   53.780   0.8274 -1.180000 1.203000 
1 1 1   36    4    3 o   31.840   0.8350   32.040   1.1820   31.640   1.1800 0.3950000 1.670000 
1 1 1   36    4    4 o   76.870   0.5338   77.910   0.7559   75.840   0.7539 2.072000 1.068000 
1 1 1   36    4    5 f   47.830   0.6247   47.670   0.8642   47.990   0.9022 -0.3224000 1.249000 
1 1 1   36    4    6 o   45.240   0.6573   45.580   0.9353   44.910   0.9237 0.6680000 1.315000 
1 1 1   36    4    7 o   18.800   1.4470   21.300   1.7040   16.300   2.3380 4.998000 2.893000 
1 1 1   36    4    8 o   62.080   0.5535   61.740   0.7806   62.430   0.7850 -0.6872000 1.107000 
1 1 1   36    4    9 o   38.950   0.7146   39.220   1.0130   38.680   1.0080 0.5386000 1.429000 
1 1 1   36    4   10 o   25.190   1.0490   23.330   1.5780   27.060   1.3810 -3.731000 2.097000 
1 1 1   36    4   11 o   35.030   0.7574   35.250   1.0700   34.800   1.0730 0.4514000 1.515000 
1 1 1   36    4   12 f   46.030   0.6194   44.750   0.8863   47.310   0.8655 -2.556000 1.239000 
1 1 1   36    4   13 o  102.100   0.5662  102.700   0.8017  101.600   0.7998 1.092000 1.132000 
1 1 1   36    4   14 o   21.560   1.2190   21.870   1.7120   21.260   1.7350 0.6068000 2.438000 
1 1 1   36    4   15 o   62.200   0.5378   61.620   0.7719   62.790   0.7491 -1.167000 1.076000 
1 1 1   36    4   16 o   53.840   0.5679   53.380   0.7984   54.300   0.8077 -0.9157000 1.136000 
1 1 1   36    4   17 o   70.840   0.5283   71.120   0.7388   70.550   0.7554 0.5693000 1.057000 
1 1 1   36    4   18 o   41.560   0.6700   41.270   0.9507   41.840   0.9442 -0.5707000 1.340000 
1 1 1   36    4   19 o   49.360   0.5939   50.390   0.8413   48.330   0.8385 2.059000 1.188000 
1 1 1   36    4   20 o  106.300   0.5742  106.000   0.8084  106.700   0.8156 -0.6365000 1.148000 
1 1 1   36    4   21 o   67.290   0.5348   67.110   0.7393   67.470   0.7729 -0.3610000 1.070000 
1 1 1   36    4   22 o   50.210   0.6969   49.500   0.9897   50.920   0.9815 -1.421000 1.394000 
1 1 1   36    4   23 o   78.790   0.5413   78.640   0.7615   78.940   0.7696 -0.3017000 1.083000 
1 1 1   36    4   24 o   87.920   0.5420   88.310   0.7651   87.530   0.7678 0.7785000 1.084000 
1 1 1   36    4   25 o   32.450   0.8478   30.940   1.2480   33.960   1.1480 -3.025000 1.696000 
1 1 1   36    4   26 o  113.700   0.6023  112.400   0.8449  114.900   0.8585 -2.458000 1.205000 
1 1 1   36    4   27 o   31.450   0.8884   31.220   1.2550   31.690   1.2580 -0.4631000 1.777000 
1 1 1   36    4   28 o   5.0130   1.7200   5.0510   2.4410   4.9740   2.4240 0.7639000E-01 3.440000 
1 1 1   36    4   29 o   32.680   0.8807   32.800   1.2220   32.560   1.2680 0.2318000 1.761000 
1 1 1   36    4   30 o   58.170   0.5875   58.240   0.8334   58.090   0.8283 0.1431000 1.175000 
1 1 1   36    4   31 o   13.550   2.0770   13.010   3.0430   14.080   2.8270 -1.072000 4.154000 
1 1 1   36    4   32 o   20.190   1.4070   22.850   1.7280   17.540   2.2220 5.307000 2.815000 
1 1 1   36    4   33 o   68.330   0.5597   68.000   0.7802   68.650   0.8028 -0.6528000 1.119000 
1 1 1   36    4   34 o   41.280   0.7311   41.810   1.0170   40.750   1.0510 1.060000 1.462000 
1 1 1   36    4   35 o   56.300   0.5910   56.060   0.8354   56.530   0.8361 -0.4768000 1.182000 
1 1 1   36    4   36 f   28.470   1.1750   27.820   1.7680   29.120   1.5490 -1.291000 2.350000 
1 1 1   36    4   37 o   29.410   0.9326   28.880   1.3220   29.940   1.3160 -1.064000 1.865000 
1 1 1   36    4   38 o   21.590   1.2570   20.630   1.8080   22.560   1.7480 -1.935000 2.515000 
1 1 1   36    4   39 o   10.040   2.1870   11.810   3.0370   8.2630   3.1490 3.545000 4.375000 
1 1 1   36    4   40 o   18.370   1.6830   21.690   1.8800   15.050   2.7910 6.640000 3.365000 
1 1 1   36    4   41 o   26.040   1.0060   25.740   1.4540   26.340   1.3900 -0.5984000 2.011000 
1 1 1   36    4   42 o   8.8860   2.2100   8.8730   3.1180   8.9000   3.1330 -0.2687000E-01 4.420000 
1 1 1   36    4   43 o   12.100   2.0180   11.230   3.0150   12.970   2.6840 -1.738000 4.036000 
1 1 1   36    4   44 o   19.910   1.2310   17.790   2.0050   22.020   1.4290 -4.231000 2.463000 
1 1 1   36    4   45 o   10.400   2.1920   9.8550   3.2050   10.950   2.9920 -1.094000 4.384000 
1 1 1   36    4   46 o   27.310   1.0490   27.030   1.5150   27.590   1.4510 -0.5606000 2.098000 
1 1 1   36    4   47 o   20.880   1.3830   21.350   1.8000   20.400   2.1000 0.9515000 2.766000 
1 1 1   36    4   48 o   5.9970   1.9120   5.9040   2.6740   6.0910   2.7340 -0.1869000 3.824000 
1 1 1   36    4   49 o   6.7290   1.9970   7.5390   2.9480   5.9190   2.6950 1.620000 3.994000 
1 1 1   36    4   50 o   10.900   2.0810   11.820   2.7960   9.9700   3.0820 1.853000 4.161000 
1 1 1   36    4   51 o   11.980   2.0120   12.430   2.7380   11.520   2.9490 0.9152000 4.024000 
1 1 1   36    5    0 o   65.430   0.7728   65.430   0.7728   65.430   0.7728 0.000000 0.000000 
1 1 1   36    5    1 o   28.920   0.9599   30.020   1.2800   27.820   1.4310 2.196000 1.920000 
1 1 1   36    5    2 o   13.700   2.0150   14.510   2.7420   12.890   2.9520 1.615000 4.029000 
1 1 1   36    5    3 o   40.070   0.6924   39.970   0.9942   40.160   0.9638 -0.1922000 1.385000 
1 1 1   36    5    4 o   56.110   0.5821   56.560   0.8135   55.650   0.8329 0.9148000 1.164000 
1 1 1   36    5    5 o   99.040   0.5651   98.730   0.7982   99.360   0.8000 -0.6283000 1.130000 
1 1 1   36    5    6 o   28.340   0.9673   28.330   1.3980   28.360   1.3370 -0.2869000E-01 1.935000 
1 1 1   36    5    7 o   33.240   0.8328   33.430   1.1650   33.050   1.1910 0.3753000 1.666000 
1 1 1   36    5    8 o   52.400   0.5979   52.450   0.8456   52.340   0.8456 0.1131000 1.196000 
1 1 1   36    5    9 o   12.180   2.0940   13.840   2.7640   10.520   3.1460 3.315000 4.188000 
1 1 1   36    5   10 o   8.2240   2.1360   6.3330   2.8060   10.120   3.2200 -3.782000 4.271000 
1 1 1   36    5   11 o   39.680   0.6919   39.580   0.9483   39.790   1.0080 -0.2032000 1.384000 
1 1 1   36    5   12 o   49.940   0.5963   49.890   0.8450   49.990   0.8415 -0.9376000E-01 1.193000 
1 1 1   36    5   13 o   36.370   0.7484   36.200   1.0820   36.530   1.0340 -0.3282000 1.497000 
1 1 1   36    5   14 o   21.440   1.3530   22.490   1.6860   20.390   2.1170 2.104000 2.706000 
1 1 1   36    5   15 o   34.110   0.7855   34.160   1.1060   34.070   1.1160 0.9116000E-01 1.571000 
1 1 1   36    5   16 o   37.510   0.6987   38.360   0.9542   36.660   1.0210 1.696000 1.397000 
1 1 1   36    5   17 o   88.650   0.5385   88.520   0.7616   88.790   0.7615 -0.2736000 1.077000 
1 1 1   36    5   18 o   36.560   0.7169   36.700   1.0170   36.420   1.0110 0.2815000 1.434000 
1 1 1   36    5   19 o   68.730   0.5303   68.390   0.7559   69.070   0.7440 -0.6804000 1.061000 
1 1 1   36    5   20 o  120.900   0.6164  121.100   0.8729  120.700   0.8704 0.4172000 1.233000 
1 1 1   36    5   21 o   51.540   0.6524   52.920   0.9805   50.160   0.8608 2.757000 1.305000 
1 1 1   36    5   22 o   57.490   0.5731   56.740   0.7990   58.240   0.8219 -1.496000 1.146000 
1 1 1   36    5   23 o   74.250   0.5275   74.350   0.7484   74.150   0.7435 0.2061000 1.055000 
1 1 1   36    5   24 o   61.660   0.5512   61.740   0.7701   61.580   0.7887 0.1614000 1.102000 
1 1 1   36    5   25 o   35.790   0.7716   36.270   1.0430   35.300   1.1380 0.9686000 1.543000 
1 1 1   36    5   26 o   76.710   0.5378   76.220   0.7617   77.200   0.7593 -0.9802000 1.076000 
1 1 1   36    5   27 o   30.610   0.9216   30.710   1.3040   30.520   1.3020 0.1928000 1.843000 
1 1 1   36    5   28 o   34.380   0.8587   35.540   1.1430   33.230   1.2810 2.308000 1.717000 
1 1 1   36    5   29 o   26.330   1.0610   27.160   1.4380   25.500   1.5620 1.659000 2.123000 
1 1 1   36    5   30 o   55.540   0.5938   54.780   0.8382   56.290   0.8414 -1.506000 1.188000 
1 1 1   36    5   31 o   24.830   1.1420   26.450   1.5180   23.220   1.7060 3.232000 2.284000 
1 1 1   36    5   32 o   14.940   1.9430   15.010   2.7290   14.870   2.7650 0.1433000 3.885000 
1 1 1   36    5   33 o   50.440   0.6416   49.640   0.8972   51.240   0.9175 -1.603000 1.283000 
1 1 1   36    5   34 o   24.540   1.1580   24.070   1.6030   25.010   1.6700 -0.9349000 2.315000 
1 1 1   36    5   35 o   56.970   0.5948   57.460   0.8253   56.490   0.8568 0.9720000 1.190000 
1 1 1   36    5   36 o   12.640   2.3610   10.180   3.7250   15.100   2.9020 -4.926000 4.721000 
1 1 1   36    5   37 o   24.280   1.1170   24.210   1.5600   24.350   1.6000 -0.1434000 2.234000 
1 1 1   36    5   38 o   6.8650   2.0240   8.3680   3.1500   5.3620   2.5430 3.005000 4.048000 
1 1 1   36    5   39 o   15.980   1.6590   16.300   2.2270   15.660   2.4600 0.6427000 3.318000 
1 1 1   36    5   40 o   12.460   2.1550   13.210   2.8310   11.710   3.2510 1.495000 4.311000 
1 1 1   36    5   41 o   16.320   1.6300   16.450   2.3220   16.190   2.2880 0.2669000 3.260000 
1 1 1   36    5   42 o   14.390   1.7510   16.630   2.3240   12.140   2.6200 4.498000 3.502000 
1 1 1   36    5   43 o   19.380   1.4690   15.760   2.2040   23.010   1.9420 -7.250000 2.938000 
1 1 1   36    5   44 o   11.250   1.9960   13.060   2.6930   9.4460   2.9470 3.612000 3.992000 
1 1 1   36    5   45 o   7.6040   2.1440   8.7190   3.1750   6.4880   2.8820 2.231000 4.288000 
1 1 1   36    5   46 o   7.7640   2.2770   6.8870   2.9910   8.6410   3.4350 -1.754000 4.555000 
1 1 1   36    5   47 o   20.450   2.3310   20.450   2.3310  ?   ?       ?      ? 
1 1 1   36    5   48 o   6.9760   2.0610   6.3730   2.8070   7.5790   3.0190 -1.206000 4.122000 
1 1 1   36    5   49 o   10.830   2.0620   12.640   2.7190   9.0150   3.1010 3.620000 4.124000 
1 1 1   36    5   50 o   18.930   1.2800   19.490   1.7020   18.380   1.9120 1.112000 2.559000 
1 1 1   36    5   51 o   9.7500   1.9810   12.730   2.7030   6.7740   2.8960 5.951000 3.961000 
1 1 1   36    6    0 o   47.790   0.8864   47.790   0.8864   47.790   0.8864 0.000000 0.000000 
1 1 1   36    6    1 o   34.610   0.8199   34.960   1.1150   34.260   1.2020 0.6961000 1.640000 
1 1 1   36    6    2 o   50.510   0.6177   49.820   0.8927   51.190   0.8540 -1.364000 1.235000 
1 1 1   36    6    3 o   11.280   2.1680   12.370   2.9770   10.200   3.1520 2.170000 4.336000 
1 1 1   36    6    4 o   11.060   2.2670   10.070   3.2420   12.050   3.1700 -1.983000 4.535000 
1 1 1   36    6    5 o  105.300   0.5798  104.800   0.8212  105.700   0.8187 -0.8448000 1.160000 
1 1 1   36    6    6 o   30.040   0.9454   28.720   1.3970   31.360   1.2740 -2.645000 1.891000 
1 1 1   36    6    7 o   48.120   0.6251   48.760   0.8775   47.480   0.8903 1.284000 1.250000 
1 1 1   36    6    8 o   55.350   0.5779   55.430   0.8289   55.260   0.8054 0.1719000 1.156000 
1 1 1   36    6    9 o   44.300   0.6623   45.190   0.9323   43.410   0.9410 1.778000 1.325000 
1 1 1   36    6   10 f   16.880   1.5600   17.730   2.0370   16.030   2.3630 1.697000 3.120000 
1 1 1   36    6   11 o   79.870   0.5283   79.720   0.7375   80.030   0.7566 -0.3110000 1.057000 
1 1 1   36    6   12 f   55.380   0.5650   55.520   0.7981   55.240   0.8001 0.2769000 1.130000 
1 1 1   36    6   13 o   26.920   0.9735   26.570   1.4370   27.280   1.3140 -0.7106000 1.947000 
1 1 1   36    6   14 o   50.890   0.7529   50.920   0.9599   50.870   1.1600 0.5237000E-01 1.506000 
1 1 1   36    6   15 o   37.730   0.7443   36.510   1.0950   38.950   1.0080 -2.440000 1.489000 
1 1 1   36    6   16 o   33.520   0.7757   33.570   1.1000   33.480   1.0940 0.8154000E-01 1.551000 
1 1 1   36    6   17 o   77.660   0.5268   78.120   0.7469   77.190   0.7431 0.9364000 1.054000 
1 1 1   36    6   18 o   57.670   0.5472   57.110   0.7784   58.220   0.7693 -1.103000 1.094000 
1 1 1   36    6   19 o   66.000   0.5302   65.080   0.7450   66.920   0.7545 -1.833000 1.060000 
1 1 1   36    6   20 o   98.390   0.5550   97.990   0.7756   98.790   0.7940 -0.7986000 1.110000 
1 1 1   36    6   21 o   31.100   0.8668   32.790   1.1430   29.410   1.3030 3.377000 1.734000 
1 1 1   36    6   22 o   50.840   0.6073   50.500   0.8528   51.180   0.8649 -0.6855000 1.215000 
1 1 1   36    6   23 o   52.490   0.6015   52.730   0.8546   52.240   0.8467 0.4872000 1.203000 
1 1 1   36    6   24 o   80.800   0.5361   80.640   0.7607   80.970   0.7555 -0.3318000 1.072000 
1 1 1   36    6   25 o   70.170   0.5462   70.670   0.7723   69.670   0.7725 1.002000 1.092000 
1 1 1   36    6   26 o   69.110   0.5487   68.950   0.7819   69.270   0.7699 -0.3210000 1.097000 
1 1 1   36    6   27 o   45.370   0.6869   44.810   0.9767   45.930   0.9662 -1.125000 1.374000 
1 1 1   36    6   28 o   59.250   0.5911   59.700   0.8274   58.790   0.8445 0.9176000 1.182000 
1 1 1   36    6   29 o   22.790   1.2450   21.650   1.8290   23.930   1.6900 -2.288000 2.490000 
1 1 1   36    6   30 o   20.510   1.4170   22.200   1.7700   18.820   2.2120 3.386000 2.833000 
1 1 1   36    6   31 o   33.050   0.9047   34.000   1.2010   32.110   1.3530 1.891000 1.809000 
1 1 1   36    6   32 o   55.860   0.6171   55.760   0.8557   55.960   0.8895 -0.2036000 1.234000 
1 1 1   36    6   33 o   39.150   0.7687   39.790   1.0710   38.520   1.1020 1.268000 1.537000 
1 1 1   36    6   34 o   8.4170   2.2570   9.6170   3.3240   7.2170   3.0560 2.400000 4.515000 
1 1 1   36    6   35 o   34.900   0.8430   34.210   1.1870   35.590   1.1980 -1.383000 1.686000 
1 1 1   36    6   36 o   38.110   0.7737   37.150   1.0920   39.080   1.0960 -1.930000 1.547000 
1 1 1   36    6   37 o   9.0100   2.2650   8.0970   3.1460   9.9230   3.2610 -1.826000 4.531000 
1 1 1   36    6   38 o   6.6290   2.0240   7.4980   3.0260   5.7610   2.6880 1.736000 4.048000 
1 1 1   36    6   39 o   18.890   1.3770   18.650   1.9650   19.140   1.9310 -0.4946000 2.754000 
1 1 1   36    6   40 o   11.930   2.0250   12.530   2.8740   11.330   2.8540 1.198000 4.050000 
1 1 1   36    6   41 o   11.110   1.9730   7.8560   3.1720   14.360   2.3490 -6.500000 3.947000 
1 1 1   36    6   42 o   8.1990   2.0350   10.180   3.0460   6.2140   2.6990 3.971000 4.070000 
1 1 1   36    6   43 o   6.9510   2.1110   7.5360   3.1250   6.3660   2.8400 1.170000 4.223000 
1 1 1   36    6   44 o   9.4150   2.1480   7.5930   3.0350   11.240   3.0400 -3.643000 4.296000 
1 1 1   36    6   45 o   11.790   2.0010   15.610   2.4830   7.9580   3.1390 7.656000 4.002000 
1 1 1   36    6   46 o   12.700   2.3210   12.950   3.1180   12.460   3.4400 0.4885000 4.643000 
1 1 1   36    6   47 o   13.170   2.4000   13.870   3.0310   12.460   3.7220 1.413000 4.800000 
1 1 1   36    6   48 o   17.160   1.4520   17.190   2.0290   17.130   2.0770 0.5381000E-01 2.904000 
1 1 1   36    6   49 o   7.8230   2.0340   9.6990   3.0530   5.9470   2.6900 3.752000 4.069000 
1 1 1   36    6   50 o   14.270   1.7420   16.020   2.1360   12.520   2.7510 3.500000 3.483000 
1 1 1   36    7    0 o   34.400   1.1570   34.400   1.1570   34.400   1.1570 0.000000 0.000000 
1 1 1   36    7    1 o   33.710   0.8262   33.040   1.1680   34.380   1.1690 -1.339000 1.652000 
1 1 1   36    7    2 o   34.930   0.8052   35.620   1.1480   34.250   1.1290 1.376000 1.610000 
1 1 1   36    7    3 o   46.810   0.6273   46.980   0.8782   46.640   0.8959 0.3340000 1.255000 
1 1 1   36    7    4 o   40.500   0.7169   39.680   1.0100   41.320   1.0170 -1.633000 1.434000 
1 1 1   36    7    5 o   77.370   0.5324   76.190   0.7453   78.550   0.7606 -2.355000 1.065000 
1 1 1   36    7    6 o   40.030   0.7262   40.900   1.0160   39.160   1.0380 1.736000 1.452000 
1 1 1   36    7    7 f   64.200   0.5500   63.920   0.7708   64.480   0.7848 -0.5525000 1.100000 
1 1 1   36    7    8 o   83.550   0.5361   83.400   0.7624   83.710   0.7539 -0.3075000 1.072000 
1 1 1   36    7    9 o   50.620   0.6157   50.750   0.8678   50.500   0.8737 0.2508000 1.231000 
1 1 1   36    7   10 o   54.630   0.5682   55.840   0.7774   53.420   0.8288 2.421000 1.136000 
1 1 1   36    7   11 o   69.060   0.5318   68.720   0.7460   69.400   0.7580 -0.6779000 1.064000 
1 1 1   36    7   12 f   45.070   0.6394   46.070   0.8809   44.070   0.9269 2.007000 1.279000 
1 1 1   36    7   13 f   45.370   0.6407   44.810   0.9221   45.940   0.8896 -1.123000 1.281000 
1 1 1   36    7   14 o   79.280   0.5308   79.850   0.7605   78.700   0.7406 1.154000 1.062000 
1 1 1   36    7   15 o   10.690   2.2120   10.440   3.1560   10.950   3.0990 -0.5113000 4.424000 
1 1 1   36    7   16 o   39.280   0.6931   38.100   1.0170   40.470   0.9414 -2.372000 1.386000 
1 1 1   36    7   17 o   63.960   0.5386   63.510   0.7618   64.400   0.7616 -0.8875000 1.077000 
1 1 1   36    7   18 o  102.000   0.5602  102.100   0.7906  102.000   0.7938 0.1103000 1.120000 
1 1 1   36    7   19 o  101.600   0.5647  101.300   0.7999  101.900   0.7974 -0.5972000 1.129000 
1 1 1   36    7   20 o   54.810   0.5590   55.220   0.7748   54.410   0.8058 0.8058000 1.118000 
1 1 1   36    7   21 o   19.310   1.3680   19.510   1.8830   19.120   1.9850 0.3846000 2.736000 
1 1 1   36    7   22 o   25.700   1.0460   27.010   1.3890   24.390   1.5640 2.624000 2.092000 
1 1 1   36    7   23 o   28.630   0.9380   29.570   1.2780   27.680   1.3730 1.887000 1.876000 
1 1 1   36    7   24 o   46.990   0.6314   47.140   0.8859   46.830   0.9000 0.3148000 1.263000 
1 1 1   36    7   25 o   88.850   0.5488   88.640   0.7769   89.050   0.7752 -0.4093000 1.098000 
1 1 1   36    7   26 o   45.300   0.6632   45.110   0.9281   45.490   0.9476 -0.3820000 1.326000 
1 1 1   36    7   27 o   80.000   0.5526   80.520   0.7799   79.480   0.7832 1.048000 1.105000 
1 1 1   36    7   28 o   78.160   0.5518   78.380   0.7830   77.940   0.7776 0.4431000 1.104000 
1 1 1   36    7   29 o   9.4160   2.3170   8.8110   3.2570   10.020   3.2970 -1.210000 4.634000 
1 1 1   36    7   30 o   40.050   0.8479   39.020   1.3240   41.090   1.0590 -2.075000 1.696000 
1 1 1   36    7   31 o   6.4370   2.0290   7.3190   3.0900   5.5550   2.6320 1.763000 4.059000 
1 1 1   36    7   32 o   45.160   0.6868   44.530   0.9765   45.790   0.9659 -1.257000 1.374000 
1 1 1   36    7   33 o   41.520   0.7190   41.720   1.0070   41.320   1.0270 0.3995000 1.438000 
1 1 1   36    7   34 f   31.400   0.9121   32.710   1.2730   30.090   1.3070 2.617000 1.824000 
1 1 1   36    7   35 o   30.060   1.0760   30.620   1.4920   29.500   1.5500 1.123000 2.151000 
1 1 1   36    7   36 o   50.320   0.6836   48.930   0.8949   51.710   1.0340 -2.774000 1.367000 
1 1 1   36    7   37 o   31.920   0.8608   33.720   1.1580   30.120   1.2740 3.607000 1.722000 
1 1 1   36    7   38 o   26.960   0.9339   26.770   1.3670   27.140   1.2720 -0.3786000 1.868000 
1 1 1   36    7   39 f   18.150   1.3770   17.910   2.0150   18.390   1.8770 -0.4793000 2.754000 
1 1 1   36    7   40 o   13.220   2.1360   13.760   2.6650   12.670   3.3390 1.097000 4.272000 
1 1 1   36    7   41 o   19.230   1.6500   15.690   2.6880   22.780   1.9140 -7.085000 3.299000 
1 1 1   36    7   42 o   17.400   1.4610   18.710   1.8080   16.100   2.2960 2.603000 2.922000 
1 1 1   36    7   43 o   9.7210   2.0360   7.0730   2.9140   12.370   2.8440 -5.295000 4.071000 
1 1 1   36    7   44 o   22.340   1.1430   23.360   1.5570   21.310   1.6730 2.055000 2.285000 
1 1 1   36    7   45 o   9.9300   2.2400   10.410   3.1910   9.4500   3.1460 0.9601000 4.481000 
1 1 1   36    7   46 o   16.500   2.0340   13.010   3.4080   20.000   2.2210 -6.994000 4.067000 
1 1 1   36    7   47 o   11.340   2.1980   12.580   3.0110   10.110   3.2020 2.470000 4.395000 
1 1 1   36    7   48 o   10.390   2.1330   11.720   2.8920   9.0570   3.1350 2.665000 4.265000 
1 1 1   36    7   49 o   10.240   2.3510   10.670   3.5040   9.8200   3.1360 0.8493000 4.703000 
1 1 1   36    7   50 o   5.4600   1.8250   5.4310   2.6100   5.4880   2.5520 -0.5720000E-01 3.650000 
1 1 1   36    8    0 o   18.480   1.9700   18.480   1.9700   18.480   1.9700 0.000000 0.000000 
1 1 1   36    8    1 o   22.900   1.1780   22.020   1.6690   23.780   1.6620 -1.761000 2.355000 
1 1 1   36    8    2 o   8.7700   2.2110   7.0100   3.0320   10.530   3.2190 -3.519000 4.422000 
1 1 1   36    8    3 f   70.870   0.5400   70.880   0.7659   70.850   0.7616 0.3474000E-01 1.080000 
1 1 1   36    8    4 o   52.250   0.5971   51.960   0.8515   52.550   0.8375 -0.5877000 1.194000 
1 1 1   36    8    5 o   21.380   1.2660   22.410   1.6240   20.350   1.9420 2.056000 2.531000 
1 1 1   36    8    6 o   28.340   0.9436   27.350   1.3810   29.340   1.2860 -1.987000 1.887000 
1 1 1   36    8    7 o   54.890   0.5852   55.020   0.8161   54.750   0.8389 0.2726000 1.170000 
1 1 1   36    8    8 o   37.400   0.7205   37.250   1.0020   37.560   1.0350 -0.3104000 1.441000 
1 1 1   36    8    9 o   42.920   0.6633   43.000   0.9392   42.850   0.9369 0.1469000 1.327000 
1 1 1   36    8   10 o   40.390   0.7084   41.660   0.9647   39.110   1.0380 2.554000 1.417000 
1 1 1   36    8   11 o   19.290   1.3870   16.940   2.1470   21.630   1.7560 -4.686000 2.774000 
1 1 1   36    8   12 o   72.370   0.6127   72.750   0.8736   71.990   0.8592 0.7630000 1.225000 
1 1 1   36    8   13 o   12.690   2.0620   13.210   2.8090   12.170   3.0190 1.037000 4.124000 
1 1 1   36    8   14 o   47.300   0.6751   49.340   1.0050   45.250   0.9014 4.088000 1.350000 
1 1 1   36    8   15 o   42.790   0.6498   43.500   0.9042   42.080   0.9335 1.415000 1.300000 
1 1 1   36    8   16 o   36.200   0.7292   36.390   1.0350   36.010   1.0280 0.3759000 1.458000 
1 1 1   36    8   17 o   51.570   0.6259   51.850   0.8252   51.290   0.9412 0.5566000 1.252000 
1 1 1   36    8   18 o  124.500   0.6302  124.300   0.8920  124.700   0.8906 -0.4688000 1.260000 
1 1 1   36    8   19 o   57.020   0.5627   57.360   0.7879   56.680   0.8036 0.6829000 1.125000 
1 1 1   36    8   20 o   33.550   0.7997   34.080   1.1280   33.020   1.1340 1.053000 1.599000 
1 1 1   36    8   21 o   28.220   0.9541   27.710   1.3470   28.730   1.3520 -1.018000 1.908000 
1 1 1   36    8   22 o   40.330   0.7068   39.820   1.0100   40.840   0.9892 -1.022000 1.414000 
1 1 1   36    8   23 f   17.510   1.4850   17.390   2.0900   17.640   2.1090 -0.2457000 2.970000 
1 1 1   36    8   24 o   60.680   0.5571   60.270   0.7876   61.090   0.7880 -0.8243000 1.114000 
1 1 1   36    8   25 o   88.320   0.5489   88.110   0.7811   88.540   0.7713 -0.4329000 1.098000 
1 1 1   36    8   26 o   68.280   0.5515   68.660   0.7830   67.890   0.7767 0.7609000 1.103000 
1 1 1   36    8   27 o   88.220   0.5555   88.960   0.7906   87.480   0.7806 1.480000 1.111000 
1 1 1   36    8   28 o   82.230   0.5545   81.900   0.7864   82.560   0.7820 -0.6582000 1.109000 
1 1 1   36    8   29 o   8.9400   2.3030   9.9840   3.3410   7.8950   3.1700 2.089000 4.605000 
1 1 1   36    8   30 o   48.840   0.6585   48.090   0.9302   49.580   0.9323 -1.490000 1.317000 
1 1 1   36    8   31 o   5.7810   1.9060   5.5750   2.6330   5.9860   2.7570 -0.4112000 3.812000 
1 1 1   36    8   32 o   9.6210   2.3320   10.420   3.2810   8.8250   3.3140 1.592000 4.663000 
1 1 1   36    8   33 o   35.850   0.8206   36.110   1.1480   35.590   1.1730 0.5148000 1.641000 
1 1 1   36    8   34 o   30.150   0.9507   28.970   1.4150   31.320   1.2700 -2.356000 1.901000 
1 1 1   36    8   35 o   35.790   0.8304   34.230   1.2190   37.340   1.1280 -3.108000 1.661000 
1 1 1   36    8   36 o   20.950   1.2570   21.840   1.7820   20.060   1.7720 1.781000 2.513000 
1 1 1   36    8   37 o   19.370   1.3270   18.780   2.0050   19.970   1.7400 -1.196000 2.655000 
1 1 1   36    8   38 o   12.800   2.0720   12.590   2.8820   13.010   2.9770 -0.4226000 4.143000 
1 1 1   36    8   39 o   8.6280   2.2880   8.2150   3.1640   9.0410   3.3060 -0.8263000 4.576000 
1 1 1   36    8   40 o   8.7850   2.2670   9.3500   3.1600   8.2200   3.2530 1.130000 4.535000 
1 1 1   36    8   41 o   27.140   0.9830   26.680   1.3720   27.600   1.4080 -0.9125000 1.966000 
1 1 1   36    8   42 o   20.910   1.3680   18.700   2.0360   23.120   1.8280 -4.425000 2.736000 
1 1 1   36    8   43 o   6.5620   1.9880   5.5780   2.5800   7.5460   3.0240 -1.969000 3.975000 
1 1 1   36    8   44 o   13.530   1.9190   13.560   2.7960   13.490   2.6300 0.7017000E-01 3.838000 
1 1 1   36    8   45 o   8.0130   2.1980   8.7390   3.2180   7.2870   2.9930 1.452000 4.395000 
1 1 1   36    8   46 o   19.700   1.4910   17.780   2.3920   21.620   1.7790 -3.844000 2.981000 
1 1 1   36    8   47 o   9.0930   2.3820   8.9790   3.5480   9.2060   3.1790 -0.2267000 4.764000 
1 1 1   36    8   48 o   10.260   2.3570   11.060   3.5040   9.4590   3.1520 1.603000 4.713000 
1 1 1   36    8   49 o   13.240   2.1720   11.950   3.5130   14.540   2.5540 -2.596000 4.344000 
1 1 1   36    8   50 o   11.530   2.1640   10.240   3.2600   12.820   2.8480 -2.576000 4.329000 
1 1 1   36    9    0 o   23.650   1.5920   23.650   1.5920   23.650   1.5920 0.000000 0.000000 
1 1 1   36    9    1 o   45.920   0.6513   47.010   0.9073   44.830   0.9347 2.181000 1.303000 
1 1 1   36    9    2 o   13.610   2.0090   12.480   3.0280   14.750   2.6400 -2.271000 4.017000 
1 1 1   36    9    3 o   45.030   0.6802   44.790   0.9723   45.270   0.9514 -0.4791000 1.360000 
1 1 1   36    9    4 o   31.320   0.8775   30.550   1.2990   32.080   1.1800 -1.529000 1.755000 
1 1 1   36    9    5 o   42.130   0.6845   42.180   0.9813   42.080   0.9544 0.1024000 1.369000 
1 1 1   36    9    6 f   29.030   0.8884   28.800   1.2960   29.250   1.2160 -0.4483000 1.777000 
1 1 1   36    9    7 o   42.730   0.6740   42.250   0.9414   43.210   0.9649 -0.9600000 1.348000 
1 1 1   36    9    8 o   26.060   1.0110   25.920   1.3950   26.210   1.4640 -0.2897000 2.022000 
1 1 1   36    9    9 o   64.580   0.5391   65.200   0.7533   63.960   0.7713 1.240000 1.078000 
1 1 1   36    9   10 o   68.070   0.5402   69.270   0.7650   66.860   0.7629 2.407000 1.080000 
1 1 1   36    9   11 o   35.980   0.7705   35.580   1.1250   36.390   1.0540 -0.8141000 1.541000 
1 1 1   36    9   12 f   21.350   1.4620   22.010   2.0240   20.690   2.1090 1.318000 2.923000 
1 1 1   36    9   13 o   31.710   0.8505   30.770   1.2170   32.660   1.1890 -1.895000 1.701000 
1 1 1   36    9   14 o   46.990   0.6096   47.380   0.8399   46.610   0.8838 0.7647000 1.219000 
1 1 1   36    9   15 o   45.250   0.6249   45.530   0.8844   44.970   0.8830 0.5559000 1.250000 
1 1 1   36    9   16 o   33.150   0.7886   33.570   1.0900   32.720   1.1400 0.8549000 1.577000 
1 1 1   36    9   17 o   45.020   0.6229   45.700   0.8540   44.350   0.9071 1.352000 1.246000 
1 1 1   36    9   18 o   98.950   0.5565   99.230   0.7910   98.660   0.7830 0.5672000 1.113000 
1 1 1   36    9   19 o   32.150   0.8112   31.810   1.1410   32.490   1.1540 -0.6895000 1.622000 
1 1 1   36    9   20 f   34.760   0.8497   34.400   1.1090   35.110   1.2880 -0.7126000 1.699000 
1 1 1   36    9   21 o   46.470   0.6271   45.800   0.8810   47.140   0.8926 -1.344000 1.254000 
1 1 1   36    9   22 o   68.020   0.5426   68.050   0.7670   67.980   0.7677 0.7747000E-01 1.085000 
1 1 1   36    9   23 o   7.3230   2.1340   7.1590   2.9880   7.4860   3.0470 -0.3268000 4.268000 
1 1 1   36    9   24 o   29.310   0.9220   28.930   1.2930   29.680   1.3140 -0.7474000 1.844000 
1 1 1   36    9   25 o   85.390   0.5474   85.490   0.7760   85.300   0.7721 0.1916000 1.095000 
1 1 1   36    9   26 o   71.710   0.5498   71.590   0.7827   71.830   0.7722 -0.2395000 1.100000 
1 1 1   36    9   27 o   24.750   1.1440   25.710   1.5580   23.790   1.6740 1.923000 2.287000 
1 1 1   36    9   28 o   60.560   0.5814   60.200   0.8276   60.930   0.8169 -0.7297000 1.163000 
1 1 1   36    9   29 o   37.070   0.7947   37.710   1.1100   36.420   1.1380 1.289000 1.589000 
1 1 1   36    9   30 o   51.160   0.6388   50.770   0.9067   51.550   0.9001 -0.7756000 1.278000 
1 1 1   36    9   31 o   29.790   0.9524   30.700   1.3070   28.870   1.3860 1.826000 1.905000 
1 1 1   36    9   32 o   27.690   1.0310   29.400   1.3980   25.980   1.5150 3.423000 2.062000 
1 1 1   36    9   33 o   8.7520   2.2290   10.330   3.3270   7.1730   2.9660 3.158000 4.457000 
1 1 1   36    9   34 o   32.210   0.8891   32.730   1.2250   31.680   1.2890 1.055000 1.778000 
1 1 1   36    9   35 o   38.960   0.8681   39.410   1.1610   38.520   1.2910 0.8906000 1.736000 
1 1 1   36    9   36 o   41.110   0.7180   41.620   1.0000   40.590   1.0300 1.037000 1.436000 
1 1 1   36    9   37 o   9.3410   2.2930  10.0000   3.2160   8.6780   3.2690 1.325000 4.585000 
1 1 1   36    9   38 o   33.020   0.8528   34.260   1.1500   31.770   1.2590 2.491000 1.706000 
1 1 1   36    9   39 o   5.6160   1.8890   4.6300   2.2630   6.6020   3.0240 -1.972000 3.777000 
1 1 1   36    9   40 o   37.060   0.7474   36.530   1.0620   37.590   1.0520 -1.061000 1.495000 
1 1 1   36    9   41 o   16.590   1.6160   16.290   2.2770   16.900   2.2950 -0.6096000 3.233000 
1 1 1   36    9   42 o   12.590   1.9470   11.640   2.8480   13.550   2.6570 -1.911000 3.895000 
1 1 1   36    9   43 o   10.710   2.0860   12.340   2.7360   9.0910   3.1490 3.244000 4.172000 
1 1 1   36    9   44 o   7.9550   2.2960   8.5920   3.4870   7.3170   2.9890 1.275000 4.593000 
1 1 1   36    9   45 o   6.7990   2.1870   7.4560   3.2510   6.1430   2.9250 1.314000 4.373000 
1 1 1   36    9   46 o   12.560   2.4850   18.620   3.9710   6.5070   2.9870 12.11000 4.969000 
1 1 1   36    9   47 o   16.550   2.2320   18.950   3.2370   14.160   3.0750 4.797000 4.465000 
1 1 1   36    9   48 o   9.8670   2.1830   11.860   3.0980   7.8710   3.0780 3.992000 4.367000 
1 1 1   36    9   49 o   8.8190   2.2700   9.4120   3.2860   8.2260   3.1330 1.185000 4.540000 
1 1 1   36    9   50 o   7.3050   2.1380   6.6440   2.9240   7.9670   3.1190 -1.323000 4.275000 
1 1 1   36   10    0 o   48.400   0.9096   48.400   0.9096   48.400   0.9096 0.000000 0.000000 
1 1 1   36   10    1 o   27.450   0.9899   26.610   1.4510   28.290   1.3470 -1.678000 1.980000 
1 1 1   36   10    2 o   32.270   0.8372   32.480   1.1760   32.060   1.1920 0.4242000 1.674000 
1 1 1   36   10    3 o   61.750   0.5633   60.760   0.7925   62.740   0.8006 -1.982000 1.127000 
1 1 1   36   10    4 o   15.500   1.8020   16.470   2.3090   14.530   2.7670 1.943000 3.604000 
1 1 1   36   10    5 o   12.870   1.9920   17.050   2.3040   8.6980   3.2510 8.353000 3.984000 
1 1 1   36   10    6 o   29.330   0.9242   29.550   1.2940   29.100   1.3190 0.4496000 1.848000 
1 1 1   36   10    7 o   30.080   0.8988   30.640   1.2930   29.510   1.2490 1.136000 1.798000 
1 1 1   36   10    8 o   57.130   0.5772   57.270   0.8161   56.990   0.8165 0.2819000 1.154000 
1 1 1   36   10    9 o  113.300   0.5991  113.400   0.8461  113.100   0.8483 0.2878000 1.198000 
1 1 1   36   10   10 o   56.680   0.5633   57.870   0.7961   55.480   0.7973 2.386000 1.127000 
1 1 1   36   10   11 o   43.780   0.7766   44.240   1.0910   43.320   1.1060 0.9276000 1.553000 
1 1 1   36   10   12 o   17.440   1.5510   18.470   2.0460   16.400   2.3320 2.061000 3.102000 
1 1 1   36   10   13 o   47.300   0.6274   48.120   0.8767   46.480   0.8976 1.639000 1.255000 
1 1 1   36   10   14 o   12.990   1.9980   11.660   3.0830   14.320   2.5440 -2.658000 3.997000 
1 1 1   36   10   15 o   29.530   0.9163   29.710   1.2780   29.340   1.3140 0.3768000 1.833000 
1 1 1   36   10   16 o   59.610   0.5505   58.800   0.7776   60.420   0.7795 -1.626000 1.101000 
1 1 1   36   10   17 o   13.610   2.1890   11.060   3.4720   16.160   2.6660 -5.100000 4.377000 
1 1 1   36   10   18 o   61.180   0.5863   61.620   0.8681   60.730   0.7882 0.8848000 1.173000 
1 1 1   36   10   19 o   39.520   0.7114   39.940   1.0110   39.110   1.0010 0.8326000 1.423000 
1 1 1   36   10   20 o   56.960   0.5521   57.520   0.7608   56.400   0.8002 1.118000 1.104000 
1 1 1   36   10   21 o   43.860   0.6424   44.030   0.9035   43.690   0.9133 0.3369000 1.285000 
1 1 1   36   10   22 o   62.600   0.5519   62.620   0.7652   62.570   0.7956 0.4400000E-01 1.104000 
1 1 1   36   10   23 o   22.640   1.2060   20.880   1.8360   24.410   1.5630 -3.530000 2.411000 
1 1 1   36   10   24 o   40.510   0.6980   39.420   1.0050   41.600   0.9690 -2.181000 1.396000 
1 1 1   36   10   25 o   73.340   0.5415   73.510   0.7605   73.180   0.7709 0.3305000 1.083000 
1 1 1   36   10   26 o   7.3470   2.1680   7.5850   3.1100   7.1090   3.0220 0.4767000 4.337000 
1 1 1   36   10   27 o   26.730   1.0350   26.710   1.4440   26.740   1.4830 -0.3224000E-01 2.070000 
1 1 1   36   10   28 o   64.150   0.5684   63.910   0.8050   64.400   0.8027 -0.4830000 1.137000 
1 1 1   36   10   29 o   81.130   0.5535   80.860   0.7753   81.400   0.7903 -0.5430000 1.107000 
1 1 1   36   10   30 o   48.290   0.6423   48.150   0.9386   48.420   0.8769 -0.2699000 1.285000 
1 1 1   36   10   31 o   34.560   0.8192   34.510   1.1930   34.610   1.1230 -0.9490000E-01 1.638000 
1 1 1   36   10   32 o   21.630   1.3120   22.900   1.7110   20.360   1.9890 2.547000 2.623000 
1 1 1   36   10   33 o   22.350   1.2470   23.030   1.6780   21.680   1.8440 1.342000 2.493000 
1 1 1   36   10   34 o   34.450   0.9902   32.690   1.2690   36.220   1.5210 -3.524000 1.980000 
1 1 1   36   10   35 o   44.030   0.7477   43.460   0.9698   44.600   1.1380 -1.139000 1.495000 
1 1 1   36   10   36 o   13.260   2.0830   13.840   2.8140   12.690   3.0720 1.142000 4.166000 
1 1 1   36   10   37 o   10.640   2.2630   10.310   3.1820   10.960   3.2190 -0.6485000 4.526000 
1 1 1   36   10   38 o   29.790   0.9220   29.220   1.2680   30.360   1.3380 -1.141000 1.844000 
1 1 1   36   10   39 o   15.630   1.9650   15.390   2.5950   15.870   2.9520 -0.4773000 3.931000 
1 1 1   36   10   40 o   37.370   0.7352   38.030   1.0060   36.710   1.0720 1.319000 1.470000 
1 1 1   36   10   41 o   8.0310   2.2560   9.7070   3.5150   6.3550   2.8300 3.352000 4.512000 
1 1 1   36   10   42 o   7.3270   1.9470   4.6660   2.3360   9.9870   3.1140 -5.321000 3.893000 
1 1 1   36   10   43 o   9.4940   2.2180   7.3850   3.2450   11.600   3.0250 -4.220000 4.436000 
1 1 1   36   10   44 o   23.280   1.2780   24.620   1.9490   21.940   1.6550 2.672000 2.557000 
1 1 1   36   10   45 o   13.770   2.2110   12.610   3.2260   14.940   3.0230 -2.329000 4.421000 
1 1 1   36   10   46 o   29.190   1.0910   29.000   1.5070   29.380   1.5790 -0.3810000 2.183000 
1 1 1   36   10   47 o   19.000   1.4350   19.570   2.0350   18.430   2.0230 1.138000 2.869000 
1 1 1   36   10   48 o   12.440   2.1040   12.590   3.0650   12.280   2.8820 0.3153000 4.207000 
1 1 1   36   10   49 o   7.3630   2.0510   9.4840   3.2620   5.2420   2.4880 4.242000 4.103000 
1 1 1   36   10   50 o   19.820   1.3500   20.670   1.8860   18.980   1.9320 1.694000 2.700000 
1 1 1   36   11    0 o   46.030   0.9122   46.030   0.9122   46.030   0.9122 0.000000 0.000000 
1 1 1   36   11    1 o   84.440   0.5485   83.760   0.7715   85.130   0.7798 -1.364000 1.097000 
1 1 1   36   11    2 o   38.420   0.7615   38.200   1.0900   38.630   1.0630 -0.4338000 1.523000 
1 1 1   36   11    3 o   28.960   0.9184   28.310   1.3350   29.620   1.2610 -1.304000 1.837000 
1 1 1   36   11    4 o   48.100   0.6302   48.310   0.8852   47.890   0.8973 0.4188000 1.260000 
1 1 1   36   11    5 o   26.600   0.9997   26.380   1.4170   26.820   1.4110 -0.4383000 1.999000 
1 1 1   36   11    6 o   11.060   2.2570   11.860   3.0770   10.260   3.3020 1.600000 4.513000 
1 1 1   36   11    7 o   93.800   0.5543   93.730   0.7779   93.880   0.7899 -0.1552000 1.109000 
1 1 1   36   11    8 o   19.150   1.3690   19.780   1.8290   18.520   2.0360 1.260000 2.737000 
1 1 1   36   11    9 o   69.170   0.5388   68.990   0.7499   69.360   0.7740 -0.3736000 1.078000 
1 1 1   36   11   10 o   17.900   1.5000   18.570   2.0110   17.240   2.2250 1.336000 3.000000 
1 1 1   36   11   11 o   51.440   0.5868   51.960   0.8236   50.910   0.8361 1.042000 1.174000 
1 1 1   36   11   12 o   7.8790   2.1210   9.4040   3.1900   6.3540   2.7970 3.050000 4.243000 
1 1 1   36   11   13 o   23.160   1.1420   22.320   1.7350   24.000   1.4860 -1.682000 2.284000 
1 1 1   36   11   14 o   23.570   1.3160   23.730   1.8580   23.420   1.8650 0.3039000 2.632000 
1 1 1   36   11   15 o   29.330   0.9174   29.650   1.2790   29.010   1.3150 0.6428000 1.835000 
1 1 1   36   11   16 o   52.290   0.6271   50.970   0.9614   53.600   0.8054 -2.632000 1.254000 
1 1 1   36   11   17 o   63.620   0.5407   63.450   0.7605   63.790   0.7687 -0.3370000 1.081000 
1 1 1   36   11   18 o   27.290   0.9634   28.340   1.3110   26.230   1.4120 2.104000 1.927000 
1 1 1   36   11   19 f   9.8380   2.2240   8.9720   3.1830   10.700   3.1060 -1.731000 4.447000 
1 1 1   36   11   20 o   51.220   0.5901   50.860   0.8184   51.590   0.8502 -0.7262000 1.180000 
1 1 1   36   11   21 o   35.990   0.7478   35.730   1.0280   36.250   1.0860 -0.5257000 1.496000 
1 1 1   36   11   22 o   29.300   0.9308   29.590   1.2800   29.000   1.3510 0.5822000 1.862000 
1 1 1   36   11   23 o   36.330   0.7683   36.760   1.0640   35.900   1.1090 0.8521000 1.537000 
1 1 1   36   11   24 o   41.350   0.7140   41.490   1.0140   41.210   1.0050 0.2832000 1.428000 
1 1 1   36   11   25 o   69.220   0.5539   69.990   0.7819   68.450   0.7848 1.541000 1.108000 
1 1 1   36   11   26 o   27.100   0.9939   26.840   1.4920   27.370   1.3140 -0.5288000 1.988000 
1 1 1   36   11   27 o   25.320   1.0860   24.870   1.6140   25.770   1.4530 -0.9010000 2.171000 
1 1 1   36   11   28 o   26.790   1.1270   25.720   1.8240   27.850   1.3260 -2.130000 2.255000 
1 1 1   36   11   29 o   92.050   0.5681   91.880   0.8043   92.210   0.8026 -0.3297000 1.136000 
1 1 1   36   11   30 o   33.290   0.9038   33.990   1.2170   32.590   1.3360 1.397000 1.808000 
1 1 1   36   11   31 o   43.310   0.7272   44.110   0.9746   42.500   1.0790 1.614000 1.454000 
1 1 1   36   11   32 o   49.040   0.6549   48.660   0.8994   49.430   0.9521 -0.7735000 1.310000 
1 1 1   36   11   33 o   30.830   0.9532   32.020   1.2920   29.630   1.4010 2.389000 1.906000 
1 1 1   36   11   34 o   54.370   0.6813   56.590   0.8802   52.140   1.0400 4.448000 1.363000 
1 1 1   36   11   35 o   49.450   0.6355   49.180   0.8880   49.710   0.9094 -0.5276000 1.271000 
1 1 1   36   11   36 o   35.200   0.8026   35.400   1.0990   35.000   1.1710 0.3967000 1.605000 
1 1 1   36   11   37 o   6.1220   1.9300   5.0770   2.4150   7.1670   3.0100 -2.090000 3.859000 
1 1 1   36   11   38 o   5.2450   1.8010   4.6500   2.3260   5.8400   2.7500 -1.190000 3.601000 
1 1 1   36   11   39 o   8.5570   2.4360   8.6650   3.5160   8.4490   3.3720 0.2160000 4.871000 
1 1 1   36   11   40 o   19.330   1.5630   20.810   2.3360   17.850   2.0780 2.955000 3.126000 
1 1 1   36   11   41 o   19.300   1.6380   18.770   2.6910   19.820   1.8690 -1.047000 3.276000 
1 1 1   36   11   42 o   13.160   1.8990   8.7210   3.2330   17.590   1.9950 -8.873000 3.798000 
1 1 1   36   11   43 f   12.530   2.1240   10.680   3.3540   14.370   2.6060 -3.686000 4.248000 
1 1 1   36   11   44 o   13.270   2.1000   12.890   3.1250   13.660   2.8060 -0.7759000 4.200000 
1 1 1   36   11   45 o   26.470   1.3150   23.720   2.2800   29.220   1.3100 -5.499000 2.629000 
1 1 1   36   11   46 f   14.740   1.9810   18.560   2.3500   10.910   3.1890 7.652000 3.962000 
1 1 1   36   11   47 o   12.050   2.0900   15.030   2.7080   9.0690   3.1840 5.960000 4.180000 
1 1 1   36   11   48 o   9.2840   2.3030   9.8410   3.3520   8.7270   3.1580 1.114000 4.605000 
1 1 1   36   11   49 o   7.1920   2.1090   8.5230   3.2510   5.8610   2.6880 2.662000 4.218000 
1 1 1   36   12    0 o   40.420   1.2350   40.420   1.2350   40.420   1.2350 0.000000 0.000000 
1 1 1   36   12    1 o  107.600   0.5862  107.500   0.8340  107.600   0.8240 -0.3866000E-01 1.172000 
1 1 1   36   12    2 o   37.460   0.7536   37.500   1.0450   37.420   1.0860 0.8035000E-01 1.507000 
1 1 1   36   12    3 f   46.460   0.6614   47.040   0.9371   45.870   0.9335 1.166000 1.323000 
1 1 1   36   12    4 o   62.830   0.5534   63.950   0.7794   61.720   0.7859 2.229000 1.107000 
1 1 1   36   12    5 o   18.210   1.4910   18.860   2.0830   17.560   2.1320 1.301000 2.981000 
1 1 1   36   12    6 o   27.650   0.9587   27.080   1.3990   28.230   1.3110 -1.146000 1.917000 
1 1 1   36   12    7 o   52.420   0.6030   53.320   0.8558   51.530   0.8497 1.791000 1.206000 
1 1 1   36   12    8 o   45.980   0.6461   46.410   0.9210   45.560   0.9065 0.8476000 1.292000 
1 1 1   36   12    9 o   75.840   0.5266   75.750   0.7494   75.930   0.7399 -0.1842000 1.053000 
1 1 1   36   12   10 f   58.990   0.5587   58.520   0.7998   59.470   0.7802 -0.9529000 1.117000 
1 1 1   36   12   11 o   14.440   1.8410   14.480   2.6310   14.390   2.5750 0.8786000E-01 3.682000 
1 1 1   36   12   12 o   7.9240   2.0700   5.7070   2.6460   10.140   3.1850 -4.435000 4.140000 
1 1 1   36   12   13 o   19.320   1.3580   18.870   1.9940   19.770   1.8450 -0.8956000 2.717000 
1 1 1   36   12   14 o   14.520   1.8800   14.190   2.7610   14.850   2.5520 -0.6592000 3.760000 
1 1 1   36   12   15 o   58.320   0.5501   59.290   0.7786   57.340   0.7773 1.949000 1.100000 
1 1 1   36   12   16 o   43.890   0.6391   43.200   0.9097   44.590   0.8980 -1.383000 1.278000 
1 1 1   36   12   17 o   55.680   0.5731   54.960   0.8217   56.410   0.7990 -1.455000 1.146000 
1 1 1   36   12   18 o   64.680   0.5401   64.480   0.7691   64.880   0.7586 -0.3965000 1.080000 
1 1 1   36   12   19 o   15.070   1.7810   13.590   2.7400   16.540   2.2760 -2.952000 3.562000 
1 1 1   36   12   20 o   19.850   1.2930   20.390   1.6960   19.310   1.9530 1.073000 2.587000 
1 1 1   36   12   21 o   21.790   1.2330   23.650   1.5730   19.930   1.8980 3.717000 2.465000 
1 1 1   36   12   22 o   12.270   2.0950   11.960   2.9180   12.580   3.0070 -0.6251000 4.190000 
1 1 1   36   12   23 o   48.110   0.6058   48.170   0.8921   48.060   0.8200 0.1053000 1.212000 
1 1 1   36   12   24 o   28.280   0.9523   28.540   1.3060   28.020   1.3860 0.5226000 1.905000 
1 1 1   36   12   25 f   39.550   0.7553   39.360   1.0350   39.740   1.1010 -0.3805000 1.511000 
1 1 1   36   12   26 o   45.040   0.6889   44.890   0.9515   45.180   0.9966 -0.2897000 1.378000 
1 1 1   36   12   27 o   35.270   0.8346   35.800   1.1570   34.750   1.2030 1.053000 1.669000 
1 1 1   36   12   28 o   33.090   1.1530   30.070   1.8180   36.120   1.4170 -6.045000 2.305000 
1 1 1   36   12   29 o   96.760   0.5744   96.070   0.8095   97.450   0.8150 -1.377000 1.149000 
1 1 1   36   12   30 o   22.300   1.3010   21.050   1.8720   23.540   1.8060 -2.487000 2.601000 
1 1 1   36   12   31 o   24.020   1.2150   23.950   1.6130   24.080   1.8190 -0.1289000 2.431000 
1 1 1   36   12   32 o   69.050   0.5700   69.000   0.7947   69.100   0.8174 -0.9603000E-01 1.140000 
1 1 1   36   12   33 o   26.130   1.4510   27.770   1.4210   24.500   2.5300 3.263000 2.902000 
1 1 1   36   12   34 o   63.800   0.6437   64.500   0.9907   63.100   0.8222 1.405000 1.287000 
1 1 1   36   12   35 o   39.700   0.8220   39.770   1.2760   39.620   1.0370 0.1556000 1.644000 
1 1 1   36   12   36 o   43.830   0.7723   42.540   1.2230   45.120   0.9436 -2.584000 1.545000 
1 1 1   36   12   37 o   15.640   1.9570   17.000   2.8600   14.280   2.6730 2.719000 3.914000 
1 1 1   36   12   38 f   19.280   1.9190   24.380   1.9620   14.180   3.2990 10.20000 3.839000 
1 1 1   36   12   39 o   11.290   2.1420   8.7230   3.3090   13.860   2.7190 -5.141000 4.283000 
1 1 1   36   12   40 o   8.4950   2.2400   6.9240   3.1490   10.070   3.1880 -3.142000 4.481000 
1 1 1   36   12   41 o   24.290   1.1230   26.810   1.5540   21.770   1.6220 5.037000 2.246000 
1 1 1   36   12   42 o   23.560   1.1660   24.160   1.7300   22.970   1.5650 1.187000 2.333000 
1 1 1   36   12   43 o   22.000   1.2330   20.090   1.9620   23.910   1.4960 -3.816000 2.467000 
1 1 1   36   12   44 o   7.7600   2.2500   8.1100   3.2800   7.4100   3.0810 0.6995000 4.501000 
1 1 1   36   12   45 o   10.370   2.4830   10.640   3.7660   10.100   3.2380 0.5445000 4.967000 
1 1 1   36   12   46 o   16.110   1.9280   14.970   3.1510   17.240   2.2210 -2.272000 3.855000 
1 1 1   36   12   47 o   10.530   2.3110   10.720   3.3440   10.340   3.1920 0.3772000 4.623000 
1 1 1   36   12   48 o   9.9110   2.3080   9.8150   3.2770   10.010   3.2510 -0.1905000 4.616000 
1 1 1   36   12   49 o   9.3650   2.2700   8.0190   3.2230   10.710   3.1970 -2.693000 4.540000 
1 1 1   36   13    0 o   44.710   0.9418   44.710   0.9418   44.710   0.9418 0.000000 0.000000 
1 1 1   36   13    1 o   94.190   0.5636   93.200   0.7948   95.170   0.7995 -1.972000 1.127000 
1 1 1   36   13    2 o   59.380   0.6304   58.660   0.8322   60.100   0.9471 -1.438000 1.261000 
1 1 1   36   13    3 o   61.660   0.7143   59.080   1.0870   64.240   0.9269 -5.165000 1.429000 
1 1 1   36   13    4 o   52.830   0.6449   52.840   0.9816   52.810   0.8367 0.2611000E-01 1.290000 
1 1 1   36   13    5 o   34.030   0.7978   32.540   1.1620   35.530   1.0930 -2.987000 1.596000 
1 1 1   36   13    6 o   25.810   1.0490   26.130   1.4320   25.490   1.5350 0.6444000 2.099000 
1 1 1   36   13    7 o   12.260   2.1140   14.110   2.6920   10.410   3.2600 3.696000 4.228000 
1 1 1   36   13    8 o   41.320   0.6818   41.220   0.9655   41.420   0.9629 -0.2007000 1.364000 
1 1 1   36   13    9 o   37.520   0.7447   38.290   1.0300   36.750   1.0750 1.546000 1.489000 
1 1 1   36   13   10 o   41.750   0.6829   41.480   0.9665   42.030   0.9650 -0.5496000 1.366000 
1 1 1   36   13   11 o   22.390   1.1460   21.590   1.6810   23.190   1.5580 -1.595000 2.292000 
1 1 1   36   13   12 o   31.160   0.8336   32.240   1.1710   30.080   1.1870 2.161000 1.667000 
1 1 1   36   13   13 o   12.050   2.2250   13.830   3.1490   10.280   3.1440 3.556000 4.450000 
1 1 1   36   13   14 o   71.030   0.6646   71.960   0.7613   70.090   1.0900 1.865000 1.329000 
1 1 1   36   13   15 o   31.910   0.8664   31.460   1.2450   32.360   1.2050 -0.9030000 1.733000 
1 1 1   36   13   16 o   43.820   0.6647   43.640   0.9750   44.000   0.9035 -0.3592000 1.329000 
1 1 1   36   13   17 o   29.770   0.9657   28.160   1.3450   31.370   1.3860 -3.208000 1.931000 
1 1 1   36   13   18 o   51.370   0.5973   50.400   0.8621   52.340   0.8271 -1.934000 1.195000 
1 1 1   36   13   19 o   40.190   0.6599   40.590   0.9356   39.780   0.9310 0.8076000 1.320000 
1 1 1   36   13   20 o   49.420   0.5803   49.360   0.8370   49.480   0.8041 -0.1223000 1.161000 
1 1 1   36   13   21 o   17.330   1.6540   19.970   1.8380   14.700   2.7500 5.262000 3.307000 
1 1 1   36   13   22 o   9.0300   2.3090   9.8560   3.3100   8.2040   3.2200 1.653000 4.618000 
1 1 1   36   13   23 o   33.780   0.8569   34.230   1.1390   33.330   1.2810 0.8931000 1.714000 
1 1 1   36   13   24 o   41.300   0.6998   41.860   0.9516   40.740   1.0260 1.115000 1.400000 
1 1 1   36   13   25 o   7.9970   2.2410   8.5330   3.2210   7.4610   3.1160 1.073000 4.481000 
1 1 1   36   13   26 o   36.590   0.8246   36.010   1.1310   37.170   1.2000 -1.162000 1.649000 
1 1 1   36   13   27 o   40.620   0.7545   42.750   0.9953   38.490   1.1340 4.258000 1.509000 
1 1 1   36   13   28 o   48.920   0.6706   49.160   0.9122   48.690   0.9832 0.4706000 1.341000 
1 1 1   36   13   29 f   83.020   0.5558   83.000   0.7779   83.040   0.7941 -0.3921000E-01 1.112000 
1 1 1   36   13   30 o   17.040   1.9700   15.800   3.2400   18.290   2.2430 -2.488000 3.941000 
1 1 1   36   13   31 o   11.900   2.3510   9.0830   3.6230   14.710   2.9970 -5.627000 4.702000 
1 1 1   36   13   32 o   45.070   0.8072   44.630   1.2420   45.510   1.0310 -0.8714000 1.614000 
1 1 1   36   13   33 o   52.780   0.7260   53.180   1.1240   52.380   0.9194 0.7994000 1.452000 
1 1 1   36   13   34 o   48.400   0.6717   48.650   0.9584   48.140   0.9414 0.5138000 1.343000 
1 1 1   36   13   35 o   29.960   0.9643   30.830   1.3970   29.080   1.3300 1.751000 1.929000 
1 1 1   36   13   36 o   19.370   1.4550   19.720   2.0780   19.030   2.0370 0.6943000 2.910000 
1 1 1   36   13   37 o   11.350   2.1490   14.460   2.8750   8.2380   3.1950 6.224000 4.298000 
1 1 1   36   13   38 o   23.390   1.4120   25.440   1.9250   21.340   2.0650 4.100000 2.823000 
1 1 1   36   13   39 o   28.790   1.0740   29.000   1.7020   28.580   1.3100 0.4258000 2.148000 
1 1 1   36   13   40 o   7.0750   2.0860   5.7430   2.6960   8.4070   3.1830 -2.664000 4.172000 
1 1 1   36   13   41 o   6.8480   1.8940   4.4560   2.2230   9.2410   3.0680 -4.785000 3.788000 
1 1 1   36   13   42 o   16.920   1.6400   14.390   2.7140   19.450   1.8420 -5.059000 3.280000 
1 1 1   36   13   43 o   12.480   2.0910   9.9520   3.3300   15.000   2.5280 -5.050000 4.181000 
1 1 1   36   13   44 o   14.990   1.9140   15.580   2.6100   14.410   2.7990 1.169000 3.827000 
1 1 1   36   13   45 o   7.3860   2.2560   7.5170   3.2000   7.2540   3.1810 0.2633000 4.512000 
1 1 1   36   13   46 o   20.600   1.3540   20.090   2.0520   21.110   1.7670 -1.021000 2.708000 
1 1 1   36   13   47 o   16.960   1.6160   16.570   2.4380   17.350   2.1230 -0.7767000 3.233000 
1 1 1   36   13   48 o   10.570   2.2100   8.5560   3.2730   12.590   2.9720 -4.036000 4.421000 
1 1 1   36   13   49 o   10.130   2.3290   10.680   3.3290   9.5750   3.2570 1.100000 4.657000 
1 1 1   36   14    0 o   94.720   0.7893   94.720   0.7893   94.720   0.7893 0.000000 0.000000 
1 1 1   36   14    1 o   88.680   0.5517   87.600   0.7813   89.760   0.7792 -2.166000 1.103000 
1 1 1   36   14    2 o   75.910   0.6315   76.500   0.8885   75.320   0.8976 1.172000 1.263000 
1 1 1   36   14    3 o   45.080   0.6446   44.950   0.9237   45.220   0.8992 -0.2684000 1.289000 
1 1 1   36   14    4 o   21.460   1.2600   20.230   1.8700   22.700   1.6900 -2.464000 2.521000 
1 1 1   36   14    5 o   26.220   1.0250   25.960   1.4270   26.470   1.4730 -0.5056000 2.051000 
1 1 1   36   14    6 o   21.980   1.2200   21.540   1.7160   22.420   1.7360 -0.8779000 2.440000 
1 1 1   36   14    7 o   23.320   1.1160   23.630   1.5270   23.000   1.6280 0.6359000 2.232000 
1 1 1   36   14    8 o   33.250   0.8221   33.580   1.1220   32.910   1.2020 0.6689000 1.644000 
1 1 1   36   14    9 o   55.380   0.5778   55.660   0.8114   55.100   0.8228 0.5566000 1.156000 
1 1 1   36   14   10 o   27.900   0.9262   27.890   1.2810   27.920   1.3380 -0.2939000E-01 1.852000 
1 1 1   36   14   11 o   29.770   0.9063   30.480   1.2410   29.070   1.3220 1.413000 1.813000 
1 1 1   36   14   12 o   50.720   0.7140   50.520   1.0200   50.920   1.0000 -0.3968000 1.428000 
1 1 1   36   14   13 o   50.950   0.8720   44.290   1.3200   57.620   1.1400 -13.33000 1.744000 
1 1 1   36   14   14 o  109.100   0.5650  109.800   0.8427  108.400   0.7529 1.400000 1.130000 
1 1 1   36   14   15 o   58.860   0.5467   59.230   0.8144   58.490   0.7295 0.7410000 1.093000 
1 1 1   36   14   16 o   47.940   0.8854   51.840   1.2460   44.040   1.2580 7.806000 1.771000 
1 1 1   36   14   17 o   34.870   0.7760   35.070   1.0610   34.660   1.1330 0.4045000 1.552000 
1 1 1   36   14   18 o   33.780   0.8358   34.120   1.1510   33.440   1.2120 0.6790000 1.672000 
1 1 1   36   14   19 o   38.200   0.7650   38.980   1.0450   37.420   1.1170 1.556000 1.530000 
1 1 1   36   14   20 o   54.880   0.5954   55.230   0.8013   54.520   0.8809 0.7107000 1.191000 
1 1 1   36   14   21 o   38.180   0.7559   37.890   1.0680   38.480   1.0700 -0.5886000 1.512000 
1 1 1   36   14   22 f   9.8350   2.3160   8.3860   3.2350   11.280   3.3150 -2.897000 4.632000 
1 1 1   36   14   23 o   27.050   1.0280   26.030   1.4560   28.070   1.4520 -2.047000 2.057000 
1 1 1   36   14   24 o   21.830   1.2760   19.900   1.8930   23.760   1.7100 -3.858000 2.551000 
1 1 1   36   14   25 o   30.850   1.0650   30.760   1.6260   30.950   1.3750 -0.1817000 2.129000 
1 1 1   36   14   26 o   30.630   1.0990   29.720   1.7210   31.550   1.3660 -1.824000 2.197000 
1 1 1   36   14   27 o   27.820   1.1760   26.460   1.8820   29.190   1.4120 -2.726000 2.353000 
1 1 1   36   14   28 o   61.880   0.6608   62.090   1.0270   61.670   0.8315 0.4180000 1.322000 
1 1 1   36   14   29 o   51.530   0.6613   51.580   0.9492   51.480   0.9211 0.1045000 1.323000 
1 1 1   36   14   30 o   13.060   2.2480   13.410   3.2110   12.700   3.1460 0.7150000 4.495000 
1 1 1   36   14   31 o   24.170   1.2810   22.900   1.9620   25.440   1.6480 -2.538000 2.562000 
1 1 1   36   14   32 o   10.920   2.3370   12.960   3.2600   8.8750   3.3500 4.086000 4.674000 
1 1 1   36   14   33 o   45.840   0.7765   44.950   1.0500   46.720   1.1440 -1.770000 1.553000 
1 1 1   36   14   34 o   61.620   0.6049   61.450   0.8769   61.800   0.8335 -0.3497000 1.210000 
1 1 1   36   14   35 o   12.880   2.2440   13.620   3.1890   12.130   3.1590 1.492000 4.489000 
1 1 1   36   14   36 o   8.3230   2.3000   9.5140   3.4600   7.1330   3.0310 2.381000 4.600000 
1 1 1   36   14   37 o   6.7160   2.0850   6.1970   2.8370   7.2350   3.0550 -1.039000 4.169000 
1 1 1   36   14   38 o   18.490   1.5580   17.970   2.3480   19.000   2.0480 -1.026000 3.116000 
1 1 1   36   14   39 o   9.6570   2.3050   8.6780   3.3300   10.640   3.1900 -1.959000 4.611000 
1 1 1   36   14   40 o   18.980   1.4300   20.920   1.9400   17.030   2.1010 3.889000 2.859000 
1 1 1   36   14   41 o   6.4800   2.0000   7.9670   3.1970   4.9930   2.4040 2.974000 4.000000 
1 1 1   36   14   42 o   12.000   2.1530   13.630   2.9580   10.370   3.1290 3.261000 4.306000 
1 1 1   36   14   43 o   11.070   2.3690   10.220   3.2220   11.920   3.4740 -1.699000 4.738000 
1 1 1   36   14   44 o   22.800   1.5410   24.410   2.0470   21.190   2.3040 3.223000 3.082000 
1 1 1   36   14   45 o   23.130   1.2360   23.200   1.8190   23.060   1.6750 0.1383000 2.473000 
1 1 1   36   14   46 o   14.930   1.9140   15.610   2.6960   14.250   2.7160 1.363000 3.827000 
1 1 1   36   14   47 o   12.990   2.1210   13.290   3.0240   12.700   2.9760 0.5875000 4.242000 
1 1 1   36   14   48 o   5.9290   1.9320   6.6130   2.9440   5.2450   2.5010 1.367000 3.863000 
1 1 1   36   15    0 o   80.060   0.7817   80.060   0.7817   80.060   0.7817 0.000000 0.000000 
1 1 1   36   15    1 o   27.800   0.9910   26.910   1.4770   28.690   1.3220 -1.778000 1.982000 
1 1 1   36   15    2 o   33.930   0.8196   33.130   1.1540   34.720   1.1640 -1.584000 1.639000 
1 1 1   36   15    3 o   97.300   0.5641   97.230   0.7940   97.360   0.8015 -0.1329000 1.128000 
1 1 1   36   15    4 o   31.890   0.8572   31.510   1.2110   32.260   1.2140 -0.7458000 1.714000 
1 1 1   36   15    5 o   49.570   0.6389   49.920   0.9018   49.220   0.9054 0.7001000 1.278000 
1 1 1   36   15    6 o   27.590   0.9626   28.110   1.3520   27.070   1.3710 1.040000 1.925000 
1 1 1   36   15    7 o   97.660   0.5605   97.190   0.7927   98.130   0.7928 -0.9364000 1.121000 
1 1 1   36   15    8 o   13.770   1.9040   13.150   2.9940   14.390   2.3520 -1.241000 3.807000 
1 1 1   36   15    9 o   44.490   0.6614   44.800   0.9317   44.190   0.9390 0.6045000 1.323000 
1 1 1   36   15   10 o   37.230   0.7563   36.390   1.0430   38.070   1.0950 -1.676000 1.513000 
1 1 1   36   15   11 o   47.050   0.6576   46.950   0.8939   47.150   0.9648 -0.1979000 1.315000 
1 1 1   36   15   12 o   19.300   1.5010   16.860   2.3350   21.740   1.8860 -4.876000 3.002000 
1 1 1   36   15   13 o   63.600   0.5653   64.720   0.7821   62.490   0.8163 2.228000 1.131000 
1 1 1   36   15   14 o   22.110   1.2920   22.810   1.6920   21.420   1.9530 1.384000 2.584000 
1 1 1   36   15   15 o   58.030   0.6712   58.660   0.7789   57.410   1.0930 1.254000 1.342000 
1 1 1   36   15   16 o   94.070   0.5572   94.620   0.7761   93.520   0.7996 1.097000 1.114000 
1 1 1   36   15   17 o   41.590   0.6990   41.280   0.9648   41.910   1.0120 -0.6352000 1.398000 
1 1 1   36   15   18 o   40.360   0.7967   40.630   1.1940   40.100   1.0550 0.5274000 1.593000 
1 1 1   36   15   19 f   28.110   1.0830   29.060   1.5590   27.160   1.5050 1.897000 2.166000 
1 1 1   36   15   20 o   44.210   0.7401   43.290   1.1230   45.120   0.9644 -1.821000 1.480000 
1 1 1   36   15   21 o   45.420   0.7571   45.400   1.1440   45.440   0.9926 -0.3965000E-01 1.514000 
1 1 1   36   15   22 o   18.220   1.9630   19.450   3.1130   16.990   2.3930 2.468000 3.927000 
1 1 1   36   15   23 o   34.330   0.8711   35.010   1.2180   33.650   1.2460 1.354000 1.742000 
1 1 1   36   15   24 o   11.120   2.4150   10.520   3.4880   11.720   3.3420 -1.197000 4.831000 
1 1 1   36   15   25 o   25.200   1.2180   26.060   1.7020   24.340   1.7440 1.722000 2.436000 
1 1 1   36   15   26 o   21.000   1.4480   21.470   2.0640   20.530   2.0320 0.9393000 2.897000 
1 1 1   36   15   27 o   63.640   0.6090   63.400   0.8941   63.880   0.8270 -0.4825000 1.218000 
1 1 1   36   15   28 o   42.770   0.8234   42.530   1.1430   43.010   1.1860 -0.4820000 1.647000 
1 1 1   36   15   29 o   23.370   1.2990   21.710   2.0110   25.030   1.6450 -3.322000 2.599000 
1 1 1   36   15   30 o   22.470   1.3550   21.670   2.0330   23.270   1.7930 -1.600000 2.711000 
1 1 1   36   15   31 o   23.520   1.3360   26.310   1.6550   20.740   2.0970 5.572000 2.671000 
1 1 1   36   15   32 o   19.970   2.1680   10.860   3.7510   29.080   2.1730 -18.22000 4.335000 
1 1 1   36   15   33 o   20.110   1.6160   17.480   2.5140   22.740   2.0320 -5.261000 3.233000 
1 1 1   36   15   34 o   47.650   0.6993   48.290   1.0100   47.010   0.9673 1.279000 1.399000 
1 1 1   36   15   35 o   22.580   1.2980   21.820   1.9880   23.350   1.6710 -1.523000 2.597000 
1 1 1   36   15   36 o   21.760   1.4120   21.110   2.2390   22.420   1.7220 -1.310000 2.825000 
1 1 1   36   15   37 o   12.740   2.3690   14.330   3.3460   11.150   3.3540 3.174000 4.737000 
1 1 1   36   15   38 o   12.410   2.2050   13.910   2.9630   10.910   3.2660 3.007000 4.410000 
1 1 1   36   15   39 o   5.3690   1.7950   4.2970   2.1480   6.4400   2.8760 -2.143000 3.590000 
1 1 1   36   15   40 o   24.520   1.1550   25.300   1.6590   23.740   1.6080 1.559000 2.311000 
1 1 1   36   15   41 o   19.990   1.3560   21.180   1.8830   18.800   1.9530 2.388000 2.713000 
1 1 1   36   15   42 o   13.030   1.9910   17.070   2.2560   8.9970   3.2820 8.072000 3.983000 
1 1 1   36   15   43 o   20.460   1.5060   22.350   2.0250   18.560   2.2300 3.792000 3.012000 
1 1 1   36   15   44 o   5.2330   1.7770   5.1490   2.4850   5.3180   2.5420 -0.1689000 3.555000 
1 1 1   36   15   45 o   5.7510   1.8980   5.6190   2.6670   5.8830   2.7010 -0.2646000 3.796000 
1 1 1   36   15   46 o   15.990   1.7350   15.980   2.5520   16.000   2.3510 -0.1240000E-01 3.470000 
1 1 1   36   15   47 o   19.360   1.4790   17.380   2.3460   21.340   1.8020 -3.961000 2.958000 
1 1 1   36   15   48 o   9.8250   2.3470   9.9300   3.3850   9.7190   3.2520 0.2110000 4.694000 
1 1 1   36   16    0 o   56.180   0.8927   56.180   0.8927   56.180   0.8927 0.000000 0.000000 
1 1 1   36   16    1 o   11.400   2.2100   8.9420   3.3460   13.860   2.8890 -4.919000 4.421000 
1 1 1   36   16    2 o   46.850   0.6786   45.930   0.9422   47.770   0.9768 -1.838000 1.357000 
1 1 1   36   16    3 o   56.610   0.6142   56.090   0.8555   57.130   0.8814 -1.038000 1.228000 
1 1 1   36   16    4 o   52.420   0.6383   52.030   0.9081   52.810   0.8972 -0.7830000 1.277000 
1 1 1   36   16    5 o   68.610   0.6228   67.080   0.8138   70.140   0.9430 -3.067000 1.246000 
1 1 1   36   16    6 f   30.940   0.9888   30.080   1.5470   31.810   1.2320 -1.732000 1.978000 
1 1 1   36   16    7 o   93.070   0.5712   92.220   0.8113   93.930   0.8043 -1.701000 1.142000 
1 1 1   36   16    8 o   53.630   0.6313   51.860   0.9257   55.400   0.8585 -3.534000 1.263000 
1 1 1   36   16    9 o   31.660   1.0800   32.850   1.5180   30.480   1.5360 2.373000 2.160000 
1 1 1   36   16   10 o   31.700   1.2800   31.860   1.7700   31.550   1.8500 0.3072000 2.560000 
1 1 1   36   16   11 o   17.750   1.6680   16.300   2.4940   19.200   2.2160 -2.896000 3.336000 
1 1 1   36   16   12 o   10.280   2.3670   10.990   3.3680   9.5700   3.3260 1.422000 4.733000 
1 1 1   36   16   13 o   34.550   0.9632   33.920   1.2680   35.170   1.4500 -1.253000 1.926000 
1 1 1   36   16   14 o   39.970   0.7637   39.540   1.0820   40.390   1.0780 -0.8562000 1.527000 
1 1 1   36   16   15 o   23.550   1.1710   24.780   1.5960   22.330   1.7130 2.445000 2.341000 
1 1 1   36   16   16 o   88.190   0.5560   87.630   0.7914   88.750   0.7811 -1.113000 1.112000 
1 1 1   36   16   17 o   28.820   0.9921   29.070   1.4440   28.580   1.3610 0.4865000 1.984000 
1 1 1   36   16   18 o   35.430   0.8127   36.750   1.1610   34.110   1.1380 2.640000 1.625000 
1 1 1   36   16   19 o   48.990   0.6627   47.920   0.9479   50.060   0.9265 -2.145000 1.325000 
1 1 1   36   16   20 o   57.170   0.6065   56.480   0.8631   57.850   0.8522 -1.369000 1.213000 
1 1 1   36   16   21 o   69.180   0.5733   68.970   0.8073   69.400   0.8141 -0.4246000 1.147000 
1 1 1   36   16   22 o   25.640   1.1890   23.530   1.8560   27.760   1.4850 -4.225000 2.378000 
1 1 1   36   16   23 o   30.290   0.9808   30.530   1.4100   30.050   1.3640 0.4803000 1.962000 
1 1 1   36   16   24 o   16.710   1.8670   15.380   2.8770   18.030   2.3820 -2.651000 3.735000 
1 1 1   36   16   25 o   17.400   1.7720   18.620   2.3770   16.190   2.6290 2.428000 3.544000 
1 1 1   36   16   26 o   25.800   1.1970   23.900   1.8600   27.700   1.5080 -3.805000 2.394000 
1 1 1   36   16   27 o   56.390   0.6417   56.240   0.9277   56.530   0.8868 -0.2896000 1.283000 
1 1 1   36   16   28 o   46.600   0.7182   46.580   1.0440   46.610   0.9868 -0.2915000E-01 1.436000 
1 1 1   36   16   29 o   9.3260   2.2980   7.1320   3.1320   11.520   3.3650 -4.388000 4.597000 
1 1 1   36   16   30 o   42.620   0.7735   42.910   1.1140   42.330   1.0740 0.5787000 1.547000 
1 1 1   36   16   31 o   11.310   2.3940   8.4980   3.3800   14.120   3.3910 -5.626000 4.787000 
1 1 1   36   16   32 f   24.090   1.4350   23.980   1.9170   24.190   2.1360 -0.2031000 2.870000 
1 1 1   36   16   33 o   34.270   0.9260   34.050   1.3620   34.490   1.2550 -0.4336000 1.852000 
1 1 1   36   16   34 o   51.230   0.6612   51.960   0.9559   50.500   0.9138 1.457000 1.322000 
1 1 1   36   16   35 o   8.9980   2.3080   10.280   3.4100   7.7130   3.1100 2.570000 4.615000 
1 1 1   36   16   36 f   11.310   2.3150   11.890   3.2930   10.720   3.2540 1.161000 4.630000 
1 1 1   36   16   37 o   7.5430   2.1260   5.9010   2.7630   9.1840   3.2320 -3.283000 4.252000 
1 1 1   36   16   38 o   9.3420   2.2300   11.710   3.3050   6.9760   2.9940 4.732000 4.460000 
1 1 1   36   16   39 o   12.660   2.1390   15.000   2.7850   10.320   3.2470 4.680000 4.277000 
1 1 1   36   16   40 o   5.1580   1.7530   4.9070   2.4030   5.4080   2.5530 -0.5014000 3.506000 
1 1 1   36   16   41 o   35.380   0.8341   35.680   1.1630   35.080   1.1950 0.6025000 1.668000 
1 1 1   36   16   42 o   22.560   1.2050   20.870   1.7720   24.250   1.6340 -3.377000 2.411000 
1 1 1   36   16   43 o   9.3590   2.7180   9.7220   3.9100   8.9970   3.7770 0.7257000 5.436000 
1 1 1   36   16   44 o   22.920   1.3130   22.660   1.7780   23.180   1.9340 -0.5172000 2.627000 
1 1 1   36   16   45 o   12.780   2.1550   11.870   3.3790   13.700   2.6760 -1.829000 4.310000 
1 1 1   36   16   46 f   20.190   1.3660   19.760   2.0320   20.630   1.8270 -0.8715000 2.732000 
1 1 1   36   16   47 o   21.230   1.4060   23.270   2.0290   19.200   1.9470 4.067000 2.812000 
1 1 1   36   16   48 o   9.2780   2.3870   8.8360   3.5280   9.7210   3.2180 -0.8849000 4.775000 
1 1 1   36   17    0 f   51.360   0.9639   51.360   0.9639   51.360   0.9639 0.000000 0.000000 
1 1 1   36   17    1 o   45.490   0.7031   46.160   0.9955   44.810   0.9931 1.351000 1.406000 
1 1 1   36   17    2 o   47.140   0.6839   48.160   0.9509   46.110   0.9831 2.047000 1.368000 
1 1 1   36   17    3 o   61.330   0.6109   61.840   0.8529   60.810   0.8748 1.034000 1.222000 
1 1 1   36   17    4 o   14.660   2.1880   12.480   3.2730   16.850   2.9050 -4.372000 4.377000 
1 1 1   36   17    5 o   80.260   0.5803   79.510   0.8279   81.000   0.8133 -1.495000 1.161000 
1 1 1   36   17    6 o   32.300   0.9903   31.960   1.5260   32.630   1.2620 -0.6713000 1.981000 
1 1 1   36   17    7 o   17.380   2.2720   14.180   3.8090   20.590   2.4760 -6.412000 4.543000 
1 1 1   36   17    8 o   44.590   0.8942   49.750   1.3190   39.430   1.2080 10.32000 1.788000 
1 1 1   36   17    9 o   31.790   1.0720   32.710   1.4930   30.860   1.5390 1.846000 2.145000 
1 1 1   36   17   10 o   12.280   2.3230   11.590   3.4420   12.970   3.1190 -1.379000 4.645000 
1 1 1   36   17   11 o   58.560   0.6106   58.100   0.8622   59.020   0.8648 -0.9193000 1.221000 
1 1 1   36   17   12 o   24.610   1.3850   20.760   2.3750   28.450   1.4250 -7.687000 2.770000 
1 1 1   36   17   13 o   34.600   0.8879   35.250   1.2510   33.960   1.2610 1.290000 1.776000 
1 1 1   36   17   14 o   49.030   0.6638   48.970   0.9401   49.080   0.9375 -0.1087000 1.328000 
1 1 1   36   17   15 o   13.810   2.0170   10.550   3.3330   17.080   2.2730 -6.532000 4.035000 
1 1 1   36   17   16 o   91.630   0.5684   91.300   0.8085   91.970   0.7993 -0.6706000 1.137000 
1 1 1   36   17   17 o   32.570   0.8810   33.580   1.2030   31.570   1.2870 2.013000 1.762000 
1 1 1   36   17   18 o   29.330   0.9718   28.810   1.4460   29.840   1.2980 -1.027000 1.944000 
1 1 1   36   17   19 o   29.630   0.9758   30.620   1.3490   28.650   1.4100 1.963000 1.952000 
1 1 1   36   17   20 o   9.9480   2.4740   9.3400   3.6750   10.560   3.3120 -1.217000 4.947000 
1 1 1   36   17   21 o   69.110   0.5825   68.280   0.8303   69.940   0.8173 -1.658000 1.165000 
1 1 1   36   17   22 o   50.740   0.6695   50.850   0.9549   50.640   0.9387 0.2151000 1.339000 
1 1 1   36   17   23 o   39.800   0.7958   40.300   1.1350   39.290   1.1160 1.010000 1.592000 
1 1 1   36   17   24 o   23.050   1.3670   22.250   2.0680   23.840   1.7890 -1.594000 2.735000 
1 1 1   36   17   25 o   20.700   1.5050   21.150   2.1960   20.250   2.0590 0.9093000 3.010000 
1 1 1   36   17   26 o   34.170   0.9159   34.360   1.3240   33.980   1.2660 0.3853000 1.832000 
1 1 1   36   17   27 o   50.640   0.6828   51.540   0.9866   49.740   0.9442 1.802000 1.366000 
1 1 1   36   17   28 o   17.260   1.8270   16.600   2.7570   17.920   2.3980 -1.314000 3.654000 
1 1 1   36   17   29 o   21.530   1.4590   21.640   2.1250   21.410   2.0010 0.2304000 2.919000 
1 1 1   36   17   30 o   21.280   1.4630   19.140   2.3720   23.430   1.7150 -4.292000 2.927000 
1 1 1   36   17   31 o   30.480   1.0170   30.890   1.4950   30.070   1.3780 0.8243000 2.033000 
1 1 1   36   17   32 o   8.8750   2.3380   10.620   3.5510   7.1300   3.0440 3.491000 4.677000 
1 1 1   36   17   33 o   17.390   1.6870   19.030   2.2900   15.750   2.4790 3.274000 3.374000 
1 1 1   36   17   34 o   31.710   0.9583   31.440   1.3980   31.980   1.3120 -0.5376000 1.917000 
1 1 1   36   17   35 o   6.6830   2.1030   6.3340   2.8970   7.0320   3.0510 -0.6976000 4.207000 
1 1 1   36   17   36 o   12.740   2.2570   12.180   3.3370   13.300   3.0400 -1.126000 4.514000 
1 1 1   36   17   37 o   13.410   2.1530   15.000   2.8740   11.830   3.2060 3.170000 4.306000 
1 1 1   36   17   38 o   8.9280   2.2970   9.6720   3.2820   8.1840   3.2160 1.488000 4.595000 
1 1 1   36   17   39 o   18.640   1.6750   17.420   2.3280   19.850   2.4090 -2.434000 3.350000 
1 1 1   36   17   40 o   25.910   1.0820   25.160   1.6000   26.650   1.4570 -1.491000 2.164000 
1 1 1   36   17   41 o   26.100   1.0630   25.010   1.6210   27.180   1.3760 -2.170000 2.127000 
1 1 1   36   17   42 o   14.300   1.9360   12.980   2.9400   15.620   2.5210 -2.642000 3.873000 
1 1 1   36   17   43 o   4.9770   2.4410  ?   ?    4.9770   2.4410      ?      ? 
1 1 1   36   17   44 o   17.180   1.6390   17.510   2.3410   16.850   2.2940 0.6564000 3.277000 
1 1 1   36   17   45 o   8.3910   2.2930   7.4460   3.2500   9.3350   3.2350 -1.889000 4.586000 
1 1 1   36   17   46 o   13.560   2.1750   11.320   3.6450   15.810   2.3730 -4.489000 4.349000 
1 1 1   36   17   47 o   8.0630   2.3130   7.7990   3.3550   8.3270   3.1840 -0.5278000 4.626000 
1 1 1   36   18    0 o   42.710   1.6150   42.710   1.6150   42.710   1.6150 0.000000 0.000000 
1 1 1   36   18    1 o   94.920   0.7376   94.310   1.1400   95.520   0.9366 -1.209000 1.475000 
1 1 1   36   18    2 o   85.130   0.7989   85.320   1.1390   84.950   1.1210 0.3681000 1.598000 
1 1 1   36   18    3 o   43.760   0.9082   43.240   1.1600   44.280   1.3980 -1.045000 1.816000 
1 1 1   36   18    4 o   33.850   1.1340   35.730   1.3950   31.970   1.7880 3.756000 2.268000 
1 1 1   36   18    5 o   16.290   1.9680   15.100   3.1020   17.470   2.4240 -2.375000 3.937000 
1 1 1   36   18    6 o   58.890   0.6082   59.840   0.8666   57.950   0.8535 1.895000 1.216000 
1 1 1   36   18    7 o   65.270   0.6368   64.360   0.8246   66.180   0.9706 -1.816000 1.274000 
1 1 1   36   18    8 o   25.910   1.1730   25.730   1.6760   26.090   1.6410 -0.3571000 2.346000 
1 1 1   36   18    9 o   69.860   0.6772   70.310   0.9447   69.410   0.9705 0.9004000 1.354000 
1 1 1   36   18   10 f   71.760   0.5700   71.060   0.7946   72.470   0.8174 -1.405000 1.140000 
1 1 1   36   18   11 o   61.920   0.6021   62.110   0.8674   61.720   0.8353 0.3905000 1.204000 
1 1 1   36   18   12 o   33.490   0.9252   32.130   1.4080   34.860   1.2000 -2.732000 1.850000 
1 1 1   36   18   13 o   7.8280   2.2590   6.8210   3.0350   8.8340   3.3460 -2.013000 4.517000 
1 1 1   36   18   14 o   48.260   0.6642   47.940   0.9500   48.570   0.9284 -0.6287000 1.328000 
1 1 1   36   18   15 o   62.010   0.5831   61.410   0.8323   62.610   0.8169 -1.196000 1.166000 
1 1 1   36   18   16 o   35.500   0.8506   34.440   1.2440   36.570   1.1600 -2.130000 1.701000 
1 1 1   36   18   17 o   20.850   1.3510   20.940   1.8850   20.750   1.9360 0.1945000 2.702000 
1 1 1   36   18   18 f   39.200   0.7702   39.860   1.0820   38.550   1.0960 1.309000 1.540000 
1 1 1   36   18   19 o   54.280   0.6909   53.790   1.0660   54.770   0.8786 -0.9830000 1.382000 
1 1 1   36   18   20 o   7.1370   2.2090   8.8100   3.5670   5.4650   2.6070 3.345000 4.418000 
1 1 1   36   18   21 o   54.590   0.6338   54.120   0.9144   55.070   0.8778 -0.9489000 1.268000 
1 1 1   36   18   22 o   22.800   1.3250   22.910   1.9110   22.690   1.8360 0.2210000 2.650000 
1 1 1   36   18   23 o   17.860   1.7610   17.280   2.6650   18.430   2.3030 -1.154000 3.523000 
1 1 1   36   18   24 o   18.150   1.7370   16.170   2.7570   20.130   2.1120 -3.964000 3.473000 
1 1 1   36   18   25 o   29.050   1.0660   28.280   1.6080   29.830   1.4010 -1.553000 2.133000 
1 1 1   36   18   26 o   9.2720   2.4050   10.280   3.5130   8.2690   3.2860 2.007000 4.811000 
1 1 1   36   18   27 o   22.810   1.4250   20.310   2.3110   25.310   1.6690 -4.995000 2.851000 
1 1 1   36   18   28 o   31.900   0.9926   33.120   1.3790   30.680   1.4280 2.438000 1.985000 
1 1 1   36   18   29 o   15.840   1.8990   16.930   2.5880   14.740   2.7800 2.190000 3.798000 
1 1 1   36   18   30 o   16.290   1.8490   15.710   2.8410   16.860   2.3690 -1.153000 3.699000 
1 1 1   36   18   31 o   18.240   1.7580   17.830   2.5020   18.650   2.4710 -0.8253000 3.516000 
1 1 1   36   18   32 o   22.070   1.3380   21.350   2.0490   22.790   1.7190 -1.443000 2.675000 
1 1 1   36   18   33 o   6.0670   1.9600   5.4810   2.6250   6.6540   2.9120 -1.173000 3.921000 
1 1 1   36   18   34 o   27.370   1.0620   26.960   1.5740   27.790   1.4270 -0.8348000 2.125000 
1 1 1   36   18   35 o   12.880   2.2030   11.630   3.3470   14.130   2.8660 -2.496000 4.406000 
1 1 1   36   18   36 o   28.220   1.0460   26.780   1.6130   29.670   1.3310 -2.887000 2.091000 
1 1 1   36   18   37 o   18.830   1.5970   15.720   2.6430   21.940   1.7950 -6.224000 3.194000 
1 1 1   36   18   38 o   11.790   2.2160   9.3030   3.4710   14.280   2.7550 -4.973000 4.432000 
1 1 1   36   18   39 o   18.980   1.4660   17.140   2.2340   20.810   1.9000 -3.663000 2.933000 
1 1 1   36   18   40 o   19.520   1.3890   20.280   1.9320   18.750   1.9960 1.531000 2.778000 
1 1 1   36   18   41 o   10.770   2.1980   9.8240   3.2750   11.720   2.9340 -1.895000 4.397000 
1 1 1   36   18   42 o   26.480   1.2550   25.600   1.8400   27.360   1.7080 -1.756000 2.510000 
1 1 1   36   18   43 o   6.8510   2.1680   7.6980   3.3390   6.0040   2.7680 1.694000 4.337000 
1 1 1   36   18   44 o   14.470   2.0760   16.070   2.9890   12.870   2.8800 3.199000 4.151000 
1 1 1   36   18   45 o   11.000   2.3990   11.630   3.5940   10.380   3.1780 1.256000 4.798000 
1 1 1   36   18   46 o   15.100   2.0020   15.250   3.0620   14.950   2.5810 0.3017000 4.004000 
1 1 1   36   18   47 o   6.1330   1.9560   7.0610   3.0090   5.2040   2.5000 1.857000 3.912000 
1 1 1   36   19    0 o   49.040   1.2890   49.040   1.2890   49.040   1.2890 0.000000 0.000000 
1 1 1   36   19    1 o   59.040   0.9075   53.040   1.5320   65.040   0.9734 -12.01000 1.815000 
1 1 1   36   19    2 o   61.550   0.6739   62.110   0.8860   60.980   1.0160 1.125000 1.348000 
1 1 1   36   19    3 o   40.480   0.9112   41.230   1.1140   39.730   1.4420 1.500000 1.822000 
1 1 1   36   19    4 o   27.790   1.4040   22.110   2.4160   33.470   1.4310 -11.36000 2.808000 
1 1 1   36   19    5 o   31.080   1.0230   32.710   1.3250   29.460   1.5600 3.256000 2.046000 
1 1 1   36   19    6 o   90.140   0.5820   89.990   0.8266   90.290   0.8196 -0.2932000 1.164000 
1 1 1   36   19    7 o   83.380   0.6106   83.580   0.9274   83.180   0.7946 0.3980000 1.221000 
1 1 1   36   19    8 o   24.690   1.2370   24.460   1.7630   24.920   1.7350 -0.4567000 2.474000 
1 1 1   36   19    9 o   58.730   0.6152   58.790   0.8927   58.670   0.8466 0.1171000 1.230000 
1 1 1   36   19   10 o   41.340   0.7688   41.450   1.0940   41.240   1.0800 0.2047000 1.538000 
1 1 1   36   19   11 o   48.190   0.6912   46.580   0.9986   49.800   0.9559 -3.219000 1.382000 
1 1 1   36   19   12 o   40.570   0.7585   39.540   1.1190   41.610   1.0240 -2.065000 1.517000 
1 1 1   36   19   13 o   47.760   0.6711   48.250   0.9672   47.280   0.9307 0.9728000 1.342000 
1 1 1   36   19   14 o   31.800   0.9821   31.870   1.4190   31.720   1.3580 0.1523000 1.964000 
1 1 1   36   19   15 o   52.970   0.6475   52.860   0.9538   53.090   0.8760 -0.2311000 1.295000 
1 1 1   36   19   16 o   15.010   1.9520   14.470   2.9470   15.560   2.5620 -1.090000 3.905000 
1 1 1   36   19   17 o   21.710   1.4250   19.370   2.3480   24.040   1.6160 -4.678000 2.850000 
1 1 1   36   19   18 o   35.780   0.8679   34.510   1.3230   37.050   1.1230 -2.542000 1.736000 
1 1 1   36   19   19 o   47.290   0.6774   48.020   0.9916   46.560   0.9232 1.456000 1.355000 
1 1 1   36   19   20 o   37.870   0.8475   36.590   1.2380   39.160   1.1570 -2.567000 1.695000 
1 1 1   36   19   21 o   37.060   0.8448   36.460   1.2270   37.660   1.1620 -1.195000 1.690000 
1 1 1   36   19   22 o   19.670   1.5450   18.750   2.2580   20.600   2.1080 -1.849000 3.090000 
1 1 1   36   19   23 o   27.720   1.1810   25.970   1.9020   29.480   1.4000 -3.506000 2.362000 
1 1 1   36   19   24 o   14.470   2.1610   14.890   3.0970   14.040   3.0150 0.8462000 4.322000 
1 1 1   36   19   25 o   13.580   2.3880   13.210   3.6640   13.940   3.0640 -0.7323000 4.776000 
1 1 1   36   19   26 o   28.840   1.0420   28.370   1.5080   29.310   1.4370 -0.9377000 2.083000 
1 1 1   36   19   27 o   50.790   0.6740   50.010   0.9989   51.570   0.9051 -1.557000 1.348000 
1 1 1   36   19   28 o   10.900   2.4350   10.170   3.5020   11.630   3.3840 -1.469000 4.870000 
1 1 1   36   19   29 o   27.750   1.1380   30.770   1.5080   24.740   1.7060 6.026000 2.277000 
1 1 1   36   19   30 o   7.2520   2.2180   7.7050   3.2560   6.7990   3.0130 0.9066000 4.437000 
1 1 1   36   19   31 o   9.5640   2.4000   8.6860   3.4010   10.440   3.3860 -1.755000 4.799000 
1 1 1   36   19   32 o   11.600   2.3350   10.090   3.4590   13.110   3.1380 -3.020000 4.671000 
1 1 1   36   19   33 o   8.7330   2.3420   7.3860   3.1640   10.080   3.4540 -2.693000 4.684000 
1 1 1   36   19   34 o   24.000   1.2520   24.730   1.7820   23.270   1.7590 1.455000 2.504000 
1 1 1   36   19   35 o   5.5240   1.8470   4.6880   2.3250   6.3610   2.8710 -1.672000 3.694000 
1 1 1   36   19   36 o   10.680   2.3210   12.480   3.3100   8.8740   3.2550 3.608000 4.642000 
1 1 1   36   19   37 o   9.1130   2.3090   8.7020   3.2760   9.5230   3.2550 -0.8211000 4.619000 
1 1 1   36   19   38 o   5.0910   1.7320   4.5360   2.2410   5.6460   2.6420 -1.110000 3.464000 
1 1 1   36   19   39 o   16.000   1.6760   15.510   2.4260   16.500   2.3130 -0.9970000 3.352000 
1 1 1   36   19   40 f   7.0830   2.1020   8.0760   3.1940   6.0890   2.7330 1.987000 4.204000 
1 1 1   36   19   41 o   21.920   1.1940   23.050   1.6920   20.790   1.6850 2.254000 2.388000 
1 1 1   36   19   42 o   6.1610   2.0140   6.2960   2.9160   6.0250   2.7770 0.2713000 4.027000 
1 1 1   36   19   43 o   5.9180   1.9680   6.4560   2.9990   5.3790   2.5490 1.077000 3.936000 
1 1 1   36   19   44 o   12.490   2.2760   11.480   3.6050   13.490   2.7800 -2.007000 4.552000 
1 1 1   36   19   45 o   8.1020   2.2040   9.4550   3.2860   6.7500   2.9370 2.705000 4.407000 
1 1 1   36   19   46 o   28.280   0.9774   27.160   1.4300   29.400   1.3330 -2.236000 1.955000 
1 1 1   36   20    0 o   65.230   0.8799   65.230   0.8799   65.230   0.8799 0.000000 0.000000 
1 1 1   36   20    1 o   34.960   1.2270   37.070   1.3900   32.850   2.0220 4.217000 2.454000 
1 1 1   36   20    2 o   67.840   0.6238   67.850   0.9514   67.830   0.8070 0.1486000E-01 1.248000 
1 1 1   36   20    3 o   71.560   0.6286   70.850   0.9409   72.270   0.8337 -1.427000 1.257000 
1 1 1   36   20    4 o   32.200   0.9711   32.220   1.3760   32.170   1.3700 0.5671000E-01 1.942000 
1 1 1   36   20    5 o   75.880   0.5795   75.490   0.8304   76.270   0.8086 -0.7816000 1.159000 
1 1 1   36   20    6 o   46.160   0.7078   44.900   1.0110   47.420   0.9906 -2.520000 1.416000 
1 1 1   36   20    7 o   68.080   0.5864   68.190   0.8427   67.970   0.8156 0.2257000 1.173000 
1 1 1   36   20    8 o   39.120   0.8096   40.090   1.1390   38.140   1.1510 1.944000 1.619000 
1 1 1   36   20    9 o   34.310   0.8902   33.450   1.2820   35.180   1.2350 -1.733000 1.780000 
1 1 1   36   20   10 o   20.840   1.3930   21.200   1.9230   20.470   2.0160 0.7303000 2.786000 
1 1 1   36   20   11 o   71.500   0.5753   71.700   0.8242   71.300   0.8029 0.4002000 1.151000 
1 1 1   36   20   12 o   60.680   0.6131   60.080   0.8809   61.270   0.8528 -1.187000 1.226000 
1 1 1   36   20   13 o   7.4060   2.1870   8.6800   3.3560   6.1310   2.8060 2.549000 4.374000 
1 1 1   36   20   14 o   32.670   0.9231   32.980   1.3190   32.360   1.2910 0.6173000 1.846000 
1 1 1   36   20   15 o   13.590   2.1260   12.560   3.1610   14.620   2.8460 -2.057000 4.253000 
1 1 1   36   20   16 o   44.510   0.7151   45.960   1.0180   43.050   1.0040 2.912000 1.430000 
1 1 1   36   20   17 o   27.680   1.0480   28.710   1.4370   26.650   1.5260 2.062000 2.096000 
1 1 1   36   20   18 o   14.720   2.0390   16.260   2.6540   13.190   3.0960 3.065000 4.077000 
1 1 1   36   20   19 o   11.700   2.3470   11.340   3.3700   12.060   3.2670 -0.7213000 4.693000 
1 1 1   36   20   20 o   45.470   0.7068   44.160   0.9983   46.780   1.0010 -2.617000 1.414000 
1 1 1   36   20   21 o   34.480   0.9080   34.980   1.2650   33.970   1.3030 1.008000 1.816000 
1 1 1   36   20   22 o   17.740   1.7370   17.170   2.5710   18.320   2.3350 -1.145000 3.473000 
1 1 1   36   20   23 o   38.680   0.8408   37.040   1.2550   40.330   1.1190 -3.285000 1.682000 
1 1 1   36   20   24 o   16.560   2.0660   16.550   3.2500   16.580   2.5500 -0.2677000E-01 4.131000 
1 1 1   36   20   25 o   5.8710   1.9320   5.1280   2.5010   6.6150   2.9460 -1.486000 3.864000 
1 1 1   36   20   26 o   25.050   1.2390   24.670   1.8280   25.430   1.6730 -0.7547000 2.478000 
1 1 1   36   20   27 o   40.300   0.7996   40.920   1.1840   39.670   1.0750 1.244000 1.599000 
1 1 1   36   20   28 o   23.140   1.3550   23.660   1.8620   22.620   1.9670 1.041000 2.709000 
1 1 1   36   20   29 o   34.740   0.9130   36.160   1.2720   33.310   1.3100 2.849000 1.826000 
1 1 1   36   20   30 o   29.300   1.0480   29.950   1.4880   28.640   1.4760 1.304000 2.096000 
1 1 1   36   20   31 o   14.560   2.0370   16.890   2.5610   12.230   3.1690 4.661000 4.075000 
1 1 1   36   20   32 o   35.470   0.8584   36.540   1.2120   34.400   1.2160 2.141000 1.717000 
1 1 1   36   20   33 o   5.8540   1.9300   6.7570   3.0090   4.9510   2.4170 1.806000 3.860000 
1 1 1   36   20   34 o   12.940   2.1350   10.490   3.3950   15.380   2.5890 -4.886000 4.270000 
1 1 1   36   20   35 o   15.710   1.8540   18.960   2.1540   12.460   3.0200 6.504000 3.709000 
1 1 1   36   20   36 o   13.920   2.0750   12.530   3.2800   15.300   2.5430 -2.771000 4.150000 
1 1 1   36   20   37 o   19.090   1.6900   17.580   2.8090   20.600   1.8800 -3.013000 3.381000 
1 1 1   36   20   38 o   9.9480   2.2490   11.480   3.1530   8.4160   3.2070 3.064000 4.497000 
1 1 1   36   20   39 o   15.410   1.8070   13.140   2.9410   17.680   2.1010 -4.543000 3.615000 
1 1 1   36   20   40 o   14.550   1.9530   17.200   2.5630   11.910   2.9470 5.291000 3.905000 
1 1 1   36   20   41 o   17.720   2.0780   14.730   3.8140   20.710   1.6520 -5.976000 4.157000 
1 1 1   36   20   42 o   24.890   1.1910   26.540   1.6770   23.250   1.6920 3.295000 2.382000 
1 1 1   36   20   43 o   9.9120   2.2410   8.3450   3.2070   11.480   3.1310 -3.134000 4.482000 
1 1 1   36   20   44 o   9.4750   2.3080   10.670   3.3460   8.2850   3.1800 2.381000 4.616000 
1 1 1   36   20   45 o   14.540   1.9370   13.560   2.8860   15.520   2.5840 -1.952000 3.874000 
1 1 1   36   20   46 o   26.600   1.0620   25.890   1.5220   27.310   1.4800 -1.415000 2.123000 
1 1 1   36   21    0 o   7.6100   3.1510   7.6100   3.1510   7.6100   3.1510 0.000000 0.000000 
1 1 1   36   21    1 o   50.570   0.6843   50.550   0.9842   50.600   0.9512 -0.4541000E-01 1.369000 
1 1 1   36   21    2 o   66.020   0.6116   65.190   0.8716   66.840   0.8581 -1.645000 1.223000 
1 1 1   36   21    3 o   35.070   0.8671   33.510   1.2840   36.620   1.1650 -3.110000 1.734000 
1 1 1   36   21    4 o   44.730   0.7321   43.540   1.0650   45.920   1.0040 -2.381000 1.464000 
1 1 1   36   21    5 o   30.690   0.9802   30.980   1.3310   30.400   1.4390 0.5867000 1.960000 
1 1 1   36   21    6 o   21.180   1.4040   21.500   1.9380   20.860   2.0320 0.6384000 2.808000 
1 1 1   36   21    7 o   32.070   0.9577   31.940   1.3610   32.190   1.3480 -0.2579000 1.915000 
1 1 1   36   21    8 o   31.130   0.9983   32.030   1.4110   30.230   1.4120 1.795000 1.997000 
1 1 1   36   21    9 o   36.350   0.8916   36.000   1.2780   36.710   1.2440 -0.7024000 1.783000 
1 1 1   36   21   10 o   34.850   0.8780   35.170   1.2060   34.530   1.2760 0.6382000 1.756000 
1 1 1   36   21   11 o   36.330   0.8605   36.870   1.2150   35.790   1.2190 1.083000 1.721000 
1 1 1   36   21   12 o   63.040   0.6025   62.560   0.8416   63.520   0.8624 -0.9604000 1.205000 
1 1 1   36   21   13 o   29.880   1.0320   28.550   1.5270   31.220   1.3900 -2.670000 2.064000 
1 1 1   36   21   14 o   41.580   0.7751   39.880   1.1630   43.280   1.0250 -3.399000 1.550000 
1 1 1   36   21   15 o   18.710   1.8400   22.230   1.9120   15.180   3.1430 7.045000 3.679000 
1 1 1   36   21   16 o   63.750   0.5706   63.400   0.8170   64.090   0.7968 -0.6930000 1.141000 
1 1 1   36   21   17 o   26.870   1.0680   27.360   1.5590   26.390   1.4610 0.9619000 2.137000 
1 1 1   36   21   18 o   19.370   1.5290   17.540   2.4000   21.200   1.8970 -3.658000 3.059000 
1 1 1   36   21   19 o   6.9120   2.1350   6.7310   2.9670   7.0930   3.0710 -0.3619000 4.270000 
1 1 1   36   21   20 o   27.430   1.2480   25.900   2.0330   28.960   1.4470 -3.062000 2.495000 
1 1 1   36   21   21 o   37.780   0.9146   37.980   1.3670   37.590   1.2150 0.3851000 1.829000 
1 1 1   36   21   22 o   66.690   0.6578   66.670   1.0040   66.720   0.8497 -0.5063000E-01 1.316000 
1 1 1   36   21   23 o   32.870   1.0510   33.340   1.6060   32.400   1.3570 0.9346000 2.103000 
1 1 1   36   21   24 o   30.740   1.0320   27.540   1.6260   33.930   1.2710 -6.398000 2.064000 
1 1 1   36   21   25 o   20.280   1.5700   19.030   2.4430   21.520   1.9730 -2.492000 3.140000 
1 1 1   36   21   26 f   37.290   0.8569   37.450   1.2270   37.120   1.1960 0.3293000 1.714000 
1 1 1   36   21   27 o   8.2460   2.3380   8.7480   3.4140   7.7440   3.1950 1.004000 4.676000 
1 1 1   36   21   28 o   34.100   0.9558   33.160   1.4020   35.050   1.3000 -1.883000 1.912000 
1 1 1   36   21   29 o   10.680   2.3260   12.510   3.3200   8.8500   3.2570 3.665000 4.651000 
1 1 1   36   21   30 o   22.090   1.3600   20.970   2.0520   23.210   1.7840 -2.233000 2.719000 
1 1 1   36   21   31 o   23.950   1.2130   24.520   1.7130   23.370   1.7180 1.145000 2.426000 
1 1 1   36   21   32 f   32.710   0.9120   33.000   1.2830   32.420   1.2970 0.5811000 1.824000 
1 1 1   36   21   33 o   15.520   2.1600   18.910   2.5730   12.140   3.4700 6.769000 4.320000 
1 1 1   36   21   34 o   17.460   1.6290   16.770   2.4660   18.160   2.1300 -1.388000 3.258000 
1 1 1   36   21   35 o   11.060   2.0940   7.6470   3.1340   14.470   2.7790 -6.828000 4.188000 
1 1 1   36   21   36 o   22.200   1.4990   28.660   1.6860   15.740   2.4800 12.93000 2.999000 
1 1 1   36   21   37 o   5.6630   1.8670   5.4530   2.5740   5.8740   2.7060 -0.4211000 3.735000 
1 1 1   36   21   38 o   18.700   1.6190   17.690   2.6360   19.710   1.8810 -2.017000 3.238000 
1 1 1   36   21   39 f   15.960   1.8880   14.690   3.1500   17.240   2.0820 -2.554000 3.776000 
1 1 1   36   21   40 o   7.5680   2.2220   8.7570   3.4480   6.3790   2.8020 2.378000 4.443000 
1 1 1   36   21   41 o   11.920   2.5140   14.010   3.3040   9.8290   3.7910 4.180000 5.028000 
1 1 1   36   21   42 o   17.360   1.6420   16.430   2.3720   18.290   2.2700 -1.865000 3.283000 
1 1 1   36   21   43 o   6.9810   2.1200   7.6370   3.1600   6.3260   2.8280 1.311000 4.240000 
1 1 1   36   21   44 o   22.730   1.2680   21.270   1.8970   24.200   1.6840 -2.932000 2.537000 
1 1 1   36   21   45 o   15.460   1.8270   14.580   2.7090   16.350   2.4510 -1.773000 3.653000 
1 1 1   36   22    0 o   47.910   1.0550   47.910   1.0550   47.910   1.0550 0.000000 0.000000 
1 1 1   36   22    1 o   78.640   0.5735   79.080   0.8142   78.210   0.8078 0.8651000 1.147000 
1 1 1   36   22    2 o   22.520   1.2880   22.450   1.8280   22.580   1.8150 -0.1349000 2.576000 
1 1 1   36   22    3 o   12.070   2.3100   9.4950   3.4510   14.650   3.0700 -5.155000 4.619000 
1 1 1   36   22    4 o   41.880   0.7562   40.520   1.0990   43.230   1.0390 -2.715000 1.512000 
1 1 1   36   22    5 o   27.920   1.1140   28.090   1.5100   27.760   1.6370 0.3367000 2.227000 
1 1 1   36   22    6 o   21.730   1.3420   22.290   1.8130   21.160   1.9790 1.126000 2.683000 
1 1 1   36   22    7 o   9.2490   2.3790   9.6180   3.3910   8.8800   3.3360 0.7383000 4.757000 
1 1 1   36   22    8 o   23.530   1.2590   22.210   1.8750   24.860   1.6820 -2.655000 2.519000 
1 1 1   36   22    9 o   39.360   0.7947   39.600   1.0900   39.110   1.1570 0.4955000 1.589000 
1 1 1   36   22   10 o   22.510   1.3220   21.440   1.9690   23.590   1.7640 -2.148000 2.643000 
1 1 1   36   22   11 o   50.080   0.6942   49.980   0.9941   50.190   0.9691 -0.2135000 1.388000 
1 1 1   36   22   12 o   13.120   2.2140   16.010   2.7710   10.220   3.4540 5.791000 4.429000 
1 1 1   36   22   13 o   37.990   0.8229   36.960   1.1910   39.030   1.1350 -2.072000 1.646000 
1 1 1   36   22   14 o   24.370   1.2460   24.720   1.7060   24.020   1.8160 0.7006000 2.492000 
1 1 1   36   22   15 o   30.830   0.9945   30.520   1.4520   31.140   1.3590 -0.6222000 1.989000 
1 1 1   36   22   16 o   57.670   0.6379   57.930   0.9293   57.410   0.8742 0.5189000 1.276000 
1 1 1   36   22   17 o   48.340   0.6915   50.070   0.9802   46.600   0.9756 3.470000 1.383000 
1 1 1   36   22   18 o   20.240   1.5010   19.330   2.2680   21.150   1.9650 -1.819000 3.001000 
1 1 1   36   22   19 o   26.200   1.2550   24.860   1.9790   27.540   1.5440 -2.674000 2.510000 
1 1 1   36   22   20 o   31.160   0.9945   30.930   1.4160   31.390   1.3970 -0.4648000 1.989000 
1 1 1   36   22   21 o   50.680   0.6880   50.160   0.9727   51.210   0.9734 -1.046000 1.376000 
1 1 1   36   22   22 o   68.580   0.6502   70.310   0.9952   66.850   0.8371 3.459000 1.300000 
1 1 1   36   22   23 o   25.680   1.2160   25.420   1.7860   25.950   1.6510 -0.5300000 2.433000 
1 1 1   36   22   24 o   11.500   2.4350   10.460   3.5390   12.540   3.3440 -2.079000 4.869000 
1 1 1   36   22   25 o   13.720   2.2040   11.910   3.4670   15.530   2.7230 -3.626000 4.408000 
1 1 1   36   22   26 o   16.950   1.8600   18.050   2.5450   15.860   2.7130 2.189000 3.720000 
1 1 1   36   22   27 o   26.520   1.2250   25.600   1.6520   27.440   1.8100 -1.845000 2.450000 
1 1 1   36   22   28 o   23.600   1.2820   23.210   1.8890   24.000   1.7340 -0.7826000 2.564000 
1 1 1   36   22   29 o   11.900   2.3390   13.720   3.2470   10.080   3.3670 3.638000 4.678000 
1 1 1   36   22   30 o   20.940   1.4080   19.790   2.1580   22.080   1.8100 -2.292000 2.817000 
1 1 1   36   22   31 o   12.710   2.0620   16.950   2.5410   8.4700   3.2480 8.482000 4.124000 
1 1 1   36   22   32 f   19.980   1.7480   24.390   1.9080   15.570   2.9310 8.823000 3.497000 
1 1 1   36   22   33 o   11.230   2.0820   7.5810   3.1590   14.880   2.7120 -7.303000 4.163000 
1 1 1   36   22   34 o   21.620   1.3130   20.090   2.0090   23.150   1.6910 -3.059000 2.626000 
1 1 1   36   22   35 o   8.8340   2.1700   10.980   3.2000   6.6850   2.9310 4.296000 4.339000 
1 1 1   36   22   36 o   7.3270   2.1930   7.1830   3.1710   7.4720   3.0310 -0.2885000 4.387000 
1 1 1   36   22   37 o   7.4790   2.2270   8.2920   3.3910   6.6660   2.8890 1.626000 4.455000 
1 1 1   36   22   38 o   12.650   2.0920   10.210   3.2970   15.080   2.5760 -4.876000 4.184000 
1 1 1   36   22   39 o   9.5210   2.1500   6.4720   3.0030   12.570   3.0790 -6.099000 4.301000 
1 1 1   36   22   40 o   6.7870   2.0180   8.8800   3.3150   4.6940   2.3010 4.186000 4.035000 
1 1 1   36   22   41 o   7.1960   2.2360   8.4270   3.5230   5.9650   2.7540 2.462000 4.472000 
1 1 1   36   22   42 o   8.7690   2.1870   6.0670   2.8080   11.470   3.3550 -5.404000 4.375000 
1 1 1   36   22   43 o   9.7460   2.0940   6.5510   2.9030   12.940   3.0200 -6.389000 4.189000 
1 1 1   36   22   44 o   19.910   1.4160   20.230   1.9750   19.590   2.0310 0.6380000 2.833000 
1 1 1   36   22   45 o   8.9610   2.5320   7.0580   3.1740   10.860   3.9460 -3.805000 5.064000 
1 1 1   36   23    0 o  103.400   0.8525  103.400   0.8525  103.400   0.8525 0.000000 0.000000 
1 1 1   36   23    1 o   93.180   0.5869   93.670   0.8342   92.690   0.8256 0.9783000 1.174000 
1 1 1   36   23    2 o   15.510   2.0030   16.760   2.5050   14.260   3.1270 2.501000 4.006000 
1 1 1   36   23    3 o   23.100   1.3030   22.270   1.9240   23.930   1.7580 -1.659000 2.606000 
1 1 1   36   23    4 o   15.300   2.0100   14.660   2.9990   15.930   2.6780 -1.272000 4.021000 
1 1 1   36   23    5 o   24.020   1.3010   23.410   1.9670   24.640   1.7020 -1.234000 2.601000 
1 1 1   36   23    6 o   9.2110   2.4220   9.3580   3.4890   9.0640   3.3620 0.2944000 4.845000 
1 1 1   36   23    7 o   38.390   0.8319   39.140   1.2240   37.640   1.1270 1.504000 1.664000 
1 1 1   36   23    8 o   47.880   0.7135   48.280   1.0160   47.480   1.0020 0.8039000 1.427000 
1 1 1   36   23    9 o   43.270   0.7407   42.960   1.0890   43.570   1.0040 -0.6078000 1.481000 
1 1 1   36   23   10 o   20.230   1.5210   19.240   2.2620   21.220   2.0350 -1.975000 3.043000 
1 1 1   36   23   11 f   41.390   0.7842   41.540   1.1040   41.240   1.1140 0.3032000 1.568000 
1 1 1   36   23   12 f   58.130   0.6148   58.190   0.8901   58.070   0.8481 0.1223000 1.230000 
1 1 1   36   23   13 o   38.250   0.8419   37.600   1.2210   38.900   1.1600 -1.302000 1.684000 
1 1 1   36   23   14 o   14.000   2.1720   15.930   2.6680   12.080   3.4290 3.849000 4.344000 
1 1 1   36   23   15 o   26.050   1.1810   26.430   1.6460   25.670   1.6930 0.7600000 2.361000 
1 1 1   36   23   16 o   24.870   1.1810   25.810   1.6990   23.920   1.6410 1.890000 2.362000 
1 1 1   36   23   17 o   25.580   1.1460   26.830   1.5350   24.330   1.7030 2.498000 2.293000 
1 1 1   36   23   18 o   16.820   1.8470   17.120   2.6040   16.530   2.6220 0.5927000 3.695000 
1 1 1   36   23   19 o   28.590   1.0650   27.730   1.5870   29.460   1.4200 -1.726000 2.130000 
1 1 1   36   23   20 o   33.710   0.9495   33.430   1.3600   34.000   1.3250 -0.5656000 1.899000 
1 1 1   36   23   21 o   61.510   0.6294   60.580   0.9133   62.450   0.8664 -1.866000 1.259000 
1 1 1   36   23   22 o   79.400   0.5816   79.090   0.8279   79.700   0.8171 -0.6153000 1.163000 
1 1 1   36   23   23 o   15.230   1.9890   13.910   3.0790   16.540   2.5190 -2.629000 3.979000 
1 1 1   36   23   24 o   25.440   1.2130   25.470   1.7880   25.410   1.6400 0.6073000E-01 2.426000 
1 1 1   36   23   25 o   14.300   2.3500   15.670   2.9320   12.930   3.6740 2.738000 4.701000 
1 1 1   36   23   26 o   23.080   1.2740   22.180   1.9390   23.990   1.6530 -1.814000 2.548000 
1 1 1   36   23   27 o   35.550   0.8697   35.400   1.2600   35.710   1.1990 -0.3051000 1.739000 
1 1 1   36   23   28 o   13.260   2.1670   15.870   2.7400   10.640   3.3570 5.231000 4.334000 
1 1 1   36   23   29 f   22.020   1.3350   21.840   1.9200   22.210   1.8540 -0.3717000 2.669000 
1 1 1   36   23   30 o   30.640   0.9486   30.750   1.3820   30.540   1.3000 0.2066000 1.897000 
1 1 1   36   23   31 o   11.220   2.1650   7.8000   3.3650   14.630   2.7240 -6.832000 4.329000 
1 1 1   36   23   32 o   10.510   2.2000   8.1510   3.2540   12.870   2.9600 -4.717000 4.399000 
1 1 1   36   23   33 o   8.3350   2.3260   7.9600   3.3450   8.7100   3.2320 -0.7501000 4.652000 
1 1 1   36   23   34 o   25.100   1.2590   23.640   2.0190   26.560   1.5060 -2.924000 2.519000 
1 1 1   36   23   35 o   11.010   2.3990   10.040   3.6500   11.980   3.1140 -1.940000 4.798000 
1 1 1   36   23   36 o   10.590   2.1000   8.2560   3.1290   12.920   2.8010 -4.660000 4.200000 
1 1 1   36   23   37 o   10.420   2.1430   8.0720   3.1530   12.760   2.9050 -4.688000 4.287000 
1 1 1   36   23   38 o   7.9280   2.2390   7.0690   3.0140   8.7880   3.3120 -1.719000 4.478000 
1 1 1   36   23   39 o   18.770   1.7410   19.170   2.5250   18.370   2.3980 0.8018000 3.482000 
1 1 1   36   23   40 o   22.600   1.5340   20.760   2.6300   24.430   1.5820 -3.679000 3.069000 
1 1 1   36   23   41 o   6.0070   1.9540   6.4700   2.9020   5.5450   2.6180 0.9247000 3.908000 
1 1 1   36   23   42 o   10.090   2.3670   10.290   3.3300   9.8860   3.3660 0.4013000 4.735000 
1 1 1   36   23   43 f   9.2960   2.1760   11.740   3.2010   6.8550   2.9490 4.881000 4.353000 
1 1 1   36   23   44 o   7.1060   2.1050   5.7870   2.6960   8.4240   3.2340 -2.636000 4.210000 
1 1 1   36   24    0 o   38.710   1.1590   38.710   1.1590   38.710   1.1590 0.000000 0.000000 
1 1 1   36   24    1 o   64.030   0.6174   63.920   0.8860   64.130   0.8601 -0.2099000 1.235000 
1 1 1   36   24    2 o   43.870   0.7705   43.890   1.0550   43.840   1.1230 0.4500000E-01 1.541000 
1 1 1   36   24    3 o   15.920   1.9590   16.480   2.6300   15.360   2.9040 1.120000 3.918000 
1 1 1   36   24    4 o   38.160   0.8698   37.310   1.2440   39.020   1.2160 -1.710000 1.740000 
1 1 1   36   24    5 o   36.300   0.8569   35.410   1.2730   37.200   1.1470 -1.787000 1.714000 
1 1 1   36   24    6 o   39.330   0.8304   38.580   1.2250   40.070   1.1210 -1.496000 1.661000 
1 1 1   36   24    7 o   35.160   0.8944   34.970   1.2730   35.350   1.2570 -0.3831000 1.789000 
1 1 1   36   24    8 o   58.580   0.6273   58.260   0.8951   58.910   0.8789 -0.6473000 1.255000 
1 1 1   36   24    9 o   46.750   0.7298   47.010   1.0510   46.480   1.0120 0.5273000 1.460000 
1 1 1   36   24   10 o   18.590   1.6280   17.120   2.4470   20.070   2.1480 -2.945000 3.256000 
1 1 1   36   24   11 o   33.970   0.8993   34.020   1.2640   33.920   1.2790 0.1014000 1.799000 
1 1 1   36   24   12 o   37.950   0.8643   37.490   1.2290   38.420   1.2160 -0.9269000 1.729000 
1 1 1   36   24   13 o   9.5320   2.4150   10.500   3.4900   8.5650   3.3410 1.933000 4.831000 
1 1 1   36   24   14 o   27.190   1.1210   27.970   1.5850   26.410   1.5860 1.563000 2.242000 
1 1 1   36   24   15 o   14.290   2.3950   13.440   3.9010   15.140   2.7790 -1.691000 4.789000 
1 1 1   36   24   16 o   8.4530   2.3480   7.8180   3.2390   9.0880   3.3990 -1.270000 4.695000 
1 1 1   36   24   17 f   28.440   1.0600   29.200   1.4990   27.680   1.5000 1.523000 2.121000 
1 1 1   36   24   18 o   30.980   0.9983   30.630   1.4350   31.330   1.3880 -0.6904000 1.997000 
1 1 1   36   24   19 o   47.070   0.8717   48.180   1.1480   45.960   1.3120 2.226000 1.743000 
1 1 1   36   24   20 o   23.270   1.4370   24.650   2.0720   21.890   1.9930 2.758000 2.875000 
1 1 1   36   24   21 o   24.350   1.2450   23.650   1.8050   25.050   1.7160 -1.399000 2.490000 
1 1 1   36   24   22 o   49.010   0.7042   49.210   1.0130   48.820   0.9783 0.3906000 1.408000 
1 1 1   36   24   23 o   29.930   1.0380   28.120   1.5380   31.740   1.3950 -3.618000 2.076000 
1 1 1   36   24   24 o   23.430   1.6940   21.860   2.9180   25.000   1.7210 -3.142000 3.388000 
1 1 1   36   24   25 o   23.610   1.4560   21.320   2.4470   25.910   1.5780 -4.591000 2.912000 
1 1 1   36   24   26 o   10.510   2.3850   10.800   3.4140   10.220   3.3320 0.5839000 4.771000 
1 1 1   36   24   27 o   16.610   1.8600   16.200   2.7870   17.030   2.4630 -0.8236000 3.719000 
1 1 1   36   24   28 o   25.020   1.1590   23.420   1.7840   26.620   1.4810 -3.202000 2.319000 
1 1 1   36   24   29 o   6.5960   2.0770   6.4360   2.9240   6.7560   2.9510 -0.3200000 4.154000 
1 1 1   36   24   30 f   30.120   1.0220   27.940   1.4520   32.300   1.4370 -4.353000 2.043000 
1 1 1   36   24   31 f   7.3250   2.2800   7.2470   3.2350   7.4040   3.2140 -0.1577000 4.560000 
1 1 1   36   24   32 o   18.640   1.7020   20.120   2.4110   17.160   2.4040 2.959000 3.405000 
1 1 1   36   24   33 o   8.3850   1.9670   4.8190   2.3680   11.950   3.1410 -7.132000 3.934000 
1 1 1   36   24   34 o   9.8090   2.1450   6.6260   3.0460   12.990   3.0220 -6.366000 4.290000 
1 1 1   36   24   35 o   7.9870   2.1760   6.3930   2.8680   9.5810   3.2730 -3.188000 4.351000 
1 1 1   36   24   36 o   18.780   1.4510   20.120   1.9520   17.450   2.1470 2.669000 2.902000 
1 1 1   36   24   37 o   10.930   2.0230   7.2280   3.0790   14.630   2.6250 -7.402000 4.046000 
1 1 1   36   24   38 f   9.1480   2.5140   9.2580   3.6410   9.0380   3.4660 0.2201000 5.027000 
1 1 1   36   24   39 o   17.000   1.9470   16.480   3.1110   17.520   2.3400 -1.041000 3.893000 
1 1 1   36   24   40 o   32.570   0.8980   32.200   1.2320   32.950   1.3070 -0.7542000 1.796000 
1 1 1   36   24   41 o   10.740   2.3020   9.7520   3.2630   11.730   3.2470 -1.978000 4.603000 
1 1 1   36   24   42 o   9.6700   2.2130   10.300   3.2050   9.0380   3.0530 1.263000 4.426000 
1 1 1   36   24   43 o   6.2790   1.9680   6.0550   2.7540   6.5030   2.8120 -0.4477000 3.936000 
1 1 1   36   25    0 o   45.290   1.0420   45.290   1.0420   45.290   1.0420 0.000000 0.000000 
1 1 1   36   25    1 o   27.760   1.1510   28.350   1.5580   27.170   1.6940 1.173000 2.302000 
1 1 1   36   25    2 o   7.6740   2.2590   6.1770   2.8640   9.1710   3.4950 -2.995000 4.518000 
1 1 1   36   25    3 o   28.650   1.1280   27.770   1.6820   29.520   1.5040 -1.752000 2.256000 
1 1 1   36   25    4 o   38.100   0.8673   38.730   1.2260   37.470   1.2270 1.260000 1.735000 
1 1 1   36   25    5 f   36.200   0.8968   35.530   1.2990   36.880   1.2360 -1.352000 1.794000 
1 1 1   36   25    6 o   16.840   1.8940   17.720   2.5970   15.970   2.7580 1.756000 3.788000 
1 1 1   36   25    7 o   19.970   1.5630   19.140   2.3590   20.800   2.0520 -1.659000 3.126000 
1 1 1   36   25    8 o   36.080   0.8920   34.560   1.3630   37.600   1.1520 -3.046000 1.784000 
1 1 1   36   25    9 o   55.420   0.6756   54.400   0.9747   56.450   0.9359 -2.046000 1.351000 
1 1 1   36   25   10 o   46.220   0.7184   45.890   1.0260   46.550   1.0060 -0.6601000 1.437000 
1 1 1   36   25   11 o   47.850   0.7056   47.980   1.0170   47.730   0.9783 0.2480000 1.411000 
1 1 1   36   25   12 o   54.000   0.6742   54.260   0.9563   53.730   0.9507 0.5327000 1.348000 
1 1 1   36   25   13 o   38.710   0.8420   39.200   1.2620   38.210   1.1150 0.9879000 1.684000 
1 1 1   36   25   14 o   41.200   0.7843   41.270   1.1330   41.120   1.0850 0.1552000 1.569000 
1 1 1   36   25   15 f   6.1030   1.9930   5.3130   2.5540   6.8920   3.0590 -1.579000 3.985000 
1 1 1   36   25   16 o   7.3010   2.2660   7.3580   3.1960   7.2450   3.2130 0.1125000 4.532000 
1 1 1   36   25   17 o   43.680   0.8104   43.590   1.1450   43.770   1.1470 -0.1751000 1.621000 
1 1 1   36   25   18 o   29.900   1.0520   29.310   1.5360   30.500   1.4380 -1.191000 2.104000 
1 1 1   36   25   19 o   15.670   1.9940   17.720   2.4750   13.610   3.1270 4.117000 3.988000 
1 1 1   36   25   20 o   23.740   1.2930   23.440   1.8520   24.030   1.8040 -0.5901000 2.585000 
1 1 1   36   25   21 o   21.350   1.4550   19.510   2.2330   23.180   1.8660 -3.663000 2.910000 
1 1 1   36   25   22 o   45.420   0.7355   45.280   1.0480   45.550   1.0330 -0.2686000 1.471000 
1 1 1   36   25   23 o   29.090   1.4190   30.160   1.9400   28.030   2.0710 2.130000 2.837000 
1 1 1   36   25   24 o   6.3080   2.0050   4.6880   2.3310   7.9280   3.2630 -3.240000 4.010000 
1 1 1   36   25   25 o   32.000   0.9427   30.810   1.3910   33.200   1.2720 -2.393000 1.885000 
1 1 1   36   25   26 o   26.210   1.1330   25.300   1.7050   27.110   1.4940 -1.806000 2.267000 
1 1 1   36   25   27 o   13.800   2.1690   15.350   2.8470   12.250   3.2740 3.102000 4.339000 
1 1 1   36   25   28 o   9.3780   2.4390   9.8500   3.6450   8.9060   3.2420 0.9442000 4.878000 
1 1 1   36   25   29 o   20.920   1.9430   27.670   2.1200   14.170   3.2560 13.50000 3.885000 
1 1 1   36   25   30 o   6.0010   1.9660   7.2200   3.1560   4.7830   2.3450 2.437000 3.932000 
1 1 1   36   25   31 o   15.040   1.9030   13.030   2.9180   17.050   2.4440 -4.025000 3.806000 
1 1 1   36   25   32 o   34.970   0.8420   34.800   1.2120   35.150   1.1690 -0.3473000 1.684000 
1 1 1   36   25   33 o   11.080   2.0820   7.0430   3.1430   15.130   2.7300 -8.083000 4.163000 
1 1 1   36   25   34 o   6.2870   1.9760   7.5910   3.1240   4.9820   2.4190 2.609000 3.951000 
1 1 1   36   25   35 o   8.7800   2.2370   10.320   3.3010   7.2390   3.0200 3.081000 4.474000 
1 1 1   36   25   36 o   15.710   1.7830   14.250   2.7330   17.170   2.2910 -2.922000 3.566000 
1 1 1   36   25   37 o   8.8070   2.3720   7.5580   3.1670   10.060   3.5320 -2.499000 4.744000 
1 1 1   36   25   38 o   22.260   1.6950   22.050   2.2910   22.470   2.4970 -0.4257000 3.389000 
1 1 1   36   25   39 o   8.5460   2.2700   7.9220   3.2390   9.1700   3.1800 -1.248000 4.539000 
1 1 1   36   25   40 o   16.200   1.6680   17.360   2.2860   15.050   2.4290 2.308000 3.336000 
1 1 1   36   25   41 o   12.870   2.0440   11.980   3.1520   13.760   2.6030 -1.776000 4.088000 
1 1 1   36   25   42 o   8.3340   2.2150   8.1790   3.2090   8.4890   3.0530 -0.3103000 4.429000 
1 1 1   36   25   43 o   19.500   2.6460   18.920   4.5350   20.080   2.7260 -1.156000 5.291000 
1 1 1   36   26    0 o   16.010   2.7500   16.010   2.7500   16.010   2.7500 0.000000 0.000000 
1 1 1   36   26    1 o   22.970   1.4280   25.640   1.7380   20.300   2.2680 5.337000 2.857000 
1 1 1   36   26    2 o   15.630   2.0660   16.460   2.6570   14.790   3.1640 1.669000 4.132000 
1 1 1   36   26    3 o   16.580   2.0110   15.210   3.1360   17.960   2.5190 -2.753000 4.023000 
1 1 1   36   26    4 o   39.850   0.8584   39.730   1.2770   39.970   1.1470 -0.2361000 1.717000 
1 1 1   36   26    5 o   23.520   1.3710   22.290   2.0650   24.750   1.8060 -2.456000 2.743000 
1 1 1   36   26    6 f   20.520   1.5830   18.390   2.5320   22.650   1.9010 -4.261000 3.167000 
1 1 1   36   26    7 o   11.940   2.4590   12.840   3.4380   11.040   3.5160 1.795000 4.918000 
1 1 1   36   26    8 o   24.230   1.2900   25.560   1.7530   22.910   1.8930 2.649000 2.580000 
1 1 1   36   26    9 o   22.670   1.4340   21.480   2.1130   23.850   1.9390 -2.372000 2.868000 
1 1 1   36   26   10 o   33.230   0.9371   32.760   1.3450   33.700   1.3050 -0.9389000 1.874000 
1 1 1   36   26   11 o   31.740   0.9828   31.910   1.4140   31.580   1.3650 0.3322000 1.966000 
1 1 1   36   26   12 o   23.070   1.3740   23.350   1.9380   22.790   1.9490 0.5640000 2.749000 
1 1 1   36   26   13 o   18.580   1.7450   21.650   2.1350   15.520   2.7600 6.127000 3.489000 
1 1 1   36   26   14 f   50.890   0.7212   51.190   0.9509   50.600   1.0850 0.5939000 1.442000 
1 1 1   36   26   15 o   31.790   1.0730   31.780   1.3500   31.790   1.6670 -0.6367000E-02 2.145000 
1 1 1   36   26   16 o   29.430   1.0680   29.080   1.5800   29.780   1.4390 -0.6980000 2.137000 
1 1 1   36   26   17 o   23.210   1.3830   23.170   1.9110   23.260   2.0000 -0.8800000E-01 2.766000 
1 1 1   36   26   18 o   13.910   2.1600   12.230   3.3180   15.590   2.7650 -3.359000 4.319000 
1 1 1   36   26   19 o   22.270   1.3480   21.510   2.0280   23.020   1.7750 -1.503000 2.695000 
1 1 1   36   26   20 o   26.460   1.1550   27.370   1.6060   25.550   1.6610 1.827000 2.310000 
1 1 1   36   26   21 o   45.940   0.7350   45.220   1.0580   46.670   1.0210 -1.456000 1.470000 
1 1 1   36   26   22 o   20.910   1.5380   23.340   1.9610   18.480   2.3700 4.862000 3.076000 
1 1 1   36   26   23 f   18.980   1.5400   18.690   2.2550   19.280   2.0990 -0.5854000 3.080000 
1 1 1   36   26   24 o   25.200   1.2240   25.160   1.7540   25.240   1.7090 -0.7937000E-01 2.449000 
1 1 1   36   26   25 o   27.480   1.1170   28.080   1.6540   26.870   1.5020 1.209000 2.235000 
1 1 1   36   26   26 o   15.990   1.8960   16.580   2.7080   15.400   2.6550 1.183000 3.792000 
1 1 1   36   26   27 o   7.9240   2.1930   9.2820   3.2390   6.5670   2.9580 2.714000 4.386000 
1 1 1   36   26   28 o   40.040   0.8830   39.550   1.3190   40.540   1.1740 -0.9888000 1.766000 
1 1 1   36   26   29 o   4.5680   1.5980   5.0000   2.4300   4.1360   2.0760 0.8637000 3.196000 
1 1 1   36   26   30 o   9.5630   2.2950   9.0810   3.2110   10.040   3.2790 -0.9634000 4.589000 
1 1 1   36   26   31 o   5.7280   1.8660   6.5920   2.8810   4.8630   2.3720 1.729000 3.732000 
1 1 1   36   26   32 o   18.390   1.8720   15.030   3.1230   21.750   2.0640 -6.719000 3.744000 
1 1 1   36   26   33 o   17.480   1.6080   19.270   2.0420   15.680   2.4860 3.592000 3.217000 
1 1 1   36   26   34 o   18.540   1.4350   18.620   2.0840   18.450   1.9750 0.1739000 2.871000 
1 1 1   36   26   35 o   9.7200   2.2780   9.7010   3.2300   9.7380   3.2140 -0.3721000E-01 4.557000 
1 1 1   36   26   36 o   5.0340   1.7080   5.2130   2.4910   4.8560   2.3360 0.3569000 3.415000 
1 1 1   36   26   37 o   17.300   1.8160   21.220   2.1460   13.380   2.9310 7.839000 3.632000 
1 1 1   36   26   38 o   27.430   1.0080   27.950   1.4940   26.900   1.3530 1.053000 2.016000 
1 1 1   36   26   39 o   6.4700   2.0100   6.0740   2.7900   6.8660   2.8950 -0.7920000 4.021000 
1 1 1   36   26   40 o   23.190   1.1720   23.830   1.6360   22.550   1.6770 1.276000 2.343000 
1 1 1   36   26   41 o   12.060   2.1660   13.450   2.8720   10.660   3.2440 2.795000 4.332000 
1 1 1   36   26   42 o   9.4230   2.2870   8.2490   3.1840   10.600   3.2830 -2.346000 4.573000 
1 1 1   36   27    0 o   11.020   3.6150   11.020   3.6150   11.020   3.6150 0.000000 0.000000 
1 1 1   36   27    1 o   10.340   2.4470   11.930   3.4690   8.7630   3.4520 3.164000 4.894000 
1 1 1   36   27    2 o   20.780   1.4660   20.490   2.1090   21.070   2.0370 -0.5778000 2.932000 
1 1 1   36   27    3 o   32.680   1.0420   32.970   1.4820   32.390   1.4660 0.5825000 2.084000 
1 1 1   36   27    4 o   27.900   1.1840   27.830   1.6200   27.980   1.7290 -0.1506000 2.369000 
1 1 1   36   27    5 o   14.630   2.1860   14.100   3.2600   15.160   2.9120 -1.055000 4.371000 
1 1 1   36   27    6 o   11.580   2.4020   10.650   3.4450   12.500   3.3490 -1.855000 4.805000 
1 1 1   36   27    7 o   62.600   0.6340   62.350   0.9056   62.850   0.8877 -0.5002000 1.268000 
1 1 1   36   27    8 o   26.550   1.1580   25.710   1.6800   27.380   1.5930 -1.666000 2.316000 
1 1 1   36   27    9 o   27.330   1.2000   26.460   1.7430   28.200   1.6500 -1.736000 2.400000 
1 1 1   36   27   10 o   51.150   0.6830   50.750   0.9662   51.540   0.9657 -0.7907000 1.366000 
1 1 1   36   27   11 o   51.390   0.6738   51.710   0.9540   51.060   0.9518 0.6483000 1.348000 
1 1 1   36   27   12 o   29.520   1.1520   30.370   1.6280   28.680   1.6320 1.691000 2.305000 
1 1 1   36   27   13 o   48.550   0.7749   48.180   1.0750   48.920   1.1160 -0.7361000 1.550000 
1 1 1   36   27   14 o   41.160   0.7924   41.780   1.1160   40.540   1.1260 1.239000 1.585000 
1 1 1   36   27   15 o   27.910   1.1230   30.090   1.4500   25.720   1.7150 4.368000 2.246000 
1 1 1   36   27   16 o   23.570   1.3290   22.530   1.9970   24.600   1.7540 -2.066000 2.658000 
1 1 1   36   27   17 f   8.9600   2.4080   8.5580   3.3940   9.3620   3.4160 -0.8035000 4.815000 
1 1 1   36   27   18 f   15.740   1.9890   17.010   2.6000   14.470   3.0100 2.541000 3.977000 
1 1 1   36   27   19 o   12.760   2.2620   11.490   3.3700   14.040   3.0170 -2.550000 4.523000 
1 1 1   36   27   20 o   23.630   1.5750   28.200   2.1660   19.060   2.2880 9.131000 3.151000 
1 1 1   36   27   21 o   36.520   0.8958   35.860   1.3660   37.170   1.1590 -1.303000 1.792000 
1 1 1   36   27   22 o   19.780   1.6510   21.200   2.3940   18.360   2.2740 2.845000 3.301000 
1 1 1   36   27   23 o   19.070   1.6010   18.850   2.4400   19.300   2.0730 -0.4550000 3.201000 
1 1 1   36   27   24 o   17.000   1.7720   14.700   2.7690   19.300   2.2120 -4.595000 3.544000 
1 1 1   36   27   25 o   19.860   1.4180   18.970   2.1060   20.760   1.9010 -1.787000 2.837000 
1 1 1   36   27   26 o   5.4060   1.8050   4.4400   2.2030   6.3710   2.8600 -1.931000 3.610000 
1 1 1   36   27   27 o   22.420   1.4020   21.460   2.2060   23.390   1.7300 -1.929000 2.803000 
1 1 1   36   27   28 o   6.2460   1.9970   6.9980   3.0340   5.4940   2.5970 1.505000 3.994000 
1 1 1   36   27   29 o   23.150   1.1830   21.780   1.7650   24.520   1.5770 -2.731000 2.367000 
1 1 1   36   27   30 o   18.580   1.5220   20.100   1.9330   17.060   2.3520 3.036000 3.045000 
1 1 1   36   27   31 o   9.1490   2.6270   8.9110   3.6960   9.3870   3.7330 -0.4756000 5.253000 
1 1 1   36   27   32 o   19.020   1.4170   19.690   1.8610   18.360   2.1390 1.334000 2.835000 
1 1 1   36   27   33 o   9.6490   2.1560   8.9080   3.1140   10.390   2.9820 -1.483000 4.312000 
1 1 1   36   27   34 o   27.480   0.9433   28.080   1.3730   26.870   1.2930 1.209000 1.887000 
1 1 1   36   27   35 o   6.4410   1.9910   6.7610   2.9110   6.1210   2.7170 0.6401000 3.982000 
1 1 1   36   27   36 o   19.740   1.7630   24.600   1.8340   14.880   3.0120 9.718000 3.526000 
1 1 1   36   27   37 o   34.590   0.8324   34.220   1.1670   34.960   1.1870 -0.7446000 1.665000 
1 1 1   36   27   38 o   18.000   1.5520   19.040   1.9910   16.960   2.3810 2.081000 3.103000 
1 1 1   36   27   39 o   13.870   1.9810   16.720   2.3360   11.030   3.1990 5.698000 3.961000 
1 1 1   36   27   40 o   8.8330   2.1630   11.050   3.1860   6.6180   2.9260 4.430000 4.326000 
1 1 1   36   27   41 o   6.4830   1.9940   7.9040   3.1640   5.0620   2.4270 2.842000 3.987000 
1 1 1   36   28    0 o   7.6470   3.3140   7.6470   3.3140   7.6470   3.3140 0.000000 0.000000 
1 1 1   36   28    1 o   35.970   0.9283   36.300   1.2910   35.630   1.3340 0.6769000 1.857000 
1 1 1   36   28    2 o   49.150   0.7042   48.920   0.9941   49.390   0.9976 -0.4728000 1.408000 
1 1 1   36   28    3 o   19.190   1.7730   18.880   2.6160   19.500   2.3940 -0.6180000 3.547000 
1 1 1   36   28    4 o   56.840   0.6866   56.050   0.9568   57.640   0.9850 -1.597000 1.373000 
1 1 1   36   28    5 o   11.880   2.4750   13.580   3.3990   10.170   3.5980 3.409000 4.950000 
1 1 1   36   28    6 o   27.920   1.2140   29.930   1.4860   25.910   1.9200 4.015000 2.428000 
1 1 1   36   28    7 o   47.970   0.8097   48.860   1.0490   47.080   1.2340 1.788000 1.619000 
1 1 1   36   28    8 o   39.570   0.8462   38.790   1.1690   40.340   1.2240 -1.558000 1.692000 
1 1 1   36   28    9 o   24.050   1.3320   23.680   1.8810   24.430   1.8860 -0.7504000 2.663000 
1 1 1   36   28   10 f   47.210   0.7628   46.860   1.0720   47.560   1.0860 -0.6959000 1.526000 
1 1 1   36   28   11 o   62.030   0.6424   60.480   0.9233   63.580   0.8935 -3.099000 1.285000 
1 1 1   36   28   12 o   56.050   0.6679   56.430   0.9391   55.670   0.9499 0.7687000 1.336000 
1 1 1   36   28   13 o   17.440   1.8570   19.030   2.3950   15.850   2.8380 3.175000 3.714000 
1 1 1   36   28   14 o   22.540   1.3480   22.850   1.9620   22.220   1.8470 0.6252000 2.695000 
1 1 1   36   28   15 o   43.100   0.7754   42.950   1.1130   43.240   1.0800 -0.2872000 1.551000 
1 1 1   36   28   16 o   48.700   0.7000   47.110   0.9746   50.290   1.0050 -3.183000 1.400000 
1 1 1   36   28   17 o   7.9070   2.3430   7.5220   3.3110   8.2910   3.3150 -0.7689000 4.686000 
1 1 1   36   28   18 o   26.600   1.4660   24.580   2.5010   28.610   1.5300 -4.034000 2.932000 
1 1 1   36   28   19 o   9.5810   2.2430   13.090   3.4770   6.0750   2.8330 7.011000 4.485000 
1 1 1   36   28   20 o   17.820   1.7040   16.610   2.5500   19.030   2.2630 -2.426000 3.409000 
1 1 1   36   28   21 o   7.6660   2.2330   7.5460   3.1440   7.7860   3.1730 -0.2405000 4.467000 
1 1 1   36   28   22 o   27.570   1.0580   25.910   1.5700   29.230   1.4200 -3.315000 2.117000 
1 1 1   36   28   23 o   25.080   1.1480   23.910   1.6650   26.240   1.5800 -2.324000 2.295000 
1 1 1   36   28   24 o   19.240   1.4750   18.550   2.1580   19.930   2.0100 -1.377000 2.949000 
1 1 1   36   28   25 o   9.8670   2.3140   8.2810   3.2190   11.450   3.3250 -3.171000 4.628000 
1 1 1   36   28   26 o   20.280   1.3530   20.180   1.9370   20.380   1.8890 -0.2024000 2.706000 
1 1 1   36   28   27 o   13.190   2.1730   14.380   2.6590   11.990   3.4380 2.396000 4.347000 
1 1 1   36   28   28 o   15.920   1.7200   14.310   2.6520   17.530   2.1900 -3.225000 3.439000 
1 1 1   36   28   29 o   12.160   2.0500   12.240   3.0710   12.070   2.7150 0.1682000 4.099000 
1 1 1   36   28   30 o   15.600   1.8230   12.080   3.0270   19.110   2.0340 -7.033000 3.646000 
1 1 1   36   28   31 o   5.8440   1.8810   6.1430   2.7640   5.5460   2.5540 0.5968000 3.763000 
1 1 1   36   28   32 o   11.780   2.0090   15.180   2.4610   8.3900   3.1760 6.786000 4.018000 
1 1 1   36   28   33 o   11.240   2.2270   10.250   3.1910   12.230   3.1080 -1.978000 4.455000 
1 1 1   36   28   34 o   5.2210   1.7740   5.7060   2.6770   4.7360   2.3270 0.9709000 3.547000 
1 1 1   36   28   35 o   7.4510   2.2790   9.2550   3.7070   5.6470   2.6530 3.608000 4.559000 
1 1 1   36   28   36 o   14.890   1.9240   16.340   2.3130   13.440   3.0750 2.901000 3.848000 
1 1 1   36   28   37 o   25.110   1.1120   23.670   1.6320   26.550   1.5120 -2.880000 2.224000 
1 1 1   36   28   38 o   13.910   1.9610   13.150   2.8480   14.660   2.6970 -1.511000 3.923000 
1 1 1   36   28   39 o   12.710   2.0590   11.920   3.0630   13.500   2.7530 -1.587000 4.118000 
1 1 1   36   28   40 o   6.6560   2.0740   6.9100   2.9840   6.4020   2.8820 0.5078000 4.148000 
1 1 1   36   29    0 o   59.640   0.9288   59.640   0.9288   59.640   0.9288 0.000000 0.000000 
1 1 1   36   29    1 o   10.190   2.5430   10.530   3.5980   9.8500   3.5950 0.6801000 5.086000 
1 1 1   36   29    2 o   34.360   1.0220   35.480   1.4130   33.240   1.4760 2.242000 2.043000 
1 1 1   36   29    3 o   64.110   0.6407   64.830   0.9232   63.390   0.8888 1.444000 1.281000 
1 1 1   36   29    4 o   27.790   1.2950   28.450   1.7010   27.140   1.9520 1.314000 2.590000 
1 1 1   36   29    5 o   55.920   0.7386   56.280   0.9513   55.550   1.1300 0.7366000 1.477000 
1 1 1   36   29    6 o   17.700   2.0520   19.360   2.5540   16.050   3.2110 3.307000 4.103000 
1 1 1   36   29    7 f   33.380   1.0490   32.970   1.3960   33.780   1.5670 -0.8078000 2.099000 
1 1 1   36   29    8 o   18.560   2.0330   21.070   2.2690   16.040   3.3730 5.029000 4.065000 
1 1 1   36   29    9 o   36.900   0.8835   37.000   1.2360   36.810   1.2620 0.1965000 1.767000 
1 1 1   36   29   10 o   44.570   0.7696   44.620   1.0680   44.520   1.1090 0.9637000E-01 1.539000 
1 1 1   36   29   11 o   23.000   1.3780   23.260   1.8980   22.740   2.0000 0.5173000 2.757000 
1 1 1   36   29   12 o   14.890   2.0440   13.950   3.0600   15.830   2.7120 -1.886000 4.089000 
1 1 1   36   29   13 o   14.000   2.3180   15.640   3.2460   12.370   3.3090 3.270000 4.635000 
1 1 1   36   29   14 o   43.080   0.8710   43.110   1.3410   43.050   1.1110 0.5913000E-01 1.742000 
1 1 1   36   29   15 o   32.290   0.9439   32.070   1.2760   32.500   1.3910 -0.4289000 1.888000 
1 1 1   36   29   16 o   33.220   1.0440   34.870   1.5600   31.570   1.3870 3.302000 2.088000 
1 1 1   36   29   17 o   25.030   1.4510   26.930   2.3100   23.140   1.7570 3.794000 2.902000 
1 1 1   36   29   18 o   7.8010   2.2410   6.3420   2.8780   9.2600   3.4370 -2.918000 4.483000 
1 1 1   36   29   19 o   13.830   2.1390   13.310   3.0330   14.350   3.0160 -1.040000 4.278000 
1 1 1   36   29   20 o   10.570   2.2200   8.3880   3.2220   12.750   3.0540 -4.359000 4.440000 
1 1 1   36   29   21 o   23.580   1.2300   24.290   1.6060   22.860   1.8630 1.422000 2.460000 
1 1 1   36   29   22 o   36.870   0.7906   35.950   1.1060   37.800   1.1310 -1.852000 1.581000 
1 1 1   36   29   23 o   20.760   1.4290   20.870   1.9880   20.640   2.0530 0.2332000 2.858000 
1 1 1   36   29   24 o   23.710   1.4060   19.280   2.1880   28.130   1.7660 -8.848000 2.811000 
1 1 1   36   29   25 o   8.9440   2.1960   8.1070   3.1520   9.7800   3.0590 -1.673000 4.393000 
1 1 1   36   29   26 o   21.890   1.3790   19.820   2.2700   23.950   1.5650 -4.124000 2.757000 
1 1 1   36   29   27 o   22.290   1.1550   22.120   1.7490   22.460   1.5090 -0.3383000 2.310000 
1 1 1   36   29   28 o   16.790   1.6140   17.510   2.1210   16.070   2.4340 1.435000 3.229000 
1 1 1   36   29   29 o   7.4280   2.0900   5.7330   2.6400   9.1230   3.2420 -3.390000 4.181000 
1 1 1   36   29   30 o   6.9340   2.1020   7.1510   3.0460   6.7160   2.8970 0.4352000 4.203000 
1 1 1   36   29   31 o   9.4560   2.2230   9.9030   3.1570   9.0090   3.1290 0.8946000 4.445000 
1 1 1   36   29   32 o   6.0120   1.9290   6.3650   2.8250   5.6600   2.6280 0.7052000 3.859000 
1 1 1   36   29   33 o   14.970   2.0360   17.050   2.7630   12.900   2.9910 4.146000 4.072000 
1 1 1   36   29   34 o   11.070   2.2270   15.680   3.3900   6.4610   2.8880 9.220000 4.454000 
1 1 1   36   29   35 o   9.5760   2.2160   11.830   3.1960   7.3230   3.0710 4.505000 4.433000 
1 1 1   36   29   36 o   8.4160   2.2610   7.7950   3.1410   9.0360   3.2520 -1.241000 4.522000 
1 1 1   36   29   37 o   24.850   1.0990   25.990   1.4910   23.710   1.6160 2.270000 2.199000 
1 1 1   36   29   38 o   13.940   2.0100   14.140   2.7660   13.740   2.9170 0.3948000 4.020000 
1 1 1   36   29   39 o   6.4440   1.9860   7.9030   3.1460   4.9850   2.4240 2.919000 3.971000 
1 1 1   36   30    0 o   14.050   3.3610   14.050   3.3610   14.050   3.3610 0.000000 0.000000 
1 1 1   36   30    1 o   63.300   0.6420   63.050   0.9178   63.550   0.8980 -0.5009000 1.284000 
1 1 1   36   30    2 f   33.740   0.9716   35.880   1.2930   31.590   1.4500 4.292000 1.943000 
1 1 1   36   30    3 o   23.430   1.3830   24.390   1.8810   22.470   2.0290 1.925000 2.766000 
1 1 1   36   30    4 o   36.510   0.9372   37.810   1.2320   35.210   1.4130 2.598000 1.874000 
1 1 1   36   30    5 o   11.670   2.0520   16.570   2.7380   6.7710   3.0570 9.799000 4.104000 
1 1 1   36   30    6 o   7.7340   2.3200   7.3110   3.2500   8.1580   3.3110 -0.8470000 4.640000 
1 1 1   36   30    7 o   35.170   0.9833   34.890   1.5020   35.450   1.2700 -0.5604000 1.967000 
1 1 1   36   30    8 o   27.450   1.0700   28.020   1.4270   26.890   1.5940 1.133000 2.139000 
1 1 1   36   30    9 o   58.170   0.6298   58.180   0.8716   58.150   0.9095 0.3286000E-01 1.260000 
1 1 1   36   30   10 o   61.900   0.6192   61.460   0.8406   62.350   0.9095 -0.8865000 1.238000 
1 1 1   36   30   11 o   19.770   1.6410   17.150   2.5650   22.390   2.0490 -5.241000 3.283000 
1 1 1   36   30   12 o   15.190   2.2280   14.070   3.4240   16.300   2.8520 -2.231000 4.457000 
1 1 1   36   30   13 o   25.420   1.2640   26.430   1.7810   24.410   1.7940 2.019000 2.528000 
1 1 1   36   30   14 o   32.100   1.0140   32.010   1.5110   32.180   1.3530 -0.1679000 2.028000 
1 1 1   36   30   15 o   6.9160   2.1210   5.9410   2.7610   7.8920   3.2220 -1.952000 4.243000 
1 1 1   36   30   16 o   48.560   0.6283   47.210   0.9293   49.910   0.8460 -2.698000 1.257000 
1 1 1   36   30   17 o   10.650   2.1980   12.400   3.1590   8.9010   3.0560 3.504000 4.395000 
1 1 1   36   30   18 o   12.010   2.1300   9.8570   3.4290   14.160   2.5290 -4.306000 4.261000 
1 1 1   36   30   19 o   16.700   1.5980   16.440   2.4330   16.960   2.0720 -0.5209000 3.196000 
1 1 1   36   30   20 o   13.500   1.9780   11.830   3.1610   15.170   2.3790 -3.346000 3.957000 
1 1 1   36   30   21 o   5.9000   1.9040   5.5630   2.6060   6.2360   2.7770 -0.6729000 3.808000 
1 1 1   36   30   22 o   37.030   0.9158   36.260   1.3450   37.800   1.2430 -1.535000 1.832000 
1 1 1   36   30   23 o   25.870   1.1090   25.790   1.5820   25.950   1.5540 -0.1617000 2.218000 
1 1 1   36   30   24 o   13.060   2.0220   10.750   3.1670   15.370   2.5140 -4.627000 4.043000 
1 1 1   36   30   25 o   14.050   1.8690   8.9410   3.2220   19.150   1.8940 -10.21000 3.738000 
1 1 1   36   30   26 o   9.3390   2.2760   9.3150   3.1940   9.3640   3.2430 -0.4986000E-01 4.552000 
1 1 1   36   30   27 o   19.450   1.3720   19.840   1.8830   19.070   1.9950 0.7706000 2.743000 
1 1 1   36   30   28 o   8.4310   2.2280   7.7040   3.1120   9.1580   3.1910 -1.455000 4.457000 
1 1 1   36   30   29 f   7.9930   2.1210   6.2790   2.8140   9.7070   3.1750 -3.428000 4.242000 
1 1 1   36   30   30 o   9.5510   2.1760   7.3390   3.0340   11.760   3.1200 -4.424000 4.352000 
1 1 1   36   30   31 o   10.970   2.0150   14.380   2.5670   7.5600   3.1070 6.820000 4.030000 
1 1 1   36   30   32 o   12.740   2.3450   12.950   3.0460   12.530   3.5670 0.4177000 4.690000 
1 1 1   36   30   33 o   14.540   2.0910   18.960   2.5260   10.110   3.3340 8.854000 4.183000 
1 1 1   36   30   34 o   7.5990   2.1950   6.7650   2.9830   8.4330   3.2200 -1.668000 4.389000 
1 1 1   36   30   35 o   15.890   1.7560   16.750   2.3670   15.040   2.5960 1.707000 3.512000 
1 1 1   36   30   36 o   19.130   1.4830   17.420   2.2520   20.850   1.9290 -3.434000 2.965000 
1 1 1   36   30   37 o   13.730   2.0190   13.480   2.9640   13.980   2.7430 -0.5008000 4.038000 
1 1 1   36   30   38 o   10.690   2.3500   10.170   3.3620   11.200   3.2850 -1.029000 4.701000 
1 1 1   36   31    0 o   8.8500   3.3680   8.8500   3.3680   8.8500   3.3680 0.000000 0.000000 
1 1 1   36   31    1 o   22.130   1.3710   22.090   1.9420   22.160   1.9350 -0.7126000E-01 2.741000 
1 1 1   36   31    2 o   17.410   1.7960   15.400   2.7810   19.420   2.2720 -4.020000 3.591000 
1 1 1   36   31    3 o   23.200   1.2920   23.680   1.8020   22.720   1.8530 0.9549000 2.585000 
1 1 1   36   31    4 o   39.640   0.8189   40.440   1.1830   38.830   1.1320 1.604000 1.638000 
1 1 1   36   31    5 o   50.190   0.6813   48.830   0.9663   51.560   0.9609 -2.732000 1.363000 
1 1 1   36   31    6 o   26.680   1.1390   26.860   1.6630   26.500   1.5560 0.3600000 2.277000 
1 1 1   36   31    7 o   32.260   0.9675   31.880   1.4250   32.650   1.3090 -0.7675000 1.935000 
1 1 1   36   31    8 o   5.1710   1.7810   4.6620   2.3200   5.6790   2.7020 -1.018000 3.562000 
1 1 1   36   31    9 o   17.760   1.7640   15.720   2.7770   19.810   2.1750 -4.088000 3.527000 
1 1 1   36   31   10 o   41.950   0.8195   43.670   1.0450   40.230   1.2630 3.438000 1.639000 
1 1 1   36   31   11 o   26.220   1.2400   25.220   1.9900   27.210   1.4800 -1.990000 2.481000 
1 1 1   36   31   12 o   27.740   1.0230   26.940   1.4770   28.530   1.4160 -1.586000 2.046000 
1 1 1   36   31   13 o   42.350   0.7574   42.570   1.0770   42.120   1.0660 0.4546000 1.515000 
1 1 1   36   31   14 o   8.2400   2.1860   6.4390   2.8790   10.040   3.2910 -3.602000 4.372000 
1 1 1   36   31   15 o   17.600   1.5770   17.430   2.2430   17.760   2.2180 -0.3351000 3.154000 
1 1 1   36   31   16 o   27.820   1.0450   29.200   1.4160   26.440   1.5370 2.760000 2.090000 
1 1 1   36   31   17 o   23.600   1.1630   24.090   1.5950   23.110   1.6940 0.9745000 2.327000 
1 1 1   36   31   18 o   21.590   1.3190   22.100   1.7490   21.080   1.9750 1.019000 2.638000 
1 1 1   36   31   19 o   24.190   1.1650   23.220   1.7150   25.170   1.5770 -1.946000 2.330000 
1 1 1   36   31   20 o   29.690   0.9044   29.230   1.3040   30.150   1.2540 -0.9282000 1.809000 
1 1 1   36   31   21 o   11.440   2.2800   12.410   3.0130   10.460   3.4240 1.945000 4.561000 
1 1 1   36   31   22 o   34.910   0.8075   34.270   1.1640   35.550   1.1200 -1.285000 1.615000 
1 1 1   36   31   23 o   21.120   1.2890   20.440   1.9090   21.810   1.7340 -1.369000 2.579000 
1 1 1   36   31   24 o   6.9370   2.0770   6.1440   2.7850   7.7300   3.0820 -1.586000 4.154000 
1 1 1   36   31   25 o   16.740   1.6480   17.470   2.3190   16.010   2.3430 1.465000 3.297000 
1 1 1   36   31   26 o   11.780   2.2110   10.790   3.2300   12.780   3.0220 -1.994000 4.423000 
1 1 1   36   31   27 o   7.4170   2.1190   8.3320   3.1490   6.5020   2.8350 1.830000 4.237000 
1 1 1   36   31   28 o   6.0580   1.9420   6.0410   2.7290   6.0760   2.7640 -0.3483000E-01 3.884000 
1 1 1   36   31   29 o   7.7400   2.1750   7.4510   3.0130   8.0300   3.1390 -0.5790000 4.351000 
1 1 1   36   31   30 o   18.430   1.6350   16.180   2.3700   20.680   2.2530 -4.498000 3.270000 
1 1 1   36   31   31 o   10.140   2.3550   7.3680   3.2420   12.910   3.4180 -5.546000 4.711000 
1 1 1   36   31   32 o   17.190   1.9750   21.420   2.3660   12.950   3.1630 8.475000 3.950000 
1 1 1   36   31   33 f   10.840   2.2880   11.080   3.2400   10.600   3.2310 0.4752000 4.576000 
1 1 1   36   31   34 o   9.6970   2.1900   7.5020   3.0790   11.890   3.1150 -4.389000 4.380000 
1 1 1   36   31   35 o   12.310   2.0860   10.300   3.2150   14.310   2.6570 -4.010000 4.171000 
1 1 1   36   31   36 o   7.2210   2.1110   8.0060   3.1070   6.4370   2.8580 1.569000 4.222000 
1 1 1   36   31   37 o   6.6170   2.0640   7.3320   3.0960   5.9030   2.7310 1.429000 4.129000 
1 1 1   36   32    0 o   8.8490   3.3800   8.8490   3.3800   8.8490   3.3800 0.000000 0.000000 
1 1 1   36   32    1 o   17.240   2.0620   19.500   2.2710   14.970   3.4410 4.523000 4.123000 
1 1 1   36   32    2 o   40.120   0.8099   40.210   1.1930   40.030   1.0950 0.1790000 1.620000 
1 1 1   36   32    3 o   43.520   0.7551   42.810   1.0860   44.230   1.0490 -1.425000 1.510000 
1 1 1   36   32    4 o   16.600   1.8800   13.630   3.0790   19.570   2.1570 -5.942000 3.759000 
1 1 1   36   32    5 o   32.930   1.0130   32.160   1.4060   33.690   1.4590 -1.532000 2.026000 
1 1 1   36   32    6 o   18.880   1.5930   18.390   2.2070   19.370   2.2970 -0.9758000 3.185000 
1 1 1   36   32    7 o   19.280   1.5270   19.450   2.1430   19.110   2.1750 0.3368000 3.053000 
1 1 1   36   32    8 o   42.600   0.7558   41.900   1.0960   43.300   1.0410 -1.396000 1.512000 
1 1 1   36   32    9 o   24.020   1.2780   23.580   1.8060   24.470   1.8100 -0.8850000 2.557000 
1 1 1   36   32   10 o   34.250   0.9176   33.270   1.3500   35.220   1.2430 -1.955000 1.835000 
1 1 1   36   32   11 o   12.060   2.2340   13.560   2.8760   10.560   3.4190 3.005000 4.467000 
1 1 1   36   32   12 o   10.720   2.3390   11.970   3.2760   9.4840   3.3390 2.483000 4.678000 
1 1 1   36   32   13 o   23.950   1.1570   24.420   1.6460   23.470   1.6270 0.9492000 2.314000 
1 1 1   36   32   14 o   15.950   1.8240   16.940   2.2990   14.960   2.8340 1.977000 3.649000 
1 1 1   36   32   15 o   37.410   0.8077   38.480   1.0850   36.330   1.1970 2.149000 1.615000 
1 1 1   36   32   16 o   29.930   0.9516   30.840   1.2900   29.020   1.3990 1.818000 1.903000 
1 1 1   36   32   17 o   38.410   0.7725   37.670   1.1400   39.140   1.0420 -1.477000 1.545000 
1 1 1   36   32   18 o   27.630   1.1190   29.340   1.6170   25.920   1.5480 3.422000 2.239000 
1 1 1   36   32   19 o   21.730   1.3540   21.860   1.9100   21.610   1.9210 0.2537000 2.708000 
1 1 1   36   32   20 o   6.8970   2.0180   5.1190   2.4770   8.6750   3.1870 -3.556000 4.037000 
1 1 1   36   32   21 o   33.240   0.8601   33.490   1.2210   32.980   1.2120 0.5156000 1.720000 
1 1 1   36   32   22 o   8.9930   2.2400   7.7090   3.1120   10.280   3.2230 -2.567000 4.480000 
1 1 1   36   32   23 o   7.6970   2.2260   9.4850   3.5390   5.9090   2.7020 3.576000 4.452000 
1 1 1   36   32   24 o   12.220   2.2370   8.8380   3.5450   15.610   2.7270 -6.768000 4.473000 
1 1 1   36   32   25 o   7.6450   2.1850   5.8390   2.7120   9.4500   3.4250 -3.611000 4.369000 
1 1 1   36   32   26 o   12.030   2.1300   11.360   3.1020   12.700   2.9190 -1.337000 4.260000 
1 1 1   36   32   27 o   11.620   2.0440   14.750   2.5640   8.4790   3.1840 6.272000 4.088000 
1 1 1   36   32   28 o   8.1240   2.1590   7.1230   3.0160   9.1260   3.0890 -2.003000 4.317000 
1 1 1   36   32   29 o   21.380   1.3990   19.660   1.9070   23.090   2.0470 -3.429000 2.798000 
1 1 1   36   32   30 o   16.040   2.1040   14.870   3.1070   17.200   2.8390 -2.324000 4.209000 
1 1 1   36   32   31 o   8.7270   2.4440   9.8130   3.6160   7.6410   3.2900 2.172000 4.889000 
1 1 1   36   32   32 o   7.3100   2.1750   6.9550   3.0140   7.6660   3.1380 -0.7117000 4.351000 
1 1 1   36   32   33 o   14.630   1.9010   14.220   2.8120   15.040   2.5580 -0.8184000 3.801000 
1 1 1   36   32   34 o   19.220   1.4600   17.720   2.2540   20.710   1.8570 -2.994000 2.921000 
1 1 1   36   32   35 o   10.400   2.2820   11.720   3.2170   9.0820   3.2380 2.641000 4.564000 
1 1 1   36   32   36 o   14.600   1.9450   16.010   2.5130   13.190   2.9710 2.820000 3.891000 
1 1 1   36   33    0 o   31.200   1.3980   31.200   1.3980   31.200   1.3980 0.000000 0.000000 
1 1 1   36   33    1 o   30.820   0.9997   30.780   1.3780   30.850   1.4490 -0.7295000E-01 1.999000 
1 1 1   36   33    2 o   26.180   1.1530   24.340   1.7030   28.010   1.5550 -3.672000 2.306000 
1 1 1   36   33    3 f   15.840   1.9160   15.880   2.7550   15.800   2.6640 0.7978000E-01 3.833000 
1 1 1   36   33    4 o   9.1590   2.3300   6.9200   3.0150   11.400   3.5520 -4.478000 4.659000 
1 1 1   36   33    5 o   15.650   1.9550   15.060   2.8330   16.240   2.6960 -1.186000 3.911000 
1 1 1   36   33    6 o   28.370   1.0810   28.260   1.5000   28.490   1.5580 -0.2286000 2.163000 
1 1 1   36   33    7 o   25.140   1.1810   24.310   1.6650   25.960   1.6750 -1.647000 2.361000 
1 1 1   36   33    8 o   39.010   0.7835   38.230   1.1010   39.800   1.1150 -1.572000 1.567000 
1 1 1   36   33    9 o   27.950   1.0700   28.390   1.4950   27.500   1.5310 0.8959000 2.140000 
1 1 1   36   33   10 o   29.770   0.9854   29.850   1.3760   29.690   1.4110 0.1606000 1.971000 
1 1 1   36   33   11 o   48.660   0.6818   48.900   0.9743   48.410   0.9541 0.4942000 1.364000 
1 1 1   36   33   12 o   16.590   1.7150   16.520   2.3870   16.670   2.4640 -0.1548000 3.431000 
1 1 1   36   33   13 o   19.370   1.4930   18.620   2.0590   20.130   2.1640 -1.510000 2.987000 
1 1 1   36   33   14 o   12.980   2.1480   14.530   2.7720   11.440   3.2810 3.088000 4.296000 
1 1 1   36   33   15 o   42.800   0.7101   43.870   1.0200   41.730   0.9887 2.138000 1.420000 
1 1 1   36   33   16 o   29.920   1.1880   30.630   1.2840   29.220   2.0000 1.416000 2.377000 
1 1 1   36   33   17 o   5.8100   1.9100   4.7850   2.3550   6.8350   3.0080 -2.049000 3.820000 
1 1 1   36   33   18 o   10.420   2.3660   10.290   3.3520   10.550   3.3410 -0.2572000 4.733000 
1 1 1   36   33   19 o   15.500   1.8180   16.330   2.3830   14.670   2.7470 1.660000 3.637000 
1 1 1   36   33   20 o   7.8580   2.2340   8.2020   3.1810   7.5140   3.1390 0.6878000 4.469000 
1 1 1   36   33   21 o   17.090   1.5440   17.470   2.1550   16.700   2.2110 0.7693000 3.087000 
1 1 1   36   33   22 f   21.940   1.2500   22.150   1.7300   21.730   1.8040 0.4171000 2.499000 
1 1 1   36   33   23 o   9.4500   2.0970   6.9780   2.9660   11.920   2.9650 -4.943000 4.194000 
1 1 1   36   33   24 o   15.210   1.7780   16.590   2.1480   13.840   2.8350 2.750000 3.556000 
1 1 1   36   33   25 o   12.240   2.0900   10.110   3.3110   14.380   2.5520 -4.270000 4.180000 
1 1 1   36   33   26 o   6.9950   2.0750   6.6690   2.8760   7.3200   2.9920 -0.6508000 4.150000 
1 1 1   36   33   27 o   20.430   1.4530   19.850   1.9660   21.010   2.1390 -1.157000 2.906000 
1 1 1   36   33   28 o   13.860   1.8960   7.3560   3.1030   20.360   2.1800 -13.00000 3.792000 
1 1 1   36   33   29 o   8.0400   3.4260   8.0400   3.4260  ?   ?       ?      ? 
1 1 1   36   33   30 f   26.570   1.1230   27.580   1.3700   25.560   1.7790 2.019000 2.245000 
1 1 1   36   33   31 o   8.0260   2.2020   8.6640   3.1880   7.3880   3.0380 1.276000 4.404000 
1 1 1   36   33   32 o   23.870   1.2010   25.080   1.6460   22.660   1.7490 2.426000 2.402000 
1 1 1   36   33   33 o   10.190   2.2430   12.140   3.1060   8.2420   3.2370 3.902000 4.486000 
1 1 1   36   33   34 o   25.600   1.1180   23.850   1.6730   27.360   1.4830 -3.520000 2.236000 
1 1 1   36   33   35 o   17.550   1.6280   17.470   2.2620   17.640   2.3420 -0.1670000 3.256000 
1 1 1   36   34    0 o   12.760   3.4060   12.760   3.4060   12.760   3.4060 0.000000 0.000000 
1 1 1   36   34    1 o   10.830   2.3710   9.9620   3.4220   11.690   3.2820 -1.728000 4.741000 
1 1 1   36   34    2 o   32.240   0.8973   32.720   1.2520   31.770   1.2860 0.9522000 1.795000 
1 1 1   36   34    3 o   36.070   0.8516   35.580   1.2060   36.560   1.2020 -0.9788000 1.703000 
1 1 1   36   34    4 o   14.410   2.0390   14.820   2.8000   14.000   2.9640 0.8213000 4.077000 
1 1 1   36   34    5 o   22.640   1.3500   21.890   1.9360   23.390   1.8830 -1.500000 2.701000 
1 1 1   36   34    6 o   21.880   1.3370   20.380   2.0420   23.390   1.7270 -3.007000 2.675000 
1 1 1   36   34    7 o   9.2350   2.3860   9.5760   3.3720   8.8940   3.3760 0.6816000 4.772000 
1 1 1   36   34    8 o   13.010   2.1620   13.000   3.1350   13.030   2.9770 -0.2882000E-01 4.323000 
1 1 1   36   34    9 o   32.830   0.8975   33.270   1.2570   32.390   1.2820 0.8790000 1.795000 
1 1 1   36   34   10 f   40.830   0.7715   42.130   1.0280   39.530   1.1500 2.595000 1.543000 
1 1 1   36   34   11 o   38.670   0.8272   38.720   1.1520   38.620   1.1870 0.1017000 1.654000 
1 1 1   36   34   12 o   19.310   1.5570   16.140   2.5420   22.480   1.8000 -6.339000 3.115000 
1 1 1   36   34   13 o   25.800   1.4670   18.170   2.5320   33.430   1.4810 -15.26000 2.933000 
1 1 1   36   34   14 o   18.280   2.1600   20.630   1.8800   15.940   3.8900 4.685000 4.320000 
1 1 1   36   34   15 o   36.150   0.8720   35.500   1.2050   36.800   1.2610 -1.301000 1.744000 
1 1 1   36   34   16 o   25.380   1.0810   25.480   1.5250   25.270   1.5320 0.2078000 2.161000 
1 1 1   36   34   17 o   7.5340   2.1930   7.2740   3.0280   7.7940   3.1730 -0.5195000 4.386000 
1 1 1   36   34   18 o   29.470   0.9424   29.950   1.3010   28.990   1.3640 0.9539000 1.885000 
1 1 1   36   34   19 o   6.5240   2.0550   6.2520   2.8660   6.7950   2.9460 -0.5437000 4.110000 
1 1 1   36   34   20 o   17.050   1.7500   17.900   2.3980   16.200   2.5510 1.702000 3.501000 
1 1 1   36   34   21 o   37.530   0.8013   37.510   1.1860   37.550   1.0780 -0.3639000E-01 1.603000 
1 1 1   36   34   22 o   14.570   1.9110   15.510   2.5790   13.630   2.8210 1.884000 3.822000 
1 1 1   36   34   23 o   8.5750   2.1560   10.290   3.1200   6.8660   2.9750 3.420000 4.311000 
1 1 1   36   34   24 o   10.310   2.2610   11.300   3.1930   9.3300   3.2010 1.967000 4.522000 
1 1 1   36   34   25 o   16.040   1.6490   16.360   2.2770   15.730   2.3850 0.6327000 3.298000 
1 1 1   36   34   26 o   9.6880   2.2130   11.520   3.0640   7.8560   3.1950 3.664000 4.427000 
1 1 1   36   34   27 o   23.350   1.1880   22.540   1.7440   24.160   1.6150 -1.621000 2.377000 
1 1 1   36   34   28 o   9.2760   2.4290   8.2500   3.2160   10.300   3.6430 -2.053000 4.859000 
1 1 1   36   34   29 f   18.830   1.4930   18.580   2.0980   19.080   2.1250 -0.5030000 2.986000 
1 1 1   36   34   30 o   13.880   1.9510   16.320   2.2560   11.450   3.1840 4.866000 3.902000 
1 1 1   36   34   31 o   13.920   1.9710   14.870   2.6510   12.960   2.9170 1.912000 3.942000 
1 1 1   36   34   32 o   12.450   2.0680   15.490   2.5750   9.4110   3.2360 6.083000 4.135000 
1 1 1   36   34   33 f   12.540   2.2230   16.110   3.0290   8.9700   3.2530 7.145000 4.445000 
1 1 1   36   34   34 o   7.3900   2.2150   7.3110   3.1140   7.4690   3.1510 -0.1580000 4.430000 
1 1 1   36   35    0 o   7.7470   3.1810   7.7470   3.1810   7.7470   3.1810 0.000000 0.000000 
1 1 1   36   35    1 o   21.510   1.3830   22.300   1.8860   20.730   2.0230 1.572000 2.766000 
1 1 1   36   35    2 o   28.030   1.0860   28.010   1.4830   28.050   1.5860 -0.4487000E-01 2.171000 
1 1 1   36   35    3 o   21.020   1.4390   20.750   2.0970   21.290   1.9700 -0.5394000 2.878000 
1 1 1   36   35    4 o   24.410   1.2140   25.650   1.5660   23.170   1.8550 2.479000 2.427000 
1 1 1   36   35    5 o   12.350   2.2500   13.150   2.9520   11.540   3.3960 1.608000 4.499000 
1 1 1   36   35    6 o   31.300   0.9601   31.700   1.3390   30.910   1.3760 0.7941000 1.920000 
1 1 1   36   35    7 o   28.210   1.0260   27.270   1.4520   29.140   1.4500 -1.877000 2.052000 
1 1 1   36   35    8 o   40.330   0.7635   40.410   1.0850   40.250   1.0740 0.1631000 1.527000 
1 1 1   36   35    9 o   22.370   1.4230   23.380   1.9370   21.350   2.0860 2.034000 2.847000 
1 1 1   36   35   10 o   32.800   0.9706   33.240   1.2280   32.350   1.5030 0.8822000 1.941000 
1 1 1   36   35   11 o   14.600   1.9480   15.460   2.6150   13.740   2.8890 1.717000 3.897000 
1 1 1   36   35   12 o   28.300   1.0240   28.630   1.3890   27.980   1.5050 0.6522000 2.048000 
1 1 1   36   35   13 o   23.860   1.1880   23.910   1.5820   23.810   1.7720 0.9491000E-01 2.376000 
1 1 1   36   35   14 o   19.760   1.4340   19.190   2.1570   20.330   1.8890 -1.140000 2.867000 
1 1 1   36   35   15 o   22.830   1.2070   23.090   1.7070   22.580   1.7070 0.5088000 2.414000 
1 1 1   36   35   16 o   10.300   2.2660   10.550   3.1020   10.040   3.3040 0.5135000 4.532000 
1 1 1   36   35   17 o   11.590   2.0700   8.3090   3.1710   14.870   2.6630 -6.558000 4.140000 
1 1 1   36   35   18 o   17.690   1.9220   14.600   3.3300   20.780   1.9180 -6.178000 3.843000 
1 1 1   36   35   19 o   48.270   0.6519   48.310   0.9345   48.230   0.9092 0.8356000E-01 1.304000 
1 1 1   36   35   20 o   20.760   1.3170   20.140   1.9060   21.390   1.8190 -1.254000 2.634000 
1 1 1   36   35   21 o   34.280   0.8360   35.360   1.1470   33.210   1.2170 2.150000 1.672000 
1 1 1   36   35   22 o   10.610   2.2350   9.5800   3.2360   11.640   3.0840 -2.060000 4.470000 
1 1 1   36   35   23 o   27.250   1.0050   27.390   1.4140   27.110   1.4290 0.2788000 2.010000 
1 1 1   36   35   24 o   5.8440   2.7250  ?   ?    5.8440   2.7250      ?      ? 
1 1 1   36   35   25 o   16.560   1.8410   16.540   2.3600   16.580   2.8260 -0.3658000E-01 3.682000 
1 1 1   36   35   26 o   5.3350   1.8050   4.7270   2.3160   5.9420   2.7680 -1.215000 3.609000 
1 1 1   36   35   27 o   9.3570   2.3040   9.2180   3.2440   9.4970   3.2720 -0.2789000 4.607000 
1 1 1   36   35   28 o   23.290   1.2180   24.570   1.6480   22.010   1.7950 2.567000 2.437000 
1 1 1   36   35   29 o   8.1970   2.2580   7.2860   3.0570   9.1080   3.3240 -1.823000 4.516000 
1 1 1   36   35   30 o   25.780   1.0850   26.380   1.5330   25.180   1.5370 1.201000 2.170000 
1 1 1   36   35   31 o   14.310   1.9720   12.510   3.0830   16.110   2.4580 -3.604000 3.943000 
1 1 1   36   35   32 o   20.400   1.3270   19.950   1.8890   20.850   1.8630 -0.9022000 2.653000 
1 1 1   36   35   33 o   15.270   3.0940   12.370   4.4320   18.170   4.3200 -5.804000 6.189000 
1 1 1   36   36    1 o   37.650   1.1720   37.650   1.1720   37.650   1.1720 0.000000 0.000000 
1 1 1   36   36    2 o   35.060   1.1630   35.060   1.1630   35.060   1.1630 0.000000 0.000000 
1 1 1   36   36    3 o   7.7260   3.2940   7.7260   3.2940   7.7260   3.2940 0.000000 0.000000 
1 1 1   36   36    4 o   7.0800   3.0420   7.0800   3.0420   7.0800   3.0420 0.000000 0.000000 
1 1 1   36   36    5 o   10.470   3.3790   10.470   3.3790   10.470   3.3790 0.000000 0.000000 
1 1 1   36   36    6 o   56.130   0.8841   56.130   0.8841   56.130   0.8841 0.000000 0.000000 
1 1 1   36   36    7 o   42.860   1.0270   42.860   1.0270   42.860   1.0270 0.000000 0.000000 
1 1 1   36   36    8 o   43.960   1.0580   43.960   1.0580   43.960   1.0580 0.000000 0.000000 
1 1 1   36   36    9 o   26.470   1.5130   26.470   1.5130   26.470   1.5130 0.000000 0.000000 
1 1 1   36   36   10 o   14.130   3.0580   14.130   3.0580   14.130   3.0580 0.000000 0.000000 
1 1 1   36   36   11 o   17.540   2.4160   17.540   2.4160   17.540   2.4160 0.000000 0.000000 
1 1 1   36   36   12 o   6.5450   2.9270   6.5450   2.9270   6.5450   2.9270 0.000000 0.000000 
1 1 1   36   36   13 f   16.010   3.0090   16.010   3.0090   16.010   3.0090 0.000000 0.000000 
1 1 1   36   36   14 o   5.5040   2.5970   5.5040   2.5970   5.5040   2.5970 0.000000 0.000000 
1 1 1   36   36   15 o   12.060   3.9760   12.060   3.9760   12.060   3.9760 0.000000 0.000000 
1 1 1   36   36   16 o   10.080   3.3930   10.080   3.3930   10.080   3.3930 0.000000 0.000000 
1 1 1   36   36   17 o   4.7560   2.3310   4.7560   2.3310   4.7560   2.3310 0.000000 0.000000 
1 1 1   36   36   18 o   10.030   3.3650   10.030   3.3650   10.030   3.3650 0.000000 0.000000 
1 1 1   36   36   19 o   57.830   0.8353   57.830   0.8353   57.830   0.8353 0.000000 0.000000 
1 1 1   36   36   20 o   13.320   3.0680   13.320   3.0680   13.320   3.0680 0.000000 0.000000 
1 1 1   36   36   21 o   10.880   3.1410   10.880   3.1410   10.880   3.1410 0.000000 0.000000 
1 1 1   36   36   22 o   5.3820   2.5620   5.3820   2.5620   5.3820   2.5620 0.000000 0.000000 
1 1 1   36   36   23 o   16.000   2.8630   16.000   2.8630   16.000   2.8630 0.000000 0.000000 
1 1 1   36   36   24 o   5.5240   2.6150   5.5240   2.6150   5.5240   2.6150 0.000000 0.000000 
1 1 1   36   36   25 o   11.820   3.0160   11.820   3.0160   11.820   3.0160 0.000000 0.000000 
1 1 1   36   36   26 o   8.0050   3.1270   8.0050   3.1270   8.0050   3.1270 0.000000 0.000000 
1 1 1   36   36   27 o   6.2840   2.8190   6.2840   2.8190   6.2840   2.8190 0.000000 0.000000 
1 1 1   36   36   28 o   12.690   2.9520   12.690   2.9520   12.690   2.9520 0.000000 0.000000 
1 1 1   36   36   29 o   6.7510   2.9610   6.7510   2.9610   6.7510   2.9610 0.000000 0.000000 
1 1 1   36   36   30 f   11.880   3.1860   11.880   3.1860   11.880   3.1860 0.000000 0.000000 
1 1 1   36   36   31 o   11.710   3.1390   11.710   3.1390   11.710   3.1390 0.000000 0.000000 
1 1 1   37    0    0 o   66.660   1.1190   66.660   1.1190   66.660   1.1190 0.000000 0.000000 
1 1 1   37    0    1 o   75.540   0.7600   75.540   0.7600   75.540   0.7600 0.000000 0.000000 
1 1 1   37    0    2 o   16.460   2.2790   16.460   2.2790   16.460   2.2790 0.000000 0.000000 
1 1 1   37    0    3 o   84.120   0.7722   84.120   0.7722   84.120   0.7722 0.000000 0.000000 
1 1 1   37    0    4 o   64.220   0.7754   64.220   0.7754   64.220   0.7754 0.000000 0.000000 
1 1 1   37    0    5 f   91.100   0.7856   91.100   0.7856   91.100   0.7856 0.000000 0.000000 
1 1 1   37    0    6 o   55.540   0.9684   55.540   0.9684   55.540   0.9684 0.000000 0.000000 
1 1 1   37    0    7 o  110.500   0.8408  110.500   0.8408  110.500   0.8408 0.000000 0.000000 
1 1 1   37    0    8 o   47.020   0.9013   47.020   0.9013   47.020   0.9013 0.000000 0.000000 
1 1 1   37    0    9 o   8.7900   3.1940   8.7900   3.1940   8.7900   3.1940 0.000000 0.000000 
1 1 1   37    0   10 o   81.050   0.7606   81.050   0.7606   81.050   0.7606 0.000000 0.000000 
1 1 1   37    0   11 o   43.350   0.9485   43.350   0.9485   43.350   0.9485 0.000000 0.000000 
1 1 1   37    0   12 o   87.280   0.8844   87.280   0.8844   87.280   0.8844 0.000000 0.000000 
1 1 1   37    0   13 o   26.670   1.4000   26.670   1.4000   26.670   1.4000 0.000000 0.000000 
1 1 1   37    0   14 o   9.3930   3.2060   9.3930   3.2060   9.3930   3.2060 0.000000 0.000000 
1 1 1   37    0   15 f   57.950   0.7840   57.950   0.7840   57.950   0.7840 0.000000 0.000000 
1 1 1   37    0   16 o   11.210   3.1480   11.210   3.1480   11.210   3.1480 0.000000 0.000000 
1 1 1   37    0   17 o   13.700   2.7160   13.700   2.7160   13.700   2.7160 0.000000 0.000000 
1 1 1   37    0   18 o   37.960   1.0510   37.960   1.0510   37.960   1.0510 0.000000 0.000000 
1 1 1   37    0   19 o   6.6490   2.8710   6.6490   2.8710   6.6490   2.8710 0.000000 0.000000 
1 1 1   37    0   20 o   41.150   0.9523   41.150   0.9523   41.150   0.9523 0.000000 0.000000 
1 1 1   37    0   21 o   9.3300   3.2310   9.3300   3.2310   9.3300   3.2310 0.000000 0.000000 
1 1 1   37    0   22 o   16.430   2.2760   16.430   2.2760   16.430   2.2760 0.000000 0.000000 
1 1 1   37    0   23 o   82.260   0.7660   82.260   0.7660   82.260   0.7660 0.000000 0.000000 
1 1 1   37    0   24 o   67.280   0.7771   67.280   0.7771   67.280   0.7771 0.000000 0.000000 
1 1 1   37    0   25 o   11.640   3.1210   11.640   3.1210   11.640   3.1210 0.000000 0.000000 
1 1 1   37    0   26 o   60.280   0.8307   60.280   0.8307   60.280   0.8307 0.000000 0.000000 
1 1 1   37    0   27 f   13.900   2.8210   13.900   2.8210   13.900   2.8210 0.000000 0.000000 
1 1 1   37    0   28 o   20.880   1.8850   20.880   1.8850   20.880   1.8850 0.000000 0.000000 
1 1 1   37    0   29 o   54.490   0.8442   54.490   0.8442   54.490   0.8442 0.000000 0.000000 
1 1 1   37    0   30 o   5.4630   2.6060   5.4630   2.6060   5.4630   2.6060 0.000000 0.000000 
1 1 1   37    0   31 o   33.390   1.2110   33.390   1.2110   33.390   1.2110 0.000000 0.000000 
1 1 1   37    0   32 o   37.240   1.1160   37.240   1.1160   37.240   1.1160 0.000000 0.000000 
1 1 1   37    0   33 o   30.480   1.2750   30.480   1.2750   30.480   1.2750 0.000000 0.000000 
1 1 1   37    0   34 o   17.110   2.2980   17.110   2.2980   17.110   2.2980 0.000000 0.000000 
1 1 1   37    0   35 o   20.380   2.2530   20.380   2.2530   20.380   2.2530 0.000000 0.000000 
1 1 1   37    0   36 o   43.770   0.9433   43.770   0.9433   43.770   0.9433 0.000000 0.000000 
1 1 1   37    0   37 o   6.6650   2.9170   6.6650   2.9170   6.6650   2.9170 0.000000 0.000000 
1 1 1   37    0   38 o   46.080   0.9141   46.080   0.9141   46.080   0.9141 0.000000 0.000000 
1 1 1   37    0   39 o   6.3640   2.8430   6.3640   2.8430   6.3640   2.8430 0.000000 0.000000 
1 1 1   37    0   40 o   19.650   1.8590   19.650   1.8590   19.650   1.8590 0.000000 0.000000 
1 1 1   37    0   41 o   5.0620   2.4330   5.0620   2.4330   5.0620   2.4330 0.000000 0.000000 
1 1 1   37    0   42 o   6.3100   2.9580   6.3100   2.9580   6.3100   2.9580 0.000000 0.000000 
1 1 1   37    0   43 o   35.560   1.0320   35.560   1.0320   35.560   1.0320 0.000000 0.000000 
1 1 1   37    0   44 o   33.830   1.1680   33.830   1.1680   33.830   1.1680 0.000000 0.000000 
1 1 1   37    0   45 o   25.140   1.5710   25.140   1.5710   25.140   1.5710 0.000000 0.000000 
1 1 1   37    0   46 o   9.7430   3.3670   9.7430   3.3670   9.7430   3.3670 0.000000 0.000000 
1 1 1   37    0   47 o   26.600   1.5220   26.600   1.5220   26.600   1.5220 0.000000 0.000000 
1 1 1   37    0   48 o   16.330   2.2110   16.330   2.2110   16.330   2.2110 0.000000 0.000000 
1 1 1   37    0   49 o   15.600   2.1400   15.600   2.1400   15.600   2.1400 0.000000 0.000000 
1 1 1   37    0   50 o   5.7680   2.6190   5.7680   2.6190   5.7680   2.6190 0.000000 0.000000 
1 1 1   37    1    0 o   67.460   0.7777   67.460   0.7777   67.460   0.7777 0.000000 0.000000 
1 1 1   37    1    1 o   90.980   0.5521   91.490   0.7837   90.470   0.7777 1.019000 1.104000 
1 1 1   37    1    2 o   25.030   1.0810   24.750   1.5390   25.300   1.5200 -0.5475000 2.163000 
1 1 1   37    1    3 o   90.390   0.5500   90.400   0.7783   90.380   0.7774 0.2534000E-01 1.100000 
1 1 1   37    1    4 o   36.910   0.7687   36.320   1.0760   37.500   1.0980 -1.187000 1.537000 
1 1 1   37    1    5 o   62.870   0.5561   62.790   0.7814   62.960   0.7915 -0.1706000 1.112000 
1 1 1   37    1    6 o   55.920   0.5770   55.170   0.8144   56.670   0.8175 -1.503000 1.154000 
1 1 1   37    1    7 o   87.050   0.5415   86.480   0.7662   87.620   0.7654 -1.136000 1.083000 
1 1 1   37    1    8 o   37.300   0.7477   38.390   1.0130   36.210   1.1000 2.177000 1.495000 
1 1 1   37    1    9 o   26.970   0.9767   26.960   1.3620   26.980   1.4010 -0.2305000E-01 1.953000 
1 1 1   37    1   10 o  127.600   0.6455  127.300   0.9109  128.000   0.9148 -0.7027000 1.291000 
1 1 1   37    1   11 o   73.190   0.5425   72.810   0.7611   73.570   0.7734 -0.7589000 1.085000 
1 1 1   37    1   12 o   69.970   0.5814   69.520   0.8831   70.420   0.7564 -0.8935000 1.163000 
1 1 1   37    1   13 o   26.670   1.0620   25.640   1.4510   27.700   1.5500 -2.059000 2.123000 
1 1 1   37    1   14 f   72.990   0.5274   72.940   0.7392   73.050   0.7526 -0.1108000 1.055000 
1 1 1   37    1   15 f   55.760   0.5632   56.200   0.8154   55.310   0.7770 0.8869000 1.126000 
1 1 1   37    1   16 f   64.050   0.5430   65.290   0.7765   62.810   0.7593 2.482000 1.086000 
1 1 1   37    1   17 o   13.170   2.0100   14.250   2.7060   12.100   2.9740 2.150000 4.021000 
1 1 1   37    1   18 o   35.810   1.0430   42.510   1.4700   29.100   1.4790 13.41000 2.085000 
1 1 1   37    1   19 o   28.700   0.9046   28.960   1.2630   28.440   1.2960 0.5120000 1.809000 
1 1 1   37    1   20 o   23.160   1.1410   24.730   1.4930   21.590   1.7250 3.137000 2.281000 
1 1 1   37    1   21 f   19.770   1.3470   19.860   1.9100   19.680   1.9010 0.1859000 2.695000 
1 1 1   37    1   22 o   9.9970   2.2790   9.2170   3.2370   10.780   3.2100 -1.560000 4.559000 
1 1 1   37    1   23 o   21.630   1.3040   22.510   1.7400   20.760   1.9420 1.745000 2.607000 
1 1 1   37    1   24 o  116.400   0.6111  116.500   0.8633  116.300   0.8652 0.1377000 1.222000 
1 1 1   37    1   25 o   54.960   0.5943   54.970   0.8566   54.960   0.8239 0.1654000E-01 1.189000 
1 1 1   37    1   26 o   56.710   0.6006   56.590   0.8458   56.830   0.8530 -0.2487000 1.201000 
1 1 1   37    1   27 o   6.8850   2.1120   6.8170   2.9820   6.9530   2.9900 -0.1354000 4.223000 
1 1 1   37    1   28 o   28.350   0.9962   29.170   1.3450   27.530   1.4700 1.647000 1.992000 
1 1 1   37    1   29 o   48.860   0.6404   49.000   0.9069   48.720   0.9045 0.2808000 1.281000 
1 1 1   37    1   30 o   35.280   0.8328   35.210   1.1740   35.360   1.1820 -0.1519000 1.666000 
1 1 1   37    1   31 o   45.680   0.6777   44.400   0.9912   46.960   0.9245 -2.560000 1.355000 
1 1 1   37    1   32 o   34.270   0.8459   34.930   1.1770   33.620   1.2150 1.308000 1.692000 
1 1 1   37    1   33 o   22.000   1.2660   22.760   1.6880   21.240   1.8870 1.513000 2.532000 
1 1 1   37    1   34 o   27.030   1.0370   26.550   1.4840   27.510   1.4490 -0.9672000 2.074000 
1 1 1   37    1   35 o   34.920   1.0170   35.210   1.2950   34.630   1.5690 0.5757000 2.034000 
1 1 1   37    1   36 o   47.390   0.6446   47.260   0.9057   47.530   0.9174 -0.2756000 1.289000 
1 1 1   37    1   37 o   12.680   2.0860   13.070   2.9240   12.300   2.9770 0.7726000 4.173000 
1 1 1   37    1   38 o   30.160   0.9054   31.280   1.2330   29.040   1.3260 2.241000 1.811000 
1 1 1   37    1   39 o   9.5850   2.0700   6.5880   2.8860   12.580   2.9690 -5.994000 4.140000 
1 1 1   37    1   40 o   42.210   0.6809   42.470   0.9432   41.960   0.9823 0.5137000 1.362000 
1 1 1   37    1   41 o   6.9450   2.0800   7.4480   3.0540   6.4410   2.8250 1.007000 4.160000 
1 1 1   37    1   42 o   24.400   1.2460   23.860   1.7860   24.940   1.7370 -1.086000 2.491000 
1 1 1   37    1   43 o   24.010   1.0490   24.730   1.4570   23.280   1.5090 1.446000 2.098000 
1 1 1   37    1   44 o   34.210   0.8199   34.350   1.1590   34.070   1.1600 0.2809000 1.640000 
1 1 1   37    1   45 o   28.940   0.9824   28.140   1.4190   29.740   1.3590 -1.599000 1.965000 
1 1 1   37    1   46 o   37.650   0.8262   36.940   1.2080   38.360   1.1280 -1.420000 1.652000 
1 1 1   37    1   47 o   22.840   1.2450   22.240   1.8350   23.430   1.6840 -1.183000 2.491000 
1 1 1   37    1   48 o   12.110   2.0710   11.850   2.9920   12.370   2.8650 -0.5202000 4.142000 
1 1 1   37    1   49 o   14.480   1.7180   16.560   2.0660   12.400   2.7470 4.162000 3.437000 
1 1 1   37    1   50 o   8.0990   1.9710   10.390   2.9820   5.8040   2.5780 4.591000 3.942000 
1 1 1   37    2    0 o   60.530   0.7974   60.530   0.7974   60.530   0.7974 0.000000 0.000000 
1 1 1   37    2    1 o   67.250   0.5530   67.370   0.7931   67.130   0.7707 0.2331000 1.106000 
1 1 1   37    2    2 o   27.140   1.0090   27.820   1.3880   26.460   1.4650 1.361000 2.018000 
1 1 1   37    2    3 o   69.920   0.5460   69.320   0.7767   70.520   0.7676 -1.202000 1.092000 
1 1 1   37    2    4 o   24.980   1.0920   26.190   1.4310   23.760   1.6500 2.428000 2.184000 
1 1 1   37    2    5 o   34.720   0.8018   35.020   1.1230   34.420   1.1440 0.5966000 1.604000 
1 1 1   37    2    6 f   39.000   0.7263   39.600   0.9995   38.400   1.0540 1.203000 1.453000 
1 1 1   37    2    7 o   54.760   0.5794   54.320   0.8236   55.200   0.8152 -0.8738000 1.159000 
1 1 1   37    2    8 o   37.790   0.7377   38.490   1.0140   37.090   1.0720 1.397000 1.475000 
1 1 1   37    2    9 o   45.530   0.6400   45.290   0.9012   45.770   0.9090 -0.4830000 1.280000 
1 1 1   37    2   10 o   94.630   0.5543   94.350   0.7848   94.910   0.7830 -0.5603000 1.109000 
1 1 1   37    2   11 o   96.950   0.5619   97.750   0.7939   96.140   0.7953 1.606000 1.124000 
1 1 1   37    2   12 o   28.550   0.9401   27.720   1.3770   29.380   1.2800 -1.659000 1.880000 
1 1 1   37    2   13 o   15.310   1.7070   13.600   2.6570   17.010   2.1440 -3.402000 3.414000 
1 1 1   37    2   14 o   45.760   0.6280   44.550   0.9001   46.970   0.8760 -2.420000 1.256000 
1 1 1   37    2   15 o   73.490   0.5297   73.330   0.7579   73.650   0.7402 -0.3158000 1.059000 
1 1 1   37    2   16 o   51.680   0.5773   51.660   0.8411   51.700   0.7910 -0.4733000E-01 1.155000 
1 1 1   37    2   17 o   18.830   1.4380   19.770   2.0950   17.890   1.9690 1.879000 2.875000 
1 1 1   37    2   18 o   70.960   0.6674   73.520   1.1090   68.400   0.7432 5.127000 1.335000 
1 1 1   37    2   19 o   32.380   0.8316   33.300   1.1260   31.470   1.2240 1.825000 1.663000 
1 1 1   37    2   20 o   24.400   1.2160   23.080   1.9420   25.710   1.4640 -2.623000 2.432000 
1 1 1   37    2   21 o   55.580   0.5777   55.730   0.7996   55.420   0.8340 0.3119000 1.155000 
1 1 1   37    2   22 o   91.460   0.5513   91.210   0.7783   91.720   0.7811 -0.5136000 1.103000 
1 1 1   37    2   23 o   44.080   0.7007   44.290   0.9831   43.870   0.9988 0.4149000 1.401000 
1 1 1   37    2   24 o   76.930   0.5411   77.140   0.7625   76.720   0.7678 0.4151000 1.082000 
1 1 1   37    2   25 o   85.330   0.5480   84.310   0.7799   86.350   0.7700 -2.043000 1.096000 
1 1 1   37    2   26 o   57.360   0.5944   57.600   0.8369   57.110   0.8444 0.4928000 1.189000 
1 1 1   37    2   27 o   40.680   0.7331   41.450   1.0170   39.920   1.0560 1.536000 1.466000 
1 1 1   37    2   28 o   45.470   0.6806   45.340   0.9492   45.590   0.9757 -0.2461000 1.361000 
1 1 1   37    2   29 o   44.300   0.6919   44.260   0.9689   44.340   0.9879 -0.7791000E-01 1.384000 
1 1 1   37    2   30 o   35.160   0.8366   34.250   1.2050   36.060   1.1600 -1.809000 1.673000 
1 1 1   37    2   31 o   37.380   0.7918   37.290   1.1270   37.480   1.1120 -0.1901000 1.584000 
1 1 1   37    2   32 o   40.630   0.7431   40.830   1.0440   40.430   1.0580 0.4005000 1.486000 
1 1 1   37    2   33 o   28.420   0.9870   28.680   1.3820   28.170   1.4100 0.5095000 1.974000 
1 1 1   37    2   34 f   60.340   0.5825   60.370   0.8166   60.310   0.8309 0.6743000E-01 1.165000 
1 1 1   37    2   35 o   28.060   1.2380   26.560   1.6610   29.570   1.8370 -3.007000 2.476000 
1 1 1   37    2   36 o   54.550   0.5991   54.660   0.8467   54.440   0.8479 0.2222000 1.198000 
1 1 1   37    2   37 o   26.180   1.0490   24.960   1.5560   27.400   1.4080 -2.436000 2.098000 
1 1 1   37    2   38 o   17.070   1.5420   16.250   2.3150   17.890   2.0380 -1.640000 3.084000 
1 1 1   37    2   39 o   29.310   1.0760   29.560   1.4830   29.060   1.5590 0.4957000 2.152000 
1 1 1   37    2   40 o   30.070   0.8837   30.790   1.2210   29.350   1.2780 1.441000 1.767000 
1 1 1   37    2   41 o   20.760   1.2900   18.700   2.0220   22.830   1.6030 -4.133000 2.580000 
1 1 1   37    2   42 o   23.270   1.6720   15.380   2.7980   31.150   1.8320 -15.78000 3.345000 
1 1 1   37    2   43 o   28.000   0.9155   27.730   1.3170   28.270   1.2720 -0.5428000 1.831000 
1 1 1   37    2   44 o   9.5470   2.1500   7.1890   3.0250   11.910   3.0570 -4.716000 4.301000 
1 1 1   37    2   45 o   27.220   1.0490   27.570   1.4510   26.860   1.5160 0.7149000 2.098000 
1 1 1   37    2   46 o   42.520   0.8007   43.240   1.2000   41.790   1.0610 1.446000 1.601000 
1 1 1   37    2   47 o   16.940   1.7780   17.270   2.6420   16.620   2.3810 0.6454000 3.557000 
1 1 1   37    2   48 o   9.5900   2.1450   11.310   2.9970   7.8670   3.0680 3.447000 4.289000 
1 1 1   37    2   49 o   10.770   2.0280   9.9580   3.0190   11.580   2.7080 -1.624000 4.056000 
1 1 1   37    2   50 o   8.6410   2.1200   9.0980   3.0560   8.1840   2.9380 0.9146000 4.239000 
1 1 1   37    3    0 o   42.500   0.9762   42.500   0.9762   42.500   0.9762 0.000000 0.000000 
1 1 1   37    3    1 o   27.220   1.0060   28.090   1.3970   26.340   1.4470 1.747000 2.011000 
1 1 1   37    3    2 f   22.030   1.2220   22.750   1.7080   21.320   1.7490 1.422000 2.445000 
1 1 1   37    3    3 o   53.360   0.5984   54.190   0.8454   52.520   0.8471 1.671000 1.197000 
1 1 1   37    3    4 o   32.690   0.8589   33.080   1.1890   32.300   1.2400 0.7817000 1.718000 
1 1 1   37    3    5 o   43.350   0.6815   44.400   0.9512   42.310   0.9761 2.092000 1.363000 
1 1 1   37    3    6 o   57.010   0.5752   57.290   0.7990   56.730   0.8276 0.5647000 1.150000 
1 1 1   37    3    7 o   48.530   0.6233   49.240   0.8794   47.820   0.8835 1.423000 1.247000 
1 1 1   37    3    8 f   65.020   0.5421   66.270   0.7612   63.780   0.7720 2.488000 1.084000 
1 1 1   37    3    9 o   53.640   0.5874   53.530   0.8231   53.740   0.8383 -0.2123000 1.175000 
1 1 1   37    3   10 o   67.040   0.5468   67.740   0.7758   66.350   0.7707 1.383000 1.094000 
1 1 1   37    3   11 o   24.090   1.1220   25.670   1.5020   22.520   1.6660 3.150000 2.243000 
1 1 1   37    3   12 f   25.820   1.2160   26.690   1.6330   24.950   1.8030 1.742000 2.432000 
1 1 1   37    3   13 o   44.720   0.6313   45.670   0.8792   43.770   0.9063 1.900000 1.263000 
1 1 1   37    3   14 o   54.070   0.5761   54.450   0.8106   53.680   0.8189 0.7635000 1.152000 
1 1 1   37    3   15 o   25.990   1.0100   26.090   1.3950   25.890   1.4620 0.2059000 2.021000 
1 1 1   37    3   16 o   32.110   0.8133   33.390   1.1430   30.830   1.1580 2.560000 1.627000 
1 1 1   37    3   17 o   24.400   1.0480   23.760   1.5000   25.050   1.4640 -1.283000 2.096000 
1 1 1   37    3   18 o   60.430   0.5577   61.100   0.7906   59.770   0.7868 1.324000 1.115000 
1 1 1   37    3   19 o   16.930   1.5290   17.060   2.0920   16.790   2.2300 0.2627000 3.057000 
1 1 1   37    3   20 f   39.180   0.7856   40.910   0.9849   37.460   1.2240 3.453000 1.571000 
1 1 1   37    3   21 o   37.430   0.7505   37.700   1.0320   37.170   1.0900 0.5305000 1.501000 
1 1 1   37    3   22 o  133.400   0.6677  133.800   0.9464  133.000   0.9422 0.8108000 1.335000 
1 1 1   37    3   23 o   6.2680   1.9990   6.2610   2.8270   6.2750   2.8280 -0.1342000E-01 3.998000 
1 1 1   37    3   24 o   47.270   0.6476   46.890   0.9138   47.660   0.9177 -0.7696000 1.295000 
1 1 1   37    3   25 o   58.730   0.5753   58.520   0.8180   58.940   0.8092 -0.4213000 1.151000 
1 1 1   37    3   26 o   41.050   0.7332   41.010   1.0120   41.080   1.0610 -0.7196000E-01 1.466000 
1 1 1   37    3   27 o   66.370   0.5562   66.380   0.7765   66.360   0.7966 0.1870000E-01 1.112000 
1 1 1   37    3   28 o   35.560   0.8186   34.950   1.1550   36.170   1.1600 -1.226000 1.637000 
1 1 1   37    3   29 o   26.870   1.0550   27.360   1.4260   26.380   1.5550 0.9784000 2.110000 
1 1 1   37    3   30 o   49.540   0.6470   48.930   0.9049   50.150   0.9250 -1.215000 1.294000 
1 1 1   37    3   31 o   14.500   1.9780   16.990   2.3260   12.010   3.2010 4.979000 3.957000 
1 1 1   37    3   32 o   19.680   1.4550   18.160   2.2020   21.200   1.9020 -3.036000 2.910000 
1 1 1   37    3   33 o   22.020   1.2750   23.150   1.7320   20.890   1.8710 2.260000 2.550000 
1 1 1   37    3   34 o   41.820   0.7216   40.920   1.0350   42.710   1.0050 -1.786000 1.443000 
1 1 1   37    3   35 o   24.890   1.6250   20.770   2.4680   29.020   2.1140 -8.246000 3.249000 
1 1 1   37    3   36 o   58.220   0.5815   58.340   0.8219   58.110   0.8228 0.2323000 1.163000 
1 1 1   37    3   37 o   8.4700   2.2440   8.0850   3.1630   8.8550   3.1840 -0.7703000 4.488000 
1 1 1   37    3   38 o   49.440   0.6212   50.060   0.8789   48.820   0.8780 1.246000 1.242000 
1 1 1   37    3   39 o   33.100   0.8218   34.190   1.1300   32.010   1.1930 2.179000 1.644000 
1 1 1   37    3   40 o   10.760   2.0780   14.410   2.8880   7.1100   2.9890 7.296000 4.156000 
1 1 1   37    3   41 o   6.3000   1.9950   6.7620   2.9400   5.8370   2.6970 0.9252000 3.990000 
1 1 1   37    3   42 o   19.780   1.3990   18.270   2.0530   21.290   1.9000 -3.023000 2.797000 
1 1 1   37    3   43 o   24.740   1.0480   25.920   1.4270   23.550   1.5340 2.377000 2.095000 
1 1 1   37    3   44 o   10.530   2.2260   9.1060   3.2500   11.960   3.0440 -2.850000 4.453000 
1 1 1   37    3   45 o   23.430   1.2950   21.820   1.8230   25.030   1.8400 -3.206000 2.590000 
1 1 1   37    3   46 o   20.050   1.4540   18.760   2.1790   21.330   1.9260 -2.578000 2.908000 
1 1 1   37    3   47 f   6.2840   1.9990   6.9380   2.9990   5.6300   2.6430 1.308000 3.998000 
1 1 1   37    3   48 o   23.190   1.0580   24.460   1.4840   21.920   1.5080 2.544000 2.115000 
1 1 1   37    3   49 o   10.530   1.9770   12.730   2.6420   8.3340   2.9430 4.397000 3.954000 
1 1 1   37    3   50 o   12.740   1.9230   13.950   2.4340   11.520   2.9770 2.433000 3.846000 
1 1 1   37    4    0 o   39.240   1.0540   39.240   1.0540   39.240   1.0540 0.000000 0.000000 
1 1 1   37    4    1 o   25.980   1.0410   26.600   1.4420   25.360   1.5010 1.245000 2.081000 
1 1 1   37    4    2 o   41.310   0.6877   41.190   0.9720   41.440   0.9732 -0.2513000 1.375000 
1 1 1   37    4    3 o   20.180   1.3720   22.400   1.7080   17.960   2.1480 4.442000 2.745000 
1 1 1   37    4    4 o   52.440   0.6069   52.280   0.8530   52.600   0.8635 -0.3205000 1.214000 
1 1 1   37    4    5 o   67.040   0.5520   66.790   0.7878   67.300   0.7734 -0.5064000 1.104000 
1 1 1   37    4    6 f   35.560   0.7753   35.730   1.0950   35.390   1.0980 0.3455000 1.551000 
1 1 1   37    4    7 o   34.080   0.8061   34.190   1.1640   33.980   1.1160 0.2097000 1.612000 
1 1 1   37    4    8 o   64.410   0.5456   64.310   0.7831   64.510   0.7600 -0.2068000 1.091000 
1 1 1   37    4    9 f   61.700   0.5548   60.730   0.7782   62.670   0.7911 -1.943000 1.110000 
1 1 1   37    4   10 f   48.710   0.6237   48.400   0.8815   49.020   0.8826 -0.6223000 1.247000 
1 1 1   37    4   11 o   69.860   0.5870   70.800   0.7605   68.920   0.8943 1.874000 1.174000 
1 1 1   37    4   12 o   49.110   0.6133   48.620   0.8681   49.590   0.8667 -0.9725000 1.227000 
1 1 1   37    4   13 o   81.520   0.5291   82.060   0.7503   80.990   0.7462 1.070000 1.058000 
1 1 1   37    4   14 o   47.210   0.6176   46.970   0.8613   47.440   0.8854 -0.4703000 1.235000 
1 1 1   37    4   15 o   31.530   0.8541   32.460   1.1550   30.610   1.2580 1.852000 1.708000 
1 1 1   37    4   16 o   11.930   1.7930   6.0890   2.7510   17.760   2.3000 -11.67000 3.586000 
1 1 1   37    4   17 o   56.820   0.5565   57.330   0.7805   56.300   0.7934 1.030000 1.113000 
1 1 1   37    4   18 o   55.510   0.5705   55.800   0.8210   55.230   0.7924 0.5766000 1.141000 
1 1 1   37    4   19 o   30.920   0.8565   30.750   1.1980   31.090   1.2250 -0.3478000 1.713000 
1 1 1   37    4   20 o   14.920   1.8150   13.090   2.8350   16.760   2.2680 -3.678000 3.631000 
1 1 1   37    4   21 o   23.260   1.1270   23.440   1.5330   23.090   1.6530 0.3456000 2.254000 
1 1 1   37    4   22 o   81.540   0.5402   81.050   0.7633   82.030   0.7646 -0.9809000 1.080000 
1 1 1   37    4   23 o   7.6770   2.1750   6.6540   2.9000   8.7000   3.2420 -2.045000 4.350000 
1 1 1   37    4   24 o   30.530   0.9033   29.900   1.2770   31.160   1.2770 -1.268000 1.807000 
1 1 1   37    4   25 o   51.960   0.6216   52.310   0.8779   51.620   0.8803 0.6868000 1.243000 
1 1 1   37    4   26 o   56.830   0.5918   57.400   0.8323   56.260   0.8414 1.141000 1.184000 
1 1 1   37    4   27 o   70.770   0.5525   70.240   0.7745   71.300   0.7883 -1.054000 1.105000 
1 1 1   37    4   28 o   24.540   1.1650   23.840   1.6520   25.240   1.6440 -1.403000 2.330000 
1 1 1   37    4   29 f   20.860   1.3510   19.710   2.0170   22.000   1.7960 -2.294000 2.701000 
1 1 1   37    4   30 o   28.280   1.0150   28.520   1.4310   28.040   1.4420 0.4769000 2.031000 
1 1 1   37    4   31 o   36.240   0.8197   35.640   1.1680   36.850   1.1500 -1.217000 1.639000 
1 1 1   37    4   32 o   20.370   1.4540   22.840   1.6930   17.900   2.3640 4.945000 2.908000 
1 1 1   37    4   33 o   7.3320   2.1760   6.9480   3.0030   7.7170   3.1500 -0.7683000 4.353000 
1 1 1   37    4   34 o   45.030   0.7988   43.730   1.1630   46.320   1.0950 -2.596000 1.598000 
1 1 1   37    4   35 o   25.410   1.2880   25.260   1.8210   25.550   1.8230 -0.2900000 2.577000 
1 1 1   37    4   36 o   55.730   0.5932   55.340   0.8277   56.110   0.8500 -0.7618000 1.186000 
1 1 1   37    4   37 o   7.3870   2.1520   7.9290   3.1490   6.8440   2.9330 1.085000 4.303000 
1 1 1   37    4   38 o   51.250   0.6127   51.120   0.8678   51.370   0.8652 -0.2490000 1.225000 
1 1 1   37    4   39 o   32.410   0.9110   34.390   1.1230   30.430   1.4350 3.958000 1.822000 
1 1 1   37    4   40 o   8.0140   2.1920   8.8650   3.1790   7.1620   3.0180 1.703000 4.384000 
1 1 1   37    4   41 o   6.1290   2.7650  ?   ?    6.1290   2.7650      ?      ? 
1 1 1   37    4   42 o   14.250   1.7880   13.300   2.6710   15.200   2.3790 -1.900000 3.577000 
1 1 1   37    4   43 o   31.090   0.8441   31.330   1.1700   30.850   1.2170 0.4742000 1.688000 
1 1 1   37    4   44 o   20.550   1.2460   20.290   1.8470   20.810   1.6720 -0.5182000 2.492000 
1 1 1   37    4   45 o   14.930   1.8840   15.710   2.5180   14.140   2.8040 1.572000 3.769000 
1 1 1   37    4   46 o   9.4140   2.4750   8.7160   3.4420   10.110   3.5580 -1.395000 4.951000 
1 1 1   37    4   47 o   10.170   1.9620   13.970   2.7540   6.3680   2.7960 7.606000 3.925000 
1 1 1   37    4   48 o   22.770   1.1370   21.750   1.6440   23.780   1.5710 -2.035000 2.274000 
1 1 1   37    4   49 o   10.590   2.1090   11.370   2.7970   9.8000   3.1580 1.574000 4.219000 
1 1 1   37    4   50 o   12.790   1.9500   13.700   2.5490   11.870   2.9510 1.836000 3.899000 
1 1 1   37    5    0 o   6.5920   2.9280   6.5920   2.9280   6.5920   2.9280 0.000000 0.000000 
1 1 1   37    5    1 o   28.940   0.9597   28.650   1.4000   29.220   1.3130 -0.5711000 1.919000 
1 1 1   37    5    2 o   70.200   0.5382   70.000   0.7557   70.400   0.7665 -0.4002000 1.076000 
1 1 1   37    5    3 o   54.980   0.5882   54.890   0.8335   55.070   0.8301 -0.1735000 1.176000 
1 1 1   37    5    4 o   40.800   0.7220   41.000   1.0000   40.600   1.0420 0.4006000 1.444000 
1 1 1   37    5    5 o   66.700   0.5540   66.650   0.7901   66.760   0.7768 -0.1093000 1.108000 
1 1 1   37    5    6 o   14.480   1.9130   14.570   2.6320   14.380   2.7770 0.1971000 3.827000 
1 1 1   37    5    7 o   8.6500   2.2520   9.0820   3.2630   8.2180   3.1050 0.8642000 4.504000 
1 1 1   37    5    8 o   65.120   0.5522   64.960   0.7846   65.280   0.7771 -0.3221000 1.104000 
1 1 1   37    5    9 o   26.390   1.0160   27.220   1.3800   25.550   1.4920 1.673000 2.032000 
1 1 1   37    5   10 o   31.490   0.9488   31.320   1.2510   31.670   1.4270 -0.3538000 1.898000 
1 1 1   37    5   11 o   30.320   0.9125   29.900   1.3180   30.730   1.2630 -0.8321000 1.825000 
1 1 1   37    5   12 o   56.490   0.5816   56.250   0.8300   56.730   0.8151 -0.4812000 1.163000 
1 1 1   37    5   13 o   30.990   0.8384   30.150   1.2130   31.820   1.1580 -1.670000 1.677000 
1 1 1   37    5   14 o   23.510   1.1220   22.660   1.6360   24.360   1.5360 -1.700000 2.244000 
1 1 1   37    5   15 o   20.210   1.2710   20.150   1.7520   20.270   1.8430 -0.1186000 2.543000 
1 1 1   37    5   16 o   35.810   0.7762   35.120   1.1030   36.490   1.0920 -1.377000 1.552000 
1 1 1   37    5   17 o   50.070   0.5987   49.940   0.8304   50.210   0.8627 -0.2698000 1.197000 
1 1 1   37    5   18 o   27.650   0.9460   27.110   1.3640   28.190   1.3110 -1.075000 1.892000 
1 1 1   37    5   19 o   66.250   0.5310   66.180   0.7439   66.310   0.7580 -0.1316000 1.062000 
1 1 1   37    5   20 o   48.230   0.6198   48.190   0.8654   48.270   0.8874 -0.8194000E-01 1.240000 
1 1 1   37    5   21 o   36.600   0.7422   36.690   1.0210   36.510   1.0780 0.1779000 1.484000 
1 1 1   37    5   22 o   33.250   0.8374   33.260   1.1940   33.250   1.1740 0.7893000E-02 1.675000 
1 1 1   37    5   23 o   18.950   1.4330   18.250   2.0610   19.650   1.9910 -1.403000 2.866000 
1 1 1   37    5   24 o   50.830   0.6052   51.780   0.8343   49.890   0.8771 1.894000 1.210000 
1 1 1   37    5   25 o   63.300   0.5655   63.120   0.7948   63.470   0.8047 -0.3536000 1.131000 
1 1 1   37    5   26 o   17.660   1.6050   16.850   2.3700   18.480   2.1650 -1.624000 3.211000 
1 1 1   37    5   27 o   50.970   0.6285   50.720   0.8927   51.220   0.8849 -0.5024000 1.257000 
1 1 1   37    5   28 o   51.880   0.6312   51.460   0.8802   52.290   0.9050 -0.8256000 1.262000 
1 1 1   37    5   29 o   15.850   1.8890   18.790   2.1450   12.910   3.1110 5.874000 3.779000 
1 1 1   37    5   30 o   12.160   2.2040   10.510   3.2820   13.800   2.9420 -3.296000 4.408000 
1 1 1   37    5   31 o   23.350   1.2190   22.600   1.7200   24.110   1.7270 -1.507000 2.437000 
1 1 1   37    5   32 o   26.810   1.0900   27.790   1.4080   25.820   1.6640 1.967000 2.180000 
1 1 1   37    5   33 o   9.7330   2.3780   9.5890   3.3380   9.8760   3.3880 -0.2867000 4.756000 
1 1 1   37    5   34 o   21.460   1.4250   21.600   1.8830   21.320   2.1400 0.2743000 2.851000 
1 1 1   37    5   35 o   8.0150   2.2650   7.5400   3.1190   8.4900   3.2840 -0.9501000 4.529000 
1 1 1   37    5   36 o   38.110   0.7589   37.670   1.0620   38.550   1.0840 -0.8864000 1.518000 
1 1 1   37    5   37 o   7.4490   2.1740   7.5110   3.0890   7.3870   3.0590 0.1245000 4.347000 
1 1 1   37    5   38 o   42.240   0.6800   41.460   0.9611   43.030   0.9622 -1.566000 1.360000 
1 1 1   37    5   39 o   28.080   1.1190   31.230   1.3910   24.940   1.7530 6.294000 2.238000 
1 1 1   37    5   40 o   21.990   1.1840   22.850   1.5810   21.120   1.7620 1.725000 2.367000 
1 1 1   37    5   41 o   16.490   1.6240   16.370   2.3070   16.620   2.2850 -0.2504000 3.247000 
1 1 1   37    5   42 o   13.030   1.9710   8.2400   3.3760   17.810   2.0340 -9.574000 3.941000 
1 1 1   37    5   43 o   26.790   0.9284   28.090   1.3340   25.490   1.2910 2.600000 1.857000 
1 1 1   37    5   44 o   7.9270   2.1450   9.1210   3.2330   6.7320   2.8200 2.389000 4.291000 
1 1 1   37    5   45 o   15.900   1.8700   16.060   2.4140   15.730   2.8580 0.3253000 3.741000 
1 1 1   37    5   46 o   26.640   1.2410   24.750   1.8720   28.540   1.6300 -3.795000 2.482000 
1 1 1   37    5   47 o   6.9660   2.1120   6.5270   2.8790   7.4060   3.0910 -0.8791000 4.224000 
1 1 1   37    5   48 o   27.350   0.9724   27.750   1.3210   26.950   1.4280 0.7966000 1.945000 
1 1 1   37    5   49 o   12.150   1.9700   14.820   2.2880   9.4830   3.2090 5.337000 3.941000 
1 1 1   37    5   50 o   7.6780   2.0840   8.9540   3.0600   6.4030   2.8310 2.550000 4.168000 
1 1 1   37    6    0 o   11.830   3.2660   11.830   3.2660   11.830   3.2660 0.000000 0.000000 
1 1 1   37    6    1 o   34.180   0.8150   35.060   1.1370   33.310   1.1680 1.748000 1.630000 
1 1 1   37    6    2 o   74.930   0.5378   74.990   0.7566   74.870   0.7646 0.1265000 1.076000 
1 1 1   37    6    3 o   54.910   0.5880   54.320   0.8357   55.510   0.8275 -1.198000 1.176000 
1 1 1   37    6    4 o   53.170   0.6110   53.350   0.8537   53.000   0.8742 0.3490000 1.222000 
1 1 1   37    6    5 o   76.500   0.5427   76.430   0.7764   76.570   0.7584 -0.1406000 1.085000 
1 1 1   37    6    6 o   34.370   0.8308   34.310   1.1660   34.430   1.1840 -0.1189000 1.662000 
1 1 1   37    6    7 o   28.900   0.9383   28.310   1.3670   29.500   1.2860 -1.192000 1.877000 
1 1 1   37    6    8 o   43.350   0.6816   42.970   0.9966   43.730   0.9300 -0.7648000 1.363000 
1 1 1   37    6    9 o   26.950   1.0160   27.050   1.3910   26.850   1.4810 0.2007000 2.032000 
1 1 1   37    6   10 o   18.420   1.9780   16.400   3.3110   20.440   2.1650 -4.042000 3.956000 
1 1 1   37    6   11 o   53.660   0.5950   54.310   0.8470   53.020   0.8360 1.298000 1.190000 
1 1 1   37    6   12 o   26.380   1.0280   24.170   1.5590   28.580   1.3400 -4.406000 2.055000 
1 1 1   37    6   13 o   24.400   1.0700   23.960   1.5440   24.850   1.4810 -0.8851000 2.139000 
1 1 1   37    6   14 o   26.350   1.0160   27.680   1.3540   25.020   1.5150 2.655000 2.032000 
1 1 1   37    6   15 o   50.530   0.6078   50.830   0.8608   50.230   0.8582 0.6024000 1.216000 
1 1 1   37    6   16 o   61.870   0.5412   61.710   0.7605   62.020   0.7703 -0.3026000 1.082000 
1 1 1   37    6   17 o   17.650   1.7210   15.400   2.6570   19.910   2.1880 -4.511000 3.442000 
1 1 1   37    6   18 o   5.5000   1.8190   5.4540   2.5620   5.5460   2.5830 -0.9239000E-01 3.638000 
1 1 1   37    6   19 o   56.230   0.5638   56.440   0.7864   56.020   0.8081 0.4244000 1.128000 
1 1 1   37    6   20 o   42.120   0.6677   41.990   0.9279   42.260   0.9604 -0.2660000 1.335000 
1 1 1   37    6   21 o   62.290   0.5553   61.930   0.7852   62.650   0.7855 -0.7215000 1.111000 
1 1 1   37    6   22 o   9.2120   2.2950   9.7240   3.2530   8.6990   3.2380 1.026000 4.590000 
1 1 1   37    6   23 o   51.310   0.5999   51.210   0.8321   51.410   0.8643 -0.2021000 1.200000 
1 1 1   37    6   24 o   43.920   0.6823   45.030   0.9507   42.810   0.9788 2.221000 1.365000 
1 1 1   37    6   25 f   62.510   0.5732   61.770   0.8148   63.250   0.8064 -1.481000 1.146000 
1 1 1   37    6   26 o   53.640   0.6154   53.420   0.8652   53.860   0.8754 -0.4456000 1.231000 
1 1 1   37    6   27 o   61.040   0.5789   61.460   0.8156   60.630   0.8217 0.8295000 1.158000 
1 1 1   37    6   28 o   72.130   0.5570   70.700   0.7880   73.560   0.7874 -2.861000 1.114000 
1 1 1   37    6   29 o   49.080   0.6564   49.260   0.9240   48.900   0.9325 0.3612000 1.313000 
1 1 1   37    6   30 o   62.970   0.5747   62.410   0.8090   63.530   0.8165 -1.122000 1.149000 
1 1 1   37    6   31 o   20.050   1.4320   19.640   2.0070   20.450   2.0430 -0.8079000 2.864000 
1 1 1   37    6   32 o   44.410   0.6921   44.200   0.9628   44.630   0.9945 -0.4307000 1.384000 
1 1 1   37    6   33 o   6.8580   2.0960   6.0440   2.7600   7.6720   3.1560 -1.627000 4.192000 
1 1 1   37    6   34 o   37.180   0.9225   36.350   1.3050   38.020   1.3040 -1.673000 1.845000 
1 1 1   37    6   35 o   7.3070   2.1990   6.5180   2.8970   8.0960   3.3100 -1.578000 4.398000 
1 1 1   37    6   36 o   22.350   1.1870   21.230   1.7640   23.470   1.5880 -2.241000 2.373000 
1 1 1   37    6   37 o   24.190   1.1410   21.800   1.7270   26.580   1.4930 -4.779000 2.283000 
1 1 1   37    6   38 o   39.840   0.7725   38.520   1.0470   41.160   1.1360 -2.633000 1.545000 
1 1 1   37    6   39 o   12.750   2.0310   11.010   3.0630   14.480   2.6680 -3.473000 4.062000 
1 1 1   37    6   40 o   10.740   2.4450   10.490   3.3750   10.980   3.5380 -0.4972000 4.889000 
1 1 1   37    6   41 o   20.870   1.2310   20.720   1.8350   21.030   1.6410 -0.3053000 2.461000 
1 1 1   37    6   42 o   7.7420   2.1030   7.8690   3.0480   7.6150   2.8990 0.2541000 4.206000 
1 1 1   37    6   43 o   14.740   1.7800   16.470   2.2020   13.010   2.7980 3.456000 3.561000 
1 1 1   37    6   44 o   13.460   1.9750   15.120   2.5130   11.800   3.0480 3.320000 3.950000 
1 1 1   37    6   45 o   32.290   0.9553   31.370   1.2540   33.200   1.4420 -1.823000 1.911000 
1 1 1   37    6   46 o   26.260   1.2930   22.950   2.0580   29.560   1.5660 -6.608000 2.586000 
1 1 1   37    6   47 f   10.360   2.2380   9.7980   3.1470   10.930   3.1820 -1.128000 4.475000 
1 1 1   37    6   48 o   16.100   1.5890   15.850   2.1760   16.340   2.3170 -0.4948000 3.179000 
1 1 1   37    6   49 o   9.3610   2.1870   8.2260   2.9940   10.500   3.1890 -2.271000 4.375000 
1 1 1   37    6   50 o   12.840   2.5480   16.780   3.1350   8.9070   4.0190 7.875000 5.097000 
1 1 1   37    7    0 o   15.960   2.4900   15.960   2.4900   15.960   2.4900 0.000000 0.000000 
1 1 1   37    7    1 o   31.470   0.9823   32.250   1.2250   30.700   1.5360 1.557000 1.965000 
1 1 1   37    7    2 o   93.830   0.5605   94.030   0.7977   93.630   0.7875 0.4006000 1.121000 
1 1 1   37    7    3 o   46.080   0.6382   46.470   0.8996   45.700   0.9056 0.7726000 1.276000 
1 1 1   37    7    4 o   59.730   0.5744   59.500   0.8057   59.960   0.8189 -0.4632000 1.149000 
1 1 1   37    7    5 o   26.140   1.0250   24.680   1.5060   27.600   1.3900 -2.922000 2.049000 
1 1 1   37    7    6 o   35.720   0.8132   35.130   1.1780   36.320   1.1210 -1.190000 1.626000 
1 1 1   37    7    7 o   25.580   1.0660   25.510   1.4950   25.650   1.5200 -0.1373000 2.132000 
1 1 1   37    7    8 o   45.920   0.6510   46.300   0.9318   45.530   0.9093 0.7689000 1.302000 
1 1 1   37    7    9 o   54.080   0.7987   53.350   1.2650   54.820   0.9749 -1.471000 1.597000 
1 1 1   37    7   10 o   11.710   2.1620   13.010   2.8680   10.410   3.2350 2.609000 4.323000 
1 1 1   37    7   11 o   43.950   0.6692   43.550   0.9546   44.350   0.9381 -0.8039000 1.338000 
1 1 1   37    7   12 o   73.270   0.5315   73.540   0.7571   72.990   0.7462 0.5523000 1.063000 
1 1 1   37    7   13 o   40.570   0.6893   39.850   1.0230   41.290   0.9243 -1.444000 1.379000 
1 1 1   37    7   14 o   56.210   0.6748   56.200   0.9646   56.220   0.9440 -0.1112000E-01 1.350000 
1 1 1   37    7   15 o   53.670   0.6019   52.590   0.8720   54.740   0.8299 -2.150000 1.204000 
1 1 1   37    7   16 o  110.400   0.7218  109.700   1.1760  111.100   0.8378 -1.426000 1.444000 
1 1 1   37    7   17 o   57.820   0.5686   57.280   0.8143   58.360   0.7938 -1.082000 1.137000 
1 1 1   37    7   18 o   56.120   0.5565   56.480   0.7899   55.770   0.7842 0.7014000 1.113000 
1 1 1   37    7   19 o   28.390   0.9472   28.470   1.3230   28.320   1.3560 0.1563000 1.894000 
1 1 1   37    7   20 o   20.970   1.2030   20.200   1.7130   21.740   1.6900 -1.543000 2.407000 
1 1 1   37    7   21 o   48.020   0.6313   48.190   0.8887   47.840   0.8970 0.3563000 1.263000 
1 1 1   37    7   22 o   26.460   0.9834   25.820   1.4350   27.100   1.3450 -1.276000 1.967000 
1 1 1   37    7   23 o   47.700   0.6259   47.340   0.8665   48.070   0.9034 -0.7353000 1.252000 
1 1 1   37    7   24 o   26.100   1.0560   25.840   1.5010   26.370   1.4860 -0.5324000 2.112000 
1 1 1   37    7   25 o   14.260   1.9520   14.930   2.6120   13.590   2.9020 1.338000 3.904000 
1 1 1   37    7   26 o   57.440   0.6020   57.080   0.8595   57.810   0.8431 -0.7285000 1.204000 
1 1 1   37    7   27 o   65.700   0.5741   66.410   0.8182   65.000   0.8056 1.405000 1.148000 
1 1 1   37    7   28 o   73.620   0.5608   73.810   0.7980   73.440   0.7881 0.3731000 1.122000 
1 1 1   37    7   29 o   52.580   0.6358   51.610   0.9169   53.550   0.8809 -1.939000 1.272000 
1 1 1   37    7   30 o   60.310   0.5869   60.810   0.8274   59.800   0.8325 1.011000 1.174000 
1 1 1   37    7   31 o   41.820   0.7321   40.810   1.0300   42.830   1.0400 -2.017000 1.464000 
1 1 1   37    7   32 o   31.490   0.9033   30.870   1.2540   32.110   1.3000 -1.242000 1.807000 
1 1 1   37    7   33 o   6.7480   2.0730   7.5680   3.1160   5.9290   2.7360 1.639000 4.146000 
1 1 1   37    7   34 o   24.220   1.3460   27.590   1.4850   20.850   2.2460 6.733000 2.693000 
1 1 1   37    7   35 o   5.8460   1.9090   5.8800   2.7140   5.8120   2.6860 0.6782000E-01 3.819000 
1 1 1   37    7   36 o   53.430   0.6037   52.790   0.8604   54.070   0.8472 -1.281000 1.207000 
1 1 1   37    7   37 o   32.960   0.8568   32.890   1.1850   33.020   1.2380 -0.1298000 1.714000 
1 1 1   37    7   38 o   17.820   1.4620   16.530   2.2850   19.120   1.8250 -2.590000 2.924000 
1 1 1   37    7   39 o   18.920   1.3300   19.310   1.8730   18.530   1.8880 0.7784000 2.660000 
1 1 1   37    7   40 o   18.510   1.3500   18.230   1.9850   18.800   1.8300 -0.5695000 2.700000 
1 1 1   37    7   41 o   27.990   0.9594   28.900   1.2790   27.080   1.4300 1.823000 1.919000 
1 1 1   37    7   42 o   8.0840   2.0920   10.100   3.1740   6.0630   2.7260 4.041000 4.184000 
1 1 1   37    7   43 o   9.9400   2.1760   11.460   3.0090   8.4180   3.1460 3.044000 4.353000 
1 1 1   37    7   44 o   11.330   2.1970   11.870   3.0350   10.800   3.1770 1.076000 4.394000 
1 1 1   37    7   45 o   22.640   1.2030   21.530   1.7730   23.760   1.6260 -2.231000 2.406000 
1 1 1   37    7   46 o   10.710   2.4610   9.4040   3.4990   12.020   3.4610 -2.616000 4.922000 
1 1 1   37    7   47 o   10.980   2.1430   9.7720   3.0790   12.180   2.9810 -2.406000 4.286000 
1 1 1   37    7   48 o   18.540   1.4270   20.590   1.7030   16.490   2.2900 4.100000 2.854000 
1 1 1   37    7   49 o   15.040   1.7480   16.990   2.0170   13.100   2.8540 3.887000 3.495000 
1 1 1   37    8    0 o   29.830   1.2640   29.830   1.2640   29.830   1.2640 0.000000 0.000000 
1 1 1   37    8    1 o   51.410   0.6264   50.050   0.8926   52.780   0.8792 -2.731000 1.253000 
1 1 1   37    8    2 o   50.460   0.6252   50.840   0.8955   50.070   0.8727 0.7707000 1.250000 
1 1 1   37    8    3 o   84.810   0.5458   85.070   0.7692   84.550   0.7744 0.5120000 1.092000 
1 1 1   37    8    4 o   50.000   0.6185   50.540   0.8874   49.460   0.8617 1.075000 1.237000 
1 1 1   37    8    5 o   48.240   0.6288   48.240   0.8759   48.250   0.9023 -0.1114000E-01 1.258000 
1 1 1   37    8    6 o   67.560   0.5865   68.250   0.8849   66.870   0.7701 1.377000 1.173000 
1 1 1   37    8    7 o   16.840   1.6420   16.370   2.3380   17.320   2.3060 -0.9518000 3.284000 
1 1 1   37    8    8 o   16.340   1.8960   14.580   2.8570   18.100   2.4940 -3.518000 3.793000 
1 1 1   37    8    9 o   70.290   0.5338   69.490   0.7502   71.080   0.7597 -1.585000 1.068000 
1 1 1   37    8   10 o   46.790   0.6439   45.960   0.9141   47.630   0.9071 -1.667000 1.288000 
1 1 1   37    8   11 o   13.910   1.9300   15.660   2.4400   12.170   2.9890 3.498000 3.859000 
1 1 1   37    8   12 o   63.840   0.5923   63.760   0.8986   63.920   0.7718 -0.1546000 1.185000 
1 1 1   37    8   13 o   24.700   1.0890   24.910   1.5560   24.490   1.5230 0.4199000 2.177000 
1 1 1   37    8   14 o   36.720   0.8191   37.230   1.2440   36.220   1.0660 1.013000 1.638000 
1 1 1   37    8   15 o   67.380   0.5439   67.650   0.7765   67.120   0.7617 0.5366000 1.088000 
1 1 1   37    8   16 o   97.990   0.6084   98.460   0.9252   97.510   0.7904 0.9454000 1.217000 
1 1 1   37    8   17 o   48.730   0.6218   49.360   0.8913   48.100   0.8672 1.256000 1.244000 
1 1 1   37    8   18 o   57.390   0.5647   57.360   0.8075   57.420   0.7896 -0.6086000E-01 1.129000 
1 1 1   37    8   19 o   48.570   0.6172   48.850   0.8594   48.290   0.8861 0.5595000 1.234000 
1 1 1   37    8   20 o   40.150   0.6898   40.510   0.9542   39.790   0.9964 0.7141000 1.380000 
1 1 1   37    8   21 o   36.990   0.7603   36.610   1.0700   37.370   1.0810 -0.7646000 1.521000 
1 1 1   37    8   22 o   39.960   0.7281   40.850   1.0210   39.060   1.0380 1.786000 1.456000 
1 1 1   37    8   23 o   26.120   1.0210   27.350   1.3500   24.880   1.5330 2.478000 2.043000 
1 1 1   37    8   24 o   30.550   0.9083   30.230   1.2820   30.880   1.2870 -0.6480000 1.817000 
1 1 1   37    8   25 o   33.600   0.8438   33.110   1.1970   34.100   1.1900 -0.9938000 1.688000 
1 1 1   37    8   26 f   33.280   0.8785   33.330   1.2250   33.220   1.2600 0.1059000 1.757000 
1 1 1   37    8   27 o   55.600   0.6002   54.940   0.8548   56.260   0.8426 -1.325000 1.200000 
1 1 1   37    8   28 o   31.110   0.9486   32.610   1.2690   29.610   1.4100 3.007000 1.897000 
1 1 1   37    8   29 o   49.480   0.6445   49.280   0.9160   49.690   0.9068 -0.4152000 1.289000 
1 1 1   37    8   30 o   19.080   1.4810   20.340   1.9340   17.810   2.2440 2.534000 2.963000 
1 1 1   37    8   31 o   25.300   1.1300   25.320   1.5730   25.270   1.6230 0.4554000E-01 2.261000 
1 1 1   37    8   32 o   23.130   1.2270   22.660   1.7430   23.600   1.7280 -0.9486000 2.455000 
1 1 1   37    8   33 o   10.240   2.3580   8.3460   3.2400   12.140   3.4270 -3.791000 4.717000 
1 1 1   37    8   34 o   31.610   1.0610   29.660   1.5700   33.570   1.4280 -3.915000 2.123000 
1 1 1   37    8   35 o   8.4920   2.2570   7.9990   3.1360   8.9860   3.2470 -0.9873000 4.514000 
1 1 1   37    8   36 o   9.6850   1.8960   5.9470   2.7270   13.420   2.6360 -7.476000 3.793000 
1 1 1   37    8   37 o   9.0310   2.2110   8.1300   3.1250   9.9320   3.1290 -1.801000 4.422000 
1 1 1   37    8   38 o   6.1420   1.9140   5.1190   2.4500   7.1640   2.9420 -2.045000 3.829000 
1 1 1   37    8   39 o   27.450   1.0050   28.690   1.3460   26.200   1.4930 2.483000 2.010000 
1 1 1   37    8   40 o   19.540   1.3810   20.000   1.8260   19.080   2.0730 0.9143000 2.762000 
1 1 1   37    8   41 f   25.200   1.1500   24.750   1.6290   25.660   1.6230 -0.9104000 2.300000 
1 1 1   37    8   42 o   19.340   1.3560   21.340   1.6850   17.350   2.1250 3.994000 2.712000 
1 1 1   37    8   43 o   7.7610   2.0880   9.7260   3.2060   5.7960   2.6780 3.930000 4.177000 
1 1 1   37    8   44 o   15.060   1.7880   14.570   2.6390   15.550   2.4120 -0.9775000 3.575000 
1 1 1   37    8   45 o   7.6880   2.0660   4.5880   2.2900   10.790   3.4390 -6.200000 4.131000 
1 1 1   37    8   46 o   11.610   2.2690   13.840   3.1450   9.3930   3.2710 4.444000 4.538000 
1 1 1   37    8   47 o   15.890   1.9200   13.280   3.2540   18.500   2.0390 -5.216000 3.840000 
1 1 1   37    8   48 o   11.810   2.3070   11.250   3.4960   12.380   3.0120 -1.132000 4.615000 
1 1 1   37    8   49 o   15.250   1.9840   12.880   3.3240   17.610   2.1670 -4.729000 3.968000 
1 1 1   37    9    0 o   10.470   3.3030   10.470   3.3030   10.470   3.3030 0.000000 0.000000 
1 1 1   37    9    1 o   82.260   0.5428   81.630   0.7745   82.900   0.7605 -1.271000 1.086000 
1 1 1   37    9    2 o   31.460   0.9613   34.220   1.2930   28.700   1.4230 5.522000 1.923000 
1 1 1   37    9    3 o   59.020   0.5831   59.410   0.8136   58.630   0.8355 0.7881000 1.166000 
1 1 1   37    9    4 f   38.140   0.7450   39.330   1.0300   36.940   1.0770 2.389000 1.490000 
1 1 1   37    9    5 o   70.390   0.5503   71.620   0.7774   69.160   0.7791 2.460000 1.101000 
1 1 1   37    9    6 o   47.680   0.6770   47.220   1.0190   48.130   0.8916 -0.9109000 1.354000 
1 1 1   37    9    7 o   30.080   0.9034   30.610   1.2850   29.550   1.2710 1.057000 1.807000 
1 1 1   37    9    8 o   29.590   0.9395   29.470   1.3630   29.720   1.2930 -0.2525000 1.879000 
1 1 1   37    9    9 o   53.100   0.5906   53.620   0.8460   52.580   0.8243 1.039000 1.181000 
1 1 1   37    9   10 o   28.040   0.9543   28.440   1.3830   27.630   1.3150 0.8062000 1.909000 
1 1 1   37    9   11 o   60.460   0.5694   59.950   0.8046   60.970   0.8060 -1.022000 1.139000 
1 1 1   37    9   12 o   98.730   0.5678   98.340   0.8041   99.120   0.8018 -0.7787000 1.136000 
1 1 1   37    9   13 o   46.780   0.7375   44.330   1.0720   49.240   1.0130 -4.911000 1.475000 
1 1 1   37    9   14 o   44.030   0.6727   44.070   0.9425   43.990   0.9602 0.7950000E-01 1.345000 
1 1 1   37    9   15 o   71.520   0.5412   72.160   0.7612   70.880   0.7696 1.284000 1.082000 
1 1 1   37    9   16 o  113.800   0.6027  113.400   0.8500  114.200   0.8548 -0.7532000 1.205000 
1 1 1   37    9   17 o   53.630   0.6715   52.300   0.9542   54.950   0.9451 -2.659000 1.343000 
1 1 1   37    9   18 o   18.350   1.4680   20.190   1.8330   16.510   2.2940 3.688000 2.936000 
1 1 1   37    9   19 o   46.470   0.6225   45.490   0.8687   47.460   0.8918 -1.977000 1.245000 
1 1 1   37    9   20 o   46.610   0.6332   47.530   0.8639   45.690   0.9261 1.845000 1.266000 
1 1 1   37    9   21 o   23.310   1.1680   25.330   1.4990   21.290   1.7910 4.047000 2.335000 
1 1 1   37    9   22 f   29.180   0.9439   29.350   1.3310   29.020   1.3380 0.3309000 1.888000 
1 1 1   37    9   23 o   33.330   0.8350   33.230   1.1780   33.420   1.1830 -0.1969000 1.670000 
1 1 1   37    9   24 o   13.590   2.0270   17.680   2.1400   9.4890   3.4430 8.193000 4.054000 
1 1 1   37    9   25 o   14.340   1.9920   17.970   2.2690   10.710   3.2740 7.265000 3.983000 
1 1 1   37    9   26 o   28.050   1.0350   27.050   1.5300   29.050   1.3950 -2.000000 2.071000 
1 1 1   37    9   27 o   53.330   0.6208   53.210   0.8690   53.460   0.8868 -0.2563000 1.242000 
1 1 1   37    9   28 o   52.370   0.6497   52.370   0.9056   52.370   0.9318 0.3010000E-02 1.299000 
1 1 1   37    9   29 o   30.480   0.9438   29.040   1.4150   31.920   1.2490 -2.887000 1.888000 
1 1 1   37    9   30 o   21.550   1.3040   21.730   1.8640   21.360   1.8240 0.3688000 2.608000 
1 1 1   37    9   31 o   16.160   1.8320   13.690   2.9570   18.640   2.1640 -4.953000 3.664000 
1 1 1   37    9   32 o   14.630   1.9770   17.370   2.2960   11.890   3.2180 5.479000 3.954000 
1 1 1   37    9   33 o   30.230   0.9816   29.980   1.4160   30.470   1.3600 -0.4869000 1.963000 
1 1 1   37    9   34 o   14.470   2.0380   11.970   3.2740   16.980   2.4270 -5.008000 4.075000 
1 1 1   37    9   35 f   10.020   2.2120   10.540   3.1760   9.5060   3.0800 1.035000 4.424000 
1 1 1   37    9   36 o   25.120   1.0570   24.860   1.4620   25.380   1.5280 -0.5157000 2.115000 
1 1 1   37    9   37 o   9.5860   2.2560   7.8460   3.0640   11.330   3.3110 -3.480000 4.512000 
1 1 1   37    9   38 o   28.760   1.1040   30.530   1.3590   26.990   1.7410 3.545000 2.208000 
1 1 1   37    9   39 o   26.090   1.0490   26.910   1.4220   25.260   1.5430 1.653000 2.099000 
1 1 1   37    9   40 o   19.190   1.4330   18.220   2.0830   20.160   1.9690 -1.934000 2.866000 
1 1 1   37    9   41 o   26.400   1.0630   26.040   1.4370   26.750   1.5660 -0.7052000 2.125000 
1 1 1   37    9   42 o   20.320   1.2390   19.690   1.7720   20.960   1.7330 -1.274000 2.479000 
1 1 1   37    9   43 o   7.0360   2.0330   5.4990   2.5590   8.5740   3.1610 -3.075000 4.066000 
1 1 1   37    9   44 o   13.300   2.4260   15.150   3.1860   11.450   3.6600 3.704000 4.852000 
1 1 1   37    9   45 o   4.8660   1.6980   4.7320   2.3740   4.9990   2.4290 -0.2669000 3.397000 
1 1 1   37    9   46 o   17.670   2.0230   19.860   3.1470   15.480   2.5440 4.377000 4.047000 
1 1 1   37    9   47 o   15.990   1.8410   16.670   2.6860   15.300   2.5170 1.367000 3.681000 
1 1 1   37    9   48 o   12.820   2.0710   15.230   2.6300   10.410   3.2010 4.826000 4.143000 
1 1 1   37    9   49 o   10.590   2.0090   6.8800   2.9970   14.300   2.6780 -7.420000 4.019000 
1 1 1   37   10    0 o   33.890   1.1950   33.890   1.1950   33.890   1.1950 0.000000 0.000000 
1 1 1   37   10    1 o   37.540   0.7858   36.560   1.1180   38.530   1.1050 -1.976000 1.572000 
1 1 1   37   10    2 o   12.410   2.1420   14.960   2.7070   9.8590   3.3210 5.101000 4.285000 
1 1 1   37   10    3 o   27.860   1.1820   29.200   1.3290   26.510   1.9550 2.691000 2.364000 
1 1 1   37   10    4 o   58.710   0.6203   59.500   0.8004   57.920   0.9479 1.580000 1.241000 
1 1 1   37   10    5 o   53.760   0.5886   53.600   0.8302   53.920   0.8346 -0.3201000 1.177000 
1 1 1   37   10    6 o   31.910   0.8896   31.580   1.2550   32.230   1.2610 -0.6499000 1.779000 
1 1 1   37   10    7 o   48.160   0.6263   47.820   0.8726   48.490   0.8986 -0.6684000 1.253000 
1 1 1   37   10    8 o   24.800   1.0770   24.870   1.5240   24.730   1.5230 0.1463000 2.154000 
1 1 1   37   10    9 o   76.750   0.5426   77.120   0.7630   76.370   0.7718 0.7494000 1.085000 
1 1 1   37   10   10 o   17.410   1.5180   16.400   2.2030   18.430   2.0880 -2.032000 3.036000 
1 1 1   37   10   11 o   45.750   0.6398   46.130   0.8950   45.360   0.9146 0.7706000 1.280000 
1 1 1   37   10   12 f   74.860   0.5460   74.660   0.7703   75.060   0.7740 -0.3952000 1.092000 
1 1 1   37   10   13 o   65.370   0.5581   65.820   0.7965   64.920   0.7820 0.8917000 1.116000 
1 1 1   37   10   14 o   41.130   0.9998   36.450   1.6760   45.810   1.0900 -9.358000 2.000000 
1 1 1   37   10   15 o   28.820   1.0550   31.000   1.2640   26.640   1.6890 4.354000 2.109000 
1 1 1   37   10   16 o  126.500   0.6470  126.800   0.9183  126.200   0.9116 0.5359000 1.294000 
1 1 1   37   10   17 o   33.140   0.8423   32.920   1.1980   33.370   1.1850 -0.4535000 1.685000 
1 1 1   37   10   18 o   55.730   0.5727   55.570   0.8153   55.890   0.8045 -0.3189000 1.145000 
1 1 1   37   10   19 o   50.420   0.6004   49.570   0.8341   51.280   0.8637 -1.714000 1.201000 
1 1 1   37   10   20 o   72.150   0.5253   71.790   0.7349   72.510   0.7509 -0.7204000 1.051000 
1 1 1   37   10   21 o   29.570   0.9548   30.030   1.3340   29.110   1.3660 0.9197000 1.910000 
1 1 1   37   10   22 o   13.160   2.0160   12.720   2.9270   13.610   2.7750 -0.8899000 4.033000 
1 1 1   37   10   23 o   35.320   0.7872   35.180   1.1010   35.460   1.1250 -0.2858000 1.574000 
1 1 1   37   10   24 o   16.700   1.6900   17.660   2.2090   15.740   2.5590 1.924000 3.380000 
1 1 1   37   10   25 o   17.640   1.5700   18.180   2.2100   17.100   2.2300 1.073000 3.139000 
1 1 1   37   10   26 o   54.950   0.6052   54.860   0.8574   55.030   0.8542 -0.1659000 1.210000 
1 1 1   37   10   27 o   67.370   0.5747   68.010   0.8191   66.740   0.8064 1.262000 1.149000 
1 1 1   37   10   28 o   49.590   0.7066   50.130   1.0610   49.060   0.9330 1.074000 1.413000 
1 1 1   37   10   29 f   10.650   2.3460   10.490   3.3500   10.810   3.2870 -0.3183000 4.693000 
1 1 1   37   10   30 o   26.180   1.0950   26.140   1.5540   26.230   1.5440 -0.9013000E-01 2.191000 
1 1 1   37   10   31 o   16.000   1.7210   15.350   2.6260   16.640   2.2260 -1.285000 3.443000 
1 1 1   37   10   32 o   17.430   1.5240   17.480   2.2010   17.380   2.1090 0.9723000E-01 3.048000 
1 1 1   37   10   33 o   53.900   0.6841   54.240   0.8764   53.560   1.0510 0.6825000 1.368000 
1 1 1   37   10   34 o   6.9960   2.1380   7.4630   3.1280   6.5300   2.9160 0.9338000 4.277000 
1 1 1   37   10   35 o   8.6360   2.2440   9.6150   3.2210   7.6560   3.1260 1.958000 4.489000 
1 1 1   37   10   36 o   9.6320   2.2910   9.6680   3.2100   9.5960   3.2690 0.7202000E-01 4.581000 
1 1 1   37   10   37 o   19.030   1.6280   19.270   2.1430   18.800   2.4510 0.4700000 3.255000 
1 1 1   37   10   38 o   19.030   1.5480   16.770   2.4990   21.300   1.8270 -4.528000 3.096000 
1 1 1   37   10   39 o   31.190   0.8802   31.170   1.2070   31.210   1.2810 -0.4138000E-01 1.760000 
1 1 1   37   10   40 o   16.020   1.7810   18.820   1.9570   13.220   2.9750 5.602000 3.561000 
1 1 1   37   10   41 o   22.220   1.2530   21.180   1.7330   23.260   1.8100 -2.076000 2.505000 
1 1 1   37   10   42 o   16.280   1.8510   15.190   3.0850   17.360   2.0470 -2.175000 3.703000 
1 1 1   37   10   43 o   6.4060   2.0510   6.4220   2.9550   6.3890   2.8440 0.3307000E-01 4.101000 
1 1 1   37   10   44 o   24.130   1.2580   24.500   1.9810   23.750   1.5520 0.7472000 2.517000 
1 1 1   37   10   45 o   8.9490   2.6100   9.3710   3.8860   8.5270   3.4840 0.8446000 5.219000 
1 1 1   37   10   46 o   24.370   1.1250   24.010   1.6190   24.720   1.5610 -0.7115000 2.249000 
1 1 1   37   10   47 o   10.420   2.2900   10.410   3.2730   10.430   3.2030 -0.1972000E-01 4.579000 
1 1 1   37   10   48 o   12.820   2.1140   13.940   2.8780   11.700   3.0960 2.236000 4.227000 
1 1 1   37   10   49 o   9.0930   2.3200   9.4410   3.3590   8.7440   3.2000 0.6966000 4.639000 
1 1 1   37   11    0 o   45.810   0.9452   45.810   0.9452   45.810   0.9452 0.000000 0.000000 
1 1 1   37   11    1 o   91.720   0.6784   92.020   1.1130   91.420   0.7763 0.6033000 1.357000 
1 1 1   37   11    2 o   74.880   0.6225   74.440   0.8709   75.320   0.8897 -0.8863000 1.245000 
1 1 1   37   11    3 o   61.580   0.5823   61.590   0.8230   61.560   0.8240 0.3239000E-01 1.165000 
1 1 1   37   11    4 o   70.750   0.5463   70.740   0.7738   70.770   0.7712 -0.3040000E-01 1.093000 
1 1 1   37   11    5 o   41.000   0.7902   41.680   1.1970   40.310   1.0310 1.369000 1.580000 
1 1 1   37   11    6 o   43.920   0.6725   43.760   0.9748   44.070   0.9268 -0.3071000 1.345000 
1 1 1   37   11    7 o   43.560   0.6878   44.240   0.9683   42.870   0.9771 1.371000 1.376000 
1 1 1   37   11    8 f   12.690   2.0740   11.580   3.1200   13.800   2.7350 -2.216000 4.149000 
1 1 1   37   11    9 o   55.520   0.5726   55.440   0.8258   55.610   0.7934 -0.1727000 1.145000 
1 1 1   37   11   10 o   37.290   0.7569   38.280   1.0660   36.300   1.0750 1.987000 1.514000 
1 1 1   37   11   11 o   19.850   1.3370   19.200   1.9800   20.510   1.7990 -1.309000 2.675000 
1 1 1   37   11   12 o   38.970   0.8068   39.600   1.2020   38.340   1.0770 1.256000 1.614000 
1 1 1   37   11   13 o   49.590   0.6519   50.510   0.8591   48.670   0.9808 1.847000 1.304000 
1 1 1   37   11   14 o   33.970   0.8115   33.670   1.1650   34.260   1.1300 -0.5890000 1.623000 
1 1 1   37   11   15 o   7.4010   2.1380   8.4530   3.2380   6.3480   2.7910 2.105000 4.275000 
1 1 1   37   11   16 o   77.270   0.5396   77.270   0.7646   77.260   0.7616 0.7423000E-02 1.079000 
1 1 1   37   11   17 o   46.440   0.6404   45.860   0.9270   47.030   0.8839 -1.169000 1.281000 
1 1 1   37   11   18 o   76.630   0.5305   76.930   0.7609   76.320   0.7393 0.6131000 1.061000 
1 1 1   37   11   19 o   51.290   0.5969   51.180   0.8250   51.410   0.8629 -0.2314000 1.194000 
1 1 1   37   11   20 o   51.410   0.5928   51.460   0.8111   51.350   0.8646 0.1073000 1.186000 
1 1 1   37   11   21 o   62.890   0.5691   62.800   0.8098   62.980   0.7999 -0.1744000 1.138000 
1 1 1   37   11   22 o   30.990   0.9051   31.220   1.2620   30.750   1.2980 0.4768000 1.810000 
1 1 1   37   11   23 o   52.450   0.6037   53.800   0.8379   51.100   0.8694 2.701000 1.207000 
1 1 1   37   11   24 o   15.510   1.7800   16.370   2.2420   14.660   2.7640 1.714000 3.559000 
1 1 1   37   11   25 o   12.280   2.1890   13.270   2.9650   11.300   3.2200 1.970000 4.377000 
1 1 1   37   11   26 o   18.500   1.4820   18.540   2.0860   18.460   2.1040 0.7753000E-01 2.963000 
1 1 1   37   11   27 o   31.640   0.9326   31.660   1.3260   31.620   1.3120 0.4066000E-01 1.865000 
1 1 1   37   11   28 o   71.680   0.5406   71.770   0.8038   71.600   0.7233 0.1627000 1.081000 
1 1 1   37   11   29 f   8.0830   2.1520   9.9590   3.2950   6.2070   2.7690 3.752000 4.304000 
1 1 1   37   11   30 o   32.960   0.8971   32.960   1.2620   32.950   1.2750 0.1114000E-01 1.794000 
1 1 1   37   11   31 o   16.140   1.7670   14.810   2.6560   17.470   2.3320 -2.656000 3.534000 
1 1 1   37   11   32 o   25.030   1.1350   24.460   1.6030   25.590   1.6080 -1.128000 2.270000 
1 1 1   37   11   33 o   43.870   0.8960   42.890   1.3490   44.850   1.1800 -1.958000 1.792000 
1 1 1   37   11   34 f   20.000   1.4420   18.350   2.1920   21.640   1.8750 -3.288000 2.884000 
1 1 1   37   11   35 o   23.380   1.1860   23.420   1.5950   23.340   1.7550 0.8298000E-01 2.372000 
1 1 1   37   11   36 o   26.820   1.0410   28.070   1.3660   25.580   1.5710 2.493000 2.081000 
1 1 1   37   11   37 o   16.210   1.6740   15.980   2.3160   16.430   2.4180 -0.4465000 3.349000 
1 1 1   37   11   38 o   9.4400   2.3530   8.1300   3.4250   10.750   3.2270 -2.621000 4.706000 
1 1 1   37   11   39 o   35.420   0.9324   35.110   1.4810   35.730   1.1330 -0.6211000 1.865000 
1 1 1   37   11   40 o   10.970   2.4990   10.930   3.5970   11.020   3.4690 -0.9263000E-01 4.998000 
1 1 1   37   11   41 o   13.570   2.3580   16.200   3.5200   10.940   3.1400 5.261000 4.717000 
1 1 1   37   11   42 o   12.320   2.0880   10.370   3.3290   14.280   2.5210 -3.911000 4.176000 
1 1 1   37   11   43 o   15.320   1.8060   13.530   2.8130   17.110   2.2660 -3.579000 3.612000 
1 1 1   37   11   44 o   19.490   2.1510   15.950   3.9520   23.030   1.6990 -7.081000 4.302000 
1 1 1   37   11   45 o   19.760   1.4560   18.720   2.2370   20.800   1.8640 -2.086000 2.912000 
1 1 1   37   11   46 o   17.900   1.7150   14.460   2.9410   21.330   1.7640 -6.868000 3.429000 
1 1 1   37   11   47 o   11.550   2.1450   14.450   2.8490   8.6410   3.2090 5.813000 4.291000 
1 1 1   37   11   48 o   12.560   2.1520   13.980   2.8650   11.140   3.2120 2.846000 4.304000 
1 1 1   37   12    0 o   8.1290   3.1810   8.1290   3.1810   8.1290   3.1810 0.000000 0.000000 
1 1 1   37   12    1 o   96.160   0.5676   95.680   0.7985   96.640   0.8068 -0.9593000 1.135000 
1 1 1   37   12    2 o   68.890   0.6564   69.970   0.9170   67.810   0.9394 2.165000 1.313000 
1 1 1   37   12    3 o   86.290   0.5459   86.720   0.7782   85.850   0.7657 0.8755000 1.092000 
1 1 1   37   12    4 o   65.510   0.5598   65.200   0.7964   65.810   0.7870 -0.6082000 1.120000 
1 1 1   37   12    5 o   23.290   1.1610   24.070   1.5750   22.520   1.7060 1.546000 2.322000 
1 1 1   37   12    6 o   60.910   0.5726   60.690   0.8125   61.120   0.8070 -0.4298000 1.145000 
1 1 1   37   12    7 o   32.020   0.8540   31.220   1.2170   32.830   1.1990 -1.616000 1.708000 
1 1 1   37   12    8 o   24.180   1.1020   23.350   1.6410   25.010   1.4710 -1.658000 2.204000 
1 1 1   37   12    9 o   70.350   0.5446   70.330   0.7682   70.370   0.7723 -0.4819000E-01 1.089000 
1 1 1   37   12   10 o   32.670   0.8322   33.240   1.1470   32.100   1.2060 1.136000 1.664000 
1 1 1   37   12   11 o   36.200   0.7612   36.420   1.0680   35.980   1.0850 0.4350000 1.522000 
1 1 1   37   12   12 o   34.510   0.9441   34.410   1.3780   34.610   1.2910 -0.2046000 1.888000 
1 1 1   37   12   13 o   50.490   0.6696   48.880   0.9155   52.090   0.9773 -3.217000 1.339000 
1 1 1   37   12   14 o   42.560   0.6879   42.950   0.9594   42.160   0.9860 0.7894000 1.376000 
1 1 1   37   12   15 o   38.190   0.8684   38.790   1.2210   37.580   1.2350 1.203000 1.737000 
1 1 1   37   12   16 o   71.530   0.5431   71.680   0.7781   71.370   0.7580 0.3166000 1.086000 
1 1 1   37   12   17 o   43.480   0.6637   43.260   0.9376   43.700   0.9396 -0.4449000 1.327000 
1 1 1   37   12   18 o   23.180   1.1500   23.580   1.6230   22.780   1.6300 0.8014000 2.300000 
1 1 1   37   12   19 o   77.870   0.5368   79.190   0.7554   76.560   0.7629 2.622000 1.074000 
1 1 1   37   12   20 o   32.490   0.8365   32.060   1.1540   32.910   1.2120 -0.8527000 1.673000 
1 1 1   37   12   21 o   54.040   0.5922   52.640   0.8356   55.440   0.8395 -2.797000 1.184000 
1 1 1   37   12   22 o   37.760   0.7632   37.140   1.1100   38.370   1.0480 -1.231000 1.526000 
1 1 1   37   12   23 o   52.400   0.6078   53.080   0.8388   51.720   0.8800 1.359000 1.216000 
1 1 1   37   12   24 o   18.200   1.4260   18.040   2.0600   18.360   1.9710 -0.3266000 2.851000 
1 1 1   37   12   25 o   34.670   0.7903   35.550   1.1380   33.780   1.0960 1.774000 1.581000 
1 1 1   37   12   26 f   22.600   1.2790   23.320   1.7110   21.870   1.9020 1.446000 2.559000 
1 1 1   37   12   27 o   45.480   0.6991   44.760   0.9580   46.200   1.0190 -1.436000 1.398000 
1 1 1   37   12   28 o   38.010   0.8036   37.720   1.1280   38.310   1.1450 -0.5946000 1.607000 
1 1 1   37   12   29 o   7.9150   2.2470   8.4370   3.2490   7.3930   3.1050 1.044000 4.494000 
1 1 1   37   12   30 o   12.050   2.2760   12.230   3.1000   11.880   3.3330 0.3545000 4.551000 
1 1 1   37   12   31 o   39.340   0.7662   40.210   1.0520   38.470   1.1150 1.737000 1.532000 
1 1 1   37   12   32 o   10.300   2.3870   12.260   3.4730   8.3430   3.2740 3.917000 4.773000 
1 1 1   37   12   33 o   23.810   1.3680   24.520   1.7930   23.100   2.0660 1.421000 2.736000 
1 1 1   37   12   34 o   19.540   1.4360   21.040   1.7630   18.030   2.2670 3.003000 2.871000 
1 1 1   37   12   35 o   33.480   0.9681   32.760   1.5240   34.190   1.1950 -1.429000 1.936000 
1 1 1   37   12   36 o   19.520   1.6210   20.290   2.4410   18.760   2.1340 1.531000 3.242000 
1 1 1   37   12   37 o   22.640   1.3960   22.440   2.1840   22.830   1.7410 -0.3809000 2.793000 
1 1 1   37   12   38 o   19.660   1.5940   18.800   2.5210   20.520   1.9530 -1.714000 3.189000 
1 1 1   37   12   39 o   15.310   1.8630   9.9990   3.2650   20.620   1.7940 -10.62000 3.725000 
1 1 1   37   12   40 o   26.870   1.1580   27.260   1.8400   26.480   1.4050 0.7774000 2.315000 
1 1 1   37   12   41 o   8.7440   2.1530   11.280   3.2860   6.2050   2.7830 5.077000 4.306000 
1 1 1   37   12   42 f   16.440   1.6900   17.090   2.3050   15.790   2.4730 1.295000 3.380000 
1 1 1   37   12   43 o   7.1670   2.1390   5.2560   2.5070   9.0780   3.4650 -3.823000 4.277000 
1 1 1   37   12   44 o   8.3500   2.3760   9.4780   3.6230   7.2230   3.0740 2.254000 4.752000 
1 1 1   37   12   45 o   8.0900   2.2970   7.6400   3.3460   8.5400   3.1480 -0.8995000 4.594000 
1 1 1   37   12   46 o   12.200   2.1850   13.280   3.0060   11.120   3.1720 2.163000 4.370000 
1 1 1   37   12   47 o   15.540   1.8430   17.100   2.3750   13.980   2.8200 3.117000 3.687000 
1 1 1   37   12   48 o   7.2100   2.0350   4.9850   2.4360   9.4350   3.2610 -4.450000 4.071000 
1 1 1   37   13    0 o   6.5170   2.9070   6.5170   2.9070   6.5170   2.9070 0.000000 0.000000 
1 1 1   37   13    1 o   30.830   0.8755   30.660   1.2620   30.990   1.2140 -0.3328000 1.751000 
1 1 1   37   13    2 f   44.880   0.6668   43.850   0.9540   45.920   0.9318 -2.061000 1.334000 
1 1 1   37   13    3 o   71.020   0.5497   72.030   0.7716   70.020   0.7832 2.013000 1.099000 
1 1 1   37   13    4 o   49.030   0.6329   48.440   0.8814   49.620   0.9084 -1.183000 1.266000 
1 1 1   37   13    5 o   30.730   0.9245   30.880   1.3210   30.590   1.2930 0.2832000 1.849000 
1 1 1   37   13    6 o   75.310   0.5465   75.090   0.7739   75.530   0.7718 -0.4430000 1.093000 
1 1 1   37   13    7 o   35.910   0.9328   37.960   1.2450   33.860   1.3900 4.100000 1.866000 
1 1 1   37   13    8 o   25.900   1.0480   24.930   1.5650   26.870   1.3960 -1.946000 2.097000 
1 1 1   37   13    9 o   18.310   1.4520   17.460   2.1510   19.170   1.9510 -1.710000 2.904000 
1 1 1   37   13   10 f   37.630   0.7586   38.600   1.0140   36.670   1.1290 1.934000 1.517000 
1 1 1   37   13   11 o   28.890   1.1670   29.290   1.2920   28.490   1.9430 0.8087000 2.334000 
1 1 1   37   13   12 o   32.070   0.8813   32.150   1.2310   32.000   1.2610 0.1467000 1.763000 
1 1 1   37   13   13 f   8.8990   2.2680   7.7780   3.1650   10.020   3.2500 -2.241000 4.536000 
1 1 1   37   13   14 o   13.230   1.9930   14.010   2.7140   12.460   2.9190 1.546000 3.986000 
1 1 1   37   13   15 o   6.0330   1.9320   6.4270   2.8350   5.6390   2.6240 0.7881000 3.863000 
1 1 1   37   13   16 o   31.660   0.8574   31.570   1.2250   31.760   1.2000 -0.1929000 1.715000 
1 1 1   37   13   17 o   21.550   1.2300   24.770   1.5160   18.330   1.9370 6.434000 2.459000 
1 1 1   37   13   18 o   74.680   0.5268   75.240   0.7445   74.130   0.7455 1.110000 1.054000 
1 1 1   37   13   19 o   70.760   0.5509   71.620   0.7788   69.890   0.7795 1.725000 1.102000 
1 1 1   37   13   20 o   28.970   0.9108   29.420   1.2810   28.530   1.2950 0.8846000 1.822000 
1 1 1   37   13   21 o   42.760   0.6577   42.550   0.9605   42.970   0.8988 -0.4188000 1.315000 
1 1 1   37   13   22 o   13.800   2.0690   10.870   3.2670   16.720   2.5390 -5.851000 4.138000 
1 1 1   37   13   23 f   29.260   0.9711   29.480   1.3360   29.050   1.4090 0.4310000 1.942000 
1 1 1   37   13   24 o   28.320   1.0130   28.760   1.3670   27.880   1.4970 0.8729000 2.027000 
1 1 1   37   13   25 o   46.400   0.6801   45.440   0.9320   47.360   0.9906 -1.919000 1.360000 
1 1 1   37   13   26 o   41.610   0.7479   39.860   1.0600   43.370   1.0560 -3.508000 1.496000 
1 1 1   37   13   27 o   51.430   0.6396   50.900   0.8899   51.950   0.9190 -1.050000 1.279000 
1 1 1   37   13   28 o   10.330   2.1740   13.230   3.0030   7.4300   3.1440 5.801000 4.348000 
1 1 1   37   13   29 o   21.450   1.3570   23.550   1.6630   19.350   2.1440 4.194000 2.713000 
1 1 1   37   13   30 o   23.560   1.2030   23.070   1.6890   24.050   1.7150 -0.9832000 2.407000 
1 1 1   37   13   31 o   59.610   0.6726   60.450   1.0270   58.780   0.8692 1.671000 1.345000 
1 1 1   37   13   32 o   17.270   3.2530  ?   ?    17.270   3.2530      ?      ? 
1 1 1   37   13   33 o   15.030   2.1160   17.510   2.8520   12.540   3.1270 4.966000 4.232000 
1 1 1   37   13   34 o   11.810   2.3770   10.630   3.6900   13.000   2.9960 -2.368000 4.753000 
1 1 1   37   13   35 o   20.350   1.3540   21.960   1.8590   18.740   1.9690 3.217000 2.708000 
1 1 1   37   13   36 o   27.540   1.0400   27.890   1.4820   27.190   1.4610 0.7031000 2.081000 
1 1 1   37   13   37 o   24.880   1.1470   25.320   1.6710   24.440   1.5710 0.8875000 2.293000 
1 1 1   37   13   38 o   7.3760   2.2560   8.0400   3.4290   6.7130   2.9320 1.327000 4.512000 
1 1 1   37   13   39 o   8.1460   2.1190   5.7970   2.7160   10.500   3.2530 -4.699000 4.238000 
1 1 1   37   13   40 o   28.070   1.0170   26.230   1.5490   29.910   1.3180 -3.678000 2.033000 
1 1 1   37   13   41 o   19.170   1.4420   20.170   2.0330   18.170   2.0450 1.998000 2.884000 
1 1 1   37   13   42 o   15.200   1.8100   15.330   2.5440   15.070   2.5760 0.2567000 3.620000 
1 1 1   37   13   43 o   14.810   2.2220   13.690   3.5170   15.920   2.7160 -2.230000 4.444000 
1 1 1   37   13   44 o   11.190   2.6670   11.540   4.2450   10.850   3.2300 0.6830000 5.334000 
1 1 1   37   13   45 o   5.9230   1.9380   6.5760   2.9500   5.2710   2.5160 1.305000 3.877000 
1 1 1   37   13   46 o   9.6570   2.2590   8.5910   3.2790   10.720   3.1080 -2.133000 4.518000 
1 1 1   37   13   47 o   10.230   2.3130   12.080   3.3460   8.3820   3.1950 3.694000 4.627000 
1 1 1   37   13   48 o   11.920   2.2050   14.040   2.9710   9.8090   3.2590 4.227000 4.410000 
1 1 1   37   14    0 o   42.780   1.0060   42.780   1.0060   42.780   1.0060 0.000000 0.000000 
1 1 1   37   14    1 o   52.290   0.6069   50.960   0.8862   53.630   0.8293 -2.671000 1.214000 
1 1 1   37   14    2 f   11.720   2.3360   11.500   3.1430   11.940   3.4560 -0.4346000 4.671000 
1 1 1   37   14    3 o   29.630   0.9630   29.900   1.3310   29.370   1.3920 0.5226000 1.926000 
1 1 1   37   14    4 o   71.080   0.5529   70.690   0.7823   71.470   0.7816 -0.7778000 1.106000 
1 1 1   37   14    5 o   52.160   0.6198   52.670   0.8927   51.650   0.8601 1.018000 1.240000 
1 1 1   37   14    6 f   74.880   0.5406   74.860   0.7723   74.910   0.7568 -0.5234000E-01 1.081000 
1 1 1   37   14    7 o   28.190   1.0120   26.310   1.5420   30.080   1.3120 -3.769000 2.024000 
1 1 1   37   14    8 o   32.460   0.9715   32.680   1.4180   32.240   1.3290 0.4425000 1.943000 
1 1 1   37   14    9 o   28.810   1.0870   30.010   1.5030   27.620   1.5720 2.393000 2.175000 
1 1 1   37   14   10 o   44.760   0.6706   44.740   0.9608   44.780   0.9357 -0.3351000E-01 1.341000 
1 1 1   37   14   11 o   35.640   0.7805   35.620   1.1040   35.670   1.1040 -0.4383000E-01 1.561000 
1 1 1   37   14   12 o   66.970   0.5500   67.150   0.7842   66.780   0.7714 0.3775000 1.100000 
1 1 1   37   14   13 o   30.960   0.9459   31.890   1.2320   30.030   1.4360 1.859000 1.892000 
1 1 1   37   14   14 o   34.500   0.8191   35.560   1.0920   33.440   1.2210 2.118000 1.638000 
1 1 1   37   14   15 o   40.130   0.6917   39.030   1.0580   41.240   0.8909 -2.213000 1.383000 
1 1 1   37   14   16 o   41.620   0.6687   41.890   0.9910   41.350   0.8982 0.5372000 1.337000 
1 1 1   37   14   17 o   63.540   0.5632   63.580   0.7745   63.500   0.8178 0.8342000E-01 1.126000 
1 1 1   37   14   18 o   27.430   0.9735   26.860   1.3580   28.000   1.3950 -1.147000 1.947000 
1 1 1   37   14   19 f   46.530   0.6722   46.530   0.9094   46.520   0.9901 0.1475000E-01 1.344000 
1 1 1   37   14   20 o   41.530   0.7126   41.040   0.9589   42.030   1.0540 -0.9887000 1.425000 
1 1 1   37   14   21 o   66.340   0.5688   65.880   0.7866   66.800   0.8217 -0.9271000 1.138000 
1 1 1   37   14   22 o   25.970   1.0780   25.100   1.5450   26.840   1.5040 -1.744000 2.156000 
1 1 1   37   14   23 o   8.5320   2.2690   6.8540   2.9560   10.210   3.4430 -3.356000 4.537000 
1 1 1   37   14   24 o   33.240   0.8916   33.730   1.1770   32.750   1.3390 0.9886000 1.783000 
1 1 1   37   14   25 o   40.080   0.7392   40.100   1.0090   40.070   1.0810 0.2641000E-01 1.478000 
1 1 1   37   14   26 o   44.430   0.8016   45.340   1.1950   43.520   1.0680 1.821000 1.603000 
1 1 1   37   14   27 o   33.240   1.0380   32.800   1.6410   33.690   1.2730 -0.8886000 2.077000 
1 1 1   37   14   28 o   29.140   1.1220   31.200   1.6220   27.070   1.5520 4.127000 2.245000 
1 1 1   37   14   29 o   47.290   0.7859   45.700   1.2500   48.890   0.9534 -3.190000 1.572000 
1 1 1   37   14   30 o   18.170   1.6870   17.010   2.5970   19.320   2.1520 -2.309000 3.373000 
1 1 1   37   14   31 o   47.840   0.8807   48.300   1.1800   47.380   1.3080 0.9247000 1.761000 
1 1 1   37   14   32 o   17.830   1.8700   17.930   2.4750   17.740   2.8050 0.1892000 3.741000 
1 1 1   37   14   33 o   16.660   1.8230   17.780   2.4230   15.540   2.7240 2.241000 3.646000 
1 1 1   37   14   34 o   18.330   1.6440   17.200   2.5450   19.460   2.0810 -2.262000 3.287000 
1 1 1   37   14   35 o   9.6650   2.3040   8.5270   3.3430   10.800   3.1710 -2.276000 4.607000 
1 1 1   37   14   36 o   29.470   1.1320   30.450   1.6210   28.490   1.5800 1.962000 2.263000 
1 1 1   37   14   37 o   27.410   1.0430   27.630   1.5190   27.190   1.4300 0.4442000 2.086000 
1 1 1   37   14   38 o   5.2640   1.7840   5.3910   2.5680   5.1370   2.4760 0.2542000 3.567000 
1 1 1   37   14   39 o   18.850   1.6450   19.670   2.4930   18.030   2.1470 1.638000 3.290000 
1 1 1   37   14   40 o   12.540   2.1120   11.350   3.2310   13.740   2.7200 -2.389000 4.223000 
1 1 1   37   14   41 o   14.760   1.8930   15.400   2.5360   14.110   2.8120 1.287000 3.786000 
1 1 1   37   14   42 o   17.280   1.6020   16.530   2.3960   18.020   2.1260 -1.491000 3.203000 
1 1 1   37   14   43 o   23.370   1.9820   9.5160   3.5080   37.230   1.8440 -27.71000 3.963000 
1 1 1   37   14   44 o   12.630   2.3940   16.380   3.2520   8.8870   3.5130 7.489000 4.787000 
1 1 1   37   14   45 o   8.1530   2.2340   9.1460   3.3450   7.1610   2.9610 1.985000 4.467000 
1 1 1   37   14   46 o   22.880   1.2710   20.970   2.0170   24.790   1.5460 -3.820000 2.542000 
1 1 1   37   14   47 o   6.4470   2.0010   5.0780   2.4700   7.8170   3.1490 -2.739000 4.002000 
1 1 1   37   15    0 o   53.430   0.8683   53.430   0.8683   53.430   0.8683 0.000000 0.000000 
1 1 1   37   15    1 o   26.800   1.0830   23.660   1.7080   29.930   1.3340 -6.264000 2.167000 
1 1 1   37   15    2 o   14.130   1.9830   15.520   2.5330   12.740   3.0520 2.779000 3.966000 
1 1 1   37   15    3 o   35.390   0.9690   34.180   1.4080   36.600   1.3310 -2.421000 1.938000 
1 1 1   37   15    4 o   63.290   0.6095   62.160   0.8161   64.430   0.9055 -2.276000 1.219000 
1 1 1   37   15    5 o   55.630   0.6075   55.500   0.8776   55.760   0.8401 -0.2551000 1.215000 
1 1 1   37   15    6 o   66.470   0.5552   67.490   0.7868   65.450   0.7836 2.039000 1.110000 
1 1 1   37   15    7 o  102.600   0.5813  102.200   0.8245  102.900   0.8197 -0.6905000 1.163000 
1 1 1   37   15    8 o   57.240   0.5799   57.220   0.8185   57.270   0.8217 -0.4691000E-01 1.160000 
1 1 1   37   15    9 o   21.500   1.1890   22.400   1.7090   20.600   1.6540 1.795000 2.378000 
1 1 1   37   15   10 o   67.700   0.5853   67.450   0.9343   67.950   0.7054 -0.5016000 1.171000 
1 1 1   37   15   11 o   57.990   0.6265   57.190   0.8382   58.790   0.9313 -1.598000 1.253000 
1 1 1   37   15   12 o   44.590   0.7584   44.110   0.9375   45.060   1.1920 -0.9584000 1.517000 
1 1 1   37   15   13 o   39.730   0.7469   39.500   1.0160   39.970   1.0950 -0.4705000 1.494000 
1 1 1   37   15   14 o   47.170   0.6665   47.530   0.9067   46.810   0.9770 0.7158000 1.333000 
1 1 1   37   15   15 o   23.650   1.1830   21.500   1.8190   25.790   1.5140 -4.296000 2.366000 
1 1 1   37   15   16 o   69.010   0.5493   70.090   0.7651   67.940   0.7884 2.153000 1.099000 
1 1 1   37   15   17 o   26.710   1.0390   27.280   1.4050   26.150   1.5310 1.125000 2.078000 
1 1 1   37   15   18 o   34.970   0.7790   34.000   1.0980   35.930   1.1060 -1.927000 1.558000 
1 1 1   37   15   19 o   21.530   1.4420   22.430   2.0360   20.640   2.0430 1.785000 2.884000 
1 1 1   37   15   20 o   12.100   2.2850   15.030   3.0850   9.1640   3.3730 5.864000 4.571000 
1 1 1   37   15   21 o   45.510   0.7492   45.870   1.0900   45.150   1.0290 0.7212000 1.498000 
1 1 1   37   15   22 o   16.330   1.9880   17.490   2.8120   15.160   2.8100 2.330000 3.975000 
1 1 1   37   15   23 o   56.080   0.6910   56.550   1.0640   55.610   0.8824 0.9394000 1.382000 
1 1 1   37   15   24 o   40.020   0.8504   39.760   1.1630   40.280   1.2410 -0.5212000 1.701000 
1 1 1   37   15   25 f   72.460   0.5785   72.250   0.8164   72.680   0.8198 -0.4271000 1.157000 
1 1 1   37   15   26 o   7.5250   2.2790   7.3310   3.1970   7.7180   3.2500 -0.3867000 4.559000 
1 1 1   37   15   27 o   59.040   0.6226   58.100   0.9101   59.980   0.8497 -1.880000 1.245000 
1 1 1   37   15   28 o   18.790   1.6920   17.710   2.6390   19.870   2.1190 -2.159000 3.385000 
1 1 1   37   15   29 o   38.890   0.8072   37.210   1.2080   40.580   1.0710 -3.364000 1.614000 
1 1 1   37   15   30 f   6.5580   2.0910   5.1290   2.5110   7.9870   3.3440 -2.858000 4.182000 
1 1 1   37   15   31 o   39.150   0.8745   39.210   1.1890   39.100   1.2830 0.1104000 1.749000 
1 1 1   37   15   32 o   16.840   1.8990   21.970   1.9650   11.720   3.2490 10.25000 3.797000 
1 1 1   37   15   33 o   19.280   1.5290   21.440   2.0120   17.120   2.3040 4.325000 3.059000 
1 1 1   37   15   34 o   20.990   1.4670   18.610   2.4080   23.370   1.6750 -4.764000 2.933000 
1 1 1   37   15   35 o   16.930   1.8590   15.470   2.7430   18.390   2.5100 -2.913000 3.718000 
1 1 1   37   15   36 o   24.400   1.3560   18.920   2.1780   29.880   1.6160 -10.96000 2.712000 
1 1 1   37   15   37 o   18.090   1.6230   19.010   2.2380   17.160   2.3530 1.851000 3.247000 
1 1 1   37   15   38 f   13.300   1.9510   8.1030   3.2460   18.490   2.1670 -10.39000 3.903000 
1 1 1   37   15   39 f   24.310   1.2120   24.950   1.7000   23.660   1.7260 1.297000 2.423000 
1 1 1   37   15   40 o   7.5280   2.1810   6.8720   2.9960   8.1850   3.1700 -1.313000 4.361000 
1 1 1   37   15   41 o   7.7090   2.2020   8.0350   3.2010   7.3830   3.0240 0.6517000 4.404000 
1 1 1   37   15   42 o   7.8980   2.2970   8.2110   3.3770   7.5850   3.1150 0.6260000 4.594000 
1 1 1   37   15   43 o   9.8600   2.2230   5.6570   2.6990   14.060   3.5330 -8.405000 4.446000 
1 1 1   37   15   44 o   9.1540   2.3150   9.7040   3.3930   8.6030   3.1510 1.101000 4.630000 
1 1 1   37   15   45 o   5.5810   1.8590   6.1610   2.8280   5.0000   2.4140 1.161000 3.718000 
1 1 1   37   15   46 o   8.2970   2.2580   9.8290   3.4490   6.7660   2.9140 3.063000 4.516000 
1 1 1   37   15   47 o   7.9480   2.2400   8.9300   3.3360   6.9660   2.9900 1.965000 4.479000 
1 1 1   37   16    0 o   27.560   1.8140   27.560   1.8140   27.560   1.8140 0.000000 0.000000 
1 1 1   37   16    1 o   43.150   0.9908   48.820   1.1760   37.470   1.5950 11.35000 1.982000 
1 1 1   37   16    2 o   20.110   2.0490   18.580   3.1410   21.630   2.6310 -3.043000 4.097000 
1 1 1   37   16    3 o   22.210   1.7790   22.940   2.2060   21.480   2.7910 1.468000 3.557000 
1 1 1   37   16    4 o   44.160   1.0110   50.000   1.3160   38.320   1.5350 11.68000 2.022000 
1 1 1   37   16    5 o   43.720   0.8605   41.610   1.2840   45.840   1.1460 -4.221000 1.721000 
1 1 1   37   16    6 o   32.840   1.0560   31.050   1.5510   34.640   1.4320 -3.591000 2.111000 
1 1 1   37   16    7 o   99.720   0.6301  100.300   0.9544   99.130   0.8229 1.167000 1.260000 
1 1 1   37   16    8 o   91.090   0.6117   91.320   0.9222   90.870   0.8039 0.4416000 1.223000 
1 1 1   37   16    9 o   46.460   0.9759   32.970   1.4670   59.940   1.2880 -26.97000 1.952000 
1 1 1   37   16   10 o   12.020   2.3520   10.070   3.6600   13.970   2.9550 -3.899000 4.704000 
1 1 1   37   16   11 o   36.770   0.8633   35.940   1.3260   37.610   1.1060 -1.680000 1.727000 
1 1 1   37   16   12 o   41.240   0.7549   41.820   1.0200   40.660   1.1140 1.163000 1.510000 
1 1 1   37   16   13 f   31.880   0.9288   33.040   1.2380   30.720   1.3850 2.318000 1.858000 
1 1 1   37   16   14 o   21.200   1.3640   21.900   1.9020   20.500   1.9570 1.398000 2.729000 
1 1 1   37   16   15 o   7.5460   2.2150   7.0530   3.0760   8.0390   3.1880 -0.9862000 4.430000 
1 1 1   37   16   16 o   52.430   0.6453   52.910   0.9134   51.950   0.9119 0.9543000 1.291000 
1 1 1   37   16   17 o   63.390   0.5930   63.970   0.8489   62.810   0.8283 1.158000 1.186000 
1 1 1   37   16   18 o   67.470   0.5679   66.650   0.8198   68.290   0.7862 -1.638000 1.136000 
1 1 1   37   16   19 f   19.340   1.5270   20.270   2.0810   18.410   2.2360 1.866000 3.055000 
1 1 1   37   16   20 o   18.340   1.6800   15.110   2.7720   21.570   1.8980 -6.452000 3.360000 
1 1 1   37   16   21 o   34.780   0.8798   34.720   1.2100   34.840   1.2780 -0.1235000 1.760000 
1 1 1   37   16   22 o   33.350   0.9237   32.770   1.3210   33.920   1.2910 -1.147000 1.847000 
1 1 1   37   16   23 o   47.810   0.7276   47.670   1.0570   47.950   0.9998 -0.2756000 1.455000 
1 1 1   37   16   24 o   37.270   0.8474   37.480   1.2460   37.070   1.1490 0.4097000 1.695000 
1 1 1   37   16   25 o   78.570   0.5705   77.800   0.7981   79.340   0.8155 -1.540000 1.141000 
1 1 1   37   16   26 o   28.150   1.1410   26.910   1.7170   29.380   1.5020 -2.471000 2.281000 
1 1 1   37   16   27 o   42.480   0.7694   43.770   1.0910   41.190   1.0850 2.572000 1.539000 
1 1 1   37   16   28 o   6.5880   2.1040   6.3620   2.9420   6.8140   3.0090 -0.4519000 4.209000 
1 1 1   37   16   29 o   31.540   0.9918   33.040   1.3780   30.030   1.4260 3.011000 1.984000 
1 1 1   37   16   30 o   21.890   2.0910   25.760   2.7110   18.010   3.1860 7.750000 4.183000 
1 1 1   37   16   31 o   57.700   0.6408   57.850   0.9483   57.560   0.8621 0.2839000 1.282000 
1 1 1   37   16   32 o   20.270   1.4830   21.500   2.0760   19.040   2.1190 2.455000 2.967000 
1 1 1   37   16   33 o   17.950   1.7540   16.470   2.8070   19.430   2.1050 -2.961000 3.509000 
1 1 1   37   16   34 o   44.620   0.7362   44.190   1.0780   45.050   1.0030 -0.8609000 1.472000 
1 1 1   37   16   35 o   28.170   1.5780   18.240   2.7230   38.100   1.5950 -19.86000 3.156000 
1 1 1   37   16   36 o   18.240   1.6910   19.010   2.5170   17.470   2.2580 1.536000 3.381000 
1 1 1   37   16   37 o   22.930   1.2240   23.300   1.7340   22.560   1.7280 0.7386000 2.448000 
1 1 1   37   16   38 o   19.090   1.4620   21.760   1.7640   16.410   2.3330 5.351000 2.925000 
1 1 1   37   16   39 o   10.770   2.2320   9.2100   3.2610   12.330   3.0490 -3.120000 4.464000 
1 1 1   37   16   40 o   11.130   2.2420   11.090   3.2230   11.170   3.1190 -0.8437000E-01 4.485000 
1 1 1   37   16   41 o   24.530   1.1210   22.530   1.7260   26.540   1.4310 -4.007000 2.242000 
1 1 1   37   16   42 o   25.630   1.5560   28.080   1.7780   23.170   2.5550 4.912000 3.113000 
1 1 1   37   16   43 o   16.950   2.2040   15.590   3.8440   18.320   2.1570 -2.728000 4.408000 
1 1 1   37   16   44 o   18.750   1.5330   17.660   2.3890   19.840   1.9230 -2.182000 3.066000 
1 1 1   37   16   45 f   8.4240   2.0610   11.820   3.3360   5.0320   2.4220 6.784000 4.122000 
1 1 1   37   16   46 o   10.310   2.3280   9.9230   3.4280   10.690   3.1500 -0.7650000 4.656000 
1 1 1   37   16   47 o   17.880   1.5950   18.070   2.2960   17.690   2.2150 0.3826000 3.190000 
1 1 1   37   17    1 o   53.850   0.6631   54.390   0.9584   53.310   0.9165 1.078000 1.326000 
1 1 1   37   17    2 o   5.6860   1.9450   6.6710   3.0930   4.7020   2.3590 1.969000 3.890000 
1 1 1   37   17    3 o   87.990   0.5817   88.500   0.8210   87.490   0.8243 1.008000 1.163000 
1 1 1   37   17    4 o   51.740   0.6922   51.520   0.9218   51.960   1.0330 -0.4402000 1.384000 
1 1 1   37   17    5 o   43.760   0.7792   44.830   1.0820   42.690   1.1210 2.149000 1.558000 
1 1 1   37   17    6 o   50.660   0.7697   49.790   1.1420   51.540   1.0330 -1.747000 1.539000 
1 1 1   37   17    7 o   54.550   0.8196   54.360   1.2860   54.730   1.0170 -0.3717000 1.639000 
1 1 1   37   17    8 o   39.460   0.8072   39.810   1.1810   39.110   1.1000 0.6979000 1.614000 
1 1 1   37   17    9 o   40.910   0.7641   39.910   1.0890   41.920   1.0720 -2.011000 1.528000 
1 1 1   37   17   10 o   31.540   0.9564   32.010   1.3290   31.070   1.3760 0.9407000 1.913000 
1 1 1   37   17   11 o   82.750   0.5670   82.480   0.8074   83.010   0.7963 -0.5340000 1.134000 
1 1 1   37   17   12 o   49.150   0.6832   49.790   0.9588   48.510   0.9736 1.284000 1.366000 
1 1 1   37   17   13 o   8.8150   2.3130   10.340   3.4110   7.2890   3.1260 3.052000 4.627000 
1 1 1   37   17   14 o   22.180   1.3450   22.720   1.8680   21.640   1.9370 1.078000 2.691000 
1 1 1   37   17   15 o   48.870   0.6717   48.600   0.9729   49.150   0.9263 -0.5472000 1.343000 
1 1 1   37   17   16 o   77.690   0.5726   78.360   0.8134   77.010   0.8061 1.351000 1.145000 
1 1 1   37   17   17 o   68.690   0.5837   68.500   0.8325   68.870   0.8183 -0.3743000 1.167000 
1 1 1   37   17   18 o   83.230   0.5998   83.000   0.8112   83.460   0.8837 -0.4541000 1.200000 
1 1 1   37   17   19 o   27.930   1.0680   27.330   1.5390   28.520   1.4820 -1.193000 2.136000 
1 1 1   37   17   20 o   6.2410   2.0180   5.8900   2.7470   6.5910   2.9570 -0.7010000 4.036000 
1 1 1   37   17   21 o   28.080   1.0770   28.660   1.4830   27.510   1.5620 1.144000 2.154000 
1 1 1   37   17   22 o   14.910   2.0900   13.520   3.3360   16.310   2.5180 -2.789000 4.179000 
1 1 1   37   17   23 o   36.530   0.8987   36.390   1.3140   36.680   1.2270 -0.2958000 1.797000 
1 1 1   37   17   24 o   51.840   0.6829   50.630   0.9835   53.050   0.9479 -2.422000 1.366000 
1 1 1   37   17   25 o   73.000   0.5779   72.300   0.8388   73.710   0.7952 -1.411000 1.156000 
1 1 1   37   17   26 o   30.480   1.0460   29.910   1.5480   31.040   1.4060 -1.133000 2.092000 
1 1 1   37   17   27 o   31.860   0.9976   32.880   1.4020   30.830   1.4190 2.046000 1.995000 
1 1 1   37   17   28 o   37.080   0.8811   37.620   1.2910   36.540   1.1990 1.084000 1.762000 
1 1 1   37   17   29 o   20.440   1.5700   17.430   2.5930   23.450   1.7710 -6.021000 3.140000 
1 1 1   37   17   30 o   54.660   0.6529   54.080   0.9654   55.250   0.8793 -1.176000 1.306000 
1 1 1   37   17   31 o   51.800   0.6643   52.220   0.9563   51.370   0.9224 0.8530000 1.329000 
1 1 1   37   17   32 o   8.0110   2.2500   6.6080   2.9760   9.4150   3.3760 -2.806000 4.501000 
1 1 1   37   17   33 o   27.650   1.0640   28.910   1.5070   26.390   1.5020 2.518000 2.128000 
1 1 1   37   17   34 o   25.370   1.2480   25.390   1.9220   25.340   1.5930 0.5246000E-01 2.496000 
1 1 1   37   17   35 o   7.5500   2.2450   9.1250   3.5400   5.9750   2.7620 3.150000 4.490000 
1 1 1   37   17   36 o   31.140   0.9228   31.380   1.3390   30.910   1.2700 0.4682000 1.846000 
1 1 1   37   17   37 o   12.460   2.0270   8.1970   3.2690   16.730   2.3970 -8.529000 4.053000 
1 1 1   37   17   38 o   9.4130   2.2280   7.4750   3.1090   11.350   3.1930 -3.876000 4.456000 
1 1 1   37   17   39 o   8.9020   2.2670   7.6610   3.1060   10.140   3.3010 -2.482000 4.533000 
1 1 1   37   17   40 f   25.940   1.0400   26.760   1.4170   25.120   1.5230 1.637000 2.080000 
1 1 1   37   17   41 f   23.270   1.1580   24.000   1.6590   22.540   1.6170 1.453000 2.317000 
1 1 1   37   17   42 o   7.6060   2.0960   4.4450   2.2210   10.770   3.5560 -6.322000 4.193000 
1 1 1   37   17   43 o   6.4670   2.0330   6.4140   2.8740   6.5200   2.8760 -0.1056000 4.066000 
1 1 1   37   17   44 o   8.7640   2.2510   7.5580   3.1690   9.9710   3.1990 -2.414000 4.503000 
1 1 1   37   17   45 o   7.3070   2.1630   6.4980   2.9440   8.1170   3.1710 -1.619000 4.327000 
1 1 1   37   17   46 o   23.250   1.3070   23.090   2.0200   23.400   1.6600 -0.3068000 2.614000 
1 1 1   37   18    0 o   58.460   0.9169   58.460   0.9169   58.460   0.9169 0.000000 0.000000 
1 1 1   37   18    1 o   90.340   0.6418   90.700   0.8339   89.980   0.9759 0.7144000 1.284000 
1 1 1   37   18    2 o   45.560   0.8894   42.290   1.3630   48.830   1.1430 -6.542000 1.779000 
1 1 1   37   18    3 o   65.330   0.8319   64.450   1.1670   66.220   1.1860 -1.769000 1.664000 
1 1 1   37   18    4 o   40.430   0.8522   39.940   1.3020   40.920   1.1000 -0.9830000 1.704000 
1 1 1   37   18    5 o   95.060   0.5863   95.510   0.8294   94.620   0.8287 0.8901000 1.173000 
1 1 1   37   18    6 o   30.630   1.0060   30.540   1.4220   30.720   1.4240 -0.1776000 2.013000 
1 1 1   37   18    7 o   13.720   2.1810   14.890   2.8440   12.540   3.3060 2.351000 4.361000 
1 1 1   37   18    8 o   35.900   0.8786   36.050   1.2260   35.750   1.2590 0.2984000 1.757000 
1 1 1   37   18    9 o   57.230   0.6285   56.980   0.8612   57.480   0.9155 -0.4980000 1.257000 
1 1 1   37   18   10 o   71.700   0.5783   71.360   0.8096   72.030   0.8261 -0.6716000 1.157000 
1 1 1   37   18   11 o   80.290   0.5694   80.430   0.8125   80.140   0.7979 0.2854000 1.139000 
1 1 1   37   18   12 o   21.380   1.4270   20.750   2.1180   22.010   1.9140 -1.252000 2.855000 
1 1 1   37   18   13 o   15.030   2.0720   16.840   2.5880   13.230   3.2360 3.607000 4.144000 
1 1 1   37   18   14 o   24.190   1.2100   24.260   1.7190   24.120   1.7030 0.1423000 2.420000 
1 1 1   37   18   15 o   92.680   0.5745   92.100   0.8147   93.260   0.8102 -1.161000 1.149000 
1 1 1   37   18   16 o   22.210   1.3610   21.660   2.0470   22.750   1.7930 -1.087000 2.721000 
1 1 1   37   18   17 o   54.770   0.6367   55.240   0.9187   54.300   0.8818 0.9364000 1.273000 
1 1 1   37   18   18 o   26.590   1.1240   26.170   1.6720   27.000   1.5020 -0.8327000 2.248000 
1 1 1   37   18   19 o   18.040   1.7430   21.460   1.9620   14.610   2.8820 6.852000 3.486000 
1 1 1   37   18   20 o   25.660   1.1770   23.910   1.7610   27.410   1.5600 -3.496000 2.353000 
1 1 1   37   18   21 o   45.210   0.7290   44.070   1.0490   46.360   1.0130 -2.295000 1.458000 
1 1 1   37   18   22 o   31.480   0.9706   31.580   1.4000   31.390   1.3440 0.1980000 1.941000 
1 1 1   37   18   23 o   27.870   1.1470   26.790   1.7380   28.950   1.4980 -2.158000 2.294000 
1 1 1   37   18   24 o   36.940   0.9570   36.990   1.4790   36.890   1.2150 0.1038000 1.914000 
1 1 1   37   18   25 o   37.740   0.8415   36.940   1.2500   38.540   1.1270 -1.597000 1.683000 
1 1 1   37   18   26 o   41.400   0.7981   39.850   1.1850   42.950   1.0700 -3.105000 1.596000 
1 1 1   37   18   27 o   18.250   1.7640   16.040   2.8570   20.460   2.0710 -4.426000 3.529000 
1 1 1   37   18   28 o   21.530   1.7220   22.460   2.3490   20.610   2.5170 1.848000 3.443000 
1 1 1   37   18   29 o   25.110   1.2260   24.650   1.8210   25.570   1.6410 -0.9145000 2.451000 
1 1 1   37   18   30 o   73.590   0.5818   73.600   0.8384   73.590   0.8070 0.1619000E-01 1.164000 
1 1 1   37   18   31 o   6.9460   2.1320   6.0500   2.8250   7.8420   3.1930 -1.792000 4.263000 
1 1 1   37   18   32 o   22.870   1.3380   24.340   1.7800   21.400   1.9990 2.942000 2.676000 
1 1 1   37   18   33 o   28.680   1.0590   29.850   1.4820   27.510   1.5150 2.348000 2.119000 
1 1 1   37   18   34 o   17.290   1.9140   15.430   3.1980   19.150   2.1050 -3.723000 3.829000 
1 1 1   37   18   35 o   11.630   2.3060   12.230   3.1940   11.040   3.3270 1.187000 4.612000 
1 1 1   37   18   36 o   31.570   1.0290   31.300   1.6270   31.830   1.2620 -0.5213000 2.059000 
1 1 1   37   18   37 o   22.270   1.4750   20.020   2.4570   24.520   1.6320 -4.505000 2.949000 
1 1 1   37   18   38 o   9.6030   2.2660   8.3670   3.1840   10.840   3.2260 -2.472000 4.532000 
1 1 1   37   18   39 f   10.040   2.2530   8.4300   3.1960   11.640   3.1770 -3.212000 4.506000 
1 1 1   37   18   40 o   14.120   1.9170   15.270   2.5900   12.970   2.8260 2.302000 3.833000 
1 1 1   37   18   41 o   14.640   2.0250   18.890   2.1220   10.400   3.4490 8.489000 4.050000 
1 1 1   37   18   42 o   8.6450   2.4370   9.8610   3.7810   7.4290   3.0750 2.433000 4.873000 
1 1 1   37   18   43 o   9.3640   2.2190   7.4320   3.1180   11.300   3.1570 -3.864000 4.437000 
1 1 1   37   18   44 o   8.1460   2.2500   7.3490   3.1380   8.9420   3.2250 -1.593000 4.500000 
1 1 1   37   18   45 f   12.090   2.3540   11.240   3.6310   12.940   2.9970 -1.705000 4.708000 
1 1 1   37   18   46 o   19.870   1.5920   18.780   2.5990   20.960   1.8390 -2.188000 3.184000 
1 1 1   37   19    0 o   13.540   3.1130   13.540   3.1130   13.540   3.1130 0.000000 0.000000 
1 1 1   37   19    1 o   39.650   0.8329   40.880   1.1280   38.430   1.2260 2.451000 1.666000 
1 1 1   37   19    2 o   17.510   1.8300   18.790   2.4480   16.220   2.7210 2.574000 3.660000 
1 1 1   37   19    3 o   43.070   0.7440   43.470   1.0710   42.660   1.0330 0.8046000 1.488000 
1 1 1   37   19    4 o   9.4790   2.2680   6.8900   3.0960   12.070   3.3160 -5.178000 4.537000 
1 1 1   37   19    5 o   67.870   0.5864   67.190   0.8386   68.550   0.8198 -1.364000 1.173000 
1 1 1   37   19    6 o   71.410   0.5980   71.340   0.8547   71.490   0.8364 -0.1474000 1.196000 
1 1 1   37   19    7 o   38.210   0.8318   36.640   1.2360   39.770   1.1140 -3.132000 1.664000 
1 1 1   37   19    8 o   29.980   1.0610   31.360   1.4760   28.600   1.5250 2.764000 2.122000 
1 1 1   37   19    9 o   56.150   0.6488   56.220   0.9392   56.070   0.8952 0.1483000 1.298000 
1 1 1   37   19   10 o   13.900   2.2100   11.920   3.3920   15.870   2.8350 -3.947000 4.421000 
1 1 1   37   19   11 o   54.650   0.6445   55.230   0.9145   54.060   0.9086 1.174000 1.289000 
1 1 1   37   19   12 o   9.6090   2.3780   10.720   3.4780   8.4950   3.2430 2.227000 4.755000 
1 1 1   37   19   13 f   55.510   0.6362   55.110   0.9292   55.920   0.8693 -0.8100000 1.272000 
1 1 1   37   19   14 o   60.360   0.6268   60.700   0.8975   60.010   0.8753 0.6933000 1.254000 
1 1 1   37   19   15 o   82.430   0.5743   80.770   0.8118   84.090   0.8125 -3.319000 1.149000 
1 1 1   37   19   16 o   21.640   1.3710   19.410   2.1200   23.870   1.7390 -4.466000 2.742000 
1 1 1   37   19   17 o   38.910   0.7833   39.460   1.1250   38.350   1.0900 1.114000 1.567000 
1 1 1   37   19   18 o   26.260   1.1380   25.110   1.6830   27.400   1.5340 -2.284000 2.277000 
1 1 1   37   19   19 o   32.920   0.8957   33.910   1.2610   31.930   1.2730 1.983000 1.791000 
1 1 1   37   19   20 o   24.550   1.4600   23.470   2.3440   25.630   1.7400 -2.160000 2.919000 
1 1 1   37   19   21 o   59.840   0.6085   59.380   0.8730   60.290   0.8479 -0.9101000 1.217000 
1 1 1   37   19   22 o   7.0850   2.1740   5.9160   2.8120   8.2540   3.3170 -2.338000 4.348000 
1 1 1   37   19   23 o   32.400   1.0670   31.590   1.7030   33.220   1.2860 -1.625000 2.134000 
1 1 1   37   19   24 o   8.9720   2.4780   10.380   3.7940   7.5630   3.1880 2.817000 4.956000 
1 1 1   37   19   25 o   36.580   0.8709   37.050   1.2510   36.110   1.2120 0.9352000 1.742000 
1 1 1   37   19   26 o   11.760   2.2150   15.220   2.9690   8.3000   3.2870 6.921000 4.430000 
1 1 1   37   19   27 o   22.010   1.4150   24.400   1.8230   19.620   2.1660 4.776000 2.831000 
1 1 1   37   19   28 o   60.060   0.7282   59.100   1.0590   61.010   0.9996 -1.908000 1.456000 
1 1 1   37   19   29 o   13.520   2.2500   15.220   2.9190   11.820   3.4260 3.398000 4.500000 
1 1 1   37   19   30 o   38.940   0.8113   37.720   1.2090   40.170   1.0830 -2.457000 1.623000 
1 1 1   37   19   31 o   11.100   2.3280   10.520   3.3940   11.670   3.1860 -1.153000 4.655000 
1 1 1   37   19   32 o   28.370   1.0290   25.840   1.5770   30.910   1.3220 -5.065000 2.057000 
1 1 1   37   19   33 o   21.350   1.8080   19.740   3.0430   22.950   1.9550 -3.211000 3.616000 
1 1 1   37   19   34 o   11.500   2.2320   13.240   3.0730   9.7590   3.2390 3.485000 4.464000 
1 1 1   37   19   35 o   4.9240   1.6930   4.5750   2.2630   5.2740   2.5190 -0.6990000 3.386000 
1 1 1   37   19   36 o   16.270   1.8270   19.260   2.1400   13.280   2.9630 5.982000 3.655000 
1 1 1   37   19   37 o   8.7290   2.3120   9.1390   3.3420   8.3180   3.1960 0.8211000 4.624000 
1 1 1   37   19   38 o   10.510   2.2530   9.4280   3.2970   11.590   3.0720 -2.158000 4.506000 
1 1 1   37   19   39 o   9.4390   2.2750   9.8260   3.2900   9.0530   3.1420 0.7733000 4.549000 
1 1 1   37   19   40 o   8.6640   2.2750   7.6140   3.2950   9.7130   3.1360 -2.099000 4.549000 
1 1 1   37   19   41 o   11.620   2.3440   17.570   3.8710   5.6660   2.6440 11.91000 4.688000 
1 1 1   37   19   42 o   14.140   2.2060   9.6260   3.5830   18.650   2.5740 -9.023000 4.412000 
1 1 1   37   19   43 f   8.9020   2.3900   8.5140   3.4540   9.2900   3.3030 -0.7769000 4.779000 
1 1 1   37   19   44 o   17.320   1.7900   17.660   2.7350   16.980   2.3090 0.6742000 3.579000 
1 1 1   37   19   45 o   5.7580   1.9140   5.2140   2.5580   6.3020   2.8480 -1.088000 3.828000 
1 1 1   37   20    0 o   9.8940   3.5530   9.8940   3.5530   9.8940   3.5530 0.000000 0.000000 
1 1 1   37   20    1 o   37.620   0.8385   37.570   1.1980   37.670   1.1740 -0.9734000E-01 1.677000 
1 1 1   37   20    2 o   27.940   1.0690   28.950   1.4800   26.920   1.5440 2.026000 2.139000 
1 1 1   37   20    3 o   66.600   0.6031   66.490   0.8620   66.700   0.8438 -0.2095000 1.206000 
1 1 1   37   20    4 o   10.960   2.3400   12.680   3.1730   9.2360   3.4400 3.448000 4.680000 
1 1 1   37   20    5 o   54.130   0.6632   53.950   0.9581   54.310   0.9172 -0.3545000 1.326000 
1 1 1   37   20    6 o   68.460   0.5878   67.700   0.8374   69.220   0.8250 -1.519000 1.176000 
1 1 1   37   20    7 o   30.310   1.0260   30.950   1.4940   29.670   1.4080 1.283000 2.053000 
1 1 1   37   20    8 o   49.190   0.6815   49.640   0.9737   48.730   0.9537 0.9091000 1.363000 
1 1 1   37   20    9 o   39.540   0.7968   39.960   1.0990   39.110   1.1540 0.8503000 1.594000 
1 1 1   37   20   10 o   23.290   1.3080   21.540   2.0480   25.040   1.6280 -3.500000 2.616000 
1 1 1   37   20   11 o   50.690   0.6803   50.150   0.9739   51.230   0.9502 -1.089000 1.361000 
1 1 1   37   20   12 o   30.200   1.0410   29.300   1.4650   31.100   1.4800 -1.803000 2.083000 
1 1 1   37   20   13 o   29.470   1.0900   29.030   1.5660   29.910   1.5170 -0.8789000 2.180000 
1 1 1   37   20   14 o   29.820   1.0210   29.730   1.4930   29.910   1.3910 -0.1813000 2.041000 
1 1 1   37   20   15 o   32.190   0.9379   32.140   1.3700   32.240   1.2810 -0.9338000E-01 1.876000 
1 1 1   37   20   16 o   53.140   0.6560   53.610   0.9515   52.670   0.9035 0.9342000 1.312000 
1 1 1   37   20   17 o   7.9510   2.2960   8.4720   3.3660   7.4300   3.1240 1.042000 4.593000 
1 1 1   37   20   18 o   25.620   1.1540   24.690   1.7700   26.540   1.4800 -1.849000 2.307000 
1 1 1   37   20   19 o   34.140   0.9230   36.050   1.2880   32.240   1.3220 3.814000 1.846000 
1 1 1   37   20   20 o   8.3960   2.3540   8.6980   3.4030   8.0940   3.2550 0.6040000 4.709000 
1 1 1   37   20   21 o   48.750   0.7120   48.630   0.9921   48.880   1.0220 -0.2508000 1.424000 
1 1 1   37   20   22 o   17.460   2.0600   14.410   3.5530   20.510   2.0870 -6.100000 4.120000 
1 1 1   37   20   23 o   30.010   1.1480   30.650   1.7320   29.370   1.5060 1.284000 2.295000 
1 1 1   37   20   24 o   24.440   1.2300   24.200   1.8430   24.670   1.6300 -0.4645000 2.460000 
1 1 1   37   20   25 o   30.980   1.0220   29.360   1.5770   32.610   1.3020 -3.247000 2.044000 
1 1 1   37   20   26 o   5.1050   1.7900   5.7770   2.8060   4.4340   2.2220 1.343000 3.579000 
1 1 1   37   20   27 o   30.990   1.2910   28.840   2.1430   33.150   1.4410 -4.319000 2.583000 
1 1 1   37   20   28 o   58.190   0.6290   57.320   0.9181   59.070   0.8600 -1.748000 1.258000 
1 1 1   37   20   29 o   22.550   1.3690   23.250   1.9640   21.860   1.9090 1.390000 2.739000 
1 1 1   37   20   30 o   17.640   1.7380   16.040   2.7600   19.250   2.1140 -3.211000 3.477000 
1 1 1   37   20   31 o   23.980   1.2640   24.500   1.7880   23.470   1.7860 1.028000 2.527000 
1 1 1   37   20   32 o   29.650   1.0580   28.550   1.4360   30.740   1.5540 -2.189000 2.116000 
1 1 1   37   20   33 o   7.7130   2.2100   9.2520   3.3980   6.1750   2.8280 3.078000 4.421000 
1 1 1   37   20   34 o   18.000   1.6160   17.010   2.4230   18.990   2.1380 -1.983000 3.231000 
1 1 1   37   20   35 o   9.5470   2.3340   9.4760   3.2690   9.6170   3.3330 -0.1418000 4.668000 
1 1 1   37   20   36 o   9.8920   2.3950   9.1780   3.3400   10.610   3.4330 -1.429000 4.790000 
1 1 1   37   20   37 o   8.7810   2.2800   8.2260   3.2420   9.3370   3.2070 -1.111000 4.560000 
1 1 1   37   20   38 o   23.630   1.1430   24.140   1.6640   23.120   1.5680 1.015000 2.286000 
1 1 1   37   20   39 o   19.540   1.4860   21.450   2.1680   17.630   2.0340 3.822000 2.973000 
1 1 1   37   20   40 o   13.950   2.1480   10.310   3.6020   17.600   2.3430 -7.287000 4.297000 
1 1 1   37   20   41 o   5.2050   1.7870   4.5360   2.2630   5.8740   2.7670 -1.338000 3.575000 
1 1 1   37   20   42 o   8.4480   2.3360   9.6630   3.5290   7.2330   3.0600 2.430000 4.672000 
1 1 1   37   20   43 o   14.320   2.1740   15.560   3.1360   13.070   3.0120 2.487000 4.348000 
1 1 1   37   20   44 o   25.030   1.1180   23.870   1.6310   26.180   1.5290 -2.310000 2.236000 
1 1 1   37   20   45 o   7.2210   2.1450   7.2660   3.0270   7.1760   3.0400 0.8915000E-01 4.290000 
1 1 1   37   21    0 o   43.130   1.0680   43.130   1.0680   43.130   1.0680 0.000000 0.000000 
1 1 1   37   21    1 o   40.090   0.8170   38.770   1.1630   41.420   1.1470 -2.658000 1.634000 
1 1 1   37   21    2 o   45.640   0.7431   45.210   1.0730   46.080   1.0280 -0.8697000 1.486000 
1 1 1   37   21    3 o   50.890   0.6662   51.180   0.9470   50.610   0.9373 0.5636000 1.332000 
1 1 1   37   21    4 o   26.830   1.1830   26.050   1.7870   27.610   1.5510 -1.554000 2.367000 
1 1 1   37   21    5 o   37.620   0.8588   37.510   1.2220   37.730   1.2070 -0.2156000 1.718000 
1 1 1   37   21    6 o   50.820   0.6923   50.140   1.0210   51.500   0.9356 -1.353000 1.385000 
1 1 1   37   21    7 o   49.410   0.7063   49.510   0.9871   49.310   1.0110 0.2008000 1.413000 
1 1 1   37   21    8 o   34.660   0.9422   35.800   1.3220   33.530   1.3430 2.269000 1.884000 
1 1 1   37   21    9 o   27.100   1.1540   27.540   1.6660   26.660   1.5980 0.8800000 2.309000 
1 1 1   37   21   10 o   6.9380   2.1820   6.9520   3.0770   6.9240   3.0940 0.2884000E-01 4.364000 
1 1 1   37   21   11 o   38.570   0.8381   38.050   1.2650   39.080   1.0990 -1.030000 1.676000 
1 1 1   37   21   12 o   33.160   0.9347   32.180   1.3710   34.150   1.2710 -1.972000 1.869000 
1 1 1   37   21   13 o   21.050   1.4360   20.640   2.0660   21.460   1.9940 -0.8198000 2.872000 
1 1 1   37   21   14 o   24.280   1.2600   23.400   1.8070   25.160   1.7550 -1.763000 2.519000 
1 1 1   37   21   15 o   8.9400   2.4080   8.3880   3.3470   9.4910   3.4620 -1.103000 4.815000 
1 1 1   37   21   16 o   58.300   0.6115   58.420   0.8735   58.180   0.8558 0.2388000 1.223000 
1 1 1   37   21   17 o   19.810   1.5930   23.210   2.0830   16.420   2.4110 6.786000 3.186000 
1 1 1   37   21   18 o   27.250   1.1340   25.780   1.6890   28.720   1.5120 -2.935000 2.267000 
1 1 1   37   21   19 o   31.030   0.9892   30.410   1.4630   31.660   1.3310 -1.251000 1.978000 
1 1 1   37   21   20 o   26.110   1.1780   27.090   1.5870   25.130   1.7410 1.960000 2.356000 
1 1 1   37   21   21 o   27.840   1.1980   27.410   1.8430   28.270   1.5320 -0.8621000 2.396000 
1 1 1   37   21   22 o   37.170   0.8746   36.690   1.2320   37.650   1.2420 -0.9592000 1.749000 
1 1 1   37   21   23 o   28.910   1.0510   28.480   1.5570   29.340   1.4120 -0.8641000 2.102000 
1 1 1   37   21   24 o   50.170   0.7093   49.820   1.0460   50.530   0.9581 -0.7116000 1.419000 
1 1 1   37   21   25 o   23.280   1.5900   25.910   2.1060   20.650   2.3830 5.252000 3.180000 
1 1 1   37   21   26 o   21.830   1.9140   21.590   3.1740   22.070   2.1400 -0.4747000 3.828000 
1 1 1   37   21   27 o   39.510   0.8154   38.310   1.1970   40.710   1.1080 -2.404000 1.631000 
1 1 1   37   21   28 o   44.400   0.7394   44.170   1.0570   44.630   1.0340 -0.4575000 1.479000 
1 1 1   37   21   29 o   9.0890   2.3430   8.2670   3.3460   9.9120   3.2820 -1.644000 4.687000 
1 1 1   37   21   30 o   32.430   0.9137   32.530   1.3440   32.320   1.2380 0.2126000 1.827000 
1 1 1   37   21   31 o   16.550   1.8550   15.030   2.9730   18.080   2.2190 -3.043000 3.710000 
1 1 1   37   21   32 o   23.540   1.2520   24.050   1.7650   23.030   1.7760 1.020000 2.504000 
1 1 1   37   21   33 o   7.9130   2.2330   9.2650   3.3860   6.5600   2.9110 2.706000 4.465000 
1 1 1   37   21   34 o   30.920   1.0330   30.560   1.6190   31.280   1.2840 -0.7143000 2.066000 
1 1 1   37   21   35 o   15.210   2.0020   14.400   3.1580   16.020   2.4610 -1.615000 4.004000 
1 1 1   37   21   36 o   24.430   1.1110   22.830   1.7290   26.020   1.3950 -3.182000 2.222000 
1 1 1   37   21   37 o   21.750   1.2600   20.120   1.9880   23.380   1.5500 -3.265000 2.521000 
1 1 1   37   21   38 o   23.720   1.3590   21.770   2.2670   25.670   1.4990 -3.902000 2.718000 
1 1 1   37   21   39 o   20.720   1.4560   23.100   2.0970   18.340   2.0200 4.766000 2.912000 
1 1 1   37   21   40 o   9.6620   1.9440   5.1540   2.5230   14.170   2.9590 -9.016000 3.889000 
1 1 1   37   21   41 o   6.1520   2.0100   6.4130   2.9610   5.8920   2.7190 0.5210000 4.020000 
1 1 1   37   21   42 o   18.490   1.5540   17.210   2.3530   19.780   2.0300 -2.569000 3.108000 
1 1 1   37   21   43 o   9.2910   2.2260   7.5670   3.0650   11.020   3.2290 -3.449000 4.452000 
1 1 1   37   21   44 o   8.4430   2.2910   8.7570   3.2410   8.1290   3.2390 0.6281000 4.583000 
1 1 1   37   22    0 o   67.190   0.8571   67.190   0.8571   67.190   0.8571 0.000000 0.000000 
1 1 1   37   22    1 o   21.610   1.4580   20.950   2.1720   22.270   1.9470 -1.316000 2.917000 
1 1 1   37   22    2 o   32.000   1.0170   31.330   1.4800   32.680   1.3940 -1.347000 2.033000 
1 1 1   37   22    3 o   27.700   1.1020   27.450   1.5330   27.950   1.5850 -0.4928000 2.205000 
1 1 1   37   22    4 o   22.630   1.3440   21.040   1.9850   24.210   1.8130 -3.165000 2.688000 
1 1 1   37   22    5 o   41.900   0.7902   41.480   1.1180   42.320   1.1170 -0.8377000 1.580000 
1 1 1   37   22    6 o   40.990   0.7836   40.020   1.1130   41.960   1.1030 -1.946000 1.567000 
1 1 1   37   22    7 o   51.130   0.6812   50.690   0.9595   51.570   0.9671 -0.8769000 1.362000 
1 1 1   37   22    8 o   30.770   1.0270   31.440   1.4270   30.110   1.4770 1.327000 2.054000 
1 1 1   37   22    9 o   40.720   0.8059   41.230   1.1270   40.210   1.1520 1.017000 1.612000 
1 1 1   37   22   10 o   7.1190   2.1910   7.7790   3.2610   6.4590   2.9260 1.319000 4.381000 
1 1 1   37   22   11 o   32.300   0.9991   33.320   1.3650   31.290   1.4590 2.029000 1.998000 
1 1 1   37   22   12 o   7.8510   2.3060   7.2370   3.1500   8.4640   3.3700 -1.227000 4.613000 
1 1 1   37   22   13 o   28.770   1.0620   27.870   1.5450   29.670   1.4580 -1.803000 2.124000 
1 1 1   37   22   14 o   28.190   1.0740   27.700   1.5950   28.680   1.4370 -0.9757000 2.147000 
1 1 1   37   22   15 o   32.880   0.9766   30.890   1.4910   34.870   1.2620 -3.983000 1.953000 
1 1 1   37   22   16 o   58.280   0.6264   58.830   0.8900   57.730   0.8817 1.101000 1.253000 
1 1 1   37   22   17 o   15.060   2.0340   17.320   2.4710   12.810   3.2310 4.510000 4.068000 
1 1 1   37   22   18 o   50.470   0.6755   49.820   0.9993   51.120   0.9090 -1.299000 1.351000 
1 1 1   37   22   19 o   16.880   1.9450   20.880   2.0460   12.880   3.3080 7.995000 3.889000 
1 1 1   37   22   20 o   36.480   1.0110   36.420   1.5090   36.550   1.3450 -0.1292000 2.021000 
1 1 1   37   22   21 o   28.420   1.0770   29.050   1.4310   27.800   1.6100 1.255000 2.154000 
1 1 1   37   22   22 o   42.970   0.7561   43.120   1.0880   42.830   1.0510 0.2830000 1.512000 
1 1 1   37   22   23 o   55.260   0.6617   55.750   0.9176   54.770   0.9535 0.9884000 1.323000 
1 1 1   37   22   24 o   5.3150   1.8290   5.8470   2.7950   4.7830   2.3590 1.064000 3.657000 
1 1 1   37   22   25 o   25.750   1.4200   23.720   2.2690   27.780   1.7090 -4.061000 2.841000 
1 1 1   37   22   26 o   15.580   1.9590   17.150   2.6240   14.010   2.9110 3.143000 3.919000 
1 1 1   37   22   27 o   30.760   0.9440   30.530   1.3390   30.980   1.3310 -0.4457000 1.888000 
1 1 1   37   22   28 o   10.960   2.2820   8.7770   3.4220   13.150   3.0190 -4.370000 4.564000 
1 1 1   37   22   29 o   7.0400   2.1630   7.3750   3.1440   6.7040   2.9710 0.6707000 4.326000 
1 1 1   37   22   30 o   27.400   1.1050   26.640   1.6270   28.160   1.4960 -1.522000 2.210000 
1 1 1   37   22   31 o   7.5540   2.2390   7.8130   3.2350   7.2940   3.0960 0.5189000 4.478000 
1 1 1   37   22   32 o   9.9540   2.2090   12.860   3.2140   7.0440   3.0330 5.819000 4.419000 
1 1 1   37   22   33 o   5.1150   1.7460   4.7190   2.3280   5.5110   2.6030 -0.7923000 3.492000 
1 1 1   37   22   34 o   23.080   1.6140   31.420   1.8210   14.740   2.6660 16.68000 3.228000 
1 1 1   37   22   35 o   14.830   1.8860   13.520   2.8950   16.150   2.4170 -2.630000 3.771000 
1 1 1   37   22   36 o   21.100   1.2700   21.930   1.7600   20.270   1.8310 1.657000 2.540000 
1 1 1   37   22   37 o   15.980   1.9290   14.400   3.2190   17.570   2.1280 -3.173000 3.859000 
1 1 1   37   22   38 o   13.490   2.2530   15.310   3.1390   11.660   3.2340 3.651000 4.507000 
1 1 1   37   22   39 o   9.2110   2.2090   12.920   3.5350   5.4980   2.6500 7.427000 4.418000 
1 1 1   37   22   40 o   5.4770   1.8310   5.4160   2.5740   5.5390   2.6040 -0.1230000 3.661000 
1 1 1   37   22   41 o   11.290   2.2300   9.9470   3.2720   12.640   3.0320 -2.695000 4.460000 
1 1 1   37   22   42 o   17.370   1.6220   15.000   2.5900   19.750   1.9540 -4.756000 3.244000 
1 1 1   37   22   43 o   17.370   1.6010   19.040   1.9890   15.690   2.5100 3.343000 3.203000 
1 1 1   37   22   44 o   12.240   3.2100   11.180   4.5710   13.300   4.5090 -2.129000 6.420000 
1 1 1   37   23    0 o  106.600   0.8763  106.600   0.8763  106.600   0.8763 0.000000 0.000000 
1 1 1   37   23    1 o   35.640   0.8963   36.400   1.2520   34.890   1.2830 1.503000 1.793000 
1 1 1   37   23    2 o   28.730   1.0650   29.250   1.5010   28.210   1.5110 1.040000 2.130000 
1 1 1   37   23    3 o   21.650   1.5410   18.610   2.4970   24.680   1.8080 -6.064000 3.082000 
1 1 1   37   23    4 o   42.460   0.7808   43.410   1.0570   41.500   1.1500 1.906000 1.562000 
1 1 1   37   23    5 o   60.240   0.6326   60.770   0.8946   59.710   0.8945 1.056000 1.265000 
1 1 1   37   23    6 o   62.370   0.6167   63.110   0.8547   61.640   0.8893 1.467000 1.233000 
1 1 1   37   23    7 o   35.830   0.8815   35.040   1.3130   36.630   1.1760 -1.589000 1.763000 
1 1 1   37   23    8 o   33.820   0.9133   33.600   1.2890   34.040   1.2940 -0.4487000 1.827000 
1 1 1   37   23    9 o   52.950   0.6604   52.450   0.9496   53.450   0.9180 -0.9997000 1.321000 
1 1 1   37   23   10 o   9.1100   2.4130   8.4920   3.3780   9.7280   3.4460 -1.236000 4.826000 
1 1 1   37   23   11 o   22.500   1.3830   21.560   2.0180   23.430   1.8920 -1.877000 2.766000 
1 1 1   37   23   12 o   28.370   1.1720   30.300   1.4530   26.450   1.8390 3.855000 2.344000 
1 1 1   37   23   13 o   43.180   0.8495   44.350   1.1370   42.010   1.2630 2.335000 1.699000 
1 1 1   37   23   14 o   19.890   1.7010   19.840   2.6110   19.940   2.1800 -0.9356000E-01 3.401000 
1 1 1   37   23   15 o   49.110   0.6942   48.720   1.0090   49.500   0.9536 -0.7777000 1.388000 
1 1 1   37   23   16 o   31.200   1.0190   32.810   1.3880   29.580   1.4940 3.226000 2.039000 
1 1 1   37   23   17 o   26.580   1.1080   26.930   1.5820   26.240   1.5520 0.6913000 2.216000 
1 1 1   37   23   18 o   25.990   1.2990   22.400   2.2070   29.580   1.3700 -7.187000 2.598000 
1 1 1   37   23   19 o   11.350   2.3280   8.4830   3.2530   14.220   3.3300 -5.738000 4.656000 
1 1 1   37   23   20 o   43.650   0.7494   44.320   1.0740   42.970   1.0450 1.351000 1.499000 
1 1 1   37   23   21 o   39.420   0.8068   39.320   1.1680   39.520   1.1130 -0.1995000 1.614000 
1 1 1   37   23   22 o   38.800   0.8383   38.660   1.2150   38.930   1.1560 -0.2697000 1.677000 
1 1 1   37   23   23 o   45.450   0.7460   45.200   1.0470   45.700   1.0630 -0.5052000 1.492000 
1 1 1   37   23   24 o   15.780   1.9930   17.470   2.6350   14.100   2.9910 3.365000 3.986000 
1 1 1   37   23   25 f   32.250   0.9720   31.400   1.4540   33.100   1.2910 -1.696000 1.944000 
1 1 1   37   23   26 o   7.3720   2.1260   9.5030   3.4280   5.2410   2.5170 4.261000 4.253000 
1 1 1   37   23   27 o   35.780   0.8540   36.200   1.2270   35.350   1.1890 0.8567000 1.708000 
1 1 1   37   23   28 o   10.480   2.3910   11.330   3.4450   9.6310   3.3180 1.697000 4.783000 
1 1 1   37   23   29 o   5.5140   1.8620   5.0240   2.4640   6.0050   2.7920 -0.9811000 3.724000 
1 1 1   37   23   30 o   34.660   0.8497   34.550   1.2380   34.770   1.1640 -0.2194000 1.699000 
1 1 1   37   23   31 o   12.050   2.2550   10.760   3.3870   13.340   2.9770 -2.586000 4.509000 
1 1 1   37   23   32 o   18.450   1.5150   17.010   2.3420   19.890   1.9240 -2.882000 3.031000 
1 1 1   37   23   33 o   10.510   2.3880   12.710   3.4990   8.3180   3.2510 4.391000 4.776000 
1 1 1   37   23   34 o   9.9080   2.3570   13.030   3.5890   6.7820   3.0550 6.251000 4.713000 
1 1 1   37   23   35 f   17.990   1.7400   16.970   2.8460   19.010   2.0030 -2.038000 3.480000 
1 1 1   37   23   36 o   30.150   1.0380   32.030   1.5540   28.260   1.3750 3.772000 2.075000 
1 1 1   37   23   37 f   25.760   1.1940   25.250   1.6110   26.260   1.7620 -1.013000 2.387000 
1 1 1   37   23   38 f   18.410   1.8390   16.470   2.9130   20.350   2.2450 -3.879000 3.678000 
1 1 1   37   23   39 f   18.230   1.8600   17.260   3.0610   19.190   2.1150 -1.931000 3.721000 
1 1 1   37   23   40 o   16.660   1.7040   14.230   2.6730   19.080   2.1130 -4.850000 3.407000 
1 1 1   37   23   41 o   7.8550   2.2270   7.9000   3.1360   7.8110   3.1640 0.8874000E-01 4.455000 
1 1 1   37   23   42 o   13.240   2.0790   12.500   2.8960   13.980   2.9840 -1.480000 4.158000 
1 1 1   37   23   43 o   11.620   2.1320   13.960   2.6620   9.2880   3.3310 4.668000 4.264000 
1 1 1   37   24    0 o   31.840   1.5240   31.840   1.5240   31.840   1.5240 0.000000 0.000000 
1 1 1   37   24    1 o   43.230   0.7834   44.020   1.0770   42.450   1.1380 1.574000 1.567000 
1 1 1   37   24    2 o   54.050   0.6549   54.120   0.9272   53.980   0.9252 0.1388000 1.310000 
1 1 1   37   24    3 o   22.630   1.4240   22.950   1.9840   22.310   2.0440 0.6453000 2.849000 
1 1 1   37   24    4 o   24.780   1.2750   24.870   1.7770   24.690   1.8290 0.1720000 2.551000 
1 1 1   37   24    5 o   44.810   0.7550   44.870   1.0950   44.750   1.0400 0.1192000 1.510000 
1 1 1   37   24    6 o   9.4390   2.4240   9.4470   3.4120   9.4310   3.4440 0.1643000E-01 4.848000 
1 1 1   37   24    7 o   43.800   0.7613   44.080   1.0770   43.520   1.0760 0.5566000 1.523000 
1 1 1   37   24    8 o   20.990   1.4550   20.470   2.0760   21.500   2.0390 -1.035000 2.910000 
1 1 1   37   24    9 o   9.0470   2.3800   10.220   3.4650   7.8720   3.2650 2.350000 4.761000 
1 1 1   37   24   10 o   13.430   2.2760   11.950   3.4530   14.900   2.9660 -2.941000 4.552000 
1 1 1   37   24   11 o   42.950   0.8117   43.830   1.0870   42.070   1.2060 1.757000 1.623000 
1 1 1   37   24   12 o   21.030   1.5330   22.520   2.0740   19.530   2.2570 2.987000 3.065000 
1 1 1   37   24   13 o   16.090   2.0650   17.040   2.7960   15.140   3.0390 1.902000 4.129000 
1 1 1   37   24   14 o   27.850   1.1330   27.470   1.6090   28.230   1.5950 -0.7636000 2.265000 
1 1 1   37   24   15 o   15.910   2.1020   11.360   3.3610   20.450   2.5270 -9.090000 4.205000 
1 1 1   37   24   16 o   33.260   0.9951   33.330   1.3740   33.190   1.4390 0.1435000 1.990000 
1 1 1   37   24   17 o   22.310   1.4480   22.950   1.8620   21.670   2.2170 1.285000 2.896000 
1 1 1   37   24   18 o   7.9740   2.1440   10.480   3.3970   5.4710   2.6180 5.006000 4.288000 
1 1 1   37   24   19 o   25.650   1.1200   25.200   1.6110   26.100   1.5570 -0.9007000 2.240000 
1 1 1   37   24   20 o   30.020   1.0070   29.580   1.4220   30.460   1.4270 -0.8804000 2.015000 
1 1 1   37   24   21 o   40.620   0.7688   41.680   1.0700   39.560   1.1040 2.122000 1.538000 
1 1 1   37   24   22 o   13.590   2.2150   10.560   3.4640   16.620   2.7600 -6.060000 4.430000 
1 1 1   37   24   23 o   29.400   1.0640   28.800   1.5720   29.990   1.4340 -1.184000 2.128000 
1 1 1   37   24   24 o   22.720   1.3190   23.980   1.8070   21.470   1.9210 2.516000 2.637000 
1 1 1   37   24   25 o   42.370   0.7669   41.220   1.1220   43.510   1.0460 -2.282000 1.534000 
1 1 1   37   24   26 o   6.0980   1.9800   5.7200   2.7150   6.4750   2.8830 -0.7557000 3.960000 
1 1 1   37   24   27 o   30.880   0.9863   30.510   1.4230   31.250   1.3660 -0.7428000 1.973000 
1 1 1   37   24   28 o   4.6330   2.2920  ?   ?    4.6330   2.2920      ?      ? 
1 1 1   37   24   29 o   11.960   2.3800   10.320   3.7350   13.600   2.9510 -3.280000 4.760000 
1 1 1   37   24   30 o   31.470   0.9003   29.800   1.3320   33.130   1.2120 -3.325000 1.801000 
1 1 1   37   24   31 o   7.9120   2.0120   4.9940   2.4260   10.830   3.2120 -5.837000 4.025000 
1 1 1   37   24   32 o   11.650   2.3860   13.200   3.4260   10.090   3.3230 3.116000 4.773000 
1 1 1   37   24   33 o   7.1950   2.2080   7.7990   3.3180   6.5920   2.9150 1.207000 4.417000 
1 1 1   37   24   34 o   14.630   2.0870   17.360   2.7360   11.890   3.1530 5.466000 4.175000 
1 1 1   37   24   35 o   11.810   2.2320   11.820   3.1920   11.810   3.1190 0.1588000E-01 4.463000 
1 1 1   37   24   36 o   18.550   1.4670   18.400   2.1030   18.690   2.0470 -0.2917000 2.934000 
1 1 1   37   24   37 o   13.170   1.9390   8.1420   3.2240   18.190   2.1540 -10.05000 3.878000 
1 1 1   37   24   38 o   22.570   1.4790   24.140   1.7690   21.000   2.3720 3.143000 2.959000 
1 1 1   37   24   39 o   18.090   1.5580   18.600   2.1670   17.580   2.2380 1.021000 3.116000 
1 1 1   37   24   40 o   38.860   0.7670   38.600   1.0650   39.130   1.1040 -0.5306000 1.534000 
1 1 1   37   24   41 o   17.030   1.6510   16.220   2.4220   17.850   2.2450 -1.627000 3.302000 
1 1 1   37   24   42 o   7.6700   2.0330   10.330   3.2520   5.0100   2.4410 5.321000 4.067000 
1 1 1   37   25    0 o   49.920   1.0480   49.920   1.0480   49.920   1.0480 0.000000 0.000000 
1 1 1   37   25    1 o   66.950   0.6092   66.720   0.8571   67.180   0.8660 -0.4563000 1.218000 
1 1 1   37   25    2 o   33.340   0.9507   33.570   1.3420   33.120   1.3470 0.4555000 1.901000 
1 1 1   37   25    3 o   35.250   0.9383   34.670   1.3230   35.830   1.3310 -1.155000 1.877000 
1 1 1   37   25    4 o   23.010   1.3820   21.860   1.9980   24.150   1.9100 -2.289000 2.764000 
1 1 1   37   25    5 f   6.9100   2.1590   8.0430   3.3390   5.7780   2.7370 2.266000 4.317000 
1 1 1   37   25    6 o   38.660   0.8428   37.440   1.2270   39.870   1.1550 -2.422000 1.686000 
1 1 1   37   25    7 o   11.070   2.4290   12.680   3.4370   9.4570   3.4310 3.227000 4.857000 
1 1 1   37   25    8 o   25.930   1.1980   24.960   1.7600   26.900   1.6250 -1.935000 2.396000 
1 1 1   37   25    9 o   55.330   0.6632   54.780   0.9584   55.890   0.9170 -1.107000 1.326000 
1 1 1   37   25   10 o   12.440   2.4310   11.800   3.5270   13.080   3.3470 -1.283000 4.862000 
1 1 1   37   25   11 o   85.540   0.5802   85.100   0.8337   85.980   0.8071 -0.8815000 1.160000 
1 1 1   37   25   12 o   20.850   1.6060   23.270   2.0350   18.420   2.4860 4.853000 3.212000 
1 1 1   37   25   13 o   24.940   1.3970   26.220   1.7560   23.660   2.1730 2.553000 2.794000 
1 1 1   37   25   14 o   18.800   1.7380   18.580   2.3140   19.020   2.5940 -0.4355000 3.476000 
1 1 1   37   25   15 o   7.9440   2.3210   7.4840   3.1580   8.4040   3.4010 -0.9197000 4.641000 
1 1 1   37   25   16 o   10.530   2.4820   9.9920   3.4740   11.060   3.5450 -1.067000 4.964000 
1 1 1   37   25   17 o   12.950   2.2050   14.360   2.9210   11.550   3.3040 2.808000 4.410000 
1 1 1   37   25   18 o   33.310   0.9225   34.380   1.2740   32.250   1.3350 2.128000 1.845000 
1 1 1   37   25   19 f   8.9050   2.2230   6.5490   2.9770   11.260   3.3010 -4.712000 4.445000 
1 1 1   37   25   20 o   16.850   1.8590   18.390   2.4220   15.310   2.8210 3.084000 3.718000 
1 1 1   37   25   21 o   20.600   2.0110   22.990   2.5080   18.200   3.1430 4.789000 4.022000 
1 1 1   37   25   22 o   5.2840   1.8020   5.0180   2.4510   5.5500   2.6440 -0.5324000 3.605000 
1 1 1   37   25   23 o   10.800   2.3720   10.830   3.3550   10.760   3.3530 0.6972000E-01 4.744000 
1 1 1   37   25   24 o   13.710   2.1660   15.360   2.8320   12.050   3.2780 3.306000 4.332000 
1 1 1   37   25   25 o   62.970   0.5938   62.260   0.8546   63.670   0.8247 -1.402000 1.188000 
1 1 1   37   25   26 o   26.610   1.0660   27.370   1.4880   25.860   1.5280 1.513000 2.133000 
1 1 1   37   25   27 o   7.3760   2.1530   9.0380   3.3550   5.7130   2.6980 3.325000 4.305000 
1 1 1   37   25   28 o   6.9300   2.1540   6.8470   3.0290   7.0140   3.0640 -0.1667000 4.308000 
1 1 1   37   25   29 o   13.100   2.3290   14.140   3.4070   12.070   3.1760 2.067000 4.658000 
1 1 1   37   25   30 o   8.6890   2.3110   10.290   3.5170   7.0860   2.9990 3.207000 4.622000 
1 1 1   37   25   31 o   9.7750   2.3970   11.100   3.5630   8.4510   3.2070 2.648000 4.793000 
1 1 1   37   25   32 o   31.520   0.8798   30.710   1.2630   32.340   1.2250 -1.630000 1.760000 
1 1 1   37   25   33 o   9.7700   2.2880   10.660   3.1910   8.8830   3.2790 1.774000 4.575000 
1 1 1   37   25   34 o   16.560   1.6400   17.380   2.2370   15.730   2.3990 1.654000 3.280000 
1 1 1   37   25   35 o   8.7880   2.2710   5.6840   2.6470   11.890   3.6920 -6.208000 4.542000 
1 1 1   37   25   36 o   30.360   1.1240   31.210   1.5300   29.500   1.6480 1.713000 2.249000 
1 1 1   37   25   37 o   28.090   1.0240   26.800   1.4950   29.380   1.3990 -2.579000 2.048000 
1 1 1   37   25   38 o   20.040   1.4190   20.450   2.0600   19.630   1.9510 0.8175000 2.838000 
1 1 1   37   25   39 o   15.880   1.7180   14.110   2.7150   17.640   2.1060 -3.538000 3.436000 
1 1 1   37   25   40 o   19.920   1.3810   20.440   1.8250   19.400   2.0740 1.045000 2.762000 
1 1 1   37   25   41 o   10.080   2.0510   13.040   2.8930   7.1170   2.9070 5.925000 4.101000 
1 1 1   37   26    0 o   17.500   2.7900   17.500   2.7900   17.500   2.7900 0.000000 0.000000 
1 1 1   37   26    1 o   66.450   0.6115   66.480   0.8616   66.430   0.8680 0.5482000E-01 1.223000 
1 1 1   37   26    2 o   46.380   0.7844   45.720   1.1850   47.050   1.0290 -1.331000 1.569000 
1 1 1   37   26    3 f   35.390   0.9510   35.530   1.3280   35.240   1.3610 0.2910000 1.902000 
1 1 1   37   26    4 o   30.120   1.0860   29.380   1.5190   30.860   1.5520 -1.480000 2.171000 
1 1 1   37   26    5 o   64.060   0.6418   63.790   0.9142   64.330   0.9010 -0.5399000 1.284000 
1 1 1   37   26    6 o   41.410   0.8786   41.670   1.2840   41.140   1.1990 0.5288000 1.757000 
1 1 1   37   26    7 o   29.930   1.0890   29.740   1.6010   30.120   1.4770 -0.3851000 2.178000 
1 1 1   37   26    8 o   57.990   0.6427   58.340   0.9138   57.640   0.9042 0.6994000 1.285000 
1 1 1   37   26    9 o   20.680   1.5410   19.060   2.4240   22.300   1.9030 -3.238000 3.082000 
1 1 1   37   26   10 o   17.550   1.8980   19.960   2.2970   15.130   3.0220 4.833000 3.796000 
1 1 1   37   26   11 o   59.850   0.6400   59.120   0.9269   60.590   0.8828 -1.468000 1.280000 
1 1 1   37   26   12 o   31.760   1.0490   30.930   1.5400   32.600   1.4260 -1.673000 2.098000 
1 1 1   37   26   13 o   47.700   0.7477   47.410   1.0400   47.980   1.0740 -0.5643000 1.495000 
1 1 1   37   26   14 o   32.120   1.0450   30.980   1.4280   33.260   1.5260 -2.281000 2.090000 
1 1 1   37   26   15 o   33.680   0.9020   33.450   1.3190   33.910   1.2300 -0.4552000 1.804000 
1 1 1   37   26   16 o   26.310   1.1520   27.330   1.6260   25.290   1.6310 2.038000 2.304000 
1 1 1   37   26   17 o   37.510   0.8418   37.330   1.1820   37.690   1.1990 -0.3605000 1.684000 
1 1 1   37   26   18 o   14.100   2.1740   9.9490   3.6890   18.250   2.3010 -8.297000 4.348000 
1 1 1   37   26   19 o   24.610   1.5730   23.830   2.6770   25.380   1.6530 -1.550000 3.146000 
1 1 1   37   26   20 o   23.140   1.3540   22.780   1.9500   23.500   1.8790 -0.7159000 2.708000 
1 1 1   37   26   21 o   36.160   0.8634   36.910   1.2210   35.420   1.2210 1.496000 1.727000 
1 1 1   37   26   22 o   7.5590   2.2510   7.8100   3.2430   7.3080   3.1230 0.5019000 4.502000 
1 1 1   37   26   23 o   31.410   0.9607   31.030   1.3830   31.780   1.3340 -0.7501000 1.921000 
1 1 1   37   26   24 o   31.820   0.9598   33.200   1.3210   30.440   1.3920 2.760000 1.920000 
1 1 1   37   26   25 o   42.400   0.7517   40.090   1.0870   44.710   1.0390 -4.623000 1.503000 
1 1 1   37   26   26 o   9.1620   2.5080   10.170   3.8760   8.1530   3.1850 2.017000 5.017000 
1 1 1   37   26   27 o   12.140   2.3950   11.780   3.5560   12.500   3.2110 -0.7205000 4.791000 
1 1 1   37   26   28 o   40.460   0.8201   40.480   1.2450   40.440   1.0680 0.3375000E-01 1.640000 
1 1 1   37   26   29 o   6.5450   2.0280   5.9460   2.7340   7.1440   2.9960 -1.198000 4.056000 
1 1 1   37   26   30 o   12.070   2.1710   12.770   2.9570   11.370   3.1800 1.405000 4.342000 
1 1 1   37   26   31 o   13.890   1.9160   11.870   2.9720   15.920   2.4180 -4.046000 3.832000 
1 1 1   37   26   32 o   9.9490   2.2270   11.390   3.1130   8.5070   3.1850 2.885000 4.454000 
1 1 1   37   26   33 o   9.5730   2.2860   10.530   3.2600   8.6220   3.2070 1.903000 4.573000 
1 1 1   37   26   34 o   30.240   0.9530   28.710   1.4620   31.770   1.2230 -3.067000 1.906000 
1 1 1   37   26   35 o   17.280   1.7690   12.810   3.0400   21.750   1.8110 -8.946000 3.538000 
1 1 1   37   26   36 o   16.020   2.0990   11.910   3.5520   20.130   2.2360 -8.222000 4.197000 
1 1 1   37   26   37 o   27.460   1.1120   26.900   1.5080   28.020   1.6360 -1.116000 2.225000 
1 1 1   37   26   38 f   30.150   0.8999   31.250   1.3330   29.040   1.2100 2.218000 1.800000 
1 1 1   37   26   39 o   16.950   1.5110   17.540   2.1930   16.360   2.0780 1.183000 3.022000 
1 1 1   37   26   40 o   16.730   1.5890   15.540   2.4700   17.910   1.9980 -2.366000 3.177000 
1 1 1   37   26   41 o   19.000   1.4870   18.730   2.0880   19.260   2.1180 -0.5333000 2.974000 
1 1 1   37   27    0 o   16.790   2.9680   16.790   2.9680   16.790   2.9680 0.000000 0.000000 
1 1 1   37   27    1 o   52.090   0.7208   52.130   1.0210   52.050   1.0180 0.7277000E-01 1.442000 
1 1 1   37   27    2 o   24.520   1.3380   24.290   1.9480   24.760   1.8340 -0.4676000 2.676000 
1 1 1   37   27    3 o   6.6340   2.1470   6.6930   3.0490   6.5750   3.0250 0.1179000 4.295000 
1 1 1   37   27    4 o   14.090   2.1770   17.600   2.5730   10.570   3.5120 7.035000 4.354000 
1 1 1   37   27    5 o   66.580   0.6433   67.260   0.9162   65.890   0.9034 1.372000 1.287000 
1 1 1   37   27    6 o   25.890   1.3880   25.770   1.7770   26.010   2.1320 -0.2380000 2.776000 
1 1 1   37   27    7 o   48.640   0.7578   48.300   1.0950   48.990   1.0480 -0.6863000 1.516000 
1 1 1   37   27    8 f   54.010   0.6860   53.180   0.9681   54.840   0.9721 -1.660000 1.372000 
1 1 1   37   27    9 o   55.340   0.6679   55.290   0.9444   55.390   0.9446 -0.9501000E-01 1.336000 
1 1 1   37   27   10 o   24.130   1.4460   25.330   1.9770   22.920   2.1110 2.412000 2.893000 
1 1 1   37   27   11 o   13.000   2.3430   11.420   3.5430   14.570   3.0680 -3.152000 4.687000 
1 1 1   37   27   12 o   28.750   1.1060   29.990   1.5640   27.510   1.5650 2.480000 2.212000 
1 1 1   37   27   13 o   19.760   1.6130   19.860   2.2750   19.660   2.2870 0.1916000 3.226000 
1 1 1   37   27   14 o   8.4720   2.3230   7.4250   3.1740   9.5180   3.3940 -2.093000 4.647000 
1 1 1   37   27   15 o   8.7430   2.3530   9.4700   3.4120   8.0160   3.2400 1.453000 4.705000 
1 1 1   37   27   16 o   24.450   1.2610   22.150   1.9340   26.740   1.6190 -4.589000 2.523000 
1 1 1   37   27   17 o   25.880   1.2830   25.410   1.9540   26.360   1.6640 -0.9542000 2.566000 
1 1 1   37   27   18 o   11.310   2.0630   16.630   3.0260   5.9900   2.8050 10.64000 4.127000 
1 1 1   37   27   19 o   9.3230   2.4100   8.5370   3.3520   10.110   3.4630 -1.572000 4.819000 
1 1 1   37   27   20 o   13.900   2.2130   12.650   3.2810   15.150   2.9710 -2.503000 4.426000 
1 1 1   37   27   21 o   45.870   0.7258   45.240   1.0300   46.490   1.0220 -1.247000 1.452000 
1 1 1   37   27   22 o   16.310   1.8100   16.980   2.4000   15.650   2.7100 1.325000 3.620000 
1 1 1   37   27   23 o   31.600   1.0460   30.250   1.6440   32.960   1.2950 -2.713000 2.093000 
1 1 1   37   27   24 o   6.2360   2.0140   8.0340   3.3650   4.4390   2.2140 3.595000 4.028000 
1 1 1   37   27   25 o   43.390   0.8609   38.950   1.2580   47.830   1.1750 -8.879000 1.722000 
1 1 1   37   27   26 o   12.320   1.9180   16.910   2.2030   7.7310   3.1400 9.183000 3.835000 
1 1 1   37   27   27 o   36.450   0.8416   37.000   1.2570   35.910   1.1200 1.094000 1.683000 
1 1 1   37   27   28 o   26.830   1.0510   27.070   1.4450   26.580   1.5270 0.4917000 2.103000 
1 1 1   37   27   29 o   29.880   0.9206   30.500   1.3010   29.270   1.3030 1.231000 1.841000 
1 1 1   37   27   30 o   15.010   2.0010   12.620   2.9820   17.400   2.6670 -4.784000 4.001000 
1 1 1   37   27   31 f   23.300   1.1070   22.270   1.5830   24.330   1.5490 -2.058000 2.214000 
1 1 1   37   27   32 o   20.670   1.2840   19.930   1.8140   21.420   1.8180 -1.482000 2.568000 
1 1 1   37   27   33 o   14.050   1.9650   16.280   2.4190   11.820   3.0980 4.463000 3.930000 
1 1 1   37   27   34 o   18.780   1.9310   15.660   3.2280   21.900   2.1190 -6.245000 3.862000 
1 1 1   37   27   35 o   23.990   1.1380   25.340   1.6330   22.630   1.5850 2.712000 2.275000 
1 1 1   37   27   36 o   6.0480   1.9290   5.4460   2.5930   6.6500   2.8550 -1.204000 3.857000 
1 1 1   37   27   37 o   26.240   1.0260   26.160   1.5350   26.320   1.3620 -0.1586000 2.052000 
1 1 1   37   27   38 o   19.450   1.4300   19.990   2.0090   18.910   2.0350 1.075000 2.859000 
1 1 1   37   27   39 o   9.2270   2.2710   10.400   3.2650   8.0540   3.1570 2.347000 4.541000 
1 1 1   37   27   40 o   9.4100   2.0580   12.850   3.0490   5.9710   2.7640 6.876000 4.115000 
1 1 1   37   28    0 o   14.040   3.5460   14.040   3.5460   14.040   3.5460 0.000000 0.000000 
1 1 1   37   28    1 o   41.190   0.9140   41.920   1.1170   40.460   1.4470 1.458000 1.828000 
1 1 1   37   28    2 o   45.230   0.9701   46.080   1.3440   44.380   1.3990 1.700000 1.940000 
1 1 1   37   28    3 f   29.750   1.2040   30.410   1.5480   29.090   1.8430 1.312000 2.407000 
1 1 1   37   28    4 o   55.530   0.7373   56.880   1.0020   54.180   1.0820 2.701000 1.475000 
1 1 1   37   28    5 o   58.170   0.7402   56.260   1.0070   60.080   1.0850 -3.816000 1.480000 
1 1 1   37   28    6 o   16.340   2.1790   18.740   2.6590   13.930   3.4530 4.809000 4.358000 
1 1 1   37   28    7 o   31.730   1.1160   30.620   1.5990   32.830   1.5580 -2.207000 2.233000 
1 1 1   37   28    8 o   61.580   0.6528   61.430   0.9331   61.720   0.9133 -0.2868000 1.306000 
1 1 1   37   28    9 o   65.350   0.6342   65.120   0.9120   65.590   0.8816 -0.4700000 1.268000 
1 1 1   37   28   10 o   15.170   2.1360   14.780   3.2510   15.570   2.7710 -0.7908000 4.272000 
1 1 1   37   28   11 o   34.980   0.9344   33.720   1.3840   36.240   1.2560 -2.519000 1.869000 
1 1 1   37   28   12 o   31.520   1.0120   30.530   1.5090   32.500   1.3510 -1.974000 2.025000 
1 1 1   37   28   13 o   21.330   1.5180   22.810   2.0440   19.850   2.2460 2.956000 3.037000 
1 1 1   37   28   14 o   13.770   2.3070   14.010   3.1910   13.530   3.3320 0.4772000 4.613000 
1 1 1   37   28   15 o   23.980   1.2820   25.690   1.6710   22.270   1.9460 3.417000 2.565000 
1 1 1   37   28   16 o   41.900   0.7763   40.740   1.1520   43.060   1.0410 -2.326000 1.553000 
1 1 1   37   28   17 o   5.7800   1.9360   5.7620   2.7420   5.7980   2.7330 -0.3554000E-01 3.871000 
1 1 1   37   28   18 o   29.270   1.0300   28.820   1.3980   29.710   1.5120 -0.8919000 2.059000 
1 1 1   37   28   19 o   16.080   2.0490   15.360   3.1940   16.810   2.5660 -1.456000 4.097000 
1 1 1   37   28   20 o   9.1010   2.3260   7.4170   3.1940   10.790   3.3830 -3.369000 4.653000 
1 1 1   37   28   21 o   34.870   0.9269   34.330   1.3860   35.410   1.2300 -1.085000 1.854000 
1 1 1   37   28   22 o   8.6690   2.2880   8.8070   3.1910   8.5310   3.2800 0.2755000 4.576000 
1 1 1   37   28   23 o   24.300   1.3110   24.620   1.7040   23.990   1.9920 0.6337000 2.622000 
1 1 1   37   28   24 o   23.290   1.2080   24.320   1.6450   22.250   1.7700 2.067000 2.416000 
1 1 1   37   28   25 o   38.150   0.7840   36.950   1.1530   39.350   1.0620 -2.403000 1.568000 
1 1 1   37   28   26 o   32.730   0.8792   31.780   1.2570   33.680   1.2290 -1.896000 1.758000 
1 1 1   37   28   27 o   17.130   1.5960   17.450   2.1750   16.810   2.3350 0.6341000 3.191000 
1 1 1   37   28   28 o   18.230   1.5670   18.820   1.9270   17.630   2.4720 1.183000 3.134000 
1 1 1   37   28   29 o   24.170   1.2770   26.330   1.8390   22.020   1.7730 4.312000 2.554000 
1 1 1   37   28   30 o   10.830   2.2240   10.240   3.2270   11.430   3.0630 -1.188000 4.449000 
1 1 1   37   28   31 o   10.770   2.0550   8.5990   3.2070   12.930   2.5690 -4.332000 4.109000 
1 1 1   37   28   32 o   7.9080   2.1800   8.9920   3.2600   6.8230   2.8940 2.169000 4.360000 
1 1 1   37   28   33 o   20.070   1.7340   16.170   3.0190   23.960   1.7090 -7.784000 3.469000 
1 1 1   37   28   34 o   9.9700   2.1810   12.510   3.0630   7.4260   3.1040 5.088000 4.361000 
1 1 1   37   28   35 o   14.680   2.1190   13.950   3.3380   15.410   2.6110 -1.462000 4.238000 
1 1 1   37   28   36 f   18.340   1.5240   19.310   1.9470   17.380   2.3450 1.935000 3.048000 
1 1 1   37   28   37 o   19.210   1.4240   20.440   1.8590   17.980   2.1570 2.459000 2.848000 
1 1 1   37   28   38 o   6.6050   2.0530   7.0380   3.0000   6.1720   2.8050 0.8661000 4.107000 
1 1 1   37   28   39 o   13.270   2.0740   10.770   3.2700   15.770   2.5510 -4.992000 4.147000 
1 1 1   37   29    0 o   23.150   2.1690   23.150   2.1690   23.150   2.1690 0.000000 0.000000 
1 1 1   37   29    1 o   59.110   0.6617   57.980   0.9410   60.250   0.9306 -2.274000 1.323000 
1 1 1   37   29    2 o   21.260   1.4890   22.660   1.9710   19.870   2.2310 2.792000 2.977000 
1 1 1   37   29    3 o   20.920   1.5810   20.620   2.3080   21.230   2.1620 -0.6144000 3.163000 
1 1 1   37   29    4 o   15.810   2.1010   13.070   3.3590   18.550   2.5240 -5.482000 4.201000 
1 1 1   37   29    5 o   31.130   1.0390   31.760   1.4620   30.490   1.4780 1.278000 2.079000 
1 1 1   37   29    6 o   10.880   2.0760   6.4700   2.9760   15.300   2.8960 -8.827000 4.152000 
1 1 1   37   29    7 o   84.160   0.5924   83.500   0.8345   84.810   0.8409 -1.310000 1.185000 
1 1 1   37   29    8 o   45.730   0.7359   45.590   1.0400   45.870   1.0420 -0.2823000 1.472000 
1 1 1   37   29    9 o   31.300   1.0610   29.900   1.5580   32.690   1.4410 -2.781000 2.122000 
1 1 1   37   29   10 o   16.520   1.9440   12.700   3.2830   20.330   2.0810 -7.624000 3.887000 
1 1 1   37   29   11 o   13.180   2.2700   10.460   3.5680   15.910   2.8080 -5.442000 4.540000 
1 1 1   37   29   12 o   15.380   2.1600   19.100   2.5200   11.650   3.5100 7.455000 4.321000 
1 1 1   37   29   13 o   23.390   1.7510   22.170   2.8760   24.620   1.9980 -2.449000 3.502000 
1 1 1   37   29   14 o   20.750   1.4960   19.950   2.1270   21.550   2.1030 -1.606000 2.991000 
1 1 1   37   29   15 o   32.710   1.0600   32.460   1.6260   32.970   1.3600 -0.5147000 2.120000 
1 1 1   37   29   16 o   8.6850   2.4210   9.8740   3.6990   7.4960   3.1240 2.378000 4.842000 
1 1 1   37   29   17 o   17.500   1.7180   14.170   2.8350   20.830   1.9400 -6.658000 3.435000 
1 1 1   37   29   18 o   24.350   1.2140   23.390   1.7210   25.310   1.7140 -1.923000 2.429000 
1 1 1   37   29   19 o   43.300   0.7177   42.950   1.0070   43.650   1.0230 -0.7024000 1.435000 
1 1 1   37   29   20 o   38.880   0.8101   39.040   1.1230   38.730   1.1670 0.3105000 1.620000 
1 1 1   37   29   21 o   14.310   1.9100   13.150   2.8300   15.460   2.5670 -2.313000 3.820000 
1 1 1   37   29   22 o   16.760   2.9160  ?   ?    16.760   2.9160      ?      ? 
1 1 1   37   29   23 o   15.270   1.8980   17.260   2.2460   13.290   3.0610 3.968000 3.796000 
1 1 1   37   29   24 o   18.370   1.7100   19.930   1.9520   16.810   2.8080 3.125000 3.420000 
1 1 1   37   29   25 o   35.440   0.8021   35.670   1.1170   35.210   1.1510 0.4588000 1.604000 
1 1 1   37   29   26 o   30.180   0.8535   29.670   1.3060   30.700   1.1000 -1.033000 1.707000 
1 1 1   37   29   27 o   29.620   1.0740   26.510   1.7470   32.730   1.2480 -6.217000 2.147000 
1 1 1   37   29   28 o   23.310   1.0970   22.130   1.7000   24.500   1.3870 -2.373000 2.194000 
1 1 1   37   29   29 o   10.360   2.1640   10.490   3.1210   10.220   2.9990 0.2757000 4.328000 
1 1 1   37   29   30 o   15.990   1.7490   15.080   2.5780   16.900   2.3640 -1.820000 3.498000 
1 1 1   37   29   31 f   9.1210   2.1760   11.130   3.1800   7.1160   2.9700 4.009000 4.351000 
1 1 1   37   29   32 o   21.770   1.4410   23.340   2.1440   20.200   1.9270 3.138000 2.883000 
1 1 1   37   29   33 o   17.830   1.7170   19.470   2.4400   16.200   2.4180 3.274000 3.435000 
1 1 1   37   29   34 o   18.670   1.4520   17.270   2.2010   20.070   1.8950 -2.802000 2.904000 
1 1 1   37   29   35 o   12.630   2.0510   10.210   3.2230   15.050   2.5380 -4.838000 4.103000 
1 1 1   37   29   36 o   13.640   1.9740   11.050   3.1580   16.230   2.3710 -5.179000 3.949000 
1 1 1   37   29   37 o   7.0410   2.1200   6.8090   2.9310   7.2730   3.0650 -0.4642000 4.240000 
1 1 1   37   29   38 f   14.960   1.9390   16.500   2.4690   13.420   2.9890 3.079000 3.877000 
1 1 1   37   30    0 o   45.890   1.0790   45.890   1.0790   45.890   1.0790 0.000000 0.000000 
1 1 1   37   30    1 f   39.570   0.8610   40.120   1.1990   39.030   1.2360 1.091000 1.722000 
1 1 1   37   30    2 f   10.140   2.5300   10.400   3.6470   9.8720   3.5060 0.5289000 5.059000 
1 1 1   37   30    3 f   8.8270   2.4300   8.0740   3.3820   9.5790   3.4910 -1.505000 4.861000 
1 1 1   37   30    4 o   11.400   2.4670   11.680   3.4720   11.120   3.5050 0.5581000 4.934000 
1 1 1   37   30    5 o   10.200   2.4480   11.440   3.4960   8.9640   3.4280 2.480000 4.897000 
1 1 1   37   30    6 o   15.490   2.1470   13.100   3.3070   17.880   2.7380 -4.776000 4.294000 
1 1 1   37   30    7 o   40.600   0.9097   41.720   1.3570   39.470   1.2110 2.252000 1.819000 
1 1 1   37   30    8 o   51.980   0.7108   51.200   0.9880   52.760   1.0220 -1.563000 1.422000 
1 1 1   37   30    9 o   20.010   1.9450   21.550   2.3720   18.480   3.0830 3.062000 3.890000 
1 1 1   37   30   10 o   15.570   2.5120   10.970   4.2400   20.170   2.6940 -9.194000 5.023000 
1 1 1   37   30   11 o   37.600   0.9160   37.170   1.3670   38.030   1.2190 -0.8637000 1.832000 
1 1 1   37   30   12 o   10.980   2.1470   13.630   2.7410   8.3210   3.3050 5.311000 4.294000 
1 1 1   37   30   13 o   36.600   0.8305   37.350   1.1240   35.860   1.2230 1.494000 1.661000 
1 1 1   37   30   14 o   19.070   1.5670   20.890   2.0560   17.250   2.3650 3.642000 3.134000 
1 1 1   37   30   15 o   11.810   2.2860   10.080   3.2140   13.540   3.2500 -3.458000 4.571000 
1 1 1   37   30   16 o   23.140   1.2420   23.170   1.6290   23.110   1.8760 0.6194000E-01 2.484000 
1 1 1   37   30   17 o   21.100   1.3590   20.340   2.0190   21.860   1.8200 -1.518000 2.718000 
1 1 1   37   30   18 o   35.240   0.8567   35.370   1.2280   35.110   1.1950 0.2623000 1.713000 
1 1 1   37   30   19 o   17.590   1.6610   18.460   2.1850   16.710   2.5030 1.747000 3.323000 
1 1 1   37   30   20 o   38.840   0.6923   39.400   1.0330   38.270   0.9224 1.129000 1.385000 
1 1 1   37   30   21 o   23.370   1.1820   23.720   1.6440   23.030   1.7000 0.6915000 2.365000 
1 1 1   37   30   22 o   29.760   0.8736   28.710   1.3010   30.810   1.1660 -2.101000 1.747000 
1 1 1   37   30   23 o   27.550   0.9566   27.690   1.4270   27.410   1.2740 0.2857000 1.913000 
1 1 1   37   30   24 o   5.7390   1.8580   5.7560   2.6470   5.7220   2.6070 0.3350000E-01 3.715000 
1 1 1   37   30   25 o   26.810   1.0170   27.850   1.3990   25.760   1.4760 2.089000 2.034000 
1 1 1   37   30   26 o   16.900   1.6240   15.400   2.5330   18.410   2.0330 -3.015000 3.248000 
1 1 1   37   30   27 o   10.760   2.1860   9.0550   3.1900   12.470   2.9910 -3.420000 4.373000 
1 1 1   37   30   28 o   11.780   2.1500   12.800   2.9350   10.770   3.1410 2.035000 4.299000 
1 1 1   37   30   29 o   14.450   1.8560   14.410   2.7080   14.490   2.5380 -0.7604000E-01 3.712000 
1 1 1   37   30   30 o   5.9680   1.9610   7.0340   3.1170   4.9010   2.3790 2.133000 3.922000 
1 1 1   37   30   31 o   15.110   2.0400   13.860   2.7880   16.370   2.9790 -2.511000 4.080000 
1 1 1   37   30   32 o   19.690   1.4880   20.730   1.9810   18.650   2.2210 2.073000 2.976000 
1 1 1   37   30   33 f   6.0830   1.9590   5.3760   2.5550   6.7900   2.9710 -1.414000 3.918000 
1 1 1   37   30   34 o   26.450   1.0530   27.210   1.4940   25.690   1.4830 1.519000 2.106000 
1 1 1   37   30   35 o   21.100   1.3220   19.090   2.0590   23.110   1.6600 -4.017000 2.645000 
1 1 1   37   30   36 o   10.180   2.2410   8.6050   3.2030   11.750   3.1350 -3.144000 4.482000 
1 1 1   37   30   37 o   7.1870   2.1530   7.9220   3.2050   6.4530   2.8750 1.469000 4.306000 
1 1 1   37   31    0 o   43.920   1.1610   43.920   1.1610   43.920   1.1610 0.000000 0.000000 
1 1 1   37   31    1 o   25.070   1.3020   24.830   1.6960   25.320   1.9770 -0.4970000 2.605000 
1 1 1   37   31    2 o   26.060   1.2460   26.650   1.8600   25.470   1.6590 1.180000 2.493000 
1 1 1   37   31    3 o   24.050   1.6220   17.090   2.5780   31.020   1.9680 -13.93000 3.243000 
1 1 1   37   31    4 o   16.010   2.1650   19.340   2.1100   12.670   3.7810 6.666000 4.330000 
1 1 1   37   31    5 o   53.400   0.6517   52.920   0.9037   53.870   0.9393 -0.9469000 1.303000 
1 1 1   37   31    6 o   36.620   0.8560   35.610   1.1880   37.620   1.2330 -2.007000 1.712000 
1 1 1   37   31    7 o   33.290   0.9272   32.760   1.3090   33.820   1.3130 -1.064000 1.854000 
1 1 1   37   31    8 o   26.920   1.0930   25.710   1.5880   28.140   1.5030 -2.431000 2.187000 
1 1 1   37   31    9 o   47.180   0.7148   46.090   1.0250   48.270   0.9967 -2.176000 1.430000 
1 1 1   37   31   10 o   25.400   1.0630   25.300   1.5760   25.500   1.4270 -0.2027000 2.126000 
1 1 1   37   31   11 o   38.350   0.7773   38.040   1.1870   38.660   1.0040 -0.6163000 1.555000 
1 1 1   37   31   12 o   37.170   0.7711   36.760   1.1650   37.580   1.0100 -0.8137000 1.542000 
1 1 1   37   31   13 o   10.030   2.2800   10.110   3.2990   9.9450   3.1490 0.1645000 4.560000 
1 1 1   37   31   14 o   15.170   1.7740   14.960   2.6400   15.380   2.3710 -0.4243000 3.548000 
1 1 1   37   31   15 o   8.4690   2.2310   7.8980   3.1950   9.0410   3.1150 -1.143000 4.463000 
1 1 1   37   31   16 o   8.6060   2.1890   10.820   3.3420   6.3950   2.8260 4.422000 4.377000 
1 1 1   37   31   17 o   22.560   1.2730   21.950   1.8440   23.170   1.7550 -1.215000 2.546000 
1 1 1   37   31   18 f   46.370   0.7590   46.060   1.1420   46.690   0.9997 -0.6341000 1.518000 
1 1 1   37   31   19 o   13.600   2.1740   12.350   3.3660   14.840   2.7520 -2.488000 4.348000 
1 1 1   37   31   20 o   12.320   2.1340   9.6620   3.2480   14.970   2.7710 -5.309000 4.269000 
1 1 1   37   31   21 o   19.830   1.3220   19.980   1.9070   19.670   1.8310 0.3068000 2.644000 
1 1 1   37   31   22 o   44.800   0.6789   44.250   0.9597   45.350   0.9605 -1.094000 1.358000 
1 1 1   37   31   23 o   21.600   1.2030   22.040   1.6900   21.160   1.7130 0.8800000 2.407000 
1 1 1   37   31   24 o   9.8620   2.3640   9.8500   3.2580   9.8740   3.4260 -0.2441000E-01 4.728000 
1 1 1   37   31   25 o   22.490   1.3180   21.050   1.9320   23.920   1.7930 -2.869000 2.636000 
1 1 1   37   31   26 o   15.920   1.6680   17.550   2.1280   14.300   2.5700 3.242000 3.336000 
1 1 1   37   31   27 o   11.920   2.1240   13.030   2.8600   10.800   3.1410 2.230000 4.248000 
1 1 1   37   31   28 o   7.7010   2.1480   6.3620   2.8260   9.0390   3.2350 -2.677000 4.295000 
1 1 1   37   31   29 o   6.9450   2.9560   6.9450   2.9560  ?   ?       ?      ? 
1 1 1   37   31   30 o   22.800   1.6010   20.060   2.2500   25.550   2.2770 -5.489000 3.201000 
1 1 1   37   31   31 o   13.150   2.2700   11.990   3.6350   14.300   2.7210 -2.316000 4.541000 
1 1 1   37   31   32 o   13.780   2.0590   12.770   3.1720   14.780   2.6270 -2.008000 4.119000 
1 1 1   37   31   33 o   12.010   2.1320   14.090   2.7750   9.9170   3.2380 4.177000 4.264000 
1 1 1   37   31   34 o   14.620   1.9010   14.700   2.6990   14.540   2.6790 0.1535000 3.803000 
1 1 1   37   31   35 o   16.680   1.6530   14.900   2.5950   18.450   2.0490 -3.549000 3.306000 
1 1 1   37   31   36 o   20.470   1.3940   20.830   1.9250   20.100   2.0170 0.7325000 2.788000 
1 1 1   37   32    0 o   20.700   2.0620   20.700   2.0620   20.700   2.0620 0.000000 0.000000 
1 1 1   37   32    1 o   13.050   2.2200   14.340   3.0250   11.750   3.2510 2.589000 4.441000 
1 1 1   37   32    2 o   31.760   0.9515   32.500   1.2690   31.020   1.4180 1.485000 1.903000 
1 1 1   37   32    3 o   36.730   0.8501   36.420   1.2080   37.040   1.1960 -0.6208000 1.700000 
1 1 1   37   32    4 o   32.340   0.9393   33.360   1.3290   31.320   1.3270 2.040000 1.879000 
1 1 1   37   32    5 o   13.140   2.2690   11.370   3.4870   14.910   2.9060 -3.548000 4.539000 
1 1 1   37   32    6 o   8.3150   2.3160   8.1350   3.3020   8.4950   3.2490 -0.3598000 4.633000 
1 1 1   37   32    7 o   8.6460   2.3130   9.2220   3.3450   8.0700   3.1950 1.153000 4.626000 
1 1 1   37   32    8 o   19.180   1.5720   17.360   2.4620   21.010   1.9550 -3.647000 3.144000 
1 1 1   37   32    9 o   14.680   1.9790   15.350   2.6200   14.020   2.9680 1.326000 3.959000 
1 1 1   37   32   10 o   29.700   1.0170   31.500   1.3630   27.890   1.5090 3.605000 2.034000 
1 1 1   37   32   11 o   7.8810   2.1860   6.5180   2.8960   9.2430   3.2740 -2.725000 4.371000 
1 1 1   37   32   12 o   10.260   2.3910   10.340   3.4090   10.170   3.3540 0.1681000 4.782000 
1 1 1   37   32   13 o   22.240   1.2900   22.570   1.7830   21.910   1.8640 0.6616000 2.580000 
1 1 1   37   32   14 o   28.950   0.9862   29.010   1.3650   28.890   1.4240 0.1222000 1.972000 
1 1 1   37   32   15 o   26.580   1.0880   27.500   1.4380   25.660   1.6320 1.843000 2.175000 
1 1 1   37   32   16 f   21.370   1.7880   22.440   2.4170   20.300   2.6370 2.134000 3.577000 
1 1 1   37   32   17 o   20.960   1.3500   19.570   2.0410   22.360   1.7680 -2.791000 2.700000 
1 1 1   37   32   18 o   32.610   0.8663   32.020   1.2500   33.200   1.2000 -1.176000 1.733000 
1 1 1   37   32   19 o   38.270   0.7829   39.730   1.1110   36.810   1.1030 2.923000 1.566000 
1 1 1   37   32   20 o   32.890   0.8827   33.290   1.2760   32.480   1.2200 0.8106000 1.765000 
1 1 1   37   32   21 o   27.800   1.0340   26.690   1.5310   28.910   1.3890 -2.227000 2.067000 
1 1 1   37   32   22 o   41.220   0.8121   41.850   1.1740   40.590   1.1230 1.261000 1.624000 
1 1 1   37   32   23 o   4.5560   2.2510  ?   ?    4.5560   2.2510      ?      ? 
1 1 1   37   32   24 o   17.860   1.5640   18.300   2.1690   17.410   2.2540 0.8904000 3.128000 
1 1 1   37   32   25 o   13.690   1.9750   11.390   3.1510   15.980   2.3810 -4.588000 3.950000 
1 1 1   37   32   26 f   14.010   1.9370   16.250   2.3220   11.760   3.1020 4.488000 3.875000 
1 1 1   37   32   27 o   12.870   2.1280   13.610   2.9410   12.140   3.0780 1.466000 4.257000 
1 1 1   37   32   28 o   24.310   1.2460   19.890   1.9100   28.720   1.6000 -8.826000 2.492000 
1 1 1   37   32   29 o   13.000   2.1960   12.750   3.0580   13.240   3.1530 -0.4865000 4.393000 
1 1 1   37   32   30 o   5.7470   1.8870   5.0900   2.4590   6.4050   2.8620 -1.315000 3.773000 
1 1 1   37   32   31 o   6.3850   2.0220   6.2170   2.8070   6.5540   2.9110 -0.3370000 4.043000 
1 1 1   37   32   32 o   9.6660   2.2790   10.840   3.1800   8.4960   3.2660 2.340000 4.559000 
1 1 1   37   32   33 o   12.700   2.1340   13.780   2.7840   11.610   3.2350 2.173000 4.268000 
1 1 1   37   32   34 o   8.5430   2.2670   8.2490   3.1740   8.8360   3.2370 -0.5865000 4.533000 
1 1 1   37   32   35 o   8.3350   2.1500   10.550   3.2780   6.1170   2.7830 4.437000 4.300000 
1 1 1   37   33    0 o   16.490   2.4670   16.490   2.4670   16.490   2.4670 0.000000 0.000000 
1 1 1   37   33    1 o   12.470   2.2540   14.140   2.9700   10.790   3.3910 3.347000 4.508000 
1 1 1   37   33    2 o   9.6470   2.3640   8.1360   3.3530   11.160   3.3320 -3.021000 4.728000 
1 1 1   37   33    3 o   33.090   0.9327   32.280   1.3850   33.900   1.2500 -1.615000 1.865000 
1 1 1   37   33    4 o   8.6990   2.3080   7.7970   3.1950   9.6000   3.3320 -1.803000 4.616000 
1 1 1   37   33    5 o   33.510   0.9000   33.390   1.3110   33.620   1.2340 -0.2291000 1.800000 
1 1 1   37   33    6 o   24.830   1.1950   25.410   1.6650   24.250   1.7160 1.154000 2.391000 
1 1 1   37   33    7 o   8.1020   2.2630   8.8260   3.3280   7.3780   3.0680 1.449000 4.527000 
1 1 1   37   33    8 o   13.960   2.1010   11.250   3.2940   16.670   2.6080 -5.415000 4.202000 
1 1 1   37   33    9 o   31.520   0.9424   32.390   1.3160   30.640   1.3490 1.750000 1.885000 
1 1 1   37   33   10 o   40.780   0.7538   41.350   1.0370   40.220   1.0940 1.131000 1.508000 
1 1 1   37   33   11 o   33.570   0.8437   34.880   1.1440   32.270   1.2400 2.613000 1.687000 
1 1 1   37   33   12 o   25.250   1.1380   26.300   1.5140   24.200   1.7000 2.102000 2.277000 
1 1 1   37   33   13 o   24.520   1.2610   22.550   1.7810   26.480   1.7860 -3.932000 2.522000 
1 1 1   37   33   14 o   17.900   1.7940   16.450   2.9010   19.360   2.1120 -2.911000 3.588000 
1 1 1   37   33   15 o   24.440   1.1500   23.480   1.6290   25.400   1.6250 -1.920000 2.301000 
1 1 1   37   33   16 o   22.400   1.1800   22.160   1.6980   22.630   1.6390 -0.4676000 2.360000 
1 1 1   37   33   17 o   11.080   2.2830   10.570   3.3290   11.600   3.1250 -1.033000 4.566000 
1 1 1   37   33   18 o   7.8190   2.2650   8.4040   3.2740   7.2340   3.1320 1.170000 4.531000 
1 1 1   37   33   19 o   24.940   1.1940   25.940   1.5960   23.940   1.7770 2.006000 2.389000 
1 1 1   37   33   20 o   37.740   0.9890   39.420   1.1750   36.060   1.5920 3.357000 1.978000 
1 1 1   37   33   21 o   6.0740   1.9720   4.9110   2.3850   7.2360   3.1410 -2.325000 3.944000 
1 1 1   37   33   22 o   22.070   1.1880   20.840   1.7090   23.300   1.6510 -2.463000 2.376000 
1 1 1   37   33   23 o   16.910   1.6040   18.350   2.1290   15.460   2.4010 2.888000 3.209000 
1 1 1   37   33   24 o   23.770   1.0930   23.910   1.5330   23.630   1.5580 0.2835000 2.186000 
1 1 1   37   33   25 o   9.9650   2.2300   7.8730   3.1610   12.060   3.1460 -4.183000 4.459000 
1 1 1   37   33   26 o   10.520   2.2040   12.680   3.0650   8.3500   3.1680 4.334000 4.408000 
1 1 1   37   33   27 o   11.100   2.3830   8.7770   3.4420   13.430   3.2980 -4.650000 4.767000 
1 1 1   37   33   28 f   13.160   2.4480   15.360   2.6400   10.960   4.1230 4.394000 4.896000 
1 1 1   37   33   29 o   6.7770   2.1200   8.9700   3.5850   4.5840   2.2630 4.386000 4.240000 
1 1 1   37   33   30 o   20.330   1.3390   20.980   1.8470   19.680   1.9380 1.305000 2.678000 
1 1 1   37   33   31 o   8.6780   2.2840   8.4430   3.2050   8.9130   3.2550 -0.4691000 4.568000 
1 1 1   37   33   32 o   15.180   1.8270   16.190   2.4130   14.180   2.7430 2.017000 3.653000 
1 1 1   37   33   33 o   15.340   1.8130   15.890   2.4520   14.780   2.6710 1.112000 3.625000 
1 1 1   37   33   34 o   13.930   2.0650   13.310   3.0280   14.550   2.8090 -1.240000 4.130000 
1 1 1   37   34    0 o   14.650   3.0410   14.650   3.0410   14.650   3.0410 0.000000 0.000000 
1 1 1   37   34    1 o   8.3570   2.2430   6.3800   2.9060   10.330   3.4170 -3.955000 4.486000 
1 1 1   37   34    2 o   13.150   2.2450   12.230   3.2940   14.070   3.0490 -1.838000 4.489000 
1 1 1   37   34    3 f   19.830   1.5090   20.310   2.0880   19.350   2.1780 0.9572000 3.018000 
1 1 1   37   34    4 o   29.370   1.0030   30.010   1.4020   28.730   1.4360 1.278000 2.007000 
1 1 1   37   34    5 o   43.870   0.7171   44.780   0.9974   42.950   1.0310 1.835000 1.434000 
1 1 1   37   34    6 o   25.990   1.1420   27.460   1.5020   24.520   1.7200 2.938000 2.284000 
1 1 1   37   34    7 o   27.420   1.1030   26.820   1.6350   28.020   1.4800 -1.196000 2.205000 
1 1 1   37   34    8 o   12.650   2.2660   13.120   3.1390   12.190   3.2700 0.9270000 4.532000 
1 1 1   37   34    9 o   48.580   0.7092   48.190   0.9941   48.970   1.0120 -0.7842000 1.418000 
1 1 1   37   34   10 o   27.670   1.1390   28.410   1.4340   26.940   1.7710 1.472000 2.279000 
1 1 1   37   34   11 o   21.720   1.4070   22.270   1.7430   21.170   2.2090 1.097000 2.814000 
1 1 1   37   34   12 o   7.9470   2.2210   8.5350   3.2120   7.3590   3.0690 1.175000 4.443000 
1 1 1   37   34   13 o   12.850   2.0490   11.770   3.1170   13.930   2.6610 -2.162000 4.098000 
1 1 1   37   34   14 o   27.330   1.0340   26.530   1.4550   28.120   1.4700 -1.591000 2.068000 
1 1 1   37   34   15 o   16.090   1.8420   13.650   3.0070   18.530   2.1270 -4.881000 3.683000 
1 1 1   37   34   16 o   11.340   1.9460   6.9090   3.0120   15.780   2.4660 -8.870000 3.892000 
1 1 1   37   34   17 o   7.1280   2.1870   7.0130   2.9870   7.2430   3.1950 -0.2308000 4.374000 
1 1 1   37   34   18 f   23.840   1.6030   22.830   2.3310   24.850   2.1990 -2.021000 3.205000 
1 1 1   37   34   19 o   19.900   1.6100   23.570   1.9760   16.240   2.5440 7.328000 3.221000 
1 1 1   37   34   20 o   32.180   0.8897   32.450   1.2540   31.900   1.2620 0.5562000 1.779000 
1 1 1   37   34   21 o   33.020   0.8235   32.910   1.1450   33.130   1.1840 -0.2183000 1.647000 
1 1 1   37   34   22 o   25.420   1.0850   24.210   1.5980   26.640   1.4680 -2.437000 2.170000 
1 1 1   37   34   23 o   5.4100   1.8010   5.4200   2.5440   5.4000   2.5510 0.2025000E-01 3.603000 
1 1 1   37   34   24 o   6.4810   1.9360   8.5200   3.1830   4.4410   2.2060 4.079000 3.873000 
1 1 1   37   34   25 o   17.550   1.6670   15.650   2.4200   19.450   2.2910 -3.804000 3.333000 
1 1 1   37   34   26 o   16.520   1.8200   18.100   2.5040   14.930   2.6410 3.170000 3.640000 
1 1 1   37   34   27 o   15.480   1.8360   17.060   2.3760   13.890   2.7990 3.170000 3.672000 
1 1 1   37   34   28 o   8.2510   2.1490   6.2000   2.8190   10.300   3.2450 -4.102000 4.298000 
1 1 1   37   34   29 o   20.410   1.3910   21.030   1.8970   19.790   2.0350 1.239000 2.782000 
1 1 1   37   34   30 o   12.970   2.0730   10.610   3.2330   15.320   2.5950 -4.707000 4.146000 
1 1 1   37   34   31 f   18.440   1.4930   19.880   1.9570   17.010   2.2550 2.873000 2.986000 
1 1 1   37   34   32 o   8.6600   2.2290   9.9690   3.2610   7.3510   3.0380 2.618000 4.457000 
1 1 1   37   35    0 o   21.320   1.9710   21.320   1.9710   21.320   1.9710 0.000000 0.000000 
1 1 1   37   35    1 o   21.630   1.3400   22.220   1.8240   21.050   1.9630 1.177000 2.680000 
1 1 1   37   35    2 o   20.560   1.4560   23.540   1.8950   17.570   2.2110 5.978000 2.912000 
1 1 1   37   35    3 o   17.550   1.7100   16.350   2.6800   18.750   2.1260 -2.399000 3.421000 
1 1 1   37   35    4 o   33.550   0.9342   33.090   1.2470   34.010   1.3920 -0.9202000 1.868000 
1 1 1   37   35    5 o   33.150   0.9296   32.130   1.2900   34.170   1.3390 -2.035000 1.859000 
1 1 1   37   35    6 o   27.220   1.0750   27.000   1.5260   27.440   1.5140 -0.4430000 2.149000 
1 1 1   37   35    7 f   19.370   1.4690   18.990   2.0930   19.760   2.0620 -0.7704000 2.938000 
1 1 1   37   35    8 o   20.810   1.3940   21.240   1.9370   20.380   2.0040 0.8625000 2.787000 
1 1 1   37   35    9 o   20.460   1.4060   21.670   1.8530   19.250   2.1140 2.418000 2.812000 
1 1 1   37   35   10 o   35.630   0.8228   35.420   1.1510   35.840   1.1760 -0.4225000 1.646000 
1 1 1   37   35   11 o   18.760   1.5200   19.910   1.9390   17.610   2.3420 2.303000 3.041000 
1 1 1   37   35   12 o   23.760   1.2280   23.150   1.7810   24.370   1.6910 -1.228000 2.456000 
1 1 1   37   35   13 o   25.960   1.1040   26.610   1.5040   25.310   1.6170 1.294000 2.208000 
1 1 1   37   35   14 o   9.8150   2.3520   9.1010   3.3930   10.530   3.2590 -1.427000 4.705000 
1 1 1   37   35   15 o   26.390   1.0480   28.730   1.3770   24.040   1.5810 4.693000 2.097000 
1 1 1   37   35   16 o   11.190   2.1650   7.0000   2.9430   15.380   3.1750 -8.378000 4.329000 
1 1 1   37   35   17 o   6.9730   2.0840   8.4350   3.2030   5.5120   2.6670 2.923000 4.168000 
1 1 1   37   35   18 o   7.3040   2.1510   6.9830   2.9770   7.6250   3.1070 -0.6418000 4.303000 
1 1 1   37   35   19 f   35.430   0.8063   35.280   1.1210   35.580   1.1590 -0.2960000 1.613000 
1 1 1   37   35   20 o   19.590   1.4000   20.000   1.8890   19.170   2.0670 0.8311000 2.800000 
1 1 1   37   35   21 f   27.760   0.9704   28.330   1.3950   27.190   1.3490 1.147000 1.941000 
1 1 1   37   35   22 o   26.700   1.1730   27.940   1.7600   25.460   1.5520 2.477000 2.346000 
1 1 1   37   35   23 o   28.430   1.1790   23.750   1.9990   33.120   1.2520 -9.371000 2.358000 
1 1 1   37   35   24 o   5.4130   1.8090   4.6210   2.2700   6.2040   2.8160 -1.584000 3.617000 
1 1 1   37   35   25 o   9.3180   2.3620   9.9280   3.2460   8.7090   3.4330 1.218000 4.725000 
1 1 1   37   35   26 o   8.1860   2.1880   9.3200   3.1590   7.0520   3.0270 2.268000 4.375000 
1 1 1   37   35   27 o   8.5020   2.1500   6.4580   2.8500   10.550   3.2190 -4.088000 4.300000 
1 1 1   37   35   28 o   11.940   2.1960   11.980   3.1720   11.890   3.0370 0.8319000E-01 4.392000 
1 1 1   37   35   29 o   6.9800   2.0940   6.9760   2.9620   6.9850   2.9600 -0.9019000E-02 4.188000 
1 1 1   37   35   30 o   15.560   1.8040   14.910   2.6450   16.220   2.4540 -1.310000 3.608000 
1 1 1   37   35   31 o   15.510   1.8250   15.500   2.6090   15.520   2.5510 -0.2321000E-01 3.649000 
1 1 1   37   36    0 f   15.440   2.8050   15.440   2.8050   15.440   2.8050 0.000000 0.000000 
1 1 1   37   36    1 o   29.550   0.9907   30.630   1.3980   28.460   1.4040 2.163000 1.981000 
1 1 1   37   36    2 o   15.780   1.8010   15.710   2.5800   15.840   2.5130 -0.1329000 3.602000 
1 1 1   37   36    3 o   24.670   1.1560   25.010   1.6130   24.330   1.6560 0.6818000 2.312000 
1 1 1   37   36    4 o   18.670   1.5120   18.100   2.2330   19.250   2.0400 -1.150000 3.024000 
1 1 1   37   36    5 o   33.500   0.8973   33.890   1.2940   33.100   1.2440 0.7883000 1.795000 
1 1 1   37   36    6 o   38.950   0.7790   39.260   1.0820   38.640   1.1210 0.6155000 1.558000 
1 1 1   37   36    7 o   43.190   0.7460   43.360   1.0790   43.030   1.0310 0.3303000 1.492000 
1 1 1   37   36    8 o   29.470   0.9881   29.470   1.3910   29.470   1.4040 -0.2403000E-03 1.976000 
1 1 1   37   36    9 o   19.560   1.7020   17.250   2.4910   21.870   2.3210 -4.620000 3.404000 
1 1 1   37   36   10 o   12.260   2.2900   14.240   3.0650   10.270   3.4040 3.970000 4.580000 
1 1 1   37   36   11 o   13.190   2.4610   15.570   3.1070   10.810   3.8160 4.760000 4.921000 
1 1 1   37   36   12 o   9.2080   2.4240   7.2090   3.2310   11.210   3.6150 -3.998000 4.849000 
1 1 1   37   36   13 o   19.540   1.9750   23.250   1.8320   15.820   3.4990 7.431000 3.949000 
1 1 1   37   36   14 o   10.210   2.3180   10.160   3.2670   10.260   3.2900 -0.9868000E-01 4.637000 
1 1 1   37   36   15 o   9.9250   2.2540   8.6930   3.2020   11.160   3.1720 -2.466000 4.507000 
1 1 1   37   36   16 o   17.790   1.4860   17.420   2.1140   18.170   2.0900 -0.7470000 2.973000 
1 1 1   37   36   17 o   6.7920   2.0830   5.9880   2.7430   7.5970   3.1340 -1.610000 4.165000 
1 1 1   37   36   18 o   24.270   1.1250   25.530   1.5030   23.010   1.6750 2.516000 2.250000 
1 1 1   37   36   19 o   33.630   0.9237   31.260   1.3620   36.000   1.2490 -4.744000 1.847000 
1 1 1   37   36   20 o   19.770   1.5500   19.340   2.2340   20.200   2.1490 -0.8607000 3.100000 
1 1 1   37   36   21 o   15.060   2.2950   14.460   3.2810   15.650   3.2100 -1.185000 4.590000 
1 1 1   37   36   22 f   15.410   2.1050   14.570   2.7950   16.240   3.1480 -1.669000 4.210000 
1 1 1   37   36   23 o   16.860   1.7880   12.160   3.1280   21.570   1.7340 -9.417000 3.577000 
1 1 1   37   36   24 o   10.830   2.2830   11.990   3.0930   9.6750   3.3600 2.312000 4.567000 
1 1 1   37   36   25 o   10.390   2.2690   10.180   3.2280   10.590   3.1900 -0.4032000 4.538000 
1 1 1   37   36   26 o   8.6620   2.1390   6.7110   2.8940   10.610   3.1500 -3.902000 4.277000 
1 1 1   37   36   27 o   7.5000   2.1290   6.4640   2.8340   8.5360   3.1780 -2.073000 4.258000 
1 1 1   37   36   28 o   5.9160   1.9040   6.6950   2.9040   5.1380   2.4630 1.557000 3.808000 
1 1 1   37   36   29 o   12.370   2.1650   12.350   3.1000   12.390   3.0220 -0.4388000E-01 4.330000 
1 1 1   37   36   30 o   8.0480   2.2720   6.1170   2.8420   9.9780   3.5450 -3.861000 4.543000 
1 1 1   37   37    0 o   7.5240   3.3540   7.5240   3.3540   7.5240   3.3540 0.000000 0.000000 
1 1 1   37   37    1 f   5.4300   2.5850   5.4300   2.5850   5.4300   2.5850 0.000000 0.000000 
1 1 1   37   37    2 o   13.640   3.0280   13.640   3.0280   13.640   3.0280 0.000000 0.000000 
1 1 1   37   37    3 o   24.020   1.6610   24.020   1.6610   24.020   1.6610 0.000000 0.000000 
1 1 1   37   37    4 o   14.380   3.3160   14.380   3.3160   14.380   3.3160 0.000000 0.000000 
1 1 1   37   37    5 o   19.040   2.6170   19.040   2.6170   19.040   2.6170 0.000000 0.000000 
1 1 1   37   37    6 o   8.1590   3.4000   8.1590   3.4000   8.1590   3.4000 0.000000 0.000000 
1 1 1   37   37    7 o   22.570   2.1890   22.570   2.1890   22.570   2.1890 0.000000 0.000000 
1 1 1   37   37    8 o   21.710   1.7740   21.710   1.7740   21.710   1.7740 0.000000 0.000000 
1 1 1   37   37    9 o   8.3470   3.2840   8.3470   3.2840   8.3470   3.2840 0.000000 0.000000 
1 1 1   37   37   10 o   12.690   2.9880   12.690   2.9880   12.690   2.9880 0.000000 0.000000 
1 1 1   37   37   11 o   5.4920   2.6110   5.4920   2.6110   5.4920   2.6110 0.000000 0.000000 
1 1 1   37   37   12 o   7.1900   3.0320   7.1900   3.0320   7.1900   3.0320 0.000000 0.000000 
1 1 1   37   37   13 o   27.190   1.4260   27.190   1.4260   27.190   1.4260 0.000000 0.000000 
1 1 1   37   37   14 o   12.200   3.1410   12.200   3.1410   12.200   3.1410 0.000000 0.000000 
1 1 1   37   37   15 o   7.9000   3.1270   7.9000   3.1270   7.9000   3.1270 0.000000 0.000000 
1 1 1   37   37   16 o   17.400   2.1760   17.400   2.1760   17.400   2.1760 0.000000 0.000000 
1 1 1   37   37   17 o   10.360   3.2890   10.360   3.2890   10.360   3.2890 0.000000 0.000000 
1 1 1   37   37   18 o   21.660   2.1720   21.660   2.1720   21.660   2.1720 0.000000 0.000000 
1 1 1   37   37   19 o   9.9500   3.8230   9.9500   3.8230   9.9500   3.8230 0.000000 0.000000 
1 1 1   37   37   20 o   7.1870   3.2630   7.1870   3.2630   7.1870   3.2630 0.000000 0.000000 
1 1 1   37   37   21 o   17.980   2.2740   17.980   2.2740   17.980   2.2740 0.000000 0.000000 
1 1 1   37   37   22 o   10.380   3.2200   10.380   3.2200   10.380   3.2200 0.000000 0.000000 
1 1 1   37   37   23 o   5.7280   2.6510   5.7280   2.6510   5.7280   2.6510 0.000000 0.000000 
1 1 1   37   37   24 o   9.3230   3.2130   9.3230   3.2130   9.3230   3.2130 0.000000 0.000000 
1 1 1   37   37   25 o   21.400   1.7120   21.400   1.7120   21.400   1.7120 0.000000 0.000000 
1 1 1   37   37   26 o   19.330   1.9080   19.330   1.9080   19.330   1.9080 0.000000 0.000000 
1 1 1   37   37   27 o   6.1460   2.8050   6.1460   2.8050   6.1460   2.8050 0.000000 0.000000 
1 1 1   37   37   28 o   9.3790   3.2070   9.3790   3.2070   9.3790   3.2070 0.000000 0.000000 
1 1 1   38    0    0 o   32.340   1.8120   32.340   1.8120   32.340   1.8120 0.000000 0.000000 
1 1 1   38    0    1 o   66.670   0.9010   66.670   0.9010   66.670   0.9010 0.000000 0.000000 
1 1 1   38    0    2 o   7.9500   3.1430   7.9500   3.1430   7.9500   3.1430 0.000000 0.000000 
1 1 1   38    0    3 o   66.920   0.7894   66.920   0.7894   66.920   0.7894 0.000000 0.000000 
1 1 1   38    0    4 o   71.480   0.7610   71.480   0.7610   71.480   0.7610 0.000000 0.000000 
1 1 1   38    0    5 o   5.4800   2.6080   5.4800   2.6080   5.4800   2.6080 0.000000 0.000000 
1 1 1   38    0    6 o   20.420   1.9260   20.420   1.9260   20.420   1.9260 0.000000 0.000000 
1 1 1   38    0    7 o   49.960   1.2970   49.960   1.2970   49.960   1.2970 0.000000 0.000000 
1 1 1   38    0    8 o  105.600   0.8256  105.600   0.8256  105.600   0.8256 0.000000 0.000000 
1 1 1   38    0    9 o   52.440   0.8608   52.440   0.8608   52.440   0.8608 0.000000 0.000000 
1 1 1   38    0   10 o  109.700   0.8375  109.700   0.8375  109.700   0.8375 0.000000 0.000000 
1 1 1   38    0   11 o   7.9740   3.1340   7.9740   3.1340   7.9740   3.1340 0.000000 0.000000 
1 1 1   38    0   12 o   7.7420   3.1060   7.7420   3.1060   7.7420   3.1060 0.000000 0.000000 
1 1 1   38    0   13 o   40.570   1.0100   40.570   1.0100   40.570   1.0100 0.000000 0.000000 
1 1 1   38    0   14 o   29.320   1.3720   29.320   1.3720   29.320   1.3720 0.000000 0.000000 
1 1 1   38    0   15 o   58.880   0.7999   58.880   0.7999   58.880   0.7999 0.000000 0.000000 
1 1 1   38    0   16 o   62.010   0.7803   62.010   0.7803   62.010   0.7803 0.000000 0.000000 
1 1 1   38    0   17 o   32.890   1.1330   32.890   1.1330   32.890   1.1330 0.000000 0.000000 
1 1 1   38    0   18 o   43.760   0.9545   43.760   0.9545   43.760   0.9545 0.000000 0.000000 
1 1 1   38    0   19 o   15.040   2.5030   15.040   2.5030   15.040   2.5030 0.000000 0.000000 
1 1 1   38    0   20 o   17.210   2.2730   17.210   2.2730   17.210   2.2730 0.000000 0.000000 
1 1 1   38    0   21 o   15.200   2.5440   15.200   2.5440   15.200   2.5440 0.000000 0.000000 
1 1 1   38    0   22 o   23.730   1.6070   23.730   1.6070   23.730   1.6070 0.000000 0.000000 
1 1 1   38    0   23 o  130.400   0.9328  130.400   0.9328  130.400   0.9328 0.000000 0.000000 
1 1 1   38    0   24 o   49.510   0.8951   49.510   0.8951   49.510   0.8951 0.000000 0.000000 
1 1 1   38    0   25 o   14.770   2.8210   14.770   2.8210   14.770   2.8210 0.000000 0.000000 
1 1 1   38    0   26 o   40.020   1.0360   40.020   1.0360   40.020   1.0360 0.000000 0.000000 
1 1 1   38    0   27 o   5.9420   2.7440   5.9420   2.7440   5.9420   2.7440 0.000000 0.000000 
1 1 1   38    0   28 f   28.230   1.4530   28.230   1.4530   28.230   1.4530 0.000000 0.000000 
1 1 1   38    0   29 o   16.950   2.4080   16.950   2.4080   16.950   2.4080 0.000000 0.000000 
1 1 1   38    0   30 o   31.300   1.3450   31.300   1.3450   31.300   1.3450 0.000000 0.000000 
1 1 1   38    0   31 o   5.6990   2.6850   5.6990   2.6850   5.6990   2.6850 0.000000 0.000000 
1 1 1   38    0   32 o   6.3720   2.8760   6.3720   2.8760   6.3720   2.8760 0.000000 0.000000 
1 1 1   38    0   33 o   12.600   3.4720   12.600   3.4720   12.600   3.4720 0.000000 0.000000 
1 1 1   38    0   34 o   5.8050   2.7590   5.8050   2.7590   5.8050   2.7590 0.000000 0.000000 
1 1 1   38    0   35 o   52.950   0.8455   52.950   0.8455   52.950   0.8455 0.000000 0.000000 
1 1 1   38    0   36 o   26.440   1.4780   26.440   1.4780   26.440   1.4780 0.000000 0.000000 
1 1 1   38    0   37 o   34.430   1.1320   34.430   1.1320   34.430   1.1320 0.000000 0.000000 
1 1 1   38    0   38 f   18.420   2.0720   18.420   2.0720   18.420   2.0720 0.000000 0.000000 
1 1 1   38    0   39 f   9.2790   3.2460   9.2790   3.2460   9.2790   3.2460 0.000000 0.000000 
1 1 1   38    0   40 o   8.2050   3.1830   8.2050   3.1830   8.2050   3.1830 0.000000 0.000000 
1 1 1   38    0   41 o   13.560   3.0530   13.560   3.0530   13.560   3.0530 0.000000 0.000000 
1 1 1   38    0   42 o   9.6770   3.2460   9.6770   3.2460   9.6770   3.2460 0.000000 0.000000 
1 1 1   38    0   43 o   26.190   1.4590   26.190   1.4590   26.190   1.4590 0.000000 0.000000 
1 1 1   38    0   44 o   30.500   1.2230   30.500   1.2230   30.500   1.2230 0.000000 0.000000 
1 1 1   38    0   45 o   31.580   2.0000   31.580   2.0000   31.580   2.0000 0.000000 0.000000 
1 1 1   38    0   46 o   4.9850   2.4090   4.9850   2.4090   4.9850   2.4090 0.000000 0.000000 
1 1 1   38    0   47 o   6.8980   2.9360   6.8980   2.9360   6.8980   2.9360 0.000000 0.000000 
1 1 1   38    0   48 o   16.290   2.2160   16.290   2.2160   16.290   2.2160 0.000000 0.000000 
1 1 1   38    0   49 o   11.710   2.9410   11.710   2.9410   11.710   2.9410 0.000000 0.000000 
1 1 1   38    1    0 o   45.180   0.9880   45.180   0.9880   45.180   0.9880 0.000000 0.000000 
1 1 1   38    1    1 o   84.730   0.5484   85.220   0.7758   84.230   0.7753 0.9929000 1.097000 
1 1 1   38    1    2 f   7.9560   2.1970   6.8500   2.9710   9.0630   3.2380 -2.214000 4.394000 
1 1 1   38    1    3 o   88.980   0.5561   89.020   0.7865   88.930   0.7864 0.9387000E-01 1.112000 
1 1 1   38    1    4 o   44.690   0.6640   43.690   0.9527   45.680   0.9251 -1.985000 1.328000 
1 1 1   38    1    5 o   78.210   0.5504   78.610   0.7745   77.810   0.7823 0.8065000 1.101000 
1 1 1   38    1    6 o   33.970   0.9051   33.430   1.2080   34.510   1.3480 -1.079000 1.810000 
1 1 1   38    1    7 o   29.950   1.1160   28.280   1.6600   31.620   1.4930 -3.340000 2.233000 
1 1 1   38    1    8 o  102.700   0.5775  103.100   0.8187  102.200   0.8148 0.9462000 1.155000 
1 1 1   38    1    9 o   22.730   1.2840   21.980   1.7120   23.480   1.9140 -1.495000 2.568000 
1 1 1   38    1   10 o   55.950   0.5807   55.210   0.8263   56.690   0.8163 -1.474000 1.161000 
1 1 1   38    1   11 o   60.730   0.5633   61.040   0.7939   60.410   0.7993 0.6361000 1.127000 
1 1 1   38    1   12 o   11.230   2.2260   10.750   3.2160   11.710   3.0800 -0.9551000 4.453000 
1 1 1   38    1   13 o   58.390   0.5722   59.150   0.8058   57.630   0.8127 1.516000 1.144000 
1 1 1   38    1   14 o   23.750   1.1660   22.910   1.6810   24.590   1.6170 -1.679000 2.332000 
1 1 1   38    1   15 o   49.690   0.6771   50.070   1.0420   49.300   0.8650 0.7696000 1.354000 
1 1 1   38    1   16 o   16.090   1.7870   20.160   1.9080   12.010   3.0220 8.152000 3.574000 
1 1 1   38    1   17 o   45.780   0.6495   45.550   0.9526   46.010   0.8831 -0.4659000 1.299000 
1 1 1   38    1   18 o   23.850   1.1390   24.050   1.6090   23.650   1.6110 0.3909000 2.277000 
1 1 1   38    1   19 o   42.480   0.6807   41.550   0.9919   43.400   0.9325 -1.848000 1.361000 
1 1 1   38    1   20 o   65.220   0.5542   64.710   0.7825   65.730   0.7850 -1.024000 1.108000 
1 1 1   38    1   21 o   26.190   1.0460   27.230   1.3890   25.160   1.5640 2.079000 2.092000 
1 1 1   38    1   22 o   44.730   0.6657   44.840   0.9335   44.630   0.9493 0.2093000 1.331000 
1 1 1   38    1   23 o   79.480   0.5467   79.530   0.7724   79.420   0.7739 0.1125000 1.093000 
1 1 1   38    1   24 o   40.480   0.7198   40.620   1.0160   40.330   1.0200 0.2946000 1.440000 
1 1 1   38    1   25 o   44.500   0.6971   43.670   1.0030   45.320   0.9687 -1.644000 1.394000 
1 1 1   38    1   26 o   54.620   0.6085   54.730   0.8617   54.510   0.8593 0.2111000 1.217000 
1 1 1   38    1   27 o   33.650   0.8673   33.540   1.2410   33.760   1.2120 -0.2136000 1.735000 
1 1 1   38    1   28 o   25.750   1.0850   25.100   1.5270   26.410   1.5430 -1.308000 2.171000 
1 1 1   38    1   29 o   21.530   1.3230   20.110   1.9840   22.940   1.7510 -2.833000 2.646000 
1 1 1   38    1   30 o   13.660   2.1140   12.450   3.1700   14.860   2.7970 -2.411000 4.227000 
1 1 1   38    1   31 o   21.900   1.3500   20.250   2.0810   23.540   1.7200 -3.285000 2.700000 
1 1 1   38    1   32 o   12.490   2.1340   9.6350   3.3200   15.340   2.6820 -5.704000 4.268000 
1 1 1   38    1   33 o   36.660   0.9350   36.730   1.3080   36.600   1.3360 0.1334000 1.870000 
1 1 1   38    1   34 f   17.750   1.6410   15.560   2.6070   19.950   1.9930 -4.387000 3.282000 
1 1 1   38    1   35 o   40.090   0.7223   40.030   1.0160   40.150   1.0270 -0.1148000 1.445000 
1 1 1   38    1   36 o   16.920   1.6010   18.890   1.9550   14.960   2.5350 3.931000 3.201000 
1 1 1   38    1   37 o   37.780   0.7471   37.820   1.0430   37.750   1.0700 0.6300000E-01 1.494000 
1 1 1   38    1   38 o   54.270   0.6383   55.080   0.8358   53.460   0.9650 1.618000 1.277000 
1 1 1   38    1   39 o   11.050   2.2640   10.700   3.2110   11.390   3.1920 -0.6930000 4.527000 
1 1 1   38    1   40 o   25.440   1.0690   24.750   1.5590   26.140   1.4620 -1.389000 2.137000 
1 1 1   38    1   41 o   13.370   1.9760   18.080   2.1370   8.6670   3.3250 9.412000 3.953000 
1 1 1   38    1   42 o   27.730   0.9862   27.520   1.4100   27.940   1.3790 -0.4183000 1.972000 
1 1 1   38    1   43 o   23.560   1.1390   24.130   1.5740   22.980   1.6460 1.154000 2.278000 
1 1 1   38    1   44 o   46.580   0.6301   46.000   0.8993   47.160   0.8828 -1.159000 1.260000 
1 1 1   38    1   45 o   30.230   1.1030   29.440   1.5900   31.030   1.5300 -1.586000 2.207000 
1 1 1   38    1   46 o   14.420   1.8650   12.970   2.8510   15.870   2.4050 -2.896000 3.729000 
1 1 1   38    1   47 o   8.3490   2.1810   7.1710   2.9840   9.5270   3.1830 -2.356000 4.363000 
1 1 1   38    1   48 o   15.920   1.6090   15.690   2.3260   16.140   2.2230 -0.4520000 3.217000 
1 1 1   38    1   49 o   10.800   2.1680   10.530   3.0960   11.070   3.0350 -0.5464000 4.336000 
1 1 1   38    2    0 o   59.140   0.8232   59.140   0.8232   59.140   0.8232 0.000000 0.000000 
1 1 1   38    2    1 o   52.780   0.6074   52.630   0.8591   52.920   0.8589 -0.2905000 1.215000 
1 1 1   38    2    2 o   40.340   0.7240   41.010   1.0190   39.670   1.0290 1.346000 1.448000 
1 1 1   38    2    3 o   38.400   0.7556   37.270   1.1040   39.530   1.0320 -2.252000 1.511000 
1 1 1   38    2    4 o   20.920   1.2820   22.050   1.7110   19.780   1.9100 2.273000 2.565000 
1 1 1   38    2    5 o   66.010   0.5632   66.420   0.7889   65.600   0.8041 0.8219000 1.126000 
1 1 1   38    2    6 o   49.670   0.7146   48.530   1.0090   50.820   1.0120 -2.288000 1.429000 
1 1 1   38    2    7 o   49.240   0.6320   48.720   0.8791   49.760   0.9081 -1.031000 1.264000 
1 1 1   38    2    8 o   33.120   0.8497   32.150   1.2230   34.090   1.1800 -1.944000 1.699000 
1 1 1   38    2    9 o   30.960   0.8839   31.300   1.2200   30.630   1.2790 0.6729000 1.768000 
1 1 1   38    2   10 o   66.160   0.5457   65.920   0.7728   66.390   0.7708 -0.4729000 1.091000 
1 1 1   38    2   11 o   76.850   0.5394   76.750   0.7611   76.960   0.7645 -0.2062000 1.079000 
1 1 1   38    2   12 o   63.890   0.5551   63.590   0.7951   64.180   0.7747 -0.5856000 1.110000 
1 1 1   38    2   13 f   76.220   0.5382   76.120   0.7613   76.320   0.7611 -0.2001000 1.076000 
1 1 1   38    2   14 f   23.650   1.1610   24.820   1.4940   22.470   1.7780 2.346000 2.323000 
1 1 1   38    2   15 o   78.630   0.5364   78.780   0.7629   78.470   0.7542 0.3118000 1.073000 
1 1 1   38    2   16 o   45.800   0.6566   46.670   0.9360   44.930   0.9210 1.735000 1.313000 
1 1 1   38    2   17 f   58.870   0.5660   58.970   0.8199   58.760   0.7803 0.2090000 1.132000 
1 1 1   38    2   18 o   42.720   0.6781   42.350   0.9599   43.100   0.9581 -0.7459000 1.356000 
1 1 1   38    2   19 o   36.060   0.7695   36.540   1.0890   35.570   1.0870 0.9661000 1.539000 
1 1 1   38    2   20 o   35.300   0.7904   35.410   1.0890   35.200   1.1460 0.2055000 1.581000 
1 1 1   38    2   21 o   32.010   0.8613   31.320   1.2510   32.700   1.1840 -1.383000 1.723000 
1 1 1   38    2   22 o   27.290   1.0330   26.870   1.4740   27.710   1.4470 -0.8405000 2.066000 
1 1 1   38    2   23 o   13.900   2.0050   13.390   2.9000   14.410   2.7690 -1.022000 4.010000 
1 1 1   38    2   24 o   11.590   2.2410   11.970   3.0810   11.200   3.2540 0.7763000 4.481000 
1 1 1   38    2   25 o   63.530   0.5707   63.210   0.8082   63.850   0.8061 -0.6456000 1.141000 
1 1 1   38    2   26 o   51.790   0.6404   51.730   0.9004   51.850   0.9110 -0.1162000 1.281000 
1 1 1   38    2   27 o   34.050   0.8697   32.870   1.2860   35.230   1.1720 -2.357000 1.739000 
1 1 1   38    2   28 o   30.510   1.0340   28.510   1.6410   32.500   1.2580 -3.999000 2.068000 
1 1 1   38    2   29 o   19.830   1.4420   18.910   2.1510   20.760   1.9210 -1.849000 2.884000 
1 1 1   38    2   30 o   14.130   2.0340   16.320   2.4240   11.930   3.2670 4.389000 4.068000 
1 1 1   38    2   31 f   27.110   1.0530   26.560   1.5020   27.670   1.4780 -1.116000 2.107000 
1 1 1   38    2   32 o   31.090   0.9255   31.050   1.2920   31.130   1.3260 -0.8305000E-01 1.851000 
1 1 1   38    2   33 o   39.290   0.7604   39.420   1.0630   39.160   1.0880 0.2626000 1.521000 
1 1 1   38    2   34 o   20.600   1.5190   23.240   1.9300   17.950   2.3450 5.286000 3.037000 
1 1 1   38    2   35 o   34.190   0.8383   33.320   1.2050   35.060   1.1650 -1.739000 1.677000 
1 1 1   38    2   36 o   8.0290   2.1130   10.020   3.2100   6.0370   2.7490 3.985000 4.226000 
1 1 1   38    2   37 f   34.550   0.7990   34.460   1.1060   34.630   1.1530 -0.1678000 1.598000 
1 1 1   38    2   38 o   36.030   0.7792   35.740   1.1080   36.310   1.0960 -0.5658000 1.558000 
1 1 1   38    2   39 o   11.170   2.2700   11.490   3.1780   10.850   3.2420 0.6374000 4.540000 
1 1 1   38    2   40 f   17.070   1.6190   16.180   2.4320   17.960   2.1380 -1.779000 3.239000 
1 1 1   38    2   41 o   19.300   1.4290   19.990   1.9460   18.610   2.0940 1.378000 2.859000 
1 1 1   38    2   42 o   11.580   2.1180   9.6980   3.2040   13.460   2.7700 -3.760000 4.235000 
1 1 1   38    2   43 o   17.250   1.5810   18.620   2.0180   15.890   2.4350 2.735000 3.163000 
1 1 1   38    2   44 o   45.160   0.7004   45.120   0.9140   45.210   1.0610 -0.8497000E-01 1.401000 
1 1 1   38    2   45 o   23.830   1.2920   20.410   1.9270   27.260   1.7230 -6.852000 2.585000 
1 1 1   38    2   46 o   6.2000   1.9640   6.0080   2.7130   6.3910   2.8400 -0.3829000 3.927000 
1 1 1   38    2   47 o   9.9840   2.2450   9.9580   3.1730   10.010   3.1780 -0.5377000E-01 4.491000 
1 1 1   38    2   48 o   8.0320   2.0760   6.1410   2.7460   9.9230   3.1160 -3.782000 4.153000 
1 1 1   38    2   49 o   9.7940   2.0990   11.400   2.9660   8.1870   2.9710 3.214000 4.198000 
1 1 1   38    3    0 o   78.700   0.7659   78.700   0.7659   78.700   0.7659 0.000000 0.000000 
1 1 1   38    3    1 o   16.900   1.6490   17.500   2.2430   16.310   2.4180 1.197000 3.298000 
1 1 1   38    3    2 o   59.060   0.5818   59.210   0.8286   58.920   0.8169 0.2903000 1.164000 
1 1 1   38    3    3 o   91.750   0.5525   91.490   0.7781   92.010   0.7847 -0.5158000 1.105000 
1 1 1   38    3    4 o   19.250   1.4140   20.100   1.9130   18.390   2.0830 1.716000 2.829000 
1 1 1   38    3    5 o   22.590   1.2860   22.590   1.8910   22.580   1.7440 0.1557000E-01 2.573000 
1 1 1   38    3    6 o   53.930   0.6837   54.490   0.9545   53.370   0.9792 1.116000 1.367000 
1 1 1   38    3    7 o   65.300   0.5556   64.370   0.7764   66.240   0.7950 -1.865000 1.111000 
1 1 1   38    3    8 o   26.570   1.0400   25.560   1.5220   27.580   1.4180 -2.013000 2.080000 
1 1 1   38    3    9 o   60.970   0.5560   60.060   0.7873   61.880   0.7854 -1.828000 1.112000 
1 1 1   38    3   10 o   57.910   0.5645   57.800   0.7940   58.010   0.8026 -0.2014000 1.129000 
1 1 1   38    3   11 o   46.460   0.6462   46.120   0.9287   46.790   0.8987 -0.6693000 1.292000 
1 1 1   38    3   12 o   36.560   0.7764   37.790   1.0850   35.340   1.1110 2.457000 1.553000 
1 1 1   38    3   13 o   27.470   0.9911   26.410   1.4390   28.520   1.3630 -2.109000 1.982000 
1 1 1   38    3   14 o   48.250   0.6371   49.230   0.8706   47.260   0.9303 1.975000 1.274000 
1 1 1   38    3   15 o   60.950   0.5556   61.430   0.7948   60.480   0.7767 0.9554000 1.111000 
1 1 1   38    3   16 o   5.1580   1.7350   5.9690   2.7180   4.3460   2.1560 1.623000 3.470000 
1 1 1   38    3   17 o   26.410   1.0120   27.890   1.3710   24.920   1.4880 2.975000 2.024000 
1 1 1   38    3   18 o   55.410   0.5696   55.180   0.7920   55.650   0.8188 -0.4714000 1.139000 
1 1 1   38    3   19 o   6.2240   1.9470   7.3910   3.0360   5.0560   2.4390 2.334000 3.895000 
1 1 1   38    3   20 o   21.660   1.2210   21.410   1.6880   21.910   1.7640 -0.5056000 2.442000 
1 1 1   38    3   21 o   23.270   1.1500   21.740   1.7220   24.790   1.5240 -3.043000 2.300000 
1 1 1   38    3   22 o   58.340   0.5809   58.800   0.8154   57.880   0.8278 0.9218000 1.162000 
1 1 1   38    3   23 o   17.720   1.6020   18.900   2.0970   16.550   2.4240 2.343000 3.205000 
1 1 1   38    3   24 o   57.890   0.5699   57.540   0.8060   58.240   0.8059 -0.7063000 1.140000 
1 1 1   38    3   25 o   27.710   1.0360   28.010   1.4500   27.410   1.4800 0.5964000 2.072000 
1 1 1   38    3   26 o   35.920   0.8411   35.930   1.1840   35.900   1.1950 0.3311000E-01 1.682000 
1 1 1   38    3   27 o   21.890   1.2870   21.480   1.8560   22.290   1.7850 -0.8073000 2.575000 
1 1 1   38    3   28 o   28.890   1.0020   30.080   1.3710   27.690   1.4620 2.390000 2.004000 
1 1 1   38    3   29 o   32.200   0.9005   31.850   1.2860   32.550   1.2610 -0.6993000 1.801000 
1 1 1   38    3   30 o   51.360   0.6423   52.460   0.8908   50.260   0.9254 2.192000 1.285000 
1 1 1   38    3   31 o   23.070   1.2600   23.480   1.7180   22.660   1.8450 0.8172000 2.521000 
1 1 1   38    3   32 o   28.890   0.9953   28.890   1.3800   28.890   1.4350 -0.3826000E-02 1.991000 
1 1 1   38    3   33 o   53.770   0.6209   54.200   0.8683   53.340   0.8877 0.8629000 1.242000 
1 1 1   38    3   34 o   43.200   0.7130   42.460   1.0270   43.940   0.9890 -1.486000 1.426000 
1 1 1   38    3   35 o   40.470   0.7368   41.300   1.0210   39.630   1.0630 1.663000 1.474000 
1 1 1   38    3   36 o   17.830   1.4850   18.500   2.0220   17.160   2.1750 1.346000 2.970000 
1 1 1   38    3   37 f   22.770   1.1450   23.100   1.5880   22.440   1.6490 0.6504000 2.289000 
1 1 1   38    3   38 o   45.610   0.7087   45.740   0.9237   45.480   1.0750 0.2543000 1.417000 
1 1 1   38    3   39 o   19.090   1.4650   21.850   1.7460   16.330   2.3520 5.515000 2.929000 
1 1 1   38    3   40 o   31.240   1.0480   28.800   1.7180   33.690   1.2000 -4.894000 2.096000 
1 1 1   38    3   41 o   29.420   1.1220   29.830   1.6590   29.020   1.5100 0.8100000 2.243000 
1 1 1   38    3   42 o   11.480   2.1500   10.500   3.1690   12.450   2.9060 -1.956000 4.300000 
1 1 1   38    3   43 o   17.110   1.5750   17.430   2.1750   16.790   2.2800 0.6448000 3.151000 
1 1 1   38    3   44 o   22.980   1.1180   23.740   1.4970   22.220   1.6610 1.523000 2.236000 
1 1 1   38    3   45 o   15.220   1.9860   12.220   3.0480   18.210   2.5460 -5.992000 3.972000 
1 1 1   38    3   46 o   7.2050   2.0820   8.0380   3.0440   6.3730   2.8410 1.665000 4.163000 
1 1 1   38    3   47 f   12.410   1.9600   13.770   2.6230   11.050   2.9140 2.726000 3.921000 
1 1 1   38    3   48 o   8.7650   2.1720   8.8590   3.1270   8.6710   3.0160 0.1881000 4.344000 
1 1 1   38    3   49 o   10.330   2.1310   11.000   3.0370   9.6620   2.9900 1.337000 4.262000 
1 1 1   38    4    0 o   67.110   0.7791   67.110   0.7791   67.110   0.7791 0.000000 0.000000 
1 1 1   38    4    1 o   4.6680   1.6250   4.9650   2.4100   4.3720   2.1790 0.5931000 3.250000 
1 1 1   38    4    2 o   54.510   0.6135   55.020   0.8666   54.010   0.8686 1.012000 1.227000 
1 1 1   38    4    3 o   82.350   0.5412   82.410   0.7662   82.290   0.7647 0.1242000 1.082000 
1 1 1   38    4    4 o   44.190   0.7326   43.920   1.1180   44.460   0.9473 -0.5402000 1.465000 
1 1 1   38    4    5 o   50.690   0.7863   52.230   0.9838   49.150   1.2270 3.088000 1.573000 
1 1 1   38    4    6 o   40.570   0.8143   41.400   1.1440   39.740   1.1590 1.657000 1.629000 
1 1 1   38    4    7 o   67.860   0.5419   67.230   0.7626   68.500   0.7701 -1.270000 1.084000 
1 1 1   38    4    8 o   50.400   0.6113   49.840   0.8758   50.960   0.8532 -1.124000 1.223000 
1 1 1   38    4    9 f   70.580   0.5379   70.370   0.7646   70.780   0.7569 -0.4086000 1.076000 
1 1 1   38    4   10 o   49.320   0.6145   49.760   0.8663   48.880   0.8719 0.8786000 1.229000 
1 1 1   38    4   11 o  105.100   0.5810  104.600   0.8236  105.600   0.8198 -1.009000 1.162000 
1 1 1   38    4   12 o   24.670   1.1400   25.890   1.5290   23.450   1.6900 2.440000 2.279000 
1 1 1   38    4   13 o   51.560   0.6162   51.550   0.8652   51.570   0.8775 -0.2512000E-01 1.232000 
1 1 1   38    4   14 o   48.130   0.6334   47.530   0.9042   48.730   0.8873 -1.209000 1.267000 
1 1 1   38    4   15 o   35.570   0.7722   35.580   1.1230   35.560   1.0600 0.2859000E-01 1.544000 
1 1 1   38    4   16 o   18.480   1.4420   17.650   2.1590   19.320   1.9120 -1.670000 2.884000 
1 1 1   38    4   17 o   30.760   0.8934   31.380   1.2250   30.150   1.3010 1.235000 1.787000 
1 1 1   38    4   18 o   56.880   0.5665   57.370   0.7841   56.400   0.8178 0.9701000 1.133000 
1 1 1   38    4   19 o   22.820   1.1750   23.460   1.5920   22.180   1.7280 1.283000 2.350000 
1 1 1   38    4   20 o   55.510   0.5790   56.160   0.8017   54.860   0.8355 1.291000 1.158000 
1 1 1   38    4   21 o   9.7820   2.2350   11.130   3.1040   8.4380   3.2150 2.689000 4.469000 
1 1 1   38    4   22 o   39.470   0.7319   40.120   1.0150   38.810   1.0550 1.303000 1.464000 
1 1 1   38    4   23 o   16.220   1.7450   16.880   2.3000   15.560   2.6240 1.321000 3.489000 
1 1 1   38    4   24 o   35.520   0.7833   34.840   1.0910   36.210   1.1250 -1.370000 1.567000 
1 1 1   38    4   25 o   9.3070   2.2970   8.2740   3.1890   10.340   3.3080 -2.066000 4.595000 
1 1 1   38    4   26 o   44.160   0.7078   43.770   0.9974   44.560   1.0050 -0.7840000 1.416000 
1 1 1   38    4   27 o   31.420   0.9219   31.740   1.3010   31.100   1.3060 0.6445000 1.844000 
1 1 1   38    4   28 o   42.310   0.7406   42.540   1.0440   42.080   1.0510 0.4656000 1.481000 
1 1 1   38    4   29 o   23.810   1.2080   23.110   1.7580   24.510   1.6570 -1.405000 2.416000 
1 1 1   38    4   30 o   22.490   1.2830   22.450   1.8120   22.520   1.8170 -0.7041000E-01 2.566000 
1 1 1   38    4   31 o   51.430   0.6438   51.110   0.8882   51.750   0.9321 -0.6411000 1.288000 
1 1 1   38    4   32 o   25.500   1.1240   27.220   1.4350   23.790   1.7290 3.431000 2.247000 
1 1 1   38    4   33 o   52.460   0.7255   52.280   1.0080   52.650   1.0440 -0.3689000 1.451000 
1 1 1   38    4   34 o   25.290   1.2050   23.170   1.7310   27.420   1.6750 -4.251000 2.409000 
1 1 1   38    4   35 o   31.770   0.8950   32.110   1.2430   31.430   1.2880 0.6806000 1.790000 
1 1 1   38    4   36 o   38.410   0.7293   38.800   1.0140   38.010   1.0480 0.7919000 1.459000 
1 1 1   38    4   37 o   27.320   0.9786   26.640   1.3920   28.000   1.3760 -1.358000 1.957000 
1 1 1   38    4   38 o   30.020   0.9883   29.220   1.3260   30.810   1.4660 -1.593000 1.977000 
1 1 1   38    4   39 o   20.710   1.3960   19.650   2.1850   21.760   1.7390 -2.109000 2.793000 
1 1 1   38    4   40 o   11.110   2.1990   9.0890   3.2720   13.140   2.9370 -4.047000 4.397000 
1 1 1   38    4   41 o   32.790   1.0290   32.460   1.5770   33.120   1.3210 -0.6643000 2.057000 
1 1 1   38    4   42 o   7.8710   2.0480   10.050   3.1400   5.6950   2.6310 4.351000 4.096000 
1 1 1   38    4   43 o   9.6770   2.2020   11.240   3.0860   8.1120   3.1420 3.130000 4.404000 
1 1 1   38    4   44 o   10.200   2.3130   8.9540   3.1940   11.440   3.3460 -2.486000 4.626000 
1 1 1   38    4   45 o   8.9470   2.0150   12.570   3.0650   5.3210   2.6160 7.252000 4.029000 
1 1 1   38    4   46 o   12.480   1.9780   10.420   3.1220   14.540   2.4310 -4.122000 3.957000 
1 1 1   38    4   47 o   6.7090   2.0180   6.6730   2.8640   6.7450   2.8430 -0.7198000E-01 4.036000 
1 1 1   38    4   48 o   8.9900   2.1220   6.5500   2.8540   11.430   3.1410 -4.880000 4.243000 
1 1 1   38    4   49 o   10.390   2.2190   9.6970   3.1270   11.080   3.1500 -1.386000 4.439000 
1 1 1   38    5    0 o   68.810   0.7911   68.810   0.7911   68.810   0.7911 0.000000 0.000000 
1 1 1   38    5    1 o   17.890   1.7000   18.640   2.1270   17.140   2.6530 1.495000 3.400000 
1 1 1   38    5    2 f   40.840   0.7305   41.920   1.0110   39.760   1.0550 2.159000 1.461000 
1 1 1   38    5    3 o   35.180   0.8241   35.300   1.1330   35.060   1.1970 0.2393000 1.648000 
1 1 1   38    5    4 o   45.980   0.7506   45.930   1.0890   46.040   1.0340 -0.1059000 1.501000 
1 1 1   38    5    5 o   52.550   0.5976   52.880   0.8388   52.220   0.8513 0.6622000 1.195000 
1 1 1   38    5    6 o   23.800   1.1590   25.080   1.5670   22.520   1.7080 2.567000 2.318000 
1 1 1   38    5    7 o   71.000   0.5422   70.570   0.7712   71.430   0.7625 -0.8607000 1.084000 
1 1 1   38    5    8 o   54.540   0.5780   54.060   0.8199   55.030   0.8148 -0.9611000 1.156000 
1 1 1   38    5    9 o   26.440   1.0240   26.960   1.4330   25.920   1.4610 1.033000 2.047000 
1 1 1   38    5   10 o   9.9970   2.2710   9.7330   3.2480   10.260   3.1740 -0.5273000 4.541000 
1 1 1   38    5   11 o   69.350   0.5421   67.910   0.7616   70.800   0.7717 -2.892000 1.084000 
1 1 1   38    5   12 o   42.890   0.7677   44.060   0.9774   41.720   1.1840 2.338000 1.535000 
1 1 1   38    5   13 o   44.690   0.6870   45.980   0.9503   43.390   0.9925 2.589000 1.374000 
1 1 1   38    5   14 o   95.150   0.5582   96.170   0.7949   94.140   0.7838 2.029000 1.116000 
1 1 1   38    5   15 o   14.250   1.9590   16.690   2.3430   11.810   3.1390 4.887000 3.917000 
1 1 1   38    5   16 o   23.770   1.1590   21.710   1.7860   25.830   1.4790 -4.116000 2.319000 
1 1 1   38    5   17 o   20.530   1.2990   19.880   1.9290   21.170   1.7410 -1.286000 2.598000 
1 1 1   38    5   18 o   48.750   0.6170   49.910   0.8501   47.580   0.8944 2.334000 1.234000 
1 1 1   38    5   19 o   38.190   0.7365   38.430   1.0360   37.940   1.0480 0.4929000 1.473000 
1 1 1   38    5   20 o   63.360   0.5490   63.350   0.7708   63.370   0.7818 -0.2379000E-01 1.098000 
1 1 1   38    5   21 o   30.720   0.8709   31.000   1.2240   30.440   1.2390 0.5581000 1.742000 
1 1 1   38    5   22 o   27.290   1.0080   27.580   1.4080   26.990   1.4420 0.5900000 2.015000 
1 1 1   38    5   23 o   8.6020   2.2130   10.210   3.2270   6.9900   3.0280 3.223000 4.425000 
1 1 1   38    5   24 o   39.940   0.7249   39.760   1.0110   40.110   1.0390 -0.3470000 1.450000 
1 1 1   38    5   25 o   48.510   0.6465   48.310   0.9074   48.700   0.9210 -0.3911000 1.293000 
1 1 1   38    5   26 o   37.900   0.7741   37.900   1.0710   37.900   1.1180 -0.1575000E-02 1.548000 
1 1 1   38    5   27 o   32.710   0.9051   31.630   1.3130   33.790   1.2470 -2.155000 1.810000 
1 1 1   38    5   28 o   12.720   2.1970   14.750   2.8050   10.690   3.3810 4.061000 4.393000 
1 1 1   38    5   29 o   32.470   0.9081   31.830   1.3030   33.100   1.2650 -1.270000 1.816000 
1 1 1   38    5   30 o   50.320   0.6465   50.460   0.9140   50.180   0.9147 0.2817000 1.293000 
1 1 1   38    5   31 o   32.060   0.9382   32.990   1.2590   31.130   1.3910 1.862000 1.876000 
1 1 1   38    5   32 o   11.010   2.2920   11.590   3.1420   10.440   3.3390 1.157000 4.585000 
1 1 1   38    5   33 o   56.630   0.7647   54.590   1.1840   58.660   0.9683 -4.070000 1.529000 
1 1 1   38    5   34 o   24.030   1.5180   18.980   2.6140   29.080   1.5420 -10.11000 3.035000 
1 1 1   38    5   35 o   12.270   2.2020   12.130   3.1120   12.410   3.1150 -0.2814000 4.403000 
1 1 1   38    5   36 o   52.160   0.6099   52.170   0.8579   52.150   0.8670 0.1201000E-01 1.220000 
1 1 1   38    5   37 o   30.500   0.8922   30.780   1.2290   30.230   1.2940 0.5525000 1.784000 
1 1 1   38    5   38 o   20.880   1.3190   19.520   1.9750   22.250   1.7500 -2.723000 2.639000 
1 1 1   38    5   39 o   18.070   1.7830   19.680   2.1400   16.470   2.8520 3.208000 3.566000 
1 1 1   38    5   40 o   15.180   1.7820   14.300   2.5960   16.060   2.4420 -1.764000 3.564000 
1 1 1   38    5   41 o   19.850   1.3460   19.920   1.9450   19.790   1.8610 0.1245000 2.692000 
1 1 1   38    5   42 o   19.710   1.3050   20.210   1.7750   19.210   1.9150 0.9999000 2.611000 
1 1 1   38    5   43 o   13.820   1.8000   16.310   2.1980   11.330   2.8510 4.982000 3.601000 
1 1 1   38    5   44 f   15.220   1.9050   16.810   2.5240   13.630   2.8540 3.178000 3.810000 
1 1 1   38    5   45 o   17.100   1.5750   16.790   2.2540   17.400   2.2020 -0.6118000 3.151000 
1 1 1   38    5   46 o   5.6020   1.8460   5.3870   2.5290   5.8180   2.6900 -0.4316000 3.692000 
1 1 1   38    5   47 o   9.3710   2.1980   7.6340   3.0120   11.110   3.2010 -3.475000 4.396000 
1 1 1   38    5   48 f   7.4210   2.1370   6.6920   2.8860   8.1500   3.1530 -1.457000 4.274000 
1 1 1   38    5   49 o   7.4630   2.1410   7.3700   2.9900   7.5560   3.0660 -0.1866000 4.282000 
1 1 1   38    6    0 o   36.230   1.1790   36.230   1.1790   36.230   1.1790 0.000000 0.000000 
1 1 1   38    6    1 o   14.450   2.3480   11.620   3.9980   17.290   2.4630 -5.671000 4.696000 
1 1 1   38    6    2 o   50.740   0.7838   52.940   0.9863   48.530   1.2180 4.408000 1.568000 
1 1 1   38    6    3 o   49.740   0.7040   45.600   0.9747   53.870   1.0160 -8.265000 1.408000 
1 1 1   38    6    4 o   41.250   0.8495   39.930   1.2370   42.570   1.1650 -2.635000 1.699000 
1 1 1   38    6    5 o   72.240   0.5552   72.240   0.7872   72.230   0.7831 0.1252000E-01 1.110000 
1 1 1   38    6    6 o   23.270   1.1730   23.440   1.6480   23.110   1.6700 0.3255000 2.346000 
1 1 1   38    6    7 o   49.450   0.6208   49.250   0.8994   49.650   0.8561 -0.4008000 1.242000 
1 1 1   38    6    8 o   14.430   1.8990   11.680   3.1040   17.180   2.1890 -5.500000 3.798000 
1 1 1   38    6    9 o   35.000   0.7941   35.260   1.1210   34.730   1.1250 0.5301000 1.588000 
1 1 1   38    6   10 o   31.820   0.8791   32.030   1.2440   31.610   1.2420 0.4177000 1.758000 
1 1 1   38    6   11 o   16.970   1.6590   17.240   2.3190   16.700   2.3720 0.5460000 3.317000 
1 1 1   38    6   12 o   21.110   1.3170   20.130   1.9330   22.090   1.7900 -1.960000 2.635000 
1 1 1   38    6   13 o   17.250   1.6040   18.910   1.9530   15.580   2.5450 3.332000 3.208000 
1 1 1   38    6   14 o   90.180   0.5531   90.400   0.7866   89.960   0.7777 0.4373000 1.106000 
1 1 1   38    6   15 o   14.880   1.9250   13.070   3.0690   16.690   2.3240 -3.625000 3.850000 
1 1 1   38    6   16 o   31.830   0.8913   31.710   1.2760   31.950   1.2450 -0.2361000 1.783000 
1 1 1   38    6   17 o   31.070   0.8649   32.470   1.1790   29.670   1.2660 2.795000 1.730000 
1 1 1   38    6   18 o   95.660   0.5567   95.830   0.7865   95.490   0.7880 0.3414000 1.113000 
1 1 1   38    6   19 o   35.240   0.7684   36.450   1.0560   34.030   1.1160 2.422000 1.537000 
1 1 1   38    6   20 o   75.860   0.5397   75.910   0.7611   75.810   0.7654 0.9529000E-01 1.079000 
1 1 1   38    6   21 o   56.250   0.5642   56.130   0.7867   56.370   0.8090 -0.2368000 1.128000 
1 1 1   38    6   22 o   19.150   1.4230   19.920   1.9240   18.370   2.0980 1.545000 2.847000 
1 1 1   38    6   23 o   29.680   0.9404   31.150   1.2470   28.220   1.4080 2.936000 1.881000 
1 1 1   38    6   24 o   13.360   2.0330   11.280   3.2120   15.440   2.4930 -4.161000 4.066000 
1 1 1   38    6   25 o   79.540   0.5514   79.920   0.7776   79.170   0.7821 0.7456000 1.103000 
1 1 1   38    6   26 o   85.250   0.5589   85.470   0.7869   85.030   0.7940 0.4373000 1.118000 
1 1 1   38    6   27 o   11.940   2.2210   9.5350   3.3610   14.350   2.9050 -4.814000 4.442000 
1 1 1   38    6   28 o   9.7530   2.3470   8.7820   3.2540   10.720   3.3820 -1.940000 4.693000 
1 1 1   38    6   29 o   49.010   0.6654   49.840   0.9427   48.180   0.9394 1.661000 1.331000 
1 1 1   38    6   30 o   49.330   0.6635   48.090   0.9553   50.560   0.9211 -2.472000 1.327000 
1 1 1   38    6   31 o   15.680   1.9070   17.290   2.3480   14.060   3.0050 3.229000 3.813000 
1 1 1   38    6   32 o   19.760   1.5640   17.980   2.2010   21.550   2.2220 -3.563000 3.128000 
1 1 1   38    6   33 o   51.870   0.7964   50.040   1.2390   53.700   1.0010 -3.659000 1.593000 
1 1 1   38    6   34 o   19.600   1.4400   17.470   2.2530   21.740   1.7930 -4.269000 2.879000 
1 1 1   38    6   35 o   17.920   1.6350   14.640   2.6740   21.190   1.8830 -6.549000 3.271000 
1 1 1   38    6   36 o   19.480   1.4180   16.790   2.2480   22.170   1.7280 -5.383000 2.836000 
1 1 1   38    6   37 o   22.410   1.2080   20.600   1.8140   24.230   1.5960 -3.626000 2.416000 
1 1 1   38    6   38 o   45.490   0.7209   44.720   0.9563   46.260   1.0790 -1.539000 1.442000 
1 1 1   38    6   39 o   24.480   1.1140   24.800   1.5550   24.160   1.5940 0.6487000 2.227000 
1 1 1   38    6   40 o   20.890   1.2690   21.020   1.7540   20.770   1.8330 0.2576000 2.537000 
1 1 1   38    6   41 o   10.420   1.9120   14.300   2.6340   6.5350   2.7720 7.769000 3.824000 
1 1 1   38    6   42 o   18.130   1.3940   17.590   2.1450   18.670   1.7810 -1.078000 2.788000 
1 1 1   38    6   43 o   11.240   1.9960   9.2120   3.1230   13.270   2.4870 -4.053000 3.992000 
1 1 1   38    6   44 o   34.560   0.9020   36.640   1.0610   32.490   1.4590 4.147000 1.804000 
1 1 1   38    6   45 o   14.230   1.9240   14.190   2.7190   14.270   2.7230 -0.8371000E-01 3.848000 
1 1 1   38    6   46 o   8.4160   2.2110   8.1090   3.0650   8.7240   3.1870 -0.6148000 4.422000 
1 1 1   38    6   47 f   18.280   1.4040   17.150   2.0460   19.410   1.9240 -2.257000 2.809000 
1 1 1   38    6   48 o   11.540   2.0850   13.350   2.6600   9.7280   3.2100 3.622000 4.169000 
1 1 1   38    6   49 o   9.5860   2.2210   9.9160   3.0990   9.2570   3.1830 0.6591000 4.442000 
1 1 1   38    7    0 f   6.3080   2.8340   6.3080   2.8340   6.3080   2.8340 0.000000 0.000000 
1 1 1   38    7    1 o   31.410   0.9055   30.440   1.3230   32.380   1.2370 -1.944000 1.811000 
1 1 1   38    7    2 o   18.530   1.5210   17.690   2.2940   19.370   1.9980 -1.681000 3.042000 
1 1 1   38    7    3 o   13.610   2.0130   12.510   3.0650   14.720   2.6100 -2.206000 4.026000 
1 1 1   38    7    4 o   21.940   1.3500   24.170   1.7610   19.710   2.0460 4.463000 2.699000 
1 1 1   38    7    5 o   36.000   0.8189   35.230   1.1960   36.770   1.1180 -1.540000 1.638000 
1 1 1   38    7    6 o   59.030   0.5825   57.970   0.8233   60.080   0.8241 -2.110000 1.165000 
1 1 1   38    7    7 o   44.200   0.6713   43.930   0.9503   44.470   0.9485 -0.5452000 1.343000 
1 1 1   38    7    8 o   42.580   0.7061   43.180   0.9918   41.990   1.0050 1.189000 1.412000 
1 1 1   38    7    9 o   57.410   0.5871   57.610   0.8184   57.210   0.8420 0.4026000 1.174000 
1 1 1   38    7   10 o   55.810   0.5923   55.860   0.8347   55.750   0.8405 0.1130000 1.185000 
1 1 1   38    7   11 o   42.680   0.6838   42.460   0.9835   42.910   0.9503 -0.4470000 1.368000 
1 1 1   38    7   12 o   31.740   0.8881   32.580   1.2390   30.910   1.2720 1.669000 1.776000 
1 1 1   38    7   13 o   36.850   0.8702   36.940   1.2200   36.760   1.2410 0.1818000 1.740000 
1 1 1   38    7   14 o   43.700   0.6918   43.740   0.9741   43.670   0.9825 0.7107000E-01 1.384000 
1 1 1   38    7   15 o   24.020   1.1430   24.050   1.6260   23.990   1.6080 0.5856000E-01 2.287000 
1 1 1   38    7   16 o   29.840   0.9565   28.400   1.3130   31.270   1.3910 -2.867000 1.913000 
1 1 1   38    7   17 o   27.960   1.0490   27.490   1.5770   28.440   1.3840 -0.9498000 2.098000 
1 1 1   38    7   18 o   95.300   0.5526   95.460   0.7786   95.130   0.7843 0.3282000 1.105000 
1 1 1   38    7   19 o   27.850   0.9780   28.690   1.3120   27.010   1.4510 1.687000 1.956000 
1 1 1   38    7   20 o   77.640   0.5344   78.290   0.7565   76.990   0.7550 1.298000 1.069000 
1 1 1   38    7   21 o   49.650   0.6233   50.020   0.8601   49.280   0.9024 0.7381000 1.247000 
1 1 1   38    7   22 o   42.050   0.7066   41.660   1.0070   42.440   0.9910 -0.7811000 1.413000 
1 1 1   38    7   23 o   12.500   2.1320   15.850   2.4840   9.1480   3.4660 6.707000 4.264000 
1 1 1   38    7   24 o   59.460   0.5788   59.210   0.8129   59.720   0.8242 -0.5069000 1.158000 
1 1 1   38    7   25 o   45.470   0.6916   45.420   0.9896   45.520   0.9664 -0.9932000E-01 1.383000 
1 1 1   38    7   26 o   78.190   0.5613   77.940   0.8010   78.430   0.7867 -0.4871000 1.123000 
1 1 1   38    7   27 o   67.810   0.5734   68.220   0.8152   67.410   0.8065 0.8037000 1.147000 
1 1 1   38    7   28 o   26.500   1.1090   27.110   1.5410   25.890   1.5960 1.218000 2.219000 
1 1 1   38    7   29 o   39.500   0.7822   39.660   1.1250   39.330   1.0870 0.3238000 1.564000 
1 1 1   38    7   30 o   36.440   0.8357   35.130   1.2350   37.760   1.1260 -2.634000 1.671000 
1 1 1   38    7   31 o   17.970   1.6120   16.930   2.3960   19.000   2.1560 -2.069000 3.223000 
1 1 1   38    7   32 o   12.190   2.3440   13.420   2.9910   10.960   3.6090 2.460000 4.687000 
1 1 1   38    7   33 o   35.750   0.8721   35.970   1.1290   35.540   1.3290 0.4256000 1.744000 
1 1 1   38    7   34 o   19.710   1.4130   20.910   1.8490   18.510   2.1360 2.404000 2.825000 
1 1 1   38    7   35 o   20.260   1.3340   21.360   1.7630   19.170   2.0030 2.195000 2.669000 
1 1 1   38    7   36 o   21.080   1.3120   23.730   1.5940   18.430   2.0830 5.297000 2.623000 
1 1 1   38    7   37 o   35.340   0.8590   34.730   1.1420   35.940   1.2830 -1.213000 1.718000 
1 1 1   38    7   38 o   56.990   0.5942   56.810   0.8355   57.160   0.8450 -0.3550000 1.188000 
1 1 1   38    7   39 o   25.460   1.0160   26.840   1.4270   24.090   1.4470 2.753000 2.032000 
1 1 1   38    7   40 o   23.540   1.2520   24.710   1.6700   22.370   1.8650 2.338000 2.503000 
1 1 1   38    7   41 o   9.8440   2.1390   11.060   3.0580   8.6310   2.9920 2.425000 4.278000 
1 1 1   38    7   42 o   23.160   1.1340   22.250   1.6340   24.070   1.5730 -1.816000 2.268000 
1 1 1   38    7   43 o   9.4210   2.0450   12.300   2.8820   6.5410   2.9020 5.761000 4.090000 
1 1 1   38    7   44 o   14.570   1.9180   16.260   2.3760   12.870   3.0120 3.394000 3.836000 
1 1 1   38    7   45 o   15.290   2.2770   13.170   3.2460   17.400   3.1940 -4.237000 4.554000 
1 1 1   38    7   46 o   5.7970   1.8710   6.2910   2.7690   5.3030   2.5160 0.9878000 3.742000 
1 1 1   38    7   47 o   18.140   1.4910   19.520   1.9840   16.750   2.2250 2.769000 2.982000 
1 1 1   38    7   48 o   10.440   2.1750   11.840   2.9410   9.0320   3.2050 2.812000 4.350000 
1 1 1   38    8    0 f   43.570   1.1060   43.570   1.1060   43.570   1.1060 0.000000 0.000000 
1 1 1   38    8    1 o   63.780   0.5750   63.200   0.8072   64.370   0.8190 -1.169000 1.150000 
1 1 1   38    8    2 o   22.060   1.2790   21.170   1.9090   22.950   1.7010 -1.776000 2.557000 
1 1 1   38    8    3 o   71.650   0.5559   71.560   0.7753   71.740   0.7970 -0.1812000 1.112000 
1 1 1   38    8    4 o   58.130   0.5840   58.720   0.8463   57.550   0.8051 1.174000 1.168000 
1 1 1   38    8    5 o   25.400   1.0870   25.460   1.5170   25.350   1.5570 0.1134000 2.174000 
1 1 1   38    8    6 f   19.010   1.4710   16.450   2.3910   21.580   1.7130 -5.131000 2.941000 
1 1 1   38    8    7 o   51.260   0.6105   50.710   0.8446   51.810   0.8819 -1.100000 1.221000 
1 1 1   38    8    8 o   28.190   0.9555   26.500   1.4050   29.870   1.2960 -3.370000 1.911000 
1 1 1   38    8    9 o   65.320   0.5612   65.960   0.7826   64.670   0.8044 1.290000 1.122000 
1 1 1   38    8   10 o   52.970   0.5967   53.810   0.8295   52.120   0.8581 1.682000 1.193000 
1 1 1   38    8   11 o   28.430   0.9771   28.780   1.3690   28.070   1.3940 0.7111000 1.954000 
1 1 1   38    8   12 o   16.810   1.6690   17.240   2.3420   16.380   2.3780 0.8646000 3.338000 
1 1 1   38    8   13 o   46.040   0.6623   46.940   0.9420   45.140   0.9312 1.801000 1.325000 
1 1 1   38    8   14 o   45.680   0.7275   45.640   1.0930   45.710   0.9602 -0.6569000E-01 1.455000 
1 1 1   38    8   15 o   20.350   1.4820   18.340   2.4390   22.360   1.6850 -4.012000 2.964000 
1 1 1   38    8   16 o   55.360   0.6045   55.010   0.8725   55.700   0.8370 -0.6878000 1.209000 
1 1 1   38    8   17 f   44.370   0.6796   43.400   1.0010   45.340   0.9198 -1.933000 1.359000 
1 1 1   38    8   18 o   75.530   0.5314   75.790   0.7591   75.280   0.7439 0.5097000 1.063000 
1 1 1   38    8   19 f   48.850   0.6272   49.520   0.8944   48.180   0.8796 1.338000 1.254000 
1 1 1   38    8   20 o   84.020   0.5412   84.120   0.7618   83.920   0.7689 0.2037000 1.082000 
1 1 1   38    8   21 o   48.010   0.6365   47.920   0.8967   48.100   0.9035 -0.1838000 1.273000 
1 1 1   38    8   22 o   31.360   0.9189   31.170   1.3260   31.550   1.2720 -0.3781000 1.838000 
1 1 1   38    8   23 o   20.540   1.3420   22.090   1.7270   18.990   2.0550 3.100000 2.684000 
1 1 1   38    8   24 o   39.360   0.7500   39.960   1.0380   38.750   1.0830 1.210000 1.500000 
1 1 1   38    8   25 o   29.570   0.9740   29.440   1.3790   29.700   1.3760 -0.2608000 1.948000 
1 1 1   38    8   26 o   29.050   0.9774   27.760   1.4290   30.350   1.3340 -2.586000 1.955000 
1 1 1   38    8   27 o   70.500   0.5712   70.510   0.8194   70.500   0.7961 0.1314000E-01 1.142000 
1 1 1   38    8   28 o   72.470   0.5661   72.590   0.8059   72.350   0.7952 0.2481000 1.132000 
1 1 1   38    8   29 o   32.830   0.9087   32.920   1.2780   32.740   1.2920 0.1783000 1.817000 
1 1 1   38    8   30 o   7.4060   2.1990   8.1350   3.2520   6.6780   2.9590 1.457000 4.397000 
1 1 1   38    8   31 o   28.550   1.0200   28.870   1.4040   28.240   1.4790 0.6249000 2.040000 
1 1 1   38    8   32 o   21.620   1.4110   20.530   1.8780   22.700   2.1080 -2.168000 2.823000 
1 1 1   38    8   33 o   21.270   1.4680   18.800   2.1450   23.740   2.0040 -4.940000 2.936000 
1 1 1   38    8   34 o   46.730   0.6633   46.250   0.9493   47.210   0.9266 -0.9594000 1.327000 
1 1 1   38    8   35 o   9.3330   2.1980   11.200   3.1160   7.4650   3.1020 3.737000 4.397000 
1 1 1   38    8   36 o   24.920   1.0400   25.000   1.5560   24.850   1.3810 0.1478000 2.081000 
1 1 1   38    8   37 o   35.260   0.8448   35.750   1.2400   34.780   1.1480 0.9702000 1.690000 
1 1 1   38    8   38 o   32.470   0.8189   32.500   1.1980   32.440   1.1170 0.6643000E-01 1.638000 
1 1 1   38    8   39 o   10.690   2.2490   11.830   3.0640   9.5380   3.2940 2.294000 4.499000 
1 1 1   38    8   40 o   24.390   1.2790   20.190   2.0840   28.590   1.4840 -8.399000 2.558000 
1 1 1   38    8   41 o   20.360   1.2940   20.840   1.7380   19.880   1.9180 0.9584000 2.588000 
1 1 1   38    8   42 o   7.4560   2.1510   7.3650   2.9970   7.5470   3.0860 -0.1826000 4.302000 
1 1 1   38    8   43 o   12.670   2.0710   11.430   2.9440   13.920   2.9140 -2.488000 4.142000 
1 1 1   38    8   44 o   10.950   2.2810   10.640   3.2540   11.270   3.1970 -0.6308000 4.562000 
1 1 1   38    8   45 o   9.2190   2.2800   8.6510   3.2230   9.7860   3.2250 -1.135000 4.559000 
1 1 1   38    8   46 o   28.210   0.9386   28.330   1.3110   28.090   1.3440 0.2406000 1.877000 
1 1 1   38    8   47 o   15.570   1.6560   15.780   2.2230   15.360   2.4540 0.4199000 3.311000 
1 1 1   38    8   48 o   15.630   1.9390   18.220   2.5630   13.030   2.9100 5.188000 3.878000 
1 1 1   38    9    0 o   23.250   1.7500   23.250   1.7500   23.250   1.7500 0.000000 0.000000 
1 1 1   38    9    1 o  103.500   0.5836  103.300   0.8306  103.600   0.8202 -0.2505000 1.167000 
1 1 1   38    9    2 o   38.880   0.7420   39.140   1.0280   38.620   1.0700 0.5199000 1.484000 
1 1 1   38    9    3 o   69.500   0.5521   69.790   0.7768   69.220   0.7848 0.5704000 1.104000 
1 1 1   38    9    4 o   30.450   0.9275   30.560   1.2650   30.330   1.3570 0.2260000 1.855000 
1 1 1   38    9    5 o   45.140   0.6972   44.890   0.9961   45.380   0.9758 -0.4870000 1.394000 
1 1 1   38    9    6 o   26.470   1.0700   27.310   1.4430   25.640   1.5800 1.672000 2.140000 
1 1 1   38    9    7 o   13.040   2.0820   10.980   3.2580   15.100   2.5920 -4.125000 4.163000 
1 1 1   38    9    8 o   56.360   0.6002   56.630   0.8453   56.100   0.8523 0.5392000 1.200000 
1 1 1   38    9    9 o   39.270   0.7600   39.160   1.0630   39.390   1.0870 -0.2349000 1.520000 
1 1 1   38    9   10 o   32.540   0.8849   31.410   1.3090   33.680   1.1910 -2.266000 1.770000 
1 1 1   38    9   11 o   10.900   2.2450   7.6910   3.4260   14.110   2.9010 -6.417000 4.489000 
1 1 1   38    9   12 o   59.290   0.6622   57.860   0.9336   60.720   0.9393 -2.865000 1.324000 
1 1 1   38    9   13 o   24.060   1.3280   23.010   1.9040   25.120   1.8510 -2.114000 2.656000 
1 1 1   38    9   14 o   33.650   0.9069   31.950   1.4280   35.340   1.1180 -3.388000 1.814000 
1 1 1   38    9   15 o   20.870   1.3230   20.480   1.9070   21.250   1.8350 -0.7686000 2.647000 
1 1 1   38    9   16 o   42.480   0.6915   43.670   0.9466   41.280   1.0080 2.387000 1.383000 
1 1 1   38    9   17 o   85.880   0.5427   86.180   0.7782   85.590   0.7565 0.5850000 1.085000 
1 1 1   38    9   18 o   53.710   0.5957   53.570   0.8441   53.850   0.8408 -0.2783000 1.191000 
1 1 1   38    9   19 o   22.680   1.1850   22.850   1.7020   22.510   1.6490 0.3419000 2.370000 
1 1 1   38    9   20 o   22.900   1.1870   22.280   1.6720   23.510   1.6850 -1.236000 2.374000 
1 1 1   38    9   21 o   34.960   0.7957   34.760   1.1290   35.150   1.1220 -0.3899000 1.591000 
1 1 1   38    9   22 o   32.870   0.8574   31.900   1.2530   33.850   1.1700 -1.950000 1.715000 
1 1 1   38    9   23 o   13.660   2.1010   14.760   2.7980   12.550   3.1340 2.212000 4.201000 
1 1 1   38    9   24 o   54.880   0.5924   54.760   0.8286   54.990   0.8468 -0.2261000 1.185000 
1 1 1   38    9   25 o   59.120   0.5882   58.450   0.8360   59.790   0.8277 -1.334000 1.176000 
1 1 1   38    9   26 o   35.470   0.8428   35.350   1.1900   35.580   1.1940 -0.2351000 1.686000 
1 1 1   38    9   27 o   23.520   1.2300   23.920   1.6580   23.130   1.8160 0.7901000 2.460000 
1 1 1   38    9   28 o   55.640   0.6151   55.610   0.8702   55.670   0.8696 -0.6028000E-01 1.230000 
1 1 1   38    9   29 o   34.520   0.9602   35.410   1.4910   33.630   1.2100 1.778000 1.920000 
1 1 1   38    9   30 o   32.610   0.9008   32.100   1.2870   33.110   1.2600 -1.014000 1.802000 
1 1 1   38    9   31 o   43.370   0.7101   42.880   1.0130   43.860   0.9955 -0.9754000 1.420000 
1 1 1   38    9   32 o   14.890   2.0460   16.200   2.4460   13.590   3.2810 2.617000 4.093000 
1 1 1   38    9   33 o   8.9050   2.3760   7.8140   3.1570   9.9950   3.5510 -2.182000 4.751000 
1 1 1   38    9   34 o   52.750   0.6036   52.600   0.8791   52.910   0.8274 -0.3023000 1.207000 
1 1 1   38    9   35 o   8.0930   2.1970   8.6810   3.1980   7.5050   3.0150 1.176000 4.395000 
1 1 1   38    9   36 f   21.640   1.2830   21.730   1.7860   21.550   1.8420 0.1830000 2.566000 
1 1 1   38    9   37 o   24.220   1.1250   22.370   1.6360   26.080   1.5460 -3.716000 2.251000 
1 1 1   38    9   38 o   14.580   1.9440   17.320   2.1130   11.830   3.2630 5.492000 3.887000 
1 1 1   38    9   39 o   7.0740   2.1220   7.2260   3.0260   6.9220   2.9750 0.3048000 4.244000 
1 1 1   38    9   40 o   25.440   1.1350   24.820   1.7260   26.060   1.4740 -1.245000 2.270000 
1 1 1   38    9   41 o   17.270   1.5360   16.020   2.3130   18.520   2.0220 -2.498000 3.072000 
1 1 1   38    9   42 o   7.6440   2.1620   8.4520   3.1440   6.8370   2.9670 1.615000 4.323000 
1 1 1   38    9   43 o   9.3710   2.2370   9.6340   3.0740   9.1070   3.2510 0.5261000 4.474000 
1 1 1   38    9   44 o   12.300   2.1880   14.000   2.6100   10.590   3.5120 3.414000 4.376000 
1 1 1   38    9   45 o   5.5990   1.8870   6.3000   2.9350   4.8990   2.3720 1.400000 3.774000 
1 1 1   38    9   46 o   36.460   0.8482   36.640   1.2870   36.290   1.1050 0.3459000 1.696000 
1 1 1   38    9   47 o   9.1780   2.3740   9.2700   3.4950   9.0860   3.2120 0.1839000 4.747000 
1 1 1   38    9   48 o   15.600   1.9070   15.860   2.8520   15.350   2.5340 0.5120000 3.815000 
1 1 1   38   10    0 o   16.820   2.2400   16.820   2.2400   16.820   2.2400 0.000000 0.000000 
1 1 1   38   10    1 o   64.880   0.5710   64.690   0.8043   65.070   0.8106 -0.3806000 1.142000 
1 1 1   38   10    2 o   45.560   0.6785   45.390   0.9751   45.730   0.9437 -0.3463000 1.357000 
1 1 1   38   10    3 o   31.390   0.9096   31.440   1.2750   31.350   1.2980 0.9316000E-01 1.819000 
1 1 1   38   10    4 o   44.950   0.6851   45.670   0.9710   44.230   0.9667 1.439000 1.370000 
1 1 1   38   10    5 o   86.860   0.5498   86.790   0.7790   86.920   0.7762 -0.1212000 1.100000 
1 1 1   38   10    6 o   37.180   0.7752   36.850   1.1040   37.500   1.0880 -0.6465000 1.550000 
1 1 1   38   10    7 o   22.770   1.2150   23.800   1.5700   21.750   1.8540 2.051000 2.429000 
1 1 1   38   10    8 o   64.510   0.5604   65.910   0.7879   63.120   0.7972 2.783000 1.121000 
1 1 1   38   10    9 o   8.2760   2.2460   7.0430   3.0220   9.5080   3.3240 -2.465000 4.492000 
1 1 1   38   10   10 o   37.250   0.8945   35.300   1.2900   39.190   1.2400 -3.889000 1.789000 
1 1 1   38   10   11 o   60.870   0.6529   61.660   0.9443   60.090   0.9020 1.575000 1.306000 
1 1 1   38   10   12 o   28.320   0.9765   28.960   1.4160   27.670   1.3450 1.293000 1.953000 
1 1 1   38   10   13 o   8.2700   2.2600   7.2590   3.0780   9.2810   3.3110 -2.022000 4.520000 
1 1 1   38   10   14 o   15.570   1.8670   18.510   2.0550   12.630   3.1190 5.872000 3.735000 
1 1 1   38   10   15 o   9.0460   2.3310   7.8130   3.3200   10.280   3.2730 -2.466000 4.662000 
1 1 1   38   10   16 o   58.610   0.5692   58.740   0.8241   58.490   0.7853 0.2433000 1.138000 
1 1 1   38   10   17 o   65.370   0.5484   64.640   0.7661   66.100   0.7849 -1.460000 1.097000 
1 1 1   38   10   18 o   62.340   0.5557   62.660   0.7895   62.020   0.7823 0.6408000 1.111000 
1 1 1   38   10   19 o   31.770   0.8797   31.530   1.2490   32.020   1.2390 -0.4874000 1.759000 
1 1 1   38   10   20 o   20.160   1.3660   20.000   1.9520   20.320   1.9130 -0.3237000 2.733000 
1 1 1   38   10   21 f   18.850   1.4610   19.450   1.9570   18.240   2.1690 1.209000 2.921000 
1 1 1   38   10   22 o   7.5500   2.1760   6.6810   2.9560   8.4190   3.1940 -1.737000 4.352000 
1 1 1   38   10   23 o   30.040   0.9335   29.730   1.3170   30.350   1.3230 -0.6132000 1.867000 
1 1 1   38   10   24 o   33.120   0.8795   33.730   1.1830   32.510   1.3020 1.224000 1.759000 
1 1 1   38   10   25 o   58.700   0.5824   58.550   0.8167   58.860   0.8304 -0.3161000 1.165000 
1 1 1   38   10   26 o   14.510   1.9690   15.260   2.5890   13.760   2.9660 1.499000 3.937000 
1 1 1   38   10   27 o   36.310   0.8157   36.230   1.1650   36.390   1.1420 -0.1624000 1.631000 
1 1 1   38   10   28 o   24.300   1.1840   24.050   1.6900   24.550   1.6590 -0.5017000 2.369000 
1 1 1   38   10   29 o   39.860   0.7484   38.900   1.0540   40.810   1.0630 -1.911000 1.497000 
1 1 1   38   10   30 o   37.130   0.8150   36.430   1.1530   37.820   1.1520 -1.397000 1.630000 
1 1 1   38   10   31 o   35.760   0.8326   35.030   1.1860   36.500   1.1690 -1.472000 1.665000 
1 1 1   38   10   32 o   23.430   1.1920   20.930   1.9060   25.920   1.4330 -4.997000 2.384000 
1 1 1   38   10   33 o   6.1300   1.9440   5.6280   2.6440   6.6330   2.8500 -1.005000 3.888000 
1 1 1   38   10   34 o   33.230   0.8779   33.260   1.1970   33.190   1.2840 0.6663000E-01 1.756000 
1 1 1   38   10   35 o   9.2500   2.3030   8.7200   3.1530   9.7800   3.3570 -1.061000 4.606000 
1 1 1   38   10   36 o   16.570   1.9830   18.030   2.3910   15.110   3.1650 2.917000 3.967000 
1 1 1   38   10   37 o   15.140   2.0670   16.040   2.3030   14.240   3.4320 1.804000 4.133000 
1 1 1   38   10   38 o   14.800   1.9210   15.810   2.4410   13.790   2.9690 2.017000 3.843000 
1 1 1   38   10   39 f   9.1450   2.2860   8.2570   3.1310   10.030   3.3320 -1.775000 4.572000 
1 1 1   38   10   40 o   20.350   1.2920   20.200   1.7500   20.500   1.9010 -0.2912000 2.584000 
1 1 1   38   10   41 o   13.200   1.9040   13.100   2.6510   13.290   2.7330 -0.1911000 3.808000 
1 1 1   38   10   42 o   8.4840   2.3120   9.8060   3.4820   7.1620   3.0430 2.644000 4.624000 
1 1 1   38   10   43 o   15.410   2.0310   15.260   3.0580   15.570   2.6740 -0.3028000 4.062000 
1 1 1   38   10   44 o   32.870   0.9990   33.510   1.5370   32.220   1.2760 1.284000 1.998000 
1 1 1   38   10   45 o   11.710   2.3200   13.960   3.3170   9.4730   3.2460 4.485000 4.641000 
1 1 1   38   10   46 o   20.730   1.2970   19.940   1.9140   21.510   1.7500 -1.574000 2.593000 
1 1 1   38   10   47 o   8.8160   2.0530   5.7540   2.6940   11.880   3.0990 -6.123000 4.106000 
1 1 1   38   10   48 o   7.9590   2.2180   6.9220   3.0220   8.9960   3.2470 -2.074000 4.436000 
1 1 1   38   11    0 o   27.210   1.4530   27.210   1.4530   27.210   1.4530 0.000000 0.000000 
1 1 1   38   11    1 o   76.720   0.5510   76.750   0.7834   76.680   0.7750 0.6684000E-01 1.102000 
1 1 1   38   11    2 o   28.070   1.0190   29.150   1.4000   27.000   1.4800 2.152000 2.037000 
1 1 1   38   11    3 o   81.910   0.5503   81.970   0.7822   81.840   0.7743 0.1306000 1.101000 
1 1 1   38   11    4 o   64.710   0.5643   64.640   0.7850   64.770   0.8109 -0.1258000 1.129000 
1 1 1   38   11    5 o   96.200   0.5671   96.780   0.8082   95.610   0.7958 1.169000 1.134000 
1 1 1   38   11    6 o   11.590   2.2900   11.050   3.2520   12.140   3.2260 -1.092000 4.581000 
1 1 1   38   11    7 o   71.240   0.6036   72.080   0.9169   70.390   0.7852 1.694000 1.207000 
1 1 1   38   11    8 o   26.180   1.1070   27.120   1.4860   25.240   1.6420 1.875000 2.214000 
1 1 1   38   11    9 o   83.740   0.6391   83.790   0.9026   83.690   0.9052 0.1035000 1.278000 
1 1 1   38   11   10 o   65.080   0.5600   64.650   0.7965   65.510   0.7875 -0.8685000 1.120000 
1 1 1   38   11   11 o  108.100   0.5927  108.000   0.8366  108.200   0.8398 -0.1447000 1.185000 
1 1 1   38   11   12 f   35.080   0.8179   35.680   1.1290   34.490   1.1840 1.191000 1.636000 
1 1 1   38   11   13 o   39.370   0.7323   39.860   1.0250   38.880   1.0460 0.9753000 1.465000 
1 1 1   38   11   14 o   13.140   2.0560   13.270   2.8770   13.010   2.9390 0.2511000 4.112000 
1 1 1   38   11   15 o   32.430   0.8282   32.640   1.1530   32.220   1.1890 0.4206000 1.656000 
1 1 1   38   11   16 o   36.980   0.7657   36.250   1.1280   37.700   1.0360 -1.444000 1.531000 
1 1 1   38   11   17 o   66.970   0.5413   66.600   0.7754   67.330   0.7554 -0.7326000 1.083000 
1 1 1   38   11   18 o   73.030   0.5317   72.960   0.7449   73.090   0.7590 -0.1326000 1.063000 
1 1 1   38   11   19 o   10.890   2.1900   12.190   2.9460   9.5980   3.2400 2.589000 4.379000 
1 1 1   38   11   20 o   55.660   0.5852   55.640   0.7941   55.690   0.8598 -0.4850000E-01 1.170000 
1 1 1   38   11   21 f   24.090   1.1420   25.220   1.5360   22.950   1.6900 2.273000 2.284000 
1 1 1   38   11   22 o   38.250   0.7725   38.040   1.0820   38.450   1.1030 -0.4135000 1.545000 
1 1 1   38   11   23 o   47.120   0.6620   46.560   0.9415   47.680   0.9309 -1.121000 1.324000 
1 1 1   38   11   24 o   27.920   1.0020   28.210   1.3910   27.630   1.4420 0.5784000 2.003000 
1 1 1   38   11   25 o   45.630   0.6748   45.900   0.9187   45.350   0.9886 0.5495000 1.350000 
1 1 1   38   11   26 o   17.650   1.7490   13.590   2.9570   21.720   1.8670 -8.123000 3.497000 
1 1 1   38   11   27 o   26.830   1.0570   26.880   1.4690   26.770   1.5200 0.1140000 2.114000 
1 1 1   38   11   28 o   13.870   1.9590   16.240   2.5100   11.510   3.0080 4.729000 3.917000 
1 1 1   38   11   29 o   42.180   0.6946   42.090   1.0160   42.270   0.9478 -0.1840000 1.389000 
1 1 1   38   11   30 o   29.290   1.0110   29.780   1.3580   28.790   1.4980 0.9883000 2.022000 
1 1 1   38   11   31 o   22.220   1.6390   20.270   2.5530   24.160   2.0570 -3.891000 3.279000 
1 1 1   38   11   32 o   23.290   1.3440   24.930   1.8800   21.650   1.9210 3.285000 2.688000 
1 1 1   38   11   33 o   14.970   1.9180   15.930   2.4810   14.010   2.9270 1.923000 3.837000 
1 1 1   38   11   34 o   21.400   1.2990   21.870   1.7450   20.930   1.9230 0.9375000 2.597000 
1 1 1   38   11   35 o   18.580   1.5350   17.130   2.3100   20.030   2.0230 -2.900000 3.070000 
1 1 1   38   11   36 o   17.240   1.9830   17.850   2.8000   16.620   2.8070 1.227000 3.965000 
1 1 1   38   11   37 o   19.610   1.3740   20.690   1.7170   18.530   2.1470 2.159000 2.749000 
1 1 1   38   11   38 o   11.490   2.1060   13.180   2.6760   9.8040   3.2530 3.374000 4.212000 
1 1 1   38   11   39 o   16.690   1.9950   14.780   3.3640   18.600   2.1470 -3.821000 3.991000 
1 1 1   38   11   40 o   20.340   1.4920   22.020   2.1800   18.660   2.0380 3.360000 2.985000 
1 1 1   38   11   41 o   17.460   1.7290   17.620   2.6820   17.300   2.1830 0.3256000 3.458000 
1 1 1   38   11   42 o   19.010   1.6660   17.990   2.7180   20.040   1.9260 -2.050000 3.331000 
1 1 1   38   11   43 o   27.290   1.1220   27.920   1.3160   26.660   1.8170 1.264000 2.244000 
1 1 1   38   11   44 o   16.500   2.0440   16.950   2.9930   16.040   2.7830 0.9051000 4.087000 
1 1 1   38   11   45 o   15.610   1.8210   15.250   2.7840   15.980   2.3470 -0.7294000 3.641000 
1 1 1   38   11   46 o   20.940   1.3400   20.980   1.9680   20.900   1.8180 0.8202000E-01 2.679000 
1 1 1   38   11   47 o   15.940   1.7800   16.720   2.5090   15.170   2.5270 1.550000 3.561000 
1 1 1   38   11   48 o   13.110   4.9330   13.110   4.9330  ?   ?       ?      ? 
1 1 1   38   12    0 f   10.390   3.3840   10.390   3.3840   10.390   3.3840 0.000000 0.000000 
1 1 1   38   12    1 o   73.500   0.5495   73.560   0.7860   73.440   0.7681 0.1219000 1.099000 
1 1 1   38   12    2 f   62.210   0.5725   62.040   0.7965   62.380   0.8227 -0.3409000 1.145000 
1 1 1   38   12    3 o   82.060   0.5525   82.300   0.7760   81.830   0.7868 0.4749000 1.105000 
1 1 1   38   12    4 o   64.380   0.5700   64.930   0.8062   63.830   0.8060 1.102000 1.140000 
1 1 1   38   12    5 o   56.110   0.6012   56.190   0.8641   56.030   0.8361 0.1576000 1.202000 
1 1 1   38   12    6 o   39.640   0.7364   40.370   1.0430   38.900   1.0400 1.468000 1.473000 
1 1 1   38   12    7 o   97.470   0.6179   98.030   0.9364   96.920   0.8066 1.106000 1.236000 
1 1 1   38   12    8 o   20.030   1.3550   19.880   1.9510   20.190   1.8800 -0.3047000 2.709000 
1 1 1   38   12    9 o   75.220   0.5440   75.590   0.7796   74.860   0.7589 0.7323000 1.088000 
1 1 1   38   12   10 o   30.990   0.9361   29.990   1.3890   31.980   1.2550 -1.995000 1.872000 
1 1 1   38   12   11 o  103.500   0.5832  103.500   0.8251  103.400   0.8245 0.6438000E-01 1.166000 
1 1 1   38   12   12 o   20.870   1.2770   19.460   1.9170   22.280   1.6860 -2.818000 2.553000 
1 1 1   38   12   13 o   66.420   0.5489   66.680   0.7757   66.160   0.7769 0.5190000 1.098000 
1 1 1   38   12   14 o   38.090   0.7727   37.360   1.0980   38.810   1.0880 -1.457000 1.545000 
1 1 1   38   12   15 o   20.590   1.3270   21.740   1.8050   19.440   1.9450 2.302000 2.653000 
1 1 1   38   12   16 o   75.990   0.5385   76.160   0.7605   75.820   0.7626 0.3419000 1.077000 
1 1 1   38   12   17 f   54.800   0.5985   55.130   0.8536   54.470   0.8392 0.6679000 1.197000 
1 1 1   38   12   18 o   30.850   0.8821   30.570   1.2580   31.130   1.2370 -0.5617000 1.764000 
1 1 1   38   12   19 o   46.510   0.6565   47.180   0.9031   45.840   0.9531 1.340000 1.313000 
1 1 1   38   12   20 o   94.630   0.5644   95.640   0.7927   93.620   0.8036 2.024000 1.129000 
1 1 1   38   12   21 o   32.760   0.8742   32.770   1.2020   32.760   1.2690 0.1294000E-01 1.748000 
1 1 1   38   12   22 o   49.600   0.6575   50.060   0.8981   49.150   0.9605 0.9062000 1.315000 
1 1 1   38   12   23 o   38.720   0.7782   38.390   1.1220   39.050   1.0780 -0.6638000 1.556000 
1 1 1   38   12   24 o   34.740   0.7824   34.200   1.1190   35.280   1.0940 -1.081000 1.565000 
1 1 1   38   12   25 o   31.040   0.9032   30.830   1.2950   31.250   1.2590 -0.4184000 1.806000 
1 1 1   38   12   26 o   35.010   0.7924   35.170   1.1650   34.840   1.0750 0.3322000 1.585000 
1 1 1   38   12   27 o   41.410   0.7458   41.280   1.0380   41.550   1.0710 -0.2642000 1.492000 
1 1 1   38   12   28 o   9.8180   2.3260   8.4820   3.1980   11.150   3.3770 -2.673000 4.651000 
1 1 1   38   12   29 o   20.980   1.3940   21.350   1.8730   20.610   2.0660 0.7363000 2.788000 
1 1 1   38   12   30 o   18.560   1.5670   18.150   2.1760   18.970   2.2540 -0.8172000 3.133000 
1 1 1   38   12   31 o   12.860   2.5030   12.100   3.7110   13.620   3.3590 -1.519000 5.005000 
1 1 1   38   12   32 o   31.220   0.9188   30.630   1.3110   31.800   1.2880 -1.167000 1.838000 
1 1 1   38   12   33 o   25.810   1.1020   25.480   1.5320   26.130   1.5840 -0.6544000 2.204000 
1 1 1   38   12   34 o   30.540   0.9285   29.500   1.3140   31.570   1.3120 -2.076000 1.857000 
1 1 1   38   12   35 o   32.160   0.9348   32.750   1.1910   31.570   1.4410 1.181000 1.870000 
1 1 1   38   12   36 o   5.6060   1.8910   5.5490   2.7010   5.6640   2.6480 -0.1150000 3.782000 
1 1 1   38   12   37 o   17.470   1.9600   13.850   3.4560   21.100   1.8520 -7.250000 3.921000 
1 1 1   38   12   38 o   30.950   1.0000   30.500   1.5530   31.400   1.2610 -0.8993000 2.000000 
1 1 1   38   12   39 o   7.8220   2.2490   7.0670   3.1440   8.5770   3.2170 -1.510000 4.498000 
1 1 1   38   12   40 o   26.710   1.0650   26.310   1.5320   27.110   1.4800 -0.7925000 2.130000 
1 1 1   38   12   41 o   15.730   1.7980   16.120   2.5130   15.350   2.5720 0.7741000 3.596000 
1 1 1   38   12   42 f   6.3750   2.0330   8.0310   3.3410   4.7190   2.3170 3.312000 4.065000 
1 1 1   38   12   43 o   21.180   1.5820   24.360   2.0230   17.990   2.4320 6.368000 3.163000 
1 1 1   38   12   44 o   8.5890   2.3220   9.3280   3.4090   7.8490   3.1520 1.478000 4.643000 
1 1 1   38   12   45 o   9.6080   2.3360   9.9580   3.4600   9.2580   3.1400 0.6994000 4.672000 
1 1 1   38   12   46 o   29.510   0.9707   29.600   1.3950   29.410   1.3500 0.1901000 1.941000 
1 1 1   38   12   47 o   18.600   1.6140   16.760   2.5950   20.440   1.9210 -3.674000 3.229000 
1 1 1   38   13    0 o   19.370   2.0490   19.370   2.0490   19.370   2.0490 0.000000 0.000000 
1 1 1   38   13    1 o   28.860   1.0180   29.340   1.3820   28.380   1.4940 0.9565000 2.035000 
1 1 1   38   13    2 o   50.320   0.7358   51.750   1.0490   48.890   1.0320 2.854000 1.472000 
1 1 1   38   13    3 o   45.770   0.6797   45.700   0.9453   45.840   0.9768 -0.1425000 1.359000 
1 1 1   38   13    4 o   37.020   1.0090   36.360   1.5670   37.680   1.2730 -1.321000 2.019000 
1 1 1   38   13    5 o   22.020   1.7140   24.810   1.7860   19.230   2.9260 5.587000 3.427000 
1 1 1   38   13    6 o   46.450   0.6734   45.970   0.9697   46.920   0.9346 -0.9492000 1.347000 
1 1 1   38   13    7 o   77.570   0.5547   78.470   0.7883   76.670   0.7807 1.798000 1.109000 
1 1 1   38   13    8 o   13.350   2.0560   11.600   3.1760   15.100   2.6110 -3.501000 4.111000 
1 1 1   38   13    9 o   15.460   2.0140   11.760   3.4840   19.150   2.0220 -7.390000 4.028000 
1 1 1   38   13   10 o   37.050   0.8745   35.630   1.3850   38.470   1.0680 -2.844000 1.749000 
1 1 1   38   13   11 o   44.310   0.6633   44.910   0.9486   43.720   0.9272 1.197000 1.327000 
1 1 1   38   13   12 o   50.350   0.6264   50.730   0.8923   49.980   0.8794 0.7572000 1.253000 
1 1 1   38   13   13 o   13.510   2.0280   11.790   3.1020   15.220   2.6150 -3.430000 4.057000 
1 1 1   38   13   14 o   26.670   1.0380   26.250   1.4910   27.080   1.4460 -0.8320000 2.077000 
1 1 1   38   13   15 f   31.910   0.9032   31.520   1.2980   32.290   1.2570 -0.7729000 1.806000 
1 1 1   38   13   16 o   88.320   0.5529   89.110   0.7900   87.530   0.7738 1.577000 1.106000 
1 1 1   38   13   17 o   39.770   0.7937   39.420   1.0580   40.130   1.1830 -0.7171000 1.587000 
1 1 1   38   13   18 o   47.980   0.6535   47.000   0.9359   48.960   0.9123 -1.965000 1.307000 
1 1 1   38   13   19 o   25.470   1.1100   25.560   1.5350   25.380   1.6050 0.1859000 2.221000 
1 1 1   38   13   20 o   48.840   0.6281   48.240   0.9171   49.430   0.8586 -1.189000 1.256000 
1 1 1   38   13   21 o   54.910   0.5680   54.620   0.8132   55.200   0.7932 -0.5833000 1.136000 
1 1 1   38   13   22 o   29.490   0.9316   29.050   1.3670   29.940   1.2660 -0.8847000 1.863000 
1 1 1   38   13   23 o   17.620   1.7200   15.220   2.6880   20.030   2.1460 -4.813000 3.439000 
1 1 1   38   13   24 o   42.300   0.7483   42.040   1.0150   42.550   1.1000 -0.5103000 1.497000 
1 1 1   38   13   25 o   44.320   0.7043   45.820   0.9274   42.810   1.0600 3.010000 1.409000 
1 1 1   38   13   26 o   61.210   0.5907   61.730   0.8115   60.690   0.8584 1.043000 1.181000 
1 1 1   38   13   27 o   43.270   0.7162   41.490   0.9928   45.060   1.0330 -3.567000 1.432000 
1 1 1   38   13   28 o   15.140   1.9600   14.410   2.7850   15.860   2.7590 -1.446000 3.920000 
1 1 1   38   13   29 o   37.960   0.7972   38.200   1.1060   37.710   1.1480 0.4933000 1.594000 
1 1 1   38   13   30 o   52.220   0.6402   52.750   0.8884   51.700   0.9219 1.050000 1.280000 
1 1 1   38   13   31 o   27.960   1.1770   28.410   1.5350   27.500   1.7830 0.9156000 2.353000 
1 1 1   38   13   32 o   32.030   1.0280   30.580   1.6480   33.480   1.2290 -2.901000 2.056000 
1 1 1   38   13   33 o   19.960   1.6140   18.700   2.6560   21.230   1.8330 -2.528000 3.227000 
1 1 1   38   13   34 o   43.600   0.7774   43.520   1.2050   43.690   0.9822 -0.1707000 1.555000 
1 1 1   38   13   35 o   27.420   1.1910   25.680   1.9410   29.150   1.3810 -3.465000 2.382000 
1 1 1   38   13   36 o   21.470   1.2990   20.970   1.8740   21.980   1.7990 -1.006000 2.598000 
1 1 1   38   13   37 o   18.860   1.5240   17.370   2.3420   20.350   1.9510 -2.976000 3.048000 
1 1 1   38   13   38 f   35.950   0.8242   36.710   1.1670   35.190   1.1650 1.513000 1.648000 
1 1 1   38   13   39 o   12.770   2.0900   10.340   3.2670   15.190   2.6070 -4.858000 4.180000 
1 1 1   38   13   40 o   12.190   2.0060   8.6140   3.2410   15.770   2.3640 -7.157000 4.012000 
1 1 1   38   13   41 f   13.290   2.0510   14.150   2.8600   12.430   2.9390 1.721000 4.101000 
1 1 1   38   13   42 o   23.460   1.4160   22.360   2.1370   24.550   1.8580 -2.193000 2.831000 
1 1 1   38   13   43 o   12.660   2.0940   7.8670   3.3300   17.450   2.5400 -9.582000 4.188000 
1 1 1   38   13   44 o   7.4200   2.1680   6.6100   3.0060   8.2300   3.1260 -1.619000 4.337000 
1 1 1   38   13   45 o   7.9130   2.2050   9.3080   3.3360   6.5170   2.8840 2.791000 4.410000 
1 1 1   38   13   46 o   17.510   1.7090   15.580   2.8270   19.440   1.9210 -3.860000 3.418000 
1 1 1   38   13   47 o   20.540   1.4270   19.650   2.1940   21.430   1.8240 -1.773000 2.853000 
1 1 1   38   14    0 o   6.9070   2.9890   6.9070   2.9890   6.9070   2.9890 0.000000 0.000000 
1 1 1   38   14    1 o   43.610   0.8174   43.030   1.1580   44.190   1.1540 -1.163000 1.635000 
1 1 1   38   14    2 o   7.9600   2.2930   8.1770   3.2690   7.7440   3.2170 0.4326000 4.586000 
1 1 1   38   14    3 o   11.120   2.2120   13.150   2.9890   9.0980   3.2620 4.049000 4.424000 
1 1 1   38   14    4 o   9.3130   2.2950   7.0060   3.0130   11.620   3.4620 -4.614000 4.590000 
1 1 1   38   14    5 o   23.200   1.1940   23.150   1.6810   23.240   1.6950 -0.9005000E-01 2.387000 
1 1 1   38   14    6 o   27.220   1.2220   24.540   1.8640   29.890   1.5790 -5.350000 2.443000 
1 1 1   38   14    7 o   27.180   1.0110   26.540   1.4390   27.810   1.4220 -1.266000 2.023000 
1 1 1   38   14    8 o   48.890   0.8394   47.660   1.0720   50.120   1.2920 -2.458000 1.679000 
1 1 1   38   14    9 o   42.370   0.7164   42.650   0.9926   42.090   1.0330 0.5580000 1.433000 
1 1 1   38   14   10 o   29.750   0.9343   29.300   1.3140   30.190   1.3290 -0.8982000 1.869000 
1 1 1   38   14   11 o   17.050   1.6320   16.980   2.2850   17.110   2.3310 -0.1322000 3.264000 
1 1 1   38   14   12 o   70.100   0.5492   69.880   0.7797   70.320   0.7736 -0.4316000 1.098000 
1 1 1   38   14   13 o   43.170   0.6846   43.380   0.9690   42.960   0.9674 0.4151000 1.369000 
1 1 1   38   14   14 f   53.940   0.6098   53.930   0.8588   53.950   0.8659 -0.2767000E-01 1.220000 
1 1 1   38   14   15 o   16.000   1.7720   14.540   2.8020   17.460   2.1710 -2.920000 3.544000 
1 1 1   38   14   16 o   73.340   0.5194   73.070   0.7727   73.610   0.6942 -0.5453000 1.039000 
1 1 1   38   14   17 o   73.570   0.5168   73.930   0.7591   73.210   0.7016 0.7185000 1.034000 
1 1 1   38   14   18 o   37.960   0.8106   39.380   1.0470   36.540   1.2380 2.833000 1.621000 
1 1 1   38   14   19 o   52.740   0.6255   52.340   0.8796   53.140   0.8896 -0.7961000 1.251000 
1 1 1   38   14   20 o   55.340   0.6213   54.180   0.8638   56.500   0.8933 -2.316000 1.243000 
1 1 1   38   14   21 o   35.870   0.8276   36.590   1.0930   35.160   1.2430 1.424000 1.655000 
1 1 1   38   14   22 o   26.710   1.1100   26.580   1.5530   26.850   1.5880 -0.2741000 2.221000 
1 1 1   38   14   23 o   38.370   0.8180   38.870   1.1080   37.870   1.2030 1.000000 1.636000 
1 1 1   38   14   24 o   7.1460   2.1470   9.0910   3.4710   5.2020   2.5290 3.888000 4.294000 
1 1 1   38   14   25 o   33.120   0.9067   34.290   1.1970   31.940   1.3620 2.352000 1.813000 
1 1 1   38   14   26 o   44.810   0.7017   44.830   0.9299   44.790   1.0510 0.4280000E-01 1.403000 
1 1 1   38   14   27 o   33.040   1.0270   32.220   1.5820   33.860   1.3110 -1.636000 2.055000 
1 1 1   38   14   28 o   28.370   1.1890   28.580   1.8540   28.170   1.4890 0.4148000 2.378000 
1 1 1   38   14   29 o   58.490   0.6923   59.150   1.0760   57.820   0.8712 1.326000 1.385000 
1 1 1   38   14   30 o   22.160   1.6720   25.670   2.0140   18.640   2.6700 7.033000 3.344000 
1 1 1   38   14   31 o   16.830   1.8110   18.090   2.4930   15.580   2.6270 2.510000 3.621000 
1 1 1   38   14   32 o   13.860   2.0800   11.370   3.3470   16.340   2.4710 -4.969000 4.160000 
1 1 1   38   14   33 o   21.660   1.3710   21.610   1.9990   21.710   1.8760 -0.1041000 2.741000 
1 1 1   38   14   34 o   26.780   1.1220   26.570   1.6530   26.980   1.5190 -0.4019000 2.245000 
1 1 1   38   14   35 o   9.5720   2.4310   9.7740   3.4480   9.3690   3.4280 0.4052000 4.863000 
1 1 1   38   14   36 o   12.110   2.2260   12.170   3.2800   12.050   3.0110 0.1227000 4.452000 
1 1 1   38   14   37 o   20.050   1.6340   18.390   2.7480   21.710   1.7680 -3.324000 3.268000 
1 1 1   38   14   38 o   26.460   1.0640   25.520   1.5980   27.390   1.4050 -1.863000 2.127000 
1 1 1   38   14   39 f   10.900   2.1170   8.1780   3.1980   13.610   2.7750 -5.435000 4.234000 
1 1 1   38   14   40 o   17.070   1.6340   17.210   2.4260   16.940   2.1880 0.2740000 3.267000 
1 1 1   38   14   41 o   8.2200   1.9360   4.7150   2.3300   11.730   3.0920 -7.011000 3.872000 
1 1 1   38   14   42 f   27.220   1.3730   27.920   1.8440   26.510   2.0340 1.408000 2.745000 
1 1 1   38   14   43 o   7.4520   2.2020  10.0000   3.6710   4.9030   2.4320 5.098000 4.404000 
1 1 1   38   14   44 o   22.510   1.2850   22.270   1.9520   22.750   1.6700 -0.4773000 2.569000 
1 1 1   38   14   45 o   11.230   2.0560   15.170   2.7620   7.3010   3.0450 7.867000 4.111000 
1 1 1   38   14   46 o   26.720   1.0960   26.730   1.6090   26.720   1.4900 0.1136000E-01 2.193000 
1 1 1   38   15    0 o   31.260   1.2880   31.260   1.2880   31.260   1.2880 0.000000 0.000000 
1 1 1   38   15    1 o   34.430   0.9917   35.100   1.3520   33.760   1.4510 1.337000 1.983000 
1 1 1   38   15    2 o   10.250   2.1560   6.9540   3.0510   13.550   3.0470 -6.596000 4.312000 
1 1 1   38   15    3 o   52.730   0.6195   53.450   0.8848   52.000   0.8675 1.449000 1.239000 
1 1 1   38   15    4 f   27.630   1.1160   27.430   1.5220   27.840   1.6330 -0.4046000 2.232000 
1 1 1   38   15    5 o   21.970   1.3040   18.880   2.1250   25.070   1.5110 -6.187000 2.608000 
1 1 1   38   15    6 o   58.340   0.6004   59.010   0.8437   57.670   0.8545 1.340000 1.201000 
1 1 1   38   15    7 o   23.140   1.1730   22.540   1.6860   23.730   1.6320 -1.187000 2.347000 
1 1 1   38   15    8 o   25.570   1.1310   24.160   1.6710   26.980   1.5230 -2.821000 2.261000 
1 1 1   38   15    9 o   55.640   0.6067   55.880   0.8561   55.390   0.8599 0.4902000 1.213000 
1 1 1   38   15   10 o   41.720   0.6756   42.020   0.9863   41.410   0.9235 0.6053000 1.351000 
1 1 1   38   15   11 o   42.720   0.6653   42.070   1.0130   43.380   0.8622 -1.300000 1.331000 
1 1 1   38   15   12 o   47.720   0.6582   47.340   0.9257   48.100   0.9360 -0.7657000 1.316000 
1 1 1   38   15   13 o   23.110   1.2680   25.620   1.5390   20.600   2.0160 5.021000 2.536000 
1 1 1   38   15   14 f   91.070   0.5643   91.680   0.7959   90.460   0.8001 1.222000 1.129000 
1 1 1   38   15   15 o   56.540   0.5967   56.230   0.8318   56.850   0.8557 -0.6171000 1.193000 
1 1 1   38   15   16 o   64.270   0.5663   64.240   0.7938   64.290   0.8079 -0.5319000E-01 1.133000 
1 1 1   38   15   17 o   43.000   0.7158   44.150   0.9571   41.860   1.0650 2.291000 1.432000 
1 1 1   38   15   18 o   50.680   0.6727   50.400   0.8654   50.960   1.0300 -0.5670000 1.345000 
1 1 1   38   15   19 f   30.270   0.9495   31.460   1.2170   29.090   1.4580 2.374000 1.899000 
1 1 1   38   15   20 o   54.550   0.6161   54.990   0.8369   54.120   0.9045 0.8696000 1.232000 
1 1 1   38   15   21 o   10.980   2.3980   13.190   3.3950   8.7670   3.3890 4.420000 4.797000 
1 1 1   38   15   22 o   37.730   0.9042   37.360   1.3760   38.100   1.1730 -0.7436000 1.808000 
1 1 1   38   15   23 o   54.710   0.7201   54.590   1.0920   54.840   0.9393 -0.2453000 1.440000 
1 1 1   38   15   24 o   25.350   1.3090   25.170   2.0160   25.530   1.6710 -0.3622000 2.619000 
1 1 1   38   15   25 o   35.140   0.9013   34.310   1.3070   35.970   1.2410 -1.658000 1.803000 
1 1 1   38   15   26 o   54.900   0.6560   53.910   0.9336   55.900   0.9217 -1.983000 1.312000 
1 1 1   38   15   27 o   24.960   1.2250   26.690   1.6400   23.220   1.8190 3.468000 2.449000 
1 1 1   38   15   28 o   7.3440   2.2390   7.5810   3.2550   7.1080   3.0760 0.4726000 4.479000 
1 1 1   38   15   29 o   32.490   1.1310   33.100   1.5960   31.890   1.6020 1.207000 2.262000 
1 1 1   38   15   30 o   21.850   1.3870   21.800   2.0170   21.900   1.9050 -0.9546000E-01 2.775000 
1 1 1   38   15   31 o   17.000   1.8420   14.460   3.0050   19.540   2.1300 -5.087000 3.683000 
1 1 1   38   15   32 o   26.300   1.1290   25.840   1.6210   26.770   1.5720 -0.9358000 2.258000 
1 1 1   38   15   33 o   11.880   2.2930   10.820   3.4120   12.940   3.0630 -2.128000 4.585000 
1 1 1   38   15   34 o   26.320   1.3410   25.240   1.6740   27.390   2.0950 -2.151000 2.682000 
1 1 1   38   15   35 o   14.740   2.0100   17.160   2.4320   12.320   3.2000 4.845000 4.020000 
1 1 1   38   15   36 f   6.1620   1.9920   6.3730   2.8860   5.9510   2.7460 0.4214000 3.984000 
1 1 1   38   15   37 o   17.820   1.6490   19.550   2.1610   16.090   2.4910 3.466000 3.298000 
1 1 1   38   15   38 o   11.530   2.2250   10.080   3.3190   12.980   2.9660 -2.898000 4.451000 
1 1 1   38   15   39 o   11.730   2.2400   11.480   3.2030   11.980   3.1310 -0.4959000 4.479000 
1 1 1   38   15   40 o   25.600   1.0580   25.600   1.5480   25.600   1.4430 -0.5102000E-02 2.116000 
1 1 1   38   15   41 o   16.380   1.7770   14.280   2.8930   18.490   2.0640 -4.209000 3.554000 
1 1 1   38   15   42 o   12.670   2.1430   8.3650   3.4880   16.980   2.4900 -8.610000 4.285000 
1 1 1   38   15   43 o   14.230   2.1540   10.710   3.6740   17.760   2.2500 -7.051000 4.308000 
1 1 1   38   15   44 o   21.100   1.3470   21.230   2.0190   20.980   1.7830 0.2475000 2.693000 
1 1 1   38   15   45 o   7.6370   2.2290   8.0330   3.2400   7.2420   3.0620 0.7907000 4.458000 
1 1 1   38   15   46 o   10.300   2.3230   11.660   3.3310   8.9540   3.2370 2.701000 4.645000 
1 1 1   38   16    0 o   6.0560   2.7810   6.0560   2.7810   6.0560   2.7810 0.000000 0.000000 
1 1 1   38   16    1 o   35.450   0.8636   35.410   1.1810   35.490   1.2600 -0.7959000E-01 1.727000 
1 1 1   38   16    2 o   33.430   0.9064   31.700   1.3110   35.150   1.2520 -3.445000 1.813000 
1 1 1   38   16    3 o   12.920   2.1650   12.340   3.0190   13.490   3.1040 -1.155000 4.329000 
1 1 1   38   16    4 o   43.890   0.7074   44.520   0.9617   43.250   1.0380 1.266000 1.415000 
1 1 1   38   16    5 o   17.400   1.5980   17.960   2.0620   16.840   2.4410 1.112000 3.196000 
1 1 1   38   16    6 o   48.480   0.6600   48.630   0.9098   48.320   0.9565 0.3098000 1.320000 
1 1 1   38   16    7 o   15.500   1.8580   13.320   2.8960   17.690   2.3290 -4.374000 3.716000 
1 1 1   38   16    8 o   51.640   0.6468   51.740   0.8762   51.550   0.9516 0.1896000 1.294000 
1 1 1   38   16    9 o   32.880   1.0210   32.630   1.5420   33.120   1.3400 -0.4942000 2.043000 
1 1 1   38   16   10 o   15.680   2.0020   15.320   3.0870   16.050   2.5500 -0.7332000 4.004000 
1 1 1   38   16   11 o   31.690   1.0110   31.970   1.5000   31.410   1.3560 0.5548000 2.022000 
1 1 1   38   16   12 o   39.020   0.8657   38.060   1.3470   39.990   1.0870 -1.924000 1.731000 
1 1 1   38   16   13 o   25.230   1.2800   25.160   1.9080   25.290   1.7070 -0.1374000 2.560000 
1 1 1   38   16   14 o   71.590   0.6264   72.070   0.9529   71.100   0.8134 0.9765000 1.253000 
1 1 1   38   16   15 o   47.830   0.7607   48.090   1.1540   47.560   0.9911 0.5375000 1.521000 
1 1 1   38   16   16 f   84.930   0.5621   84.190   0.7928   85.670   0.7969 -1.486000 1.124000 
1 1 1   38   16   17 o   20.600   1.4660   22.030   1.9260   19.160   2.2090 2.875000 2.931000 
1 1 1   38   16   18 o   7.3410   2.1860   8.1380   3.2330   6.5430   2.9430 1.594000 4.373000 
1 1 1   38   16   19 o   25.730   1.1500   26.060   1.6310   25.390   1.6210 0.6676000 2.299000 
1 1 1   38   16   20 o   43.330   0.7673   43.030   1.0870   43.620   1.0830 -0.5949000 1.535000 
1 1 1   38   16   21 o   19.090   1.6850   21.050   2.3760   17.130   2.3890 3.918000 3.369000 
1 1 1   38   16   22 o   36.170   0.8924   35.210   1.3100   37.140   1.2120 -1.932000 1.785000 
1 1 1   38   16   23 o   47.360   0.7299   47.110   1.0590   47.610   1.0050 -0.5041000 1.460000 
1 1 1   38   16   24 f   19.380   1.5860   17.070   2.5150   21.680   1.9340 -4.619000 3.172000 
1 1 1   38   16   25 o   47.760   0.7156   47.880   1.0530   47.640   0.9692 0.2373000 1.431000 
1 1 1   38   16   26 o   52.460   0.6764   51.560   0.9864   53.360   0.9258 -1.804000 1.353000 
1 1 1   38   16   27 o   19.040   1.5900   18.870   2.3400   19.210   2.1540 -0.3339000 3.180000 
1 1 1   38   16   28 o   30.800   1.0380   30.250   1.5220   31.340   1.4100 -1.088000 2.075000 
1 1 1   38   16   29 o   7.6220   2.2500   8.9830   3.4510   6.2620   2.8870 2.721000 4.500000 
1 1 1   38   16   30 o   11.940   2.2990   9.8810   3.5290   14.000   2.9480 -4.118000 4.599000 
1 1 1   38   16   31 f   25.460   1.1900   25.210   1.7360   25.710   1.6290 -0.5021000 2.380000 
1 1 1   38   16   32 o   30.090   1.1110   27.960   1.8140   32.220   1.2830 -4.256000 2.222000 
1 1 1   38   16   33 o   18.120   1.8180   15.180   2.9500   21.070   2.1250 -5.894000 3.635000 
1 1 1   38   16   34 o   5.4790   1.8700   5.7540   2.7690   5.2040   2.5140 0.5496000 3.740000 
1 1 1   38   16   35 o   7.3940   2.1430   9.3710   3.4300   5.4180   2.5710 3.953000 4.287000 
1 1 1   38   16   36 o   13.040   2.2980   13.060   3.5530   13.010   2.9170 0.4427000E-01 4.597000 
1 1 1   38   16   37 o   16.100   2.0050   12.350   3.5110   19.850   1.9400 -7.504000 4.011000 
1 1 1   38   16   38 o   15.350   1.8400   13.450   2.9290   17.240   2.2280 -3.795000 3.680000 
1 1 1   38   16   39 o   21.750   1.2260   20.160   1.8430   23.350   1.6170 -3.194000 2.452000 
1 1 1   38   16   40 o   15.430   1.7230   17.100   2.2870   13.750   2.5780 3.346000 3.447000 
1 1 1   38   16   41 o   18.390   1.6660   18.230   2.5270   18.540   2.1730 -0.3103000 3.332000 
1 1 1   38   16   42 o   23.240   1.6380   29.270   1.6790   17.220   2.8140 12.05000 3.277000 
1 1 1   38   16   43 o   9.5620   2.3060   8.5710   3.2720   10.550   3.2500 -1.981000 4.612000 
1 1 1   38   16   44 o   12.950   2.1210   14.980   2.8610   10.920   3.1330 4.064000 4.243000 
1 1 1   38   16   45 o   8.3200   2.2520   9.9560   3.3930   6.6830   2.9620 3.272000 4.504000 
1 1 1   38   16   46 o   15.030   1.9650   13.280   3.1640   16.780   2.3300 -3.499000 3.929000 
1 1 1   38   17    0 o   46.210   1.0700   46.210   1.0700   46.210   1.0700 0.000000 0.000000 
1 1 1   38   17    1 o   36.320   0.8826   36.740   1.2330   35.900   1.2630 0.8438000 1.765000 
1 1 1   38   17    2 o   44.550   0.7380   43.940   1.0520   45.160   1.0350 -1.216000 1.476000 
1 1 1   38   17    3 o   37.340   0.8809   38.050   1.2330   36.620   1.2580 1.430000 1.762000 
1 1 1   38   17    4 o   52.450   0.6658   52.430   0.9267   52.480   0.9560 -0.5514000E-01 1.332000 
1 1 1   38   17    5 o   44.350   0.7561   44.280   1.0860   44.420   1.0520 -0.1406000 1.512000 
1 1 1   38   17    6 o   35.030   0.8745   34.700   1.2250   35.370   1.2480 -0.6737000 1.749000 
1 1 1   38   17    7 o   43.200   0.7590   44.610   1.0640   41.790   1.0820 2.821000 1.518000 
1 1 1   38   17    8 o   48.230   0.6994   47.890   0.9945   48.580   0.9836 -0.6964000 1.399000 
1 1 1   38   17    9 o   23.680   1.2790   23.410   1.8170   23.940   1.8010 -0.5256000 2.558000 
1 1 1   38   17   10 o   37.920   0.8508   38.240   1.2320   37.600   1.1740 0.6478000 1.702000 
1 1 1   38   17   11 o   63.430   0.5993   63.420   0.8442   63.450   0.8509 -0.3140000E-01 1.199000 
1 1 1   38   17   12 o   36.170   0.8736   35.450   1.2450   36.900   1.2260 -1.447000 1.747000 
1 1 1   38   17   13 o   43.120   0.7699   42.430   1.1060   43.800   1.0720 -1.377000 1.540000 
1 1 1   38   17   14 o   81.210   0.5767   81.240   0.8225   81.180   0.8086 0.6445000E-01 1.153000 
1 1 1   38   17   15 o   11.270   2.4110   10.020   3.5220   12.520   3.2920 -2.498000 4.821000 
1 1 1   38   17   16 o   61.390   0.6082   60.890   0.8783   61.880   0.8415 -0.9884000 1.216000 
1 1 1   38   17   17 o   32.290   0.9671   30.660   1.4490   33.930   1.2810 -3.274000 1.934000 
1 1 1   38   17   18 o   37.820   0.8269   37.740   1.1780   37.900   1.1610 -0.1521000 1.654000 
1 1 1   38   17   19 o   25.020   1.2290   26.680   1.6210   23.370   1.8490 3.305000 2.459000 
1 1 1   38   17   20 o   58.770   0.6218   58.830   0.8743   58.710   0.8845 0.1250000 1.244000 
1 1 1   38   17   21 o   16.310   1.9120   17.860   2.4190   14.760   2.9610 3.098000 3.823000 
1 1 1   38   17   22 o   24.710   1.2310   24.100   1.7880   25.320   1.6920 -1.220000 2.462000 
1 1 1   38   17   23 o   16.180   1.9560   17.000   2.7300   15.360   2.8040 1.640000 3.913000 
1 1 1   38   17   24 o   46.170   0.7336   45.510   1.0640   46.820   1.0110 -1.311000 1.467000 
1 1 1   38   17   25 o   34.820   0.9138   35.550   1.2970   34.090   1.2870 1.460000 1.828000 
1 1 1   38   17   26 f   24.020   1.3020   23.820   1.8980   24.220   1.7810 -0.4065000 2.603000 
1 1 1   38   17   27 o   25.930   1.2030   27.570   1.6010   24.280   1.7960 3.295000 2.406000 
1 1 1   38   17   28 o   55.770   0.6991   56.540   0.9508   55.000   1.0250 1.545000 1.398000 
1 1 1   38   17   29 o   28.690   1.0850   28.430   1.5840   28.960   1.4830 -0.5352000 2.170000 
1 1 1   38   17   30 o   17.870   1.7430   15.120   2.8780   20.610   1.9660 -5.484000 3.486000 
1 1 1   38   17   31 o   26.470   1.1230   25.250   1.6870   27.680   1.4840 -2.428000 2.247000 
1 1 1   38   17   32 o   8.9900   2.3070   7.3720   3.1350   10.610   3.3870 -3.238000 4.615000 
1 1 1   38   17   33 o   14.510   2.3450   12.230   3.6820   16.790   2.9040 -4.557000 4.689000 
1 1 1   38   17   34 o   6.2270   1.9970   5.5820   2.6490   6.8720   2.9900 -1.290000 3.995000 
1 1 1   38   17   35 o   7.6780   2.2220   7.6260   3.1600   7.7310   3.1250 -0.1046000 4.445000 
1 1 1   38   17   36 o   21.920   1.4560   22.370   2.2970   21.480   1.7880 0.8937000 2.911000 
1 1 1   38   17   37 o   17.010   1.7830   13.490   3.0170   20.540   1.9020 -7.046000 3.566000 
1 1 1   38   17   38 o   15.570   1.7540   14.830   2.5730   16.300   2.3850 -1.463000 3.508000 
1 1 1   38   17   39 o   18.680   1.4830   19.290   1.9810   18.060   2.2090 1.226000 2.967000 
1 1 1   38   17   40 o   4.7640   1.6480   5.4200   2.5750   4.1090   2.0570 1.311000 3.295000 
1 1 1   38   17   41 o   7.7810   2.3100   6.6440   3.0170   8.9180   3.4990 -2.274000 4.620000 
1 1 1   38   17   42 o   19.240   1.4740   19.440   2.1360   19.050   2.0310 0.3893000 2.948000 
1 1 1   38   17   43 o   11.280   2.1780   8.9970   3.3250   13.560   2.8150 -4.561000 4.356000 
1 1 1   38   17   44 o   7.0560   2.1580   7.6880   3.2060   6.4240   2.8910 1.264000 4.317000 
1 1 1   38   17   45 o   14.540   2.0110   14.950   2.8250   14.130   2.8620 0.8185000 4.022000 
1 1 1   38   18    0 o   95.050   0.8381   95.050   0.8381   95.050   0.8381 0.000000 0.000000 
1 1 1   38   18    1 o   43.020   0.7753   44.800   1.0660   41.240   1.1260 3.565000 1.551000 
1 1 1   38   18    2 o   31.010   1.0440   30.700   1.5270   31.310   1.4250 -0.6082000 2.088000 
1 1 1   38   18    3 o   39.390   0.8378   39.400   1.1760   39.390   1.1940 0.1067000E-01 1.676000 
1 1 1   38   18    4 o   35.410   0.8787   35.230   1.2320   35.590   1.2530 -0.3575000 1.757000 
1 1 1   38   18    5 o   80.500   0.5759   81.090   0.8065   79.900   0.8223 1.190000 1.152000 
1 1 1   38   18    6 o   42.000   0.7679   41.100   1.0840   42.890   1.0880 -1.790000 1.536000 
1 1 1   38   18    7 o   49.040   0.7061   49.290   0.9944   48.800   1.0030 0.4949000 1.412000 
1 1 1   38   18    8 o   29.440   1.0550   29.140   1.5140   29.740   1.4710 -0.6079000 2.111000 
1 1 1   38   18    9 o   36.140   0.8803   35.430   1.2270   36.850   1.2630 -1.413000 1.761000 
1 1 1   38   18   10 f   16.930   1.9060   16.170   2.8090   17.680   2.5780 -1.505000 3.813000 
1 1 1   38   18   11 o   57.860   0.6405   56.910   0.9227   58.810   0.8887 -1.903000 1.281000 
1 1 1   38   18   12 o   16.900   1.8920   19.100   2.2570   14.690   3.0360 4.412000 3.783000 
1 1 1   38   18   13 o   16.750   1.9070   16.570   2.7160   16.930   2.6790 -0.3580000 3.815000 
1 1 1   38   18   14 o   48.040   0.7133   47.330   1.0400   48.760   0.9760 -1.426000 1.427000 
1 1 1   38   18   15 o   34.300   0.8959   34.760   1.3050   33.840   1.2280 0.9268000 1.792000 
1 1 1   38   18   16 o   52.010   0.6721   53.050   0.9786   50.970   0.9217 2.083000 1.344000 
1 1 1   38   18   17 o   22.800   1.3570   22.190   2.0350   23.410   1.7970 -1.220000 2.715000 
1 1 1   38   18   18 o   13.440   2.1820   13.540   3.1650   13.340   3.0030 0.2021000 4.364000 
1 1 1   38   18   19 o   27.340   1.1330   29.180   1.5360   25.490   1.6660 3.696000 2.266000 
1 1 1   38   18   20 o   30.860   0.9956   29.230   1.4950   32.490   1.3150 -3.266000 1.991000 
1 1 1   38   18   21 o   7.8930   2.3090   7.8620   3.2740   7.9230   3.2580 -0.6098000E-01 4.619000 
1 1 1   38   18   22 o   15.670   2.1750   14.500   3.5230   16.840   2.5530 -2.337000 4.351000 
1 1 1   38   18   23 o   10.350   2.5010   12.690   3.7850   8.0240   3.2720 4.662000 5.003000 
1 1 1   38   18   24 o   34.890   0.9160   35.340   1.3100   34.440   1.2810 0.8986000 1.832000 
1 1 1   38   18   25 o   17.350   1.8860   14.930   3.1240   19.770   2.1150 -4.837000 3.772000 
1 1 1   38   18   26 o   41.880   0.8104   41.620   1.1890   42.150   1.1020 -0.5225000 1.621000 
1 1 1   38   18   27 o   52.290   0.7139   52.450   0.9555   52.130   1.0610 0.3241000 1.428000 
1 1 1   38   18   28 o   27.200   1.1290   26.730   1.6730   27.670   1.5160 -0.9473000 2.258000 
1 1 1   38   18   29 o   22.260   1.3760   23.210   1.9330   21.300   1.9580 1.909000 2.752000 
1 1 1   38   18   30 o   27.890   1.1260   26.440   1.6990   29.350   1.4790 -2.916000 2.252000 
1 1 1   38   18   31 o   48.190   0.7047   47.340   1.0530   49.040   0.9371 -1.702000 1.409000 
1 1 1   38   18   32 o   34.900   0.8771   34.090   1.2710   35.700   1.2090 -1.609000 1.754000 
1 1 1   38   18   33 o   19.270   1.6980   18.570   2.6760   19.970   2.0930 -1.393000 3.397000 
1 1 1   38   18   34 o   20.890   1.3410   21.900   1.8300   19.880   1.9600 2.029000 2.681000 
1 1 1   38   18   35 f   17.700   1.7910   16.460   2.9760   18.940   1.9940 -2.482000 3.583000 
1 1 1   38   18   36 o   28.640   1.0860   28.560   1.6910   28.730   1.3640 -0.1747000 2.172000 
1 1 1   38   18   37 o   18.030   1.5650   18.420   2.2060   17.650   2.2210 0.7700000 3.131000 
1 1 1   38   18   38 o   15.960   1.7370   15.960   2.4250   15.970   2.4880 -0.4777000E-02 3.474000 
1 1 1   38   18   39 o   7.2330   2.1360   6.3330   2.8450   8.1330   3.1870 -1.800000 4.273000 
1 1 1   38   18   40 o   7.7290   2.1420   9.2300   3.2420   6.2290   2.7990 3.001000 4.284000 
1 1 1   38   18   41 o   9.9160   2.2130   12.420   3.1730   7.4170   3.0860 4.999000 4.426000 
1 1 1   38   18   42 o   18.910   1.4890   19.620   2.0400   18.210   2.1700 1.413000 2.978000 
1 1 1   38   18   43 o   8.8380   2.1500   11.530   3.2780   6.1430   2.7820 5.390000 4.299000 
1 1 1   38   18   44 o   8.7890   2.3120   10.330   3.4510   7.2440   3.0780 3.090000 4.624000 
1 1 1   38   18   45 o   19.670   1.4900   18.630   2.2570   20.700   1.9480 -2.065000 2.981000 
1 1 1   38   19    0 o   35.380   1.2500   35.380   1.2500   35.380   1.2500 0.000000 0.000000 
1 1 1   38   19    1 o   28.240   1.1310   27.840   1.5820   28.640   1.6170 -0.7984000 2.262000 
1 1 1   38   19    2 o   42.130   0.8099   42.050   1.1680   42.220   1.1230 -0.1664000 1.620000 
1 1 1   38   19    3 o   44.420   0.7387   44.260   1.0650   44.590   1.0240 -0.3280000 1.477000 
1 1 1   38   19    4 o   33.470   0.9583   33.720   1.3710   33.210   1.3390 0.5033000 1.917000 
1 1 1   38   19    5 o   51.950   0.6712   51.420   0.9713   52.480   0.9265 -1.068000 1.342000 
1 1 1   38   19    6 o   29.000   1.1120   29.300   1.5670   28.700   1.5780 0.5989000 2.224000 
1 1 1   38   19    7 o   30.610   1.0630   31.720   1.4340   29.500   1.5700 2.219000 2.126000 
1 1 1   38   19    8 o   27.900   1.1790   29.310   1.6130   26.490   1.7200 2.825000 2.358000 
1 1 1   38   19    9 o   43.490   0.7826   42.460   1.1470   44.530   1.0650 -2.068000 1.565000 
1 1 1   38   19   10 o   77.150   0.5925   76.570   0.8359   77.720   0.8400 -1.150000 1.185000 
1 1 1   38   19   11 o   51.200   0.7087   50.400   1.0390   51.990   0.9639 -1.588000 1.417000 
1 1 1   38   19   12 o   19.510   1.5490   20.560   2.1940   18.460   2.1870 2.095000 3.098000 
1 1 1   38   19   13 o   57.980   0.6331   57.110   0.9083   58.840   0.8823 -1.724000 1.266000 
1 1 1   38   19   14 o   75.570   0.5848   75.390   0.8273   75.760   0.8268 -0.3715000 1.170000 
1 1 1   38   19   15 o   20.180   1.5690   21.210   2.0960   19.150   2.3360 2.065000 3.138000 
1 1 1   38   19   16 o   62.200   0.6113   62.030   0.8732   62.370   0.8557 -0.3408000 1.223000 
1 1 1   38   19   17 o   35.650   0.8646   35.640   1.2900   35.660   1.1520 -0.1276000E-01 1.729000 
1 1 1   38   19   18 o   13.670   2.3180   11.070   3.8630   16.270   2.5650 -5.198000 4.637000 
1 1 1   38   19   19 o   22.320   1.4740   18.440   2.4500   26.190   1.6410 -7.751000 2.949000 
1 1 1   38   19   20 o   8.5800   2.3260   6.8910   3.0730   10.270   3.4930 -3.377000 4.652000 
1 1 1   38   19   21 o   20.870   1.8380   15.930   3.1730   25.800   1.8560 -9.868000 3.676000 
1 1 1   38   19   22 o   31.390   1.0560   30.840   1.5830   31.950   1.3970 -1.109000 2.111000 
1 1 1   38   19   23 o   27.530   1.1090   28.910   1.5320   26.150   1.6050 2.761000 2.218000 
1 1 1   38   19   24 o   10.060   2.3540   7.8550   3.3590   12.270   3.2990 -4.410000 4.709000 
1 1 1   38   19   25 o   26.670   1.1880   26.900   1.7280   26.450   1.6310 0.4446000 2.376000 
1 1 1   38   19   26 o   29.340   1.3270   23.890   2.2050   34.790   1.4770 -10.91000 2.654000 
1 1 1   38   19   27 o   20.210   1.5530   20.290   2.2590   20.130   2.1310 0.1666000 3.106000 
1 1 1   38   19   28 o   30.780   0.9981   30.290   1.4640   31.260   1.3570 -0.9633000 1.996000 
1 1 1   38   19   29 o   45.360   0.7111   46.230   1.0170   44.490   0.9939 1.740000 1.422000 
1 1 1   38   19   30 o   36.330   0.8276   37.630   1.1860   35.030   1.1540 2.595000 1.655000 
1 1 1   38   19   31 f   36.750   0.8338   36.620   1.1990   36.890   1.1590 -0.2757000 1.668000 
1 1 1   38   19   32 o   18.380   1.8920   11.730   3.4030   25.020   1.6550 -13.30000 3.784000 
1 1 1   38   19   33 o   17.580   1.6880   18.410   2.2380   16.750   2.5270 1.662000 3.375000 
1 1 1   38   19   34 o   16.970   1.7990   14.770   2.8990   19.180   2.1330 -4.414000 3.599000 
1 1 1   38   19   35 o   25.840   1.2020   23.840   1.9450   27.830   1.4110 -3.995000 2.403000 
1 1 1   38   19   36 o   21.050   1.2890   21.470   1.8270   20.630   1.8200 0.8374000 2.579000 
1 1 1   38   19   37 o   21.090   1.2930   21.190   1.8980   20.980   1.7570 0.2066000 2.586000 
1 1 1   38   19   38 o   10.590   2.2650   12.180   3.1680   9.0030   3.2390 3.175000 4.531000 
1 1 1   38   19   39 o   11.910   4.2180   11.910   4.2180  ?   ?       ?      ? 
1 1 1   38   19   40 o   20.030   1.6970   23.800   2.1570   16.270   2.6200 7.530000 3.394000 
1 1 1   38   19   41 o   19.690   1.4090   20.610   1.8880   18.760   2.0920 1.854000 2.818000 
1 1 1   38   19   42 o   21.670   1.3140   22.410   1.7780   20.940   1.9350 1.470000 2.628000 
1 1 1   38   19   43 o   7.5410   2.1950   8.0200   3.1940   7.0620   3.0100 0.9582000 4.389000 
1 1 1   38   19   44 o   29.760   1.0530   31.080   1.5430   28.450   1.4330 2.624000 2.106000 
1 1 1   38   20    0 o   12.800   3.3750   12.800   3.3750   12.800   3.3750 0.000000 0.000000 
1 1 1   38   20    1 o   51.190   0.6846   51.440   1.0040   50.930   0.9313 0.5087000 1.369000 
1 1 1   38   20    2 o   26.220   1.1670   26.040   1.6670   26.390   1.6350 -0.3554000 2.335000 
1 1 1   38   20    3 o   46.590   0.7399   45.560   1.0410   47.630   1.0510 -2.067000 1.480000 
1 1 1   38   20    4 o   14.870   2.0920   16.060   2.7140   13.680   3.1840 2.379000 4.184000 
1 1 1   38   20    5 o   33.050   0.9607   33.800   1.3240   32.300   1.3920 1.504000 1.921000 
1 1 1   38   20    6 o   29.820   1.0850   30.040   1.4990   29.600   1.5700 0.4403000 2.170000 
1 1 1   38   20    7 o   16.270   1.9860   13.670   3.2660   18.870   2.2630 -5.198000 3.973000 
1 1 1   38   20    8 o   38.710   0.8253   38.950   1.1370   38.460   1.1970 0.4943000 1.651000 
1 1 1   38   20    9 o   30.970   1.0100   31.510   1.4330   30.430   1.4240 1.081000 2.021000 
1 1 1   38   20   10 o   25.920   1.1730   24.950   1.7700   26.890   1.5390 -1.943000 2.345000 
1 1 1   38   20   11 o   83.710   0.5819   83.550   0.8171   83.870   0.8286 -0.3198000 1.164000 
1 1 1   38   20   12 o   35.030   0.9196   35.830   1.3050   34.240   1.2960 1.587000 1.839000 
1 1 1   38   20   13 o   53.370   0.6788   53.310   0.9874   53.440   0.9316 -0.1342000 1.358000 
1 1 1   38   20   14 o   24.720   1.2870   24.930   1.8390   24.500   1.8010 0.4255000 2.574000 
1 1 1   38   20   15 o   9.2590   2.4040   9.9250   3.4630   8.5930   3.3360 1.332000 4.809000 
1 1 1   38   20   16 o   33.780   0.9397   35.970   1.2770   31.600   1.3790 4.371000 1.879000 
1 1 1   38   20   17 f   38.330   1.0070   37.310   1.5090   39.340   1.3340 -2.027000 2.014000 
1 1 1   38   20   18 o   34.700   0.8893   35.350   1.2840   34.040   1.2310 1.313000 1.779000 
1 1 1   38   20   19 o   10.820   2.4340   10.120   3.4850   11.520   3.3980 -1.395000 4.867000 
1 1 1   38   20   20 o   18.880   2.2440   14.770   3.9310   23.000   2.1630 -8.224000 4.487000 
1 1 1   38   20   21 o   16.030   1.9480   15.960   2.7100   16.100   2.7990 -0.1441000 3.896000 
1 1 1   38   20   22 o   62.450   0.6070   62.650   0.8698   62.250   0.8469 0.3981000 1.214000 
1 1 1   38   20   23 o   36.670   0.8812   36.820   1.2810   36.530   1.2110 0.2936000 1.762000 
1 1 1   38   20   24 o   7.4880   2.2710   7.4710   3.2450   7.5060   3.1790 -0.3564000E-01 4.542000 
1 1 1   38   20   25 o   39.710   1.3790   27.800   2.4080   51.610   1.3450 -23.81000 2.759000 
1 1 1   38   20   26 o   6.6540   2.1030   7.5860   3.2310   5.7210   2.6920 1.865000 4.205000 
1 1 1   38   20   27 o   35.270   0.8828   35.580   1.2860   34.960   1.2090 0.6164000 1.766000 
1 1 1   38   20   28 o   18.810   1.6980   16.300   2.8320   21.320   1.8730 -5.021000 3.396000 
1 1 1   38   20   29 o   45.610   0.7178   45.110   1.0380   46.110   0.9923 -0.9951000 1.436000 
1 1 1   38   20   30 o   38.560   0.8030   38.570   1.1610   38.540   1.1100 0.2699000E-01 1.606000 
1 1 1   38   20   31 o   30.760   1.1260   30.300   1.6140   31.220   1.5700 -0.9194000 2.252000 
1 1 1   38   20   32 o   13.290   2.1650   15.570   2.8110   11.010   3.2950 4.555000 4.331000 
1 1 1   38   20   33 o   8.9880   2.0800   12.110   3.1460   5.8650   2.7220 6.246000 4.160000 
1 1 1   38   20   34 o   19.600   1.5940   19.110   2.5540   20.080   1.9080 -0.9734000 3.188000 
1 1 1   38   20   35 o   20.360   1.4620   21.100   2.1640   19.610   1.9660 1.483000 2.923000 
1 1 1   38   20   36 o   14.290   1.9040   12.230   3.0450   16.350   2.2850 -4.122000 3.807000 
1 1 1   38   20   37 o   10.230   2.1930   7.9210   3.2000   12.540   3.0000 -4.617000 4.386000 
1 1 1   38   20   38 f   13.170   2.3880   17.040   3.2150   9.3000   3.5320 7.741000 4.776000 
1 1 1   38   20   39 o   9.6600   4.0370   9.6600   4.0370  ?   ?       ?      ? 
1 1 1   38   20   40 o   5.8710   1.9390   7.4490   3.2330   4.2930   2.1420 3.156000 3.879000 
1 1 1   38   20   41 o   24.230   1.1470   26.360   1.4400   22.100   1.7870 4.263000 2.295000 
1 1 1   38   20   42 o   7.2140   2.1820   9.1360   3.5200   5.2920   2.5790 3.844000 4.363000 
1 1 1   38   20   43 o   8.7100   2.3350   9.9550   3.5190   7.4650   3.0720 2.490000 4.671000 
1 1 1   38   20   44 o   31.000   1.0440   29.600   1.6830   32.400   1.2360 -2.800000 2.088000 
1 1 1   38   21    0 o   34.700   1.2790   34.700   1.2790   34.700   1.2790 0.000000 0.000000 
1 1 1   38   21    1 o   48.600   0.7126   49.660   0.9835   47.530   1.0310 2.126000 1.425000 
1 1 1   38   21    2 o   20.470   1.5500   20.770   2.1310   20.180   2.2500 0.5943000 3.099000 
1 1 1   38   21    3 o   38.330   0.8728   40.650   1.1790   36.010   1.2880 4.635000 1.746000 
1 1 1   38   21    4 o   46.260   0.7547   46.800   1.0880   45.720   1.0460 1.081000 1.509000 
1 1 1   38   21    5 o   39.330   0.8205   41.020   1.1440   37.640   1.1760 3.387000 1.641000 
1 1 1   38   21    6 o   20.850   1.5430   22.410   2.0140   19.290   2.3370 3.119000 3.085000 
1 1 1   38   21    7 o   27.440   1.1450   28.050   1.5880   26.830   1.6510 1.215000 2.291000 
1 1 1   38   21    8 o   31.150   1.0260   30.060   1.5060   32.230   1.3940 -2.173000 2.052000 
1 1 1   38   21    9 o   22.530   1.3780   23.160   1.9130   21.900   1.9820 1.253000 2.755000 
1 1 1   38   21   10 o   23.220   1.3360   23.140   1.8980   23.290   1.8800 -0.1448000 2.671000 
1 1 1   38   21   11 o   68.280   0.5946   68.150   0.8590   68.410   0.8224 -0.2603000 1.189000 
1 1 1   38   21   12 f   20.520   1.5500   22.360   1.9850   18.670   2.3800 3.688000 3.099000 
1 1 1   38   21   13 o   61.840   0.6217   62.510   0.8818   61.180   0.8767 1.334000 1.243000 
1 1 1   38   21   14 o   17.550   1.8200   14.580   2.9680   20.520   2.1060 -5.935000 3.640000 
1 1 1   38   21   15 o   16.400   2.2090   13.990   3.4960   18.800   2.7020 -4.813000 4.418000 
1 1 1   38   21   16 o   15.620   1.9900   12.880   3.3150   18.350   2.2040 -5.469000 3.980000 
1 1 1   38   21   17 o   56.860   0.6402   57.620   0.9218   56.100   0.8887 1.520000 1.280000 
1 1 1   38   21   18 o   32.040   0.9490   32.980   1.3120   31.110   1.3710 1.875000 1.898000 
1 1 1   38   21   19 o   13.350   2.4790   13.800   3.5830   12.900   3.4280 0.9062000 4.958000 
1 1 1   38   21   20 o   46.000   0.7090   47.580   0.9742   44.420   1.0300 3.151000 1.418000 
1 1 1   38   21   21 o   32.410   0.9612   30.950   1.4250   33.870   1.2900 -2.922000 1.922000 
1 1 1   38   21   22 o   16.940   1.8940   15.330   2.9940   18.560   2.3200 -3.228000 3.788000 
1 1 1   38   21   23 o   23.990   1.3310   23.910   1.9940   24.080   1.7620 -0.1685000 2.661000 
1 1 1   38   21   24 f   24.630   1.6940   26.450   1.9660   22.800   2.7580 3.651000 3.387000 
1 1 1   38   21   25 o   5.6930   1.8920   4.8620   2.4130   6.5240   2.9150 -1.662000 3.784000 
1 1 1   38   21   26 o   32.200   0.9525   32.540   1.3530   31.860   1.3410 0.6815000 1.905000 
1 1 1   38   21   27 o   47.320   0.7099   46.780   1.0390   47.850   0.9675 -1.069000 1.420000 
1 1 1   38   21   28 o   23.140   1.4060   18.910   2.3910   27.360   1.4800 -8.456000 2.812000 
1 1 1   38   21   29 o   42.870   0.7506   42.840   1.0950   42.890   1.0270 -0.5161000E-01 1.501000 
1 1 1   38   21   30 o   19.670   1.5500   17.940   2.4810   21.390   1.8600 -3.449000 3.101000 
1 1 1   38   21   31 o   18.240   1.6310   16.720   2.4740   19.750   2.1260 -3.038000 3.262000 
1 1 1   38   21   32 o   27.040   1.0790   25.090   1.6450   28.990   1.3970 -3.898000 2.158000 
1 1 1   38   21   33 o   13.040   2.0980   15.400   2.5520   10.680   3.3320 4.720000 4.197000 
1 1 1   38   21   34 o   31.610   1.0070   31.150   1.5410   32.070   1.2970 -0.9210000 2.014000 
1 1 1   38   21   35 o   15.190   1.8570   17.020   2.3260   13.360   2.8960 3.665000 3.714000 
1 1 1   38   21   36 o   19.180   1.4120   21.070   1.8660   17.280   2.1200 3.796000 2.824000 
1 1 1   38   21   37 o   20.330   1.3570   20.440   1.9610   20.220   1.8750 0.2197000 2.713000 
1 1 1   38   21   38 o   14.160   2.2810   13.390   3.3090   14.940   3.1420 -1.548000 4.563000 
1 1 1   38   21   39 o   8.2800   2.2640   7.1640   3.0680   9.3960   3.3300 -2.232000 4.528000 
1 1 1   38   21   40 o   7.0870   2.1820   6.6160   3.0450   7.5580   3.1260 -0.9422000 4.364000 
1 1 1   38   21   41 o   10.880   2.4250   10.540   3.5920   11.220   3.2600 -0.6795000 4.851000 
1 1 1   38   21   42 o   9.2570   2.4160   9.0090   3.5130   9.5040   3.3180 -0.4957000 4.832000 
1 1 1   38   21   43 o   7.5880   2.1840   6.6930   2.9340   8.4830   3.2350 -1.789000 4.367000 
1 1 1   38   22    0 f   33.180   1.3550   33.180   1.3550   33.180   1.3550 0.000000 0.000000 
1 1 1   38   22    1 o   20.430   1.5430   21.330   2.0790   19.520   2.2800 1.814000 3.086000 
1 1 1   38   22    2 o   28.400   1.1390   28.390   1.6430   28.410   1.5790 -0.2017000E-01 2.279000 
1 1 1   38   22    3 o   34.560   0.9492   34.540   1.3340   34.590   1.3500 -0.4440000E-01 1.898000 
1 1 1   38   22    4 o   40.510   0.8273   39.690   1.2270   41.320   1.1100 -1.628000 1.655000 
1 1 1   38   22    5 o   48.120   0.7358   48.320   1.0170   47.930   1.0640 0.3837000 1.472000 
1 1 1   38   22    6 o   42.380   0.7925   41.000   1.1730   43.770   1.0660 -2.767000 1.585000 
1 1 1   38   22    7 o   21.170   1.5140   21.710   2.0370   20.630   2.2420 1.083000 3.029000 
1 1 1   38   22    8 o   12.960   2.3660   12.770   3.4350   13.150   3.2540 -0.3809000 4.732000 
1 1 1   38   22    9 o   14.170   2.2260   16.470   2.7850   11.880   3.4750 4.590000 4.453000 
1 1 1   38   22   10 o   11.150   2.5000   11.570   3.5810   10.730   3.4890 0.8436000 5.000000 
1 1 1   38   22   11 o   19.500   1.6990   19.020   2.5460   19.980   2.2500 -0.9638000 3.398000 
1 1 1   38   22   12 o   20.060   1.7330   21.460   2.1040   18.660   2.7530 2.805000 3.465000 
1 1 1   38   22   13 o   64.130   0.6590   64.970   0.8346   63.290   1.0200 1.687000 1.318000 
1 1 1   38   22   14 o   12.900   2.0520   17.940   2.5230   7.8600   3.2380 10.08000 4.105000 
1 1 1   38   22   15 o   41.200   0.8243   41.240   1.1980   41.160   1.1330 0.8179000E-01 1.649000 
1 1 1   38   22   16 o   18.400   1.8620   18.620   2.5750   18.170   2.6920 0.4480000 3.725000 
1 1 1   38   22   17 o   46.920   0.7589   46.840   1.0570   46.990   1.0890 -0.1519000 1.518000 
1 1 1   38   22   18 o   47.570   0.7078   48.060   1.0070   47.080   0.9947 0.9777000 1.416000 
1 1 1   38   22   19 o   9.3450   2.3740   8.5390   3.3300   10.150   3.3850 -1.612000 4.748000 
1 1 1   38   22   20 o   64.550   0.5871   64.840   0.8296   64.260   0.8312 0.5789000 1.174000 
1 1 1   38   22   21 o   51.740   0.6738   51.020   0.9728   52.450   0.9325 -1.432000 1.348000 
1 1 1   38   22   22 o   10.570   2.4590   9.7770   3.5000   11.360   3.4550 -1.580000 4.918000 
1 1 1   38   22   23 o   17.550   1.8070   17.710   2.6210   17.380   2.4860 0.3259000 3.613000 
1 1 1   38   22   24 f   40.870   0.8054   41.540   1.1580   40.190   1.1200 1.344000 1.611000 
1 1 1   38   22   25 o   26.790   1.1330   27.100   1.6400   26.480   1.5630 0.6231000 2.265000 
1 1 1   38   22   26 o   22.540   1.3760   20.340   2.1690   24.730   1.6930 -4.392000 2.752000 
1 1 1   38   22   27 o   34.660   0.8948   33.050   1.3590   36.270   1.1640 -3.222000 1.790000 
1 1 1   38   22   28 o   8.8920   2.3510   9.0190   3.3810   8.7660   3.2660 0.2527000 4.701000 
1 1 1   38   22   29 o   29.980   1.0810   30.920   1.4030   29.030   1.6450 1.890000 2.163000 
1 1 1   38   22   30 o   6.2680   2.0230   6.3130   2.8960   6.2240   2.8260 0.8915000E-01 4.046000 
1 1 1   38   22   31 o   24.870   1.1610   24.030   1.7520   25.710   1.5250 -1.676000 2.323000 
1 1 1   38   22   32 o   7.1200   2.1450   7.5080   3.1170   6.7330   2.9470 0.7755000 4.290000 
1 1 1   38   22   33 o   19.650   1.5880   21.750   1.8880   17.560   2.5540 4.182000 3.176000 
1 1 1   38   22   34 o   6.9430   2.1260   6.6750   2.9690   7.2110   3.0450 -0.5359000 4.253000 
1 1 1   38   22   35 o   17.920   1.5090   17.610   2.2530   18.240   2.0060 -0.6257000 3.017000 
1 1 1   38   22   36 o   11.620   2.2430   12.430   3.1850   10.810   3.1590 1.622000 4.486000 
1 1 1   38   22   37 o   27.470   1.3580   31.100   1.9490   23.830   1.8920 7.274000 2.717000 
1 1 1   38   22   38 o   12.840   2.1920   16.030   2.9220   9.6440   3.2680 6.390000 4.384000 
1 1 1   38   22   39 o   5.3910   1.8460   6.1560   2.9060   4.6260   2.2770 1.530000 3.692000 
1 1 1   38   22   40 o   22.840   1.3850   21.240   2.2110   24.430   1.6700 -3.188000 2.771000 
1 1 1   38   22   41 o   9.7940   2.3570   9.7870   3.2900   9.8010   3.3750 -0.1463000E-01 4.713000 
1 1 1   38   22   42 o   22.500   1.2610   22.960   1.6830   22.040   1.8800 0.9205000 2.523000 
1 1 1   38   23    0 o   51.920   0.9977   51.920   0.9977   51.920   0.9977 0.000000 0.000000 
1 1 1   38   23    1 o   8.8680   2.3640   7.1730   3.1780   10.560   3.5010 -3.390000 4.729000 
1 1 1   38   23    2 o   18.410   1.7140   17.610   2.5070   19.200   2.3390 -1.591000 3.429000 
1 1 1   38   23    3 o   28.620   1.1330   27.890   1.6330   29.340   1.5720 -1.451000 2.267000 
1 1 1   38   23    4 o   54.790   0.6613   54.030   0.9470   55.540   0.9232 -1.511000 1.323000 
1 1 1   38   23    5 o   21.480   1.5060   21.730   2.0930   21.220   2.1650 0.5074000 3.012000 
1 1 1   38   23    6 o   64.410   0.6266   65.040   0.8860   63.770   0.8863 1.270000 1.253000 
1 1 1   38   23    7 o   59.130   0.6474   58.820   0.9388   59.450   0.8916 -0.6253000 1.295000 
1 1 1   38   23    8 o   11.120   2.4000   8.6430   3.4140   13.600   3.3740 -4.952000 4.800000 
1 1 1   38   23    9 o   26.890   1.2690   27.110   1.6330   26.670   1.9430 0.4378000 2.538000 
1 1 1   38   23   10 o   20.930   1.5960   21.070   2.1740   20.780   2.3370 0.2888000 3.192000 
1 1 1   38   23   11 o   21.470   1.5970   22.510   1.9880   20.430   2.5000 2.089000 3.194000 
1 1 1   38   23   12 o   39.560   0.8213   40.030   1.1720   39.090   1.1510 0.9414000 1.643000 
1 1 1   38   23   13 o   71.400   0.5993   71.450   0.8512   71.360   0.8438 0.9125000E-01 1.199000 
1 1 1   38   23   14 f   14.690   2.2550   12.660   3.3950   16.710   2.9680 -4.048000 4.510000 
1 1 1   38   23   15 o   32.620   1.0570   29.790   1.6010   35.460   1.3810 -5.666000 2.115000 
1 1 1   38   23   16 o   34.550   0.9343   32.980   1.3630   36.120   1.2780 -3.141000 1.869000 
1 1 1   38   23   17 o   34.660   0.9420   35.670   1.2210   33.650   1.4350 2.019000 1.884000 
1 1 1   38   23   18 o   13.900   2.1200   14.050   3.1480   13.750   2.8400 0.2979000 4.240000 
1 1 1   38   23   19 o   12.000   2.2610   10.750   3.3400   13.260   3.0480 -2.515000 4.521000 
1 1 1   38   23   20 f   59.220   0.6346   60.010   0.8888   58.440   0.9061 1.575000 1.269000 
1 1 1   38   23   21 o   51.930   0.7261   51.320   1.0970   52.540   0.9512 -1.217000 1.452000 
1 1 1   38   23   22 o   12.010   2.3310   14.440   3.1200   9.5730   3.4640 4.869000 4.662000 
1 1 1   38   23   23 o   11.600   2.3410   13.740   3.1660   9.4570   3.4490 4.278000 4.681000 
1 1 1   38   23   24 o   34.380   0.9230   34.090   1.3760   34.670   1.2310 -0.5826000 1.846000 
1 1 1   38   23   25 o   22.240   1.3450   22.880   1.8950   21.600   1.9090 1.279000 2.690000 
1 1 1   38   23   26 f   7.2530   2.1650   6.7380   2.9550   7.7680   3.1650 -1.030000 4.331000 
1 1 1   38   23   27 o   27.860   1.0790   29.190   1.5100   26.530   1.5410 2.658000 2.158000 
1 1 1   38   23   28 o   34.170   1.1690   36.270   1.4810   32.080   1.8100 4.190000 2.339000 
1 1 1   38   23   29 o   6.5350   2.0580   7.5840   3.1750   5.4860   2.6180 2.098000 4.115000 
1 1 1   38   23   30 o   23.210   1.2320   22.080   1.8980   24.330   1.5710 -2.249000 2.464000 
1 1 1   38   23   31 o   26.060   1.2510   22.630   2.1300   29.500   1.3140 -6.871000 2.503000 
1 1 1   38   23   32 o   23.980   1.1460   23.660   1.6900   24.310   1.5480 -0.6540000 2.292000 
1 1 1   38   23   33 o   7.6850   2.1940   8.3430   3.2150   7.0270   2.9860 1.316000 4.387000 
1 1 1   38   23   34 f   11.480   2.2170   12.010   3.1450   10.960   3.1260 1.051000 4.434000 
1 1 1   38   23   35 o   25.520   1.0990   27.450   1.5020   23.580   1.6050 3.870000 2.198000 
1 1 1   38   23   36 o   16.460   1.8180   17.220   2.6860   15.700   2.4490 1.523000 3.635000 
1 1 1   38   23   37 o   10.820   2.4440   12.170   3.4160   9.4770   3.4960 2.693000 4.887000 
1 1 1   38   23   38 o   15.050   2.0370   16.010   3.0330   14.080   2.7190 1.933000 4.074000 
1 1 1   38   23   39 o   15.040   1.9360   13.220   3.0640   16.860   2.3680 -3.642000 3.872000 
1 1 1   38   23   40 o   6.4670   2.0410   6.6580   2.9070   6.2770   2.8660 0.3809000 4.082000 
1 1 1   38   23   41 o   12.700   2.1840   13.040   2.9120   12.370   3.2550 0.6703000 4.368000 
1 1 1   38   23   42 o   12.830   2.1130   14.880   2.5540   10.780   3.3670 4.091000 4.225000 
1 1 1   38   24    0 o   6.8220   3.0760   6.8220   3.0760   6.8220   3.0760 0.000000 0.000000 
1 1 1   38   24    1 o   20.560   1.5480   20.050   2.3350   21.070   2.0330 -1.019000 3.096000 
1 1 1   38   24    2 f   31.750   1.0180   29.950   1.5140   33.550   1.3610 -3.598000 2.036000 
1 1 1   38   24    3 o   29.540   1.1150   30.050   1.4990   29.030   1.6510 1.024000 2.230000 
1 1 1   38   24    4 o   28.950   1.1280   29.470   1.5130   28.440   1.6730 1.025000 2.255000 
1 1 1   38   24    5 f   20.790   1.5490   22.600   2.0170   18.970   2.3520 3.626000 3.099000 
1 1 1   38   24    6 o   43.250   0.8001   43.160   1.0970   43.340   1.1650 -0.1788000 1.600000 
1 1 1   38   24    7 o   59.090   0.6393   59.240   0.9095   58.940   0.8985 0.2998000 1.279000 
1 1 1   38   24    8 o   8.4150   2.3490   7.2960   3.1430   9.5340   3.4920 -2.238000 4.698000 
1 1 1   38   24    9 o   30.090   1.0380   30.160   1.5030   30.030   1.4310 0.1315000 2.076000 
1 1 1   38   24   10 o   30.690   1.0690   29.930   1.5190   31.450   1.5050 -1.515000 2.138000 
1 1 1   38   24   11 o   22.210   1.4410   22.150   2.0330   22.260   2.0430 -0.1052000 2.882000 
1 1 1   38   24   12 o   19.000   1.7030   18.100   2.6060   19.890   2.1920 -1.784000 3.405000 
1 1 1   38   24   13 f   8.2210   2.4110   8.2030   3.3220   8.2400   3.4950 -0.3671000E-01 4.822000 
1 1 1   38   24   14 f   9.8200   2.4610   11.320   3.5210   8.3190   3.4390 3.002000 4.922000 
1 1 1   38   24   15 o   19.650   1.6770   19.190   2.3600   20.110   2.3830 -0.9169000 3.353000 
1 1 1   38   24   16 o   32.910   0.9538   31.970   1.3990   33.840   1.2970 -1.874000 1.908000 
1 1 1   38   24   17 o   37.750   0.8381   38.000   1.1680   37.510   1.2020 0.4918000 1.676000 
1 1 1   38   24   18 o   9.5710   2.4580   9.8170   3.5720   9.3250   3.3790 0.4919000 4.916000 
1 1 1   38   24   19 o   30.540   1.0220   28.960   1.4600   32.120   1.4290 -3.157000 2.043000 
1 1 1   38   24   20 o   41.850   0.9522   40.730   1.5600   42.970   1.0920 -2.246000 1.904000 
1 1 1   38   24   21 o   19.610   1.6170   16.820   2.6040   22.400   1.9160 -5.581000 3.233000 
1 1 1   38   24   22 o   27.400   1.1250   28.090   1.5630   26.710   1.6200 1.386000 2.251000 
1 1 1   38   24   23 o   12.350   2.2160   15.220   2.7640   9.4690   3.4640 5.754000 4.432000 
1 1 1   38   24   24 o   42.520   0.7673   42.050   1.1220   42.990   1.0460 -0.9423000 1.535000 
1 1 1   38   24   25 o   16.380   1.8370   16.050   2.7150   16.710   2.4740 -0.6575000 3.673000 
1 1 1   38   24   26 o   16.970   1.8250   21.010   1.9730   12.930   3.0720 8.079000 3.651000 
1 1 1   38   24   27 o   34.870   1.0650   38.070   1.1610   31.660   1.7850 6.417000 2.130000 
1 1 1   38   24   28 o   26.360   1.1300   27.340   1.5720   25.380   1.6230 1.956000 2.260000 
1 1 1   38   24   29 o   23.470   1.2290   24.120   1.7280   22.810   1.7480 1.316000 2.458000 
1 1 1   38   24   30 o   22.910   1.2030   21.820   1.7960   24.010   1.6000 -2.189000 2.405000 
1 1 1   38   24   31 o   31.240   1.0210   30.460   1.6330   32.030   1.2250 -1.571000 2.042000 
1 1 1   38   24   32 o   7.2810   2.0750   5.6110   2.6340   8.9510   3.2060 -3.340000 4.150000 
1 1 1   38   24   33 o   17.310   1.7110   18.410   2.4850   16.210   2.3540 2.197000 3.423000 
1 1 1   38   24   34 o   8.3780   2.3290   8.7930   3.4650   7.9630   3.1140 0.8302000 4.659000 
1 1 1   38   24   35 o   4.9190   2.4340   4.9190   2.4340  ?   ?       ?      ? 
1 1 1   38   24   36 o   11.430   1.8960   5.4740   2.6530   17.380   2.7110 -11.91000 3.793000 
1 1 1   38   24   37 o   5.3310   1.8020   5.3400   2.5430   5.3220   2.5520 0.1769000E-01 3.603000 
1 1 1   38   24   38 o   24.290   1.1130   22.810   1.6640   25.770   1.4780 -2.959000 2.226000 
1 1 1   38   24   39 o   15.400   1.8290   13.630   2.9040   17.180   2.2250 -3.551000 3.658000 
1 1 1   38   24   40 o   16.260   1.7000   15.780   2.4510   16.740   2.3560 -0.9666000 3.400000 
1 1 1   38   24   41 o   6.0930   1.9540   7.0910   3.0320   5.0950   2.4670 1.996000 3.908000 
1 1 1   38   25    0 o   42.480   1.1790   42.480   1.1790   42.480   1.1790 0.000000 0.000000 
1 1 1   38   25    1 o   18.990   1.6810   19.850   2.2730   18.130   2.4780 1.710000 3.362000 
1 1 1   38   25    2 o   13.040   2.2940   11.130   3.5040   14.950   2.9610 -3.815000 4.588000 
1 1 1   38   25    3 o   49.740   0.7309   49.520   1.0500   49.950   1.0170 -0.4316000 1.462000 
1 1 1   38   25    4 o   8.5270   2.4000   9.0460   3.4310   8.0090   3.3570 1.037000 4.800000 
1 1 1   38   25    5 o   27.320   1.1880   28.100   1.6370   26.530   1.7230 1.575000 2.376000 
1 1 1   38   25    6 o   43.680   0.7937   43.490   1.0890   43.870   1.1550 -0.3853000 1.587000 
1 1 1   38   25    7 o   18.610   1.7010   19.370   2.3350   17.860   2.4730 1.510000 3.401000 
1 1 1   38   25    8 o   24.930   1.2750   24.700   1.7470   25.150   1.8580 -0.4481000 2.550000 
1 1 1   38   25    9 o   17.960   1.7720   17.330   2.6370   18.590   2.3670 -1.256000 3.543000 
1 1 1   38   25   10 o   23.050   1.4010   22.770   1.9610   23.320   2.0000 -0.5500000 2.801000 
1 1 1   38   25   11 o   50.790   0.7166   49.370   1.0140   52.210   1.0130 -2.846000 1.433000 
1 1 1   38   25   12 o   15.020   2.1120   14.780   3.0990   15.270   2.8710 -0.4976000 4.224000 
1 1 1   38   25   13 o   35.130   0.9367   36.730   1.2860   33.530   1.3620 3.199000 1.873000 
1 1 1   38   25   14 o   41.060   0.8176   42.770   1.1440   39.350   1.1680 3.420000 1.635000 
1 1 1   38   25   15 o   15.870   1.9890   16.740   2.7980   15.010   2.8280 1.738000 3.978000 
1 1 1   38   25   16 o   23.510   1.3430   24.720   1.7970   22.310   1.9980 2.406000 2.687000 
1 1 1   38   25   17 o   19.340   1.6590   21.740   2.0900   16.940   2.5760 4.801000 3.317000 
1 1 1   38   25   18 o   16.540   2.0210   19.280   2.6140   13.790   3.0820 5.498000 4.042000 
1 1 1   38   25   19 o   19.910   1.5310   20.200   2.0460   19.620   2.2800 0.5829000 3.063000 
1 1 1   38   25   20 o   26.350   1.1790   26.090   1.7100   26.620   1.6240 -0.5212000 2.358000 
1 1 1   38   25   21 o   35.550   0.8566   35.150   1.2010   35.940   1.2220 -0.7956000 1.713000 
1 1 1   38   25   22 o   27.660   1.1100   29.040   1.5190   26.280   1.6190 2.760000 2.220000 
1 1 1   38   25   23 o   10.090   2.3640   10.730   3.2960   9.4540   3.3900 1.275000 4.728000 
1 1 1   38   25   24 o   30.380   1.0100   29.950   1.4890   30.820   1.3640 -0.8732000 2.020000 
1 1 1   38   25   25 o   5.2400   2.5660  ?   ?    5.2400   2.5660      ?      ? 
1 1 1   38   25   26 o   25.390   1.3740   27.850   1.8690   22.920   2.0140 4.930000 2.748000 
1 1 1   38   25   27 o   20.480   1.4180   19.790   2.1440   21.160   1.8570 -1.368000 2.836000 
1 1 1   38   25   28 o   26.440   1.1010   27.680   1.5170   25.200   1.5950 2.481000 2.201000 
1 1 1   38   25   29 o   27.480   1.0530   27.240   1.5060   27.710   1.4720 -0.4749000 2.106000 
1 1 1   38   25   30 o   20.500   1.4320   20.000   2.1850   21.010   1.8500 -1.005000 2.863000 
1 1 1   38   25   31 o   15.690   1.9430   16.790   2.9120   14.580   2.5740 2.216000 3.887000 
1 1 1   38   25   32 o   37.130   0.8286   36.920   1.2690   37.350   1.0660 -0.4284000 1.657000 
1 1 1   38   25   33 o   7.9660   2.1910   6.7730   2.9350   9.1590   3.2550 -2.386000 4.383000 
1 1 1   38   25   34 o   5.7160   1.9010   4.7400   2.3320   6.6910   3.0030 -1.951000 3.802000 
1 1 1   38   25   35 o   13.600   2.3900   14.530   3.3610   12.680   3.3990 1.845000 4.780000 
1 1 1   38   25   36 o   32.040   1.0210   33.450   1.5000   30.620   1.3840 2.828000 2.041000 
1 1 1   38   25   37 o   15.320   1.8180   15.820   2.4480   14.820   2.6880 0.9989000 3.636000 
1 1 1   38   25   38 o   15.040   1.8640   14.050   2.7850   16.020   2.4790 -1.978000 3.728000 
1 1 1   38   25   39 f   14.980   1.9130   12.640   3.0280   17.310   2.3390 -4.670000 3.826000 
1 1 1   38   25   40 o   6.4940   2.0550   5.9300   2.7410   7.0570   3.0620 -1.127000 4.109000 
1 1 1   38   26    0 o   31.150   1.5510   31.150   1.5510   31.150   1.5510 0.000000 0.000000 
1 1 1   38   26    1 o   23.420   1.4950   21.040   2.1630   25.800   2.0650 -4.764000 2.991000 
1 1 1   38   26    2 o   9.5990   2.4340   7.0550   3.1770   12.140   3.6880 -5.088000 4.868000 
1 1 1   38   26    3 o   54.930   0.7413   54.640   0.9965   55.220   1.0980 -0.5870000 1.483000 
1 1 1   38   26    4 o   15.640   2.0970   20.370   2.1830   10.910   3.5810 9.467000 4.194000 
1 1 1   38   26    5 o   30.760   1.0770   30.740   1.5050   30.780   1.5400 -0.4000000E-01 2.153000 
1 1 1   38   26    6 o   32.170   1.1280   28.140   1.5950   36.210   1.5960 -8.071000 2.256000 
1 1 1   38   26    7 o   24.230   1.4470   24.550   1.8470   23.920   2.2280 0.6334000 2.894000 
1 1 1   38   26    8 o   62.370   0.6358   62.690   0.8717   62.050   0.9257 0.6465000 1.272000 
1 1 1   38   26    9 o   7.3910   2.2120   8.8380   3.4180   5.9430   2.8100 2.895000 4.425000 
1 1 1   38   26   10 o   36.390   0.9364   36.240   1.3240   36.540   1.3240 -0.3020000 1.873000 
1 1 1   38   26   11 o   38.880   0.8678   38.260   1.2500   39.510   1.2040 -1.246000 1.736000 
1 1 1   38   26   12 o   29.510   1.0720   29.720   1.5420   29.300   1.4880 0.4170000 2.143000 
1 1 1   38   26   13 o   33.370   0.9544   34.310   1.3520   32.420   1.3470 1.894000 1.909000 
1 1 1   38   26   14 o   19.220   1.6680   19.400   2.4230   19.040   2.2930 0.3539000 3.336000 
1 1 1   38   26   15 o   33.170   0.9527   32.580   1.4140   33.770   1.2780 -1.182000 1.905000 
1 1 1   38   26   16 o   31.220   1.0600   30.010   1.6290   32.440   1.3570 -2.435000 2.120000 
1 1 1   38   26   17 o   23.950   1.5610   24.950   2.5030   22.950   1.8670 2.006000 3.122000 
1 1 1   38   26   18 o   14.150   2.2000   17.630   2.8810   10.660   3.3260 6.963000 4.401000 
1 1 1   38   26   19 o   21.760   1.3430   20.790   1.9350   22.720   1.8620 -1.933000 2.685000 
1 1 1   38   26   20 o   33.730   0.9121   32.780   1.3430   34.670   1.2340 -1.899000 1.824000 
1 1 1   38   26   21 o   10.930   2.3480   11.420   3.2630   10.440   3.3770 0.9815000 4.696000 
1 1 1   38   26   22 o   23.430   1.2850   23.680   1.8140   23.190   1.8220 0.4891000 2.571000 
1 1 1   38   26   23 o   36.590   0.8572   36.970   1.1870   36.210   1.2370 0.7585000 1.714000 
1 1 1   38   26   24 o   31.500   0.9612   32.840   1.3260   30.170   1.3920 2.674000 1.922000 
1 1 1   38   26   25 o   11.170   2.3710   8.3620   3.3010   13.970   3.4050 -5.611000 4.742000 
1 1 1   38   26   26 o   19.340   1.4540   19.150   2.1100   19.530   2.0000 -0.3738000 2.908000 
1 1 1   38   26   27 o   23.640   1.1960   23.630   1.7150   23.660   1.6690 -0.3181000E-01 2.393000 
1 1 1   38   26   28 o   15.450   2.0720   14.900   3.0020   16.000   2.8550 -1.097000 4.143000 
1 1 1   38   26   29 o   32.880   1.1240   33.960   1.8950   31.800   1.2100 2.169000 2.248000 
1 1 1   38   26   30 o   11.800   2.3180   10.760   3.5540   12.840   2.9780 -2.086000 4.636000 
1 1 1   38   26   31 o   8.7380   2.1400   10.640   3.1190   6.8340   2.9310 3.808000 4.280000 
1 1 1   38   26   32 o   20.720   1.3500   22.650   1.6690   18.790   2.1220 3.857000 2.699000 
1 1 1   38   26   33 o   8.1550   2.2320   7.1400   3.0590   9.1690   3.2500 -2.029000 4.463000 
1 1 1   38   26   34 o   36.690   0.8235   38.430   1.1510   34.950   1.1780 3.484000 1.647000 
1 1 1   38   26   35 o   15.950   2.0420   14.610   3.3510   17.300   2.3340 -2.688000 4.084000 
1 1 1   38   26   36 o   21.500   1.2760   21.660   1.7650   21.340   1.8420 0.3183000 2.551000 
1 1 1   38   26   37 o   18.010   1.5640   18.610   2.1070   17.400   2.3120 1.216000 3.128000 
1 1 1   38   26   38 o   24.680   1.1580   23.770   1.6630   25.580   1.6110 -1.816000 2.315000 
1 1 1   38   26   39 o   21.780   1.2190   21.700   1.8520   21.850   1.5860 -0.1444000 2.438000 
1 1 1   38   26   40 o   20.130   3.7780   20.130   3.7780  ?   ?       ?      ? 
1 1 1   38   27    0 o   35.000   1.3640   35.000   1.3640   35.000   1.3640 0.000000 0.000000 
1 1 1   38   27    1 o   12.930   2.4410   11.690   3.4910   14.160   3.4120 -2.467000 4.882000 
1 1 1   38   27    2 o   10.490   2.6940   10.550   3.7070   10.420   3.9080 0.1260000 5.387000 
1 1 1   38   27    3 o   47.490   0.8330   48.400   1.0860   46.580   1.2630 1.814000 1.666000 
1 1 1   38   27    4 o   14.130   2.3210   18.210   2.7400   10.050   3.7460 8.156000 4.641000 
1 1 1   38   27    5 o   41.410   0.8395   42.530   1.1480   40.290   1.2250 2.243000 1.679000 
1 1 1   38   27    6 o   26.210   1.2320   26.150   1.7410   26.270   1.7430 -0.1203000 2.463000 
1 1 1   38   27    7 o   11.230   2.4820   12.080   3.5000   10.380   3.5210 1.699000 4.965000 
1 1 1   38   27    8 o   37.670   0.9272   38.020   1.2920   37.310   1.3300 0.7119000 1.854000 
1 1 1   38   27    9 o   57.630   0.6472   57.520   0.9123   57.740   0.9182 -0.2160000 1.294000 
1 1 1   38   27   10 o   47.940   0.7461   47.730   1.0550   48.140   1.0550 -0.4093000 1.492000 
1 1 1   38   27   11 o   52.830   0.6868   52.480   0.9578   53.180   0.9845 -0.7071000 1.374000 
1 1 1   38   27   12 o   39.080   0.8141   38.100   1.1710   40.070   1.1310 -1.973000 1.628000 
1 1 1   38   27   13 o   14.020   2.2040   13.560   3.1800   14.470   3.0520 -0.9125000 4.407000 
1 1 1   38   27   14 o   36.320   0.9267   37.800   1.3240   34.840   1.2970 2.952000 1.853000 
1 1 1   38   27   15 o   19.440   1.7660   18.150   2.8750   20.720   2.0510 -2.574000 3.532000 
1 1 1   38   27   16 o   28.550   1.1260   27.680   1.7180   29.430   1.4570 -1.746000 2.253000 
1 1 1   38   27   17 o   7.4340   2.1950   6.5860   2.9490   8.2820   3.2530 -1.696000 4.391000 
1 1 1   38   27   18 o   26.160   1.1390   27.950   1.4680   24.360   1.7430 3.595000 2.279000 
1 1 1   38   27   19 o   13.400   2.2400   13.840   3.0970   12.960   3.2370 0.8746000 4.479000 
1 1 1   38   27   20 o   22.730   1.3030   22.730   1.9440   22.730   1.7350 -0.3471000E-02 2.605000 
1 1 1   38   27   21 o   16.440   1.8100   16.270   2.6350   16.620   2.4830 -0.3539000 3.621000 
1 1 1   38   27   22 f   29.520   0.9953   29.080   1.4690   29.960   1.3440 -0.8760000 1.991000 
1 1 1   38   27   23 o   50.620   0.8947   44.330   1.2760   56.900   1.2540 -12.57000 1.789000 
1 1 1   38   27   24 o   5.7290   2.7330  ?   ?    5.7290   2.7330      ?      ? 
1 1 1   38   27   25 o   22.320   1.4520   21.570   2.1330   23.080   1.9720 -1.508000 2.905000 
1 1 1   38   27   26 o   9.0770   2.3520   10.800   3.5740   7.3540   3.0580 3.447000 4.704000 
1 1 1   38   27   27 o   27.960   1.0240   28.810   1.3090   27.100   1.5760 1.714000 2.049000 
1 1 1   38   27   28 f   23.230   1.2680   23.370   1.8700   23.080   1.7130 0.2926000 2.537000 
1 1 1   38   27   29 o   12.140   2.0790   8.9390   3.2530   15.340   2.5900 -6.406000 4.158000 
1 1 1   38   27   30 o   20.760   1.2690   20.830   1.8080   20.680   1.7830 0.1502000 2.539000 
1 1 1   38   27   31 o   9.5910   2.2120   8.2130   3.1330   10.970   3.1250 -2.755000 4.425000 
1 1 1   38   27   32 o   6.0350   1.9550   4.6660   2.2940   7.4030   3.1660 -2.737000 3.910000 
1 1 1   38   27   33 o   9.1450   2.4260   11.420   3.7410   6.8710   3.0890 4.549000 4.851000 
1 1 1   38   27   34 o   24.910   1.1440   22.790   1.7310   27.020   1.4960 -4.235000 2.288000 
1 1 1   38   27   35 o   9.4250   2.3380   9.9120   3.3270   8.9370   3.2850 0.9750000 4.676000 
1 1 1   38   27   36 o   7.5790   2.1580   7.6520   3.1070   7.5060   2.9970 0.1457000 4.317000 
1 1 1   38   27   37 o   13.420   1.9410   9.4120   3.3130   17.430   2.0250 -8.015000 3.882000 
1 1 1   38   27   38 o   10.330   2.1710   12.990   3.1240   7.6760   3.0160 5.313000 4.343000 
1 1 1   38   27   39 o   11.300   2.4060   11.750   3.6860   10.850   3.0920 0.8957000 4.811000 
1 1 1   38   28    0 o   10.110   3.4990   10.110   3.4990   10.110   3.4990 0.000000 0.000000 
1 1 1   38   28    1 o   30.390   1.1210   29.400   1.6840   31.390   1.4800 -1.984000 2.242000 
1 1 1   38   28    2 o   28.420   1.1820   27.740   1.6520   29.100   1.6910 -1.364000 2.364000 
1 1 1   38   28    3 o   32.060   1.0170   31.730   1.4160   32.380   1.4610 -0.6513000 2.034000 
1 1 1   38   28    4 o   18.270   1.9380   19.690   2.4770   16.860   2.9800 2.830000 3.875000 
1 1 1   38   28    5 o   22.480   1.4330   22.120   2.0450   22.830   2.0080 -0.7121000 2.866000 
1 1 1   38   28    6 o   26.050   1.2470   25.910   1.8850   26.190   1.6350 -0.2792000 2.495000 
1 1 1   38   28    7 o   15.200   2.1180   18.340   2.4790   12.070   3.4340 6.273000 4.236000 
1 1 1   38   28    8 o   47.400   0.7320   47.150   1.0670   47.650   1.0030 -0.5001000 1.464000 
1 1 1   38   28    9 o   58.230   0.6382   57.990   0.8895   58.460   0.9154 -0.4711000 1.276000 
1 1 1   38   28   10 o   27.140   1.1640   26.610   1.6960   27.670   1.5940 -1.059000 2.327000 
1 1 1   38   28   11 o   56.700   0.7017   57.100   0.9101   56.290   1.0680 0.8159000 1.403000 
1 1 1   38   28   12 o   19.400   2.0830   16.320   3.5570   22.480   2.1670 -6.157000 4.165000 
1 1 1   38   28   13 o   51.290   0.8515   54.570   1.3480   48.020   1.0410 6.548000 1.703000 
1 1 1   38   28   14 o   44.150   0.7727   44.070   1.1010   44.230   1.0840 -0.1647000 1.545000 
1 1 1   38   28   15 o   8.7020   2.3050   10.510   3.4560   6.8930   3.0500 3.618000 4.610000 
1 1 1   38   28   16 o   44.420   0.7249   44.980   1.0380   43.860   1.0120 1.117000 1.450000 
1 1 1   38   28   17 o   7.3380   2.1670   6.1230   2.8100   8.5540   3.3000 -2.431000 4.335000 
1 1 1   38   28   18 o   37.110   0.8325   37.130   1.1690   37.090   1.1850 0.4054000E-01 1.665000 
1 1 1   38   28   19 f   22.630   1.2960   21.910   1.8630   23.350   1.8030 -1.442000 2.592000 
1 1 1   38   28   20 o   12.250   2.2280   12.810   2.9400   11.690   3.3490 1.111000 4.456000 
1 1 1   38   28   21 o   8.3190   2.3680   9.2220   3.5570   7.4160   3.1270 1.806000 4.736000 
1 1 1   38   28   22 o   27.310   1.3020   27.740   1.9960   26.870   1.6720 0.8739000 2.603000 
1 1 1   38   28   23 o   19.100   1.6200   20.270   2.3290   17.940   2.2530 2.334000 3.240000 
1 1 1   38   28   24 o   14.130   1.9880   17.630   2.2330   10.630   3.2900 7.001000 3.976000 
1 1 1   38   28   25 o   7.7310   2.1720   8.9930   3.2460   6.4680   2.8880 2.525000 4.344000 
1 1 1   38   28   26 o   35.800   0.8775   35.050   1.3190   36.540   1.1570 -1.489000 1.755000 
1 1 1   38   28   27 f   11.050   2.1040   14.270   2.7310   7.8200   3.2020 6.454000 4.208000 
1 1 1   38   28   28 o   6.6720   2.0220   5.7010   2.6320   7.6420   3.0710 -1.941000 4.045000 
1 1 1   38   28   29 o   7.4070   2.1490   6.2090   2.8020   8.6040   3.2600 -2.395000 4.298000 
1 1 1   38   28   30 o   7.9550   2.1180   5.8510   2.6850   10.060   3.2770 -4.206000 4.236000 
1 1 1   38   28   31 o   4.5670   1.5960   4.7750   2.3410   4.3580   2.1700 0.4166000 3.192000 
1 1 1   38   28   32 o   11.610   2.1400   15.630   2.7830   7.5780   3.2510 8.054000 4.279000 
1 1 1   38   28   33 o   7.3730   2.2820   8.0820   3.5520   6.6630   2.8680 1.419000 4.565000 
1 1 1   38   28   34 o   11.010   2.2000   10.250   3.2680   11.760   2.9460 -1.506000 4.400000 
1 1 1   38   28   35 o   9.5160   2.2570   9.4340   3.2620   9.5990   3.1210 -0.1653000 4.515000 
1 1 1   38   28   36 o   6.9350   2.0900   6.2240   2.7920   7.6470   3.1120 -1.423000 4.181000 
1 1 1   38   28   37 o   14.920   1.8080   16.210   2.3590   13.630   2.7400 2.582000 3.616000 
1 1 1   38   28   38 o   10.690   2.3220   11.240   3.2660   10.130   3.3020 1.113000 4.644000 
1 1 1   38   29    0 o   10.380   3.6010   10.380   3.6010   10.380   3.6010 0.000000 0.000000 
1 1 1   38   29    1 o   67.360   0.6249   67.490   0.8984   67.220   0.8687 0.2716000 1.250000 
1 1 1   38   29    2 f   10.030   2.3590   7.5970   3.2470   12.450   3.4230 -4.857000 4.718000 
1 1 1   38   29    3 o   17.920   1.8300   17.430   2.6580   18.420   2.5170 -0.9918000 3.660000 
1 1 1   38   29    4 o   47.510   0.7398   47.950   1.0500   47.080   1.0420 0.8673000 1.480000 
1 1 1   38   29    5 o   34.780   0.9585   32.760   1.4230   36.800   1.2850 -4.044000 1.917000 
1 1 1   38   29    6 o   16.750   1.9280   16.580   2.6730   16.930   2.7810 -0.3519000 3.857000 
1 1 1   38   29    7 o   62.290   0.6505   63.490   0.9374   61.100   0.9022 2.387000 1.301000 
1 1 1   38   29    8 o   37.630   0.9380   37.700   1.3790   37.560   1.2720 0.1435000 1.876000 
1 1 1   38   29    9 o   60.630   0.7403   60.700   1.0660   60.560   1.0270 0.1413000 1.481000 
1 1 1   38   29   10 o   6.9960   2.2430   7.0540   3.2460   6.9380   3.0960 0.1162000 4.486000 
1 1 1   38   29   11 o   23.100   1.3170   22.960   1.8920   23.240   1.8320 -0.2859000 2.633000 
1 1 1   38   29   12 o   13.210   2.3270   14.460   3.0280   11.960   3.5350 2.496000 4.654000 
1 1 1   38   29   13 o   39.950   0.7945   40.220   1.1200   39.690   1.1270 0.5228000 1.589000 
1 1 1   38   29   14 o   14.250   2.0490   15.430   2.6710   13.070   3.1070 2.361000 4.097000 
1 1 1   38   29   15 o   19.030   1.5650   18.830   2.2830   19.230   2.1420 -0.3967000 3.131000 
1 1 1   38   29   16 o   21.820   1.3770   21.650   1.9330   21.990   1.9620 -0.3425000 2.754000 
1 1 1   38   29   17 o   14.050   2.2360   13.070   3.4870   15.020   2.7990 -1.947000 4.471000 
1 1 1   38   29   18 o   19.710   1.5990   21.070   2.3200   18.360   2.2010 2.709000 3.198000 
1 1 1   38   29   19 o   7.3500   2.2700   7.4030   3.2490   7.2970   3.1700 0.1059000 4.540000 
1 1 1   38   29   20 o   20.490   1.4200   18.300   2.1690   22.680   1.8320 -4.380000 2.839000 
1 1 1   38   29   21 o   10.100   2.3660   10.620   3.2520   9.5810   3.4380 1.037000 4.732000 
1 1 1   38   29   22 f   27.170   1.0510   27.110   1.4470   27.230   1.5250 -0.1265000 2.102000 
1 1 1   38   29   23 o   18.630   1.4520   19.860   1.8780   17.400   2.2140 2.458000 2.903000 
1 1 1   38   29   24 o   11.740   2.2770   11.170   3.2520   12.310   3.1870 -1.140000 4.553000 
1 1 1   38   29   25 o   40.370   0.7973   38.740   1.1160   41.990   1.1390 -3.244000 1.595000 
1 1 1   38   29   26 o   18.120   1.6090   19.400   1.9200   16.840   2.5830 2.555000 3.219000 
1 1 1   38   29   27 o   11.130   2.1960   12.330   2.9690   9.9230   3.2370 2.411000 4.393000 
1 1 1   38   29   28 o   26.490   0.9869   26.640   1.4930   26.340   1.2900 0.2954000 1.974000 
1 1 1   38   29   29 o   9.4730   2.1650   8.4760   3.1220   10.470   3.0010 -1.995000 4.330000 
1 1 1   38   29   30 o   5.7200   1.8930   5.0420   2.4280   6.3970   2.9050 -1.355000 3.786000 
1 1 1   38   29   31 o   13.470   2.1690   13.670   3.0070   13.270   3.1280 0.4090000 4.339000 
1 1 1   38   29   32 o   8.7030   2.2380   10.930   3.4070   6.4800   2.9020 4.446000 4.475000 
1 1 1   38   29   33 o   11.030   2.2420   12.530   3.0890   9.5370   3.2510 2.989000 4.485000 
1 1 1   38   29   34 o   8.9320   2.2860   8.3840   3.1620   9.4800   3.3010 -1.096000 4.571000 
1 1 1   38   29   35 o   8.7100   2.2120   7.0990   3.0030   10.320   3.2490 -3.223000 4.424000 
1 1 1   38   29   36 o   9.8270   2.1130   6.9580   2.9550   12.700   3.0200 -5.738000 4.225000 
1 1 1   38   29   37 o   9.2320   2.2090   11.290   3.2030   7.1700   3.0450 4.125000 4.419000 
1 1 1   38   30    0 o   23.650   1.8910   23.650   1.8910   23.650   1.8910 0.000000 0.000000 
1 1 1   38   30    1 o   54.200   0.6822   53.720   0.9618   54.690   0.9677 -0.9658000 1.364000 
1 1 1   38   30    2 o   14.710   2.4800   13.110   3.6820   16.310   3.3240 -3.196000 4.960000 
1 1 1   38   30    3 o   17.290   1.9660   13.830   3.2730   20.760   2.1810 -6.929000 3.932000 
1 1 1   38   30    4 o   43.140   0.9042   45.040   1.3070   41.240   1.2490 3.805000 1.808000 
1 1 1   38   30    5 o   10.620   2.4830   12.070   3.5620   9.1710   3.4600 2.903000 4.965000 
1 1 1   38   30    6 o   20.080   1.5810   19.910   2.3610   20.250   2.1020 -0.3403000 3.161000 
1 1 1   38   30    7 o   9.7820   2.4220   8.2420   3.3920   11.320   3.4590 -3.079000 4.845000 
1 1 1   38   30    8 o   43.220   0.7788   42.620   1.1540   43.820   1.0460 -1.201000 1.558000 
1 1 1   38   30    9 o   39.950   0.8123   40.120   1.1590   39.770   1.1390 0.3517000 1.625000 
1 1 1   38   30   10 o   6.5410   2.0850   6.4340   2.9410   6.6480   2.9570 -0.2138000 4.171000 
1 1 1   38   30   11 o   39.120   0.8259   38.810   1.1870   39.420   1.1490 -0.6073000 1.652000 
1 1 1   38   30   12 o   22.980   1.3640   24.070   2.0150   21.890   1.8370 2.173000 2.727000 
1 1 1   38   30   13 o   32.260   1.0670   31.940   1.6120   32.580   1.3990 -0.6400000 2.134000 
1 1 1   38   30   14 o   22.200   1.4360   22.550   2.1360   21.860   1.9200 0.6910000 2.872000 
1 1 1   38   30   15 o   21.530   1.3160   21.970   1.7040   21.100   2.0040 0.8707000 2.631000 
1 1 1   38   30   16 o   22.090   1.2720   22.110   1.7590   22.070   1.8390 0.4124000E-01 2.545000 
1 1 1   38   30   17 o   6.2140   1.9800   7.2160   3.0600   5.2120   2.5120 2.004000 3.959000 
1 1 1   38   30   18 o   31.260   1.0720   28.500   1.7000   34.020   1.3070 -5.520000 2.144000 
1 1 1   38   30   19 f   20.590   1.3620   20.740   1.9720   20.440   1.8800 0.3011000 2.725000 
1 1 1   38   30   20 o   15.910   1.7360   17.920   2.1370   13.910   2.7370 4.015000 3.473000 
1 1 1   38   30   21 o   11.210   2.1560   9.4560   3.2480   12.970   2.8370 -3.514000 4.313000 
1 1 1   38   30   22 o   7.8400   2.1320   9.4680   3.2350   6.2110   2.7760 3.257000 4.263000 
1 1 1   38   30   23 o   17.300   1.4730   16.230   2.3150   18.360   1.8230 -2.135000 2.946000 
1 1 1   38   30   24 o   30.170   0.9513   31.210   1.4090   29.120   1.2790 2.088000 1.903000 
1 1 1   38   30   25 o   31.090   0.8392   31.770   1.2370   30.410   1.1340 1.358000 1.678000 
1 1 1   38   30   26 o   6.1150   1.9190   5.6200   2.6090   6.6090   2.8140 -0.9891000 3.838000 
1 1 1   38   30   27 o   7.4500   2.1770   6.9770   3.0150   7.9220   3.1420 -0.9444000 4.354000 
1 1 1   38   30   28 o   9.4080   2.1290   12.680   3.2270   6.1370   2.7770 6.542000 4.257000 
1 1 1   38   30   29 o   17.380   1.6070   16.450   2.3870   18.320   2.1510 -1.865000 3.213000 
1 1 1   38   30   30 o   11.270   2.5140   12.340   3.5670   10.200   3.5430 2.148000 5.028000 
1 1 1   38   30   31 o   21.530   1.2830   23.260   1.6440   19.790   1.9700 3.475000 2.566000 
1 1 1   38   30   32 o   10.150   2.3220   9.7940   3.2220   10.510   3.3440 -0.7206000 4.644000 
1 1 1   38   30   33 o   12.580   2.1410   10.950   3.2060   14.200   2.8380 -3.251000 4.282000 
1 1 1   38   30   34 o   12.060   2.1940   11.170   3.1880   12.950   3.0160 -1.786000 4.389000 
1 1 1   38   30   35 o   13.600   2.0680   13.890   2.8800   13.320   2.9680 0.5709000 4.135000 
1 1 1   38   30   36 o   10.920   2.3040   11.010   3.2570   10.830   3.2590 0.1805000 4.608000 
1 1 1   38   31    0 o   24.770   1.9270   24.770   1.9270   24.770   1.9270 0.000000 0.000000 
1 1 1   38   31    1 o   25.170   1.2610   25.060   1.7850   25.280   1.7820 -0.2282000 2.522000 
1 1 1   38   31    2 f   38.560   0.8479   37.630   1.2540   39.480   1.1420 -1.843000 1.696000 
1 1 1   38   31    3 f   28.530   1.1270   29.080   1.5870   27.980   1.5990 1.105000 2.253000 
1 1 1   38   31    4 o   20.820   1.4780   22.860   1.8330   18.780   2.3190 4.078000 2.956000 
1 1 1   38   31    5 o   47.810   0.7340   48.610   1.0330   47.020   1.0430 1.592000 1.468000 
1 1 1   38   31    6 o   34.900   1.0080   34.440   1.4700   35.350   1.3800 -0.9117000 2.016000 
1 1 1   38   31    7 o   61.140   0.6146   61.660   0.8448   60.610   0.8930 1.055000 1.229000 
1 1 1   38   31    8 o   37.520   0.8421   36.260   1.1110   38.780   1.2660 -2.523000 1.684000 
1 1 1   38   31    9 o   28.630   1.0670   28.390   1.4860   28.870   1.5300 -0.4855000 2.133000 
1 1 1   38   31   10 o   13.530   2.2270   12.820   3.0780   14.250   3.2200 -1.429000 4.455000 
1 1 1   38   31   11 o   40.940   0.7655   40.500   1.0940   41.390   1.0710 -0.8973000 1.531000 
1 1 1   38   31   12 o   45.980   0.6940   44.800   0.9798   47.170   0.9831 -2.373000 1.388000 
1 1 1   38   31   13 o   26.310   1.0750   25.460   1.5290   27.170   1.5120 -1.713000 2.150000 
1 1 1   38   31   14 o   31.600   0.9492   33.570   1.2700   29.640   1.4110 3.927000 1.898000 
1 1 1   38   31   15 o   16.150   1.8960   9.6340   3.2980   22.670   1.8730 -13.03000 3.792000 
1 1 1   38   31   16 o   34.410   0.8636   34.330   1.2960   34.480   1.1420 -0.1471000 1.727000 
1 1 1   38   31   17 o   16.040   1.9090   10.920   3.3600   21.150   1.8130 -10.24000 3.818000 
1 1 1   38   31   18 o   19.360   1.4030   20.110   2.0860   18.620   1.8780 1.489000 2.807000 
1 1 1   38   31   19 o   11.730   2.0910   9.5940   3.2290   13.860   2.6560 -4.270000 4.181000 
1 1 1   38   31   20 o   5.2470   1.7660   5.4500   2.5790   5.0450   2.4130 0.4056000 3.532000 
1 1 1   38   31   21 o   21.850   1.2400   22.160   1.7820   21.550   1.7240 0.6075000 2.479000 
1 1 1   38   31   22 o   20.320   1.7040   23.150   1.6900   17.500   2.9590 5.651000 3.407000 
1 1 1   38   31   23 o   27.540   0.9799   27.490   1.3790   27.600   1.3920 -0.1030000 1.960000 
1 1 1   38   31   24 o   21.540   1.2790   19.710   1.9750   23.370   1.6270 -3.666000 2.559000 
1 1 1   38   31   25 o   9.3500   2.2620   8.1090   3.2010   10.590   3.1980 -2.482000 4.525000 
1 1 1   38   31   26 o   5.9860   1.9380   6.2960   2.8410   5.6760   2.6370 0.6200000 3.876000 
1 1 1   38   31   27 o   16.440   1.7320   15.380   2.5760   17.500   2.3160 -2.118000 3.464000 
1 1 1   38   31   28 o   20.700   1.8470   22.970   1.6810   18.420   3.2900 4.548000 3.695000 
1 1 1   38   31   29 o   8.6760   2.3870   9.2330   3.5600   8.1190   3.1810 1.114000 4.775000 
1 1 1   38   31   30 o   9.6790   2.2960   9.2300   3.1950   10.130   3.2990 -0.8973000 4.592000 
1 1 1   38   31   31 o   14.550   1.9510   15.290   2.5730   13.810   2.9330 1.485000 3.902000 
1 1 1   38   31   32 o   14.510   1.9740   12.640   3.1340   16.390   2.4020 -3.755000 3.949000 
1 1 1   38   31   33 f   19.370   1.4000   19.830   1.9850   18.920   1.9750 0.9087000 2.800000 
1 1 1   38   31   34 o   8.6790   2.2810   9.1370   3.2700   8.2210   3.1810 0.9164000 4.562000 
1 1 1   38   31   35 o   14.000   1.9900   13.360   2.9120   14.640   2.7120 -1.284000 3.979000 
1 1 1   38   32    0 o   19.670   2.1480   19.670   2.1480   19.670   2.1480 0.000000 0.000000 
1 1 1   38   32    1 o   22.730   1.3320   21.980   1.9240   23.490   1.8440 -1.504000 2.665000 
1 1 1   38   32    2 o   21.210   1.3830   21.230   1.9230   21.180   1.9880 0.5436000E-01 2.766000 
1 1 1   38   32    3 o   48.680   0.6919   47.560   0.9876   49.810   0.9694 -2.246000 1.384000 
1 1 1   38   32    4 o   47.080   0.7093   46.970   0.9918   47.180   1.0140 -0.2034000 1.419000 
1 1 1   38   32    5 f   27.000   1.1310   26.110   1.5400   27.880   1.6560 -1.776000 2.262000 
1 1 1   38   32    6 o   41.450   0.7604   42.160   1.0430   40.740   1.1070 1.419000 1.521000 
1 1 1   38   32    7 o   21.550   1.3720   19.980   2.0240   23.120   1.8510 -3.144000 2.743000 
1 1 1   38   32    8 o   32.850   0.9049   32.930   1.2700   32.760   1.2900 0.1768000 1.810000 
1 1 1   38   32    9 o   28.120   1.0400   28.300   1.4500   27.950   1.4920 0.3511000 2.080000 
1 1 1   38   32   10 o   19.030   1.4580   18.240   2.1020   19.830   2.0200 -1.589000 2.915000 
1 1 1   38   32   11 o   20.940   1.4020   20.370   2.0480   21.500   1.9160 -1.127000 2.804000 
1 1 1   38   32   12 o   21.590   1.5120   18.200   2.4400   24.980   1.7850 -6.777000 3.023000 
1 1 1   38   32   13 o   33.560   0.9675   35.070   1.1680   32.050   1.5420 3.021000 1.935000 
1 1 1   38   32   14 o   16.900   1.6450   17.910   2.1710   15.900   2.4730 2.004000 3.291000 
1 1 1   38   32   15 o   13.700   2.0450   14.260   2.9580   13.150   2.8240 1.110000 4.089000 
1 1 1   38   32   16 o   36.330   0.8190   36.460   1.1580   36.200   1.1580 0.2641000 1.638000 
1 1 1   38   32   17 o   17.410   1.5850   17.450   2.1230   17.370   2.3550 0.8468000E-01 3.171000 
1 1 1   38   32   18 o   6.8940   2.0930   5.2990   2.5270   8.4890   3.3380 -3.190000 4.186000 
1 1 1   38   32   19 o   21.040   1.3540   21.350   1.9830   20.740   1.8430 0.6064000 2.708000 
1 1 1   38   32   20 o   13.040   2.4980   15.330   3.2190   10.750   3.8210 4.579000 4.997000 
1 1 1   38   32   21 o   10.500   2.0870   8.0140   3.1590   12.990   2.7290 -4.973000 4.175000 
1 1 1   38   32   22 o   24.620   1.1470   23.920   1.7070   25.330   1.5330 -1.417000 2.295000 
1 1 1   38   32   23 o   23.270   1.1250   23.570   1.5700   22.980   1.6120 0.5840000 2.250000 
1 1 1   38   32   24 o   17.190   1.6730   18.790   2.0960   15.580   2.6090 3.213000 3.347000 
1 1 1   38   32   25 o   10.280   2.2740   10.950   3.2340   9.6100   3.1980 1.344000 4.548000 
1 1 1   38   32   26 o   11.360   2.1940   13.030   2.9390   9.6880   3.2590 3.340000 4.389000 
1 1 1   38   32   27 o   16.420   2.0340   23.470   1.7270   9.3710   3.6840 14.10000 4.069000 
1 1 1   38   32   28 o   28.670   0.9933   26.930   1.4530   30.400   1.3550 -3.471000 1.987000 
1 1 1   38   32   29 f   14.570   1.9470   14.760   2.7210   14.380   2.7840 0.3819000 3.893000 
1 1 1   38   32   30 f   9.8230   2.2760   10.280   3.2430   9.3600   3.1950 0.9244000 4.552000 
1 1 1   38   32   31 o   14.320   1.9800   15.290   2.6630   13.350   2.9310 1.934000 3.960000 
1 1 1   38   32   32 o   9.1080   2.3080   8.7420   3.2200   9.4740   3.3080 -0.7318000 4.616000 
1 1 1   38   32   33 o   15.540   1.7760   14.590   2.5810   16.500   2.4420 -1.911000 3.553000 
1 1 1   38   32   34 o   10.570   3.1150   10.700   4.3560   10.430   4.4540 0.2724000 6.230000 
1 1 1   38   33    0 o   35.090   1.2040   35.090   1.2040   35.090   1.2040 0.000000 0.000000 
1 1 1   38   33    1 o   39.330   0.8046   38.860   1.1730   39.800   1.1010 -0.9405000 1.609000 
1 1 1   38   33    2 o   14.800   2.0470   11.250   3.3550   18.340   2.3450 -7.092000 4.093000 
1 1 1   38   33    3 o   34.470   0.8617   35.090   1.1750   33.860   1.2610 1.231000 1.723000 
1 1 1   38   33    4 o   16.800   1.7570   15.600   2.6870   18.000   2.2640 -2.401000 3.514000 
1 1 1   38   33    5 o   30.020   0.9998   30.150   1.4430   29.890   1.3850 0.2582000 2.000000 
1 1 1   38   33    6 o   19.790   1.4720   20.890   2.0140   18.690   2.1470 2.200000 2.944000 
1 1 1   38   33    7 o   26.060   1.0760   25.740   1.5340   26.390   1.5080 -0.6522000 2.152000 
1 1 1   38   33    8 o   25.550   1.2760   24.290   2.0030   26.800   1.5800 -2.508000 2.551000 
1 1 1   38   33    9 o   37.190   0.8414   37.100   1.1140   37.280   1.2620 -0.1775000 1.683000 
1 1 1   38   33   10 o   27.600   1.1360   28.280   1.4540   26.920   1.7450 1.361000 2.271000 
1 1 1   38   33   11 o   19.090   1.4590   19.370   1.9730   18.810   2.1480 0.5525000 2.917000 
1 1 1   38   33   12 o   22.340   1.2610   23.260   1.7620   21.410   1.8050 1.856000 2.523000 
1 1 1   38   33   13 o   24.260   1.1580   24.310   1.6530   24.210   1.6230 0.1022000 2.317000 
1 1 1   38   33   14 f   7.3410   2.1840   7.6710   3.1370   7.0100   3.0390 0.6610000 4.368000 
1 1 1   38   33   15 f   6.8890   2.0500   5.0770   2.4500   8.7000   3.2880 -3.624000 4.101000 
1 1 1   38   33   16 o   9.9630   2.2730   10.590   3.2150   9.3350   3.2150 1.256000 4.547000 
1 1 1   38   33   17 o   17.120   1.8260   15.760   3.0070   18.480   2.0730 -2.715000 3.652000 
1 1 1   38   33   18 o   37.170   1.0390   37.640   1.6220   36.690   1.2990 0.9562000 2.078000 
1 1 1   38   33   19 o   10.200   2.4510   9.4180   3.4570   10.990   3.4750 -1.574000 4.902000 
1 1 1   38   33   20 o   13.590   2.0350   15.000   2.5940   12.170   3.1360 2.834000 4.070000 
1 1 1   38   33   21 o   16.160   1.7140   14.230   2.6810   18.080   2.1370 -3.850000 3.429000 
1 1 1   38   33   22 o   12.640   2.0450   12.360   2.9460   12.930   2.8360 -0.5673000 4.089000 
1 1 1   38   33   23 o   21.840   1.3000   22.970   1.7610   20.710   1.9110 2.258000 2.599000 
1 1 1   38   33   24 o   5.5820   1.8430   5.9230   2.7150   5.2400   2.4940 0.6830000 3.687000 
1 1 1   38   33   25 o   11.660   2.2730   15.580   2.8980   7.7430   3.5020 7.836000 4.546000 
1 1 1   38   33   26 o   17.430   1.8190   19.260   2.1230   15.600   2.9550 3.660000 3.639000 
1 1 1   38   33   27 o   8.9720   2.3260   9.6400   3.2370   8.3050   3.3410 1.335000 4.652000 
1 1 1   38   33   28 o   12.350   2.2180   13.410   2.9080   11.290   3.3500 2.113000 4.436000 
1 1 1   38   33   29 o   11.110   2.1090   14.630   2.8700   7.5970   3.0920 7.031000 4.219000 
1 1 1   38   33   30 o   25.060   1.1090   23.960   1.6180   26.160   1.5180 -2.201000 2.218000 
1 1 1   38   33   31 o   10.050   2.1550   7.8760   3.1080   12.230   2.9870 -4.351000 4.311000 
1 1 1   38   33   32 o   24.310   1.1240   24.320   1.5810   24.300   1.5970 0.1917000E-01 2.247000 
1 1 1   38   34    0 o   46.020   0.9676   46.020   0.9676   46.020   0.9676 0.000000 0.000000 
1 1 1   38   34    1 o   39.780   0.7809   40.770   1.0940   38.790   1.1140 1.986000 1.562000 
1 1 1   38   34    2 o   14.650   2.0950   15.120   2.7450   14.180   3.1650 0.9394000 4.189000 
1 1 1   38   34    3 o   13.240   2.2080   11.260   3.3570   15.230   2.8700 -3.974000 4.416000 
1 1 1   38   34    4 o   31.300   0.9601   31.540   1.3930   31.050   1.3210 0.4861000 1.920000 
1 1 1   38   34    5 o   21.780   1.3490   21.780   1.8420   21.770   1.9700 0.1091000E-01 2.697000 
1 1 1   38   34    6 o   7.5210   2.1570   9.0430   3.2980   5.9990   2.7810 3.044000 4.314000 
1 1 1   38   34    7 o   40.340   0.7695   40.430   1.0890   40.250   1.0870 0.1827000 1.539000 
1 1 1   38   34    8 o   23.100   1.2430   22.350   1.7820   23.860   1.7320 -1.511000 2.485000 
1 1 1   38   34    9 o   46.340   0.6713   46.430   0.9475   46.260   0.9513 0.1731000 1.343000 
1 1 1   38   34   10 o   13.150   2.1210   13.200   2.9420   13.110   3.0550 0.9477000E-01 4.241000 
1 1 1   38   34   11 o   28.180   1.0080   27.740   1.4670   28.620   1.3840 -0.8792000 2.017000 
1 1 1   38   34   12 o   5.6040   1.8740   5.8990   2.7430   5.3080   2.5540 0.5914000 3.748000 
1 1 1   38   34   13 o   11.000   2.3220   7.8300   3.2500   14.170   3.3180 -6.335000 4.645000 
1 1 1   38   34   14 o   14.060   2.2970   17.730   2.8820   10.380   3.5780 7.357000 4.594000 
1 1 1   38   34   15 o   17.460   1.8290   18.190   2.3810   16.740   2.7760 1.446000 3.658000 
1 1 1   38   34   16 o   9.6400   1.9100   5.2530   2.5370   14.030   2.8570 -8.776000 3.821000 
1 1 1   38   34   17 o   16.780   1.7250   16.110   2.4430   17.460   2.4360 -1.351000 3.450000 
1 1 1   38   34   18 o   43.080   0.7051   43.540   0.9910   42.610   1.0030 0.9309000 1.410000 
1 1 1   38   34   19 o   20.560   1.3680   19.870   2.0270   21.240   1.8380 -1.366000 2.736000 
1 1 1   38   34   20 o   21.100   1.2460   21.800   1.7110   20.400   1.8120 1.401000 2.492000 
1 1 1   38   34   21 o   21.630   1.2840   21.110   1.8650   22.140   1.7650 -1.029000 2.568000 
1 1 1   38   34   22 o   6.6480   2.0790   4.7600   2.3690   8.5360   3.4160 -3.777000 4.158000 
1 1 1   38   34   23 o   20.540   1.8090   21.730   2.2140   19.350   2.8610 2.377000 3.617000 
1 1 1   38   34   24 f   4.6220   2.2640  ?   ?    4.6220   2.2640      ?      ? 
1 1 1   38   34   25 o   6.5790   2.0310   6.1160   2.7680   7.0420   2.9720 -0.9262000 4.061000 
1 1 1   38   34   26 o   8.7690   2.2510   9.5570   3.2700   7.9800   3.0950 1.576000 4.502000 
1 1 1   38   34   27 o   6.7100   2.0710   7.0650   2.9980   6.3540   2.8580 0.7112000 4.142000 
1 1 1   38   34   28 o   8.9510   2.2680   9.4300   3.2650   8.4720   3.1500 0.9582000 4.537000 
1 1 1   38   34   29 o   20.240   1.3620   18.710   2.1090   21.770   1.7240 -3.059000 2.724000 
1 1 1   38   34   30 o   26.210   1.0650   24.340   1.5970   28.080   1.4080 -3.738000 2.129000 
1 1 1   38   34   31 o   9.7990   2.3120   9.7200   3.2310   9.8790   3.3070 -0.1590000 4.624000 
1 1 1   38   35    0 o   37.370   1.1310   37.370   1.1310   37.370   1.1310 0.000000 0.000000 
1 1 1   38   35    1 o   14.590   1.9330   13.480   2.9110   15.710   2.5450 -2.230000 3.867000 
1 1 1   38   35    2 o   15.630   1.8970   16.410   2.5870   14.840   2.7740 1.574000 3.793000 
1 1 1   38   35    3 o   17.720   1.6250   18.030   2.1820   17.410   2.4080 0.6223000 3.250000 
1 1 1   38   35    4 o   40.370   0.7578   40.680   1.0960   40.060   1.0470 0.6222000 1.516000 
1 1 1   38   35    5 o   38.000   0.7999   37.820   1.1780   38.170   1.0830 -0.3444000 1.600000 
1 1 1   38   35    6 o   6.9020   2.1080   5.9590   2.7590   7.8450   3.1890 -1.887000 4.216000 
1 1 1   38   35    7 o   28.640   1.0020   28.490   1.4860   28.800   1.3440 -0.3089000 2.004000 
1 1 1   38   35    8 f   13.710   2.0990   15.420   2.6810   12.010   3.2300 3.411000 4.197000 
1 1 1   38   35    9 o   18.120   1.5500   19.390   2.0300   16.850   2.3440 2.539000 3.101000 
1 1 1   38   35   10 o   18.650   1.6550   17.000   2.5760   20.310   2.0790 -3.307000 3.310000 
1 1 1   38   35   11 o   30.720   1.1490   31.790   1.4960   29.660   1.7430 2.129000 2.297000 
1 1 1   38   35   12 o   22.010   1.7000   23.100   1.9300   20.920   2.7990 2.181000 3.400000 
1 1 1   38   35   13 o   24.740   1.3360   29.970   1.6230   19.500   2.1230 10.48000 2.673000 
1 1 1   38   35   14 o   6.8520   2.1460   6.1330   2.7970   7.5710   3.2540 -1.438000 4.291000 
1 1 1   38   35   15 o   13.410   2.0240   10.940   3.2060   15.880   2.4720 -4.937000 4.049000 
1 1 1   38   35   16 o   24.280   1.0950   24.810   1.5250   23.740   1.5710 1.071000 2.190000 
1 1 1   38   35   17 o   7.5110   2.0880   5.3920   2.5690   9.6300   3.2920 -4.238000 4.176000 
1 1 1   38   35   18 o   12.520   2.2610   13.200   2.9710   11.850   3.4080 1.350000 4.522000 
1 1 1   38   35   19 o   26.370   1.1070   25.770   1.5510   26.980   1.5800 -1.207000 2.214000 
1 1 1   38   35   20 f   4.7980   1.6790   5.1370   2.5200   4.4600   2.2210 0.6779000 3.359000 
1 1 1   38   35   21 o   27.040   1.4350   26.960   1.9420   27.110   2.1140 -0.1546000 2.871000 
1 1 1   38   35   22 o   7.8220   2.3150   9.3800   3.5710   6.2650   2.9470 3.115000 4.630000 
1 1 1   38   35   23 o   24.370   1.1460   24.460   1.6450   24.290   1.5950 0.1718000 2.291000 
1 1 1   38   35   24 o   6.4680   2.0300   6.1150   2.7660   6.8200   2.9720 -0.7048000 4.060000 
1 1 1   38   35   25 o   11.950   2.2260   12.160   3.0900   11.740   3.2050 0.4199000 4.452000 
1 1 1   38   35   26 o   8.5220   2.2090   7.8850   3.0880   9.1590   3.1600 -1.274000 4.419000 
1 1 1   38   35   27 o   8.5290   2.0830   10.720   3.0510   6.3380   2.8350 4.382000 4.165000 
1 1 1   38   35   28 o   9.9160   2.2200   8.5430   3.2330   11.290   3.0430 -2.747000 4.440000 
1 1 1   38   35   29 o   6.1010   1.9410   6.8720   2.9440   5.3300   2.5310 1.543000 3.882000 
1 1 1   38   35   30 o   22.410   1.9400   20.760   2.1190   24.060   3.2500 -3.305000 3.880000 
1 1 1   38   36    0 o   5.1100   2.4670   5.1100   2.4670   5.1100   2.4670 0.000000 0.000000 
1 1 1   38   36    1 o   23.430   1.1960   24.070   1.6540   22.790   1.7270 1.279000 2.391000 
1 1 1   38   36    2 o   11.880   2.3260   11.480   3.2460   12.280   3.3320 -0.7956000 4.652000 
1 1 1   38   36    3 o   20.340   1.3910   19.510   1.9950   21.160   1.9390 -1.654000 2.782000 
1 1 1   38   36    4 o   33.240   0.8865   35.230   1.2500   31.250   1.2580 3.981000 1.773000 
1 1 1   38   36    5 f   43.500   0.7828   42.810   1.2020   44.180   1.0040 -1.371000 1.566000 
1 1 1   38   36    6 o   19.970   1.5360   18.870   2.4470   21.080   1.8570 -2.202000 3.072000 
1 1 1   38   36    7 o   32.380   1.0000   32.050   1.5840   32.710   1.2220 -0.6602000 2.000000 
1 1 1   38   36    8 o   23.050   1.3900   28.060   1.6430   18.040   2.2420 10.01000 2.780000 
1 1 1   38   36    9 o   8.2880   2.3460   9.9070   3.6010   6.6690   3.0070 3.238000 4.691000 
1 1 1   38   36   10 o   5.2380   1.7780   5.5580   2.6330   4.9180   2.3890 0.6395000 3.556000 
1 1 1   38   36   11 o   32.240   0.9025   31.700   1.3200   32.780   1.2310 -1.077000 1.805000 
1 1 1   38   36   12 o   7.3520   2.1640   7.2520   3.0400   7.4520   3.0820 -0.1998000 4.329000 
1 1 1   38   36   13 o   28.550   0.9569   28.290   1.3690   28.810   1.3370 -0.5219000 1.914000 
1 1 1   38   36   14 o   14.690   1.8740   14.510   2.4780   14.870   2.8130 -0.3589000 3.748000 
1 1 1   38   36   15 o   19.780   1.3880   19.660   2.0070   19.890   1.9180 -0.2300000 2.776000 
1 1 1   38   36   16 o   22.780   1.1990   21.690   1.8700   23.880   1.5000 -2.198000 2.398000 
1 1 1   38   36   17 o   5.4110   1.8030   6.2600   2.8130   4.5620   2.2570 1.698000 3.607000 
1 1 1   38   36   18 o   25.960   1.2950   27.330   1.4810   24.590   2.1250 2.744000 2.590000 
1 1 1   38   36   19 o   13.250   2.8550   11.730   4.1620   14.770   3.9090 -3.039000 5.710000 
1 1 1   38   36   20 f   6.6670   2.1130   6.2800   2.9570   7.0530   3.0190 -0.7730000 4.226000 
1 1 1   38   36   21 o   6.4710   2.0360   6.5070   2.8590   6.4350   2.8980 0.7230000E-01 4.071000 
1 1 1   38   36   22 o   14.360   1.8450   15.860   2.3340   12.870   2.8570 2.995000 3.689000 
1 1 1   38   36   23 o   16.020   1.7160   17.110   2.1100   14.940   2.7080 2.174000 3.433000 
1 1 1   38   36   24 f   10.620   2.1870   11.960   2.9660   9.2780   3.2160 2.677000 4.375000 
1 1 1   38   36   25 o   7.8510   2.1860   7.6590   3.0280   8.0420   3.1540 -0.3829000 4.372000 
1 1 1   38   36   26 o   9.8910   2.2060   9.0490   3.1450   10.730   3.0950 -1.684000 4.412000 
1 1 1   38   36   27 o   8.4020   2.2210   8.8190   3.1020   7.9840   3.1800 0.8354000 4.443000 
1 1 1   38   36   28 o   13.070   2.0030   11.540   3.0390   14.600   2.6090 -3.056000 4.005000 
1 1 1   38   37    0 o   4.3460   2.1600   4.3460   2.1600   4.3460   2.1600 0.000000 0.000000 
1 1 1   38   37    1 o   15.260   1.8540   13.950   2.8310   16.570   2.3940 -2.623000 3.708000 
1 1 1   38   37    2 o   4.5610   2.2580   4.5610   2.2580  ?   ?       ?      ? 
1 1 1   38   37    3 o   8.0630   2.0760   10.630   3.2380   5.4930   2.5970 5.139000 4.151000 
1 1 1   38   37    4 o   7.6510   2.2480   7.3860   3.1320   7.9150   3.2260 -0.5296000 4.496000 
1 1 1   38   37    5 o   8.0440   2.2160   9.2910   3.2810   6.7970   2.9790 2.495000 4.432000 
1 1 1   38   37    6 o   9.7660   2.3340   9.6210   3.3290   9.9120   3.2720 -0.2901000 4.668000 
1 1 1   38   37    7 o   8.0070   2.1450   9.1440   3.1330   6.8700   2.9300 2.274000 4.290000 
1 1 1   38   37    8 o   9.3910   2.2270   9.5380   3.1230   9.2440   3.1750 0.2934000 4.453000 
1 1 1   38   37    9 o   14.520   1.8380   13.180   2.8270   15.860   2.3480 -2.685000 3.675000 
1 1 1   38   37   10 o   10.450   2.2360   8.9180   3.2060   11.990   3.1170 -3.070000 4.472000 
1 1 1   38   37   11 o   16.860   1.5790   18.900   1.9740   14.830   2.4650 4.076000 3.158000 
1 1 1   38   37   12 o   10.720   2.2770   11.910   3.0670   9.5230   3.3660 2.391000 4.553000 
1 1 1   38   37   13 o   23.520   1.1660   23.810   1.6550   23.230   1.6420 0.5724000 2.331000 
1 1 1   38   37   14 o   11.910   2.0270   8.1510   3.1870   15.680   2.5060 -7.524000 4.054000 
1 1 1   38   37   15 o   14.570   2.2070   13.230   3.3170   15.910   2.9120 -2.683000 4.414000 
1 1 1   38   37   16 o   16.160   2.1740   16.820   3.0460   15.500   3.1040 1.324000 4.349000 
1 1 1   38   37   17 o   7.1330   2.2470   6.7860   3.0820   7.4810   3.2700 -0.6951000 4.494000 
1 1 1   38   37   18 o   20.600   1.4770   21.840   1.8960   19.360   2.2640 2.482000 2.953000 
1 1 1   38   37   19 o   7.6070   2.2600   7.7990   3.2300   7.4140   3.1620 0.3851000 4.520000 
1 1 1   38   37   20 o   6.3210   1.9920   5.5450   2.6160   7.0980   3.0040 -1.553000 3.983000 
1 1 1   38   37   21 o   9.2170   2.3030   9.0900   3.2530   9.3440   3.2600 -0.2536000 4.605000 
1 1 1   38   37   22 o   8.0170   2.1510   8.7820   3.1130   7.2520   2.9710 1.531000 4.303000 
1 1 1   38   37   23 o   8.8720   2.2520   7.8990   3.1300   9.8440   3.2380 -1.945000 4.503000 
1 1 1   38   37   24 f   10.480   2.0790   8.2490   3.1190   12.710   2.7480 -4.464000 4.157000 
1 1 1   38   37   25 o   6.8690   2.0870   7.1910   3.0200   6.5460   2.8820 0.6452000 4.174000 
1 1 1   38   37   26 o   22.040   1.2200   23.400   1.6190   20.670   1.8260 2.731000 2.440000 
1 1 1   38   38    0 o   19.700   2.8940   19.700   2.8940   19.700   2.8940 0.000000 0.000000 
1 1 1   38   38    1 o   29.460   1.3600   29.460   1.3600   29.460   1.3600 0.000000 0.000000 
1 1 1   38   38    2 o   13.440   2.8280   13.440   2.8280   13.440   2.8280 0.000000 0.000000 
1 1 1   38   38    3 o   11.930   3.0910   11.930   3.0910   11.930   3.0910 0.000000 0.000000 
1 1 1   38   38    4 o   7.4550   3.0950   7.4550   3.0950   7.4550   3.0950 0.000000 0.000000 
1 1 1   38   38    5 o   15.230   2.6460   15.230   2.6460   15.230   2.6460 0.000000 0.000000 
1 1 1   38   38    6 f   6.8450   2.9710   6.8450   2.9710   6.8450   2.9710 0.000000 0.000000 
1 1 1   38   38    7 o   19.760   1.9210   19.760   1.9210   19.760   1.9210 0.000000 0.000000 
1 1 1   38   38    8 o   6.5800   2.9290   6.5800   2.9290   6.5800   2.9290 0.000000 0.000000 
1 1 1   38   38    9 o   5.5650   2.6050   5.5650   2.6050   5.5650   2.6050 0.000000 0.000000 
1 1 1   38   38   10 o   8.1790   3.1950   8.1790   3.1950   8.1790   3.1950 0.000000 0.000000 
1 1 1   38   38   11 o   18.610   1.9760   18.610   1.9760   18.610   1.9760 0.000000 0.000000 
1 1 1   38   38   12 o   11.650   3.2370   11.650   3.2370   11.650   3.2370 0.000000 0.000000 
1 1 1   38   38   13 o   12.200   3.2750   12.200   3.2750   12.200   3.2750 0.000000 0.000000 
1 1 1   38   38   14 o   14.050   3.1630   14.050   3.1630   14.050   3.1630 0.000000 0.000000 
1 1 1   38   38   15 o   11.510   3.5020   11.510   3.5020   11.510   3.5020 0.000000 0.000000 
1 1 1   38   38   16 o   8.7850   3.1500   8.7850   3.1500   8.7850   3.1500 0.000000 0.000000 
1 1 1   38   38   17 o   6.9340   3.0170   6.9340   3.0170   6.9340   3.0170 0.000000 0.000000 
1 1 1   38   38   18 o   10.760   3.3060   10.760   3.3060   10.760   3.3060 0.000000 0.000000 
1 1 1   38   38   19 o   7.1450   2.9600   7.1450   2.9600   7.1450   2.9600 0.000000 0.000000 
1 1 1   38   38   20 o   10.100   3.1610   10.100   3.1610   10.100   3.1610 0.000000 0.000000 
1 1 1   38   38   21 o   12.600   2.9820   12.600   2.9820   12.600   2.9820 0.000000 0.000000 
1 1 1   38   38   22 o   7.5970   3.0020   7.5970   3.0020   7.5970   3.0020 0.000000 0.000000 
1 1 1   38   38   23 o   25.430   1.4940   25.430   1.4940   25.430   1.4940 0.000000 0.000000 
1 1 1   38   38   24 o   15.810   2.2300   15.810   2.2300   15.810   2.2300 0.000000 0.000000 
1 1 1   38   38   25 o   10.560   4.2890   10.560   4.2890   10.560   4.2890 0.000000 0.000000 
1 1 1   39    0    0 o   72.830   1.1170   72.830   1.1170   72.830   1.1170 0.000000 0.000000 
1 1 1   39    0    1 o   68.050   0.7806   68.050   0.7806   68.050   0.7806 0.000000 0.000000 
1 1 1   39    0    2 o   52.270   0.8661   52.270   0.8661   52.270   0.8661 0.000000 0.000000 
1 1 1   39    0    3 o   9.4940   3.3160   9.4940   3.3160   9.4940   3.3160 0.000000 0.000000 
1 1 1   39    0    4 o   48.920   0.8886   48.920   0.8886   48.920   0.8886 0.000000 0.000000 
1 1 1   39    0    5 o   67.230   0.7959   67.230   0.7959   67.230   0.7959 0.000000 0.000000 
1 1 1   39    0    6 o   24.980   1.5840   24.980   1.5840   24.980   1.5840 0.000000 0.000000 
1 1 1   39    0    7 o   32.760   1.2550   32.760   1.2550   32.760   1.2550 0.000000 0.000000 
1 1 1   39    0    8 o   47.840   0.9256   47.840   0.9256   47.840   0.9256 0.000000 0.000000 
1 1 1   39    0    9 o   63.900   0.7917   63.900   0.7917   63.900   0.7917 0.000000 0.000000 
1 1 1   39    0   10 o   10.400   3.2620   10.400   3.2620   10.400   3.2620 0.000000 0.000000 
1 1 1   39    0   11 o   49.510   0.8911   49.510   0.8911   49.510   0.8911 0.000000 0.000000 
1 1 1   39    0   12 o  103.700   0.8224  103.700   0.8224  103.700   0.8224 0.000000 0.000000 
1 1 1   39    0   13 o   38.770   1.1070   38.770   1.1070   38.770   1.1070 0.000000 0.000000 
1 1 1   39    0   14 o   8.9630   3.3060   8.9630   3.3060   8.9630   3.3060 0.000000 0.000000 
1 1 1   39    0   15 o   19.120   1.9980   19.120   1.9980   19.120   1.9980 0.000000 0.000000 
1 1 1   39    0   16 o   15.690   2.5060   15.690   2.5060   15.690   2.5060 0.000000 0.000000 
1 1 1   39    0   17 o   30.200   1.2720   30.200   1.2720   30.200   1.2720 0.000000 0.000000 
1 1 1   39    0   18 o   63.650   0.7752   63.650   0.7752   63.650   0.7752 0.000000 0.000000 
1 1 1   39    0   19 o   97.020   0.7886   97.020   0.7886   97.020   0.7886 0.000000 0.000000 
1 1 1   39    0   20 o   41.930   1.0170   41.930   1.0170   41.930   1.0170 0.000000 0.000000 
1 1 1   39    0   21 o   22.650   1.7450   22.650   1.7450   22.650   1.7450 0.000000 0.000000 
1 1 1   39    0   22 o   12.810   3.0550   12.810   3.0550   12.810   3.0550 0.000000 0.000000 
1 1 1   39    0   23 o   25.250   1.6330   25.250   1.6330   25.250   1.6330 0.000000 0.000000 
1 1 1   39    0   24 o   46.710   0.9425   46.710   0.9425   46.710   0.9425 0.000000 0.000000 
1 1 1   39    0   25 o   8.3920   3.2160   8.3920   3.2160   8.3920   3.2160 0.000000 0.000000 
1 1 1   39    0   26 o   44.690   1.0070   44.690   1.0070   44.690   1.0070 0.000000 0.000000 
1 1 1   39    0   27 o   37.230   1.1390   37.230   1.1390   37.230   1.1390 0.000000 0.000000 
1 1 1   39    0   28 o   27.960   1.4620   27.960   1.4620   27.960   1.4620 0.000000 0.000000 
1 1 1   39    0   29 f   30.310   1.4250   30.310   1.4250   30.310   1.4250 0.000000 0.000000 
1 1 1   39    0   30 f   13.380   3.1080   13.380   3.1080   13.380   3.1080 0.000000 0.000000 
1 1 1   39    0   31 o   42.930   1.0560   42.930   1.0560   42.930   1.0560 0.000000 0.000000 
1 1 1   39    0   32 o   21.240   1.9780   21.240   1.9780   21.240   1.9780 0.000000 0.000000 
1 1 1   39    0   33 o   32.230   1.2860   32.230   1.2860   32.230   1.2860 0.000000 0.000000 
1 1 1   39    0   34 o   18.800   2.1220   18.800   2.1220   18.800   2.1220 0.000000 0.000000 
1 1 1   39    0   35 o   21.160   1.7800   21.160   1.7800   21.160   1.7800 0.000000 0.000000 
1 1 1   39    0   36 o   12.710   2.9260   12.710   2.9260   12.710   2.9260 0.000000 0.000000 
1 1 1   39    0   37 f   13.840   3.1820   13.840   3.1820   13.840   3.1820 0.000000 0.000000 
1 1 1   39    0   38 o   21.360   1.9720   21.360   1.9720   21.360   1.9720 0.000000 0.000000 
1 1 1   39    0   39 o   6.2300   2.8040   6.2300   2.8040   6.2300   2.8040 0.000000 0.000000 
1 1 1   39    0   40 o   9.5160   3.2690   9.5160   3.2690   9.5160   3.2690 0.000000 0.000000 
1 1 1   39    0   41 o   50.270   0.8714   50.270   0.8714   50.270   0.8714 0.000000 0.000000 
1 1 1   39    0   42 o   6.5280   2.8510   6.5280   2.8510   6.5280   2.8510 0.000000 0.000000 
1 1 1   39    0   43 o   37.890   1.1830   37.890   1.1830   37.890   1.1830 0.000000 0.000000 
1 1 1   39    0   44 o   6.7580   3.0080   6.7580   3.0080   6.7580   3.0080 0.000000 0.000000 
1 1 1   39    0   45 o   5.8570   2.6760   5.8570   2.6760   5.8570   2.6760 0.000000 0.000000 
1 1 1   39    0   46 o   5.4620   2.5520   5.4620   2.5520   5.4620   2.5520 0.000000 0.000000 
1 1 1   39    0   47 o   22.170   1.6010   22.170   1.6010   22.170   1.6010 0.000000 0.000000 
1 1 1   39    0   48 o   9.7680   3.1390   9.7680   3.1390   9.7680   3.1390 0.000000 0.000000 
1 1 1   39    1    0 o   54.750   0.8547   54.750   0.8547   54.750   0.8547 0.000000 0.000000 
1 1 1   39    1    1 o   62.910   0.5692   62.470   0.8046   63.350   0.8054 -0.8766000 1.138000 
1 1 1   39    1    2 o   61.200   0.5780   60.920   0.8186   61.480   0.8162 -0.5577000 1.156000 
1 1 1   39    1    3 o   87.930   0.5552   87.060   0.7783   88.800   0.7921 -1.740000 1.110000 
1 1 1   39    1    4 o   39.710   0.7395   39.430   1.0520   39.990   1.0400 -0.5680000 1.479000 
1 1 1   39    1    5 o   91.920   0.5660   92.200   0.8053   91.630   0.7956 0.5720000 1.132000 
1 1 1   39    1    6 o   61.690   0.5730   61.910   0.8178   61.480   0.8027 0.4283000 1.146000 
1 1 1   39    1    7 o   29.010   0.9732   29.790   1.3510   28.230   1.4010 1.562000 1.946000 
1 1 1   39    1    8 o   61.650   0.5724   61.740   0.8210   61.550   0.7978 0.1852000 1.145000 
1 1 1   39    1    9 o   21.360   1.3230   19.250   2.0420   23.460   1.6820 -4.206000 2.645000 
1 1 1   39    1   10 o   19.640   1.3940   19.390   2.0140   19.900   1.9270 -0.5111000 2.787000 
1 1 1   39    1   11 o   42.730   0.7657   42.270   0.9953   43.200   1.1640 -0.9318000 1.531000 
1 1 1   39    1   12 o   94.760   0.7205   93.750   1.1020   95.760   0.9281 -2.002000 1.441000 
1 1 1   39    1   13 o   8.0370   2.2580   7.4420   3.0970   8.6320   3.2880 -1.190000 4.517000 
1 1 1   39    1   14 o   20.290   1.3800   20.610   1.9720   19.970   1.9300 0.6348000 2.759000 
1 1 1   39    1   15 o   10.160   2.2120   8.1460   3.2030   12.170   3.0520 -4.021000 4.425000 
1 1 1   39    1   16 o   9.3120   2.2080   7.6660   3.1210   10.960   3.1230 -3.292000 4.415000 
1 1 1   39    1   17 o   22.340   1.1550   22.430   1.6650   22.260   1.6010 0.1690000 2.310000 
1 1 1   39    1   18 o   33.830   0.8100   35.020   1.1310   32.650   1.1590 2.375000 1.620000 
1 1 1   39    1   19 o   64.490   0.5471   64.620   0.7707   64.360   0.7768 0.2526000 1.094000 
1 1 1   39    1   20 o   22.540   1.2620   21.720   1.8640   23.360   1.7030 -1.642000 2.524000 
1 1 1   39    1   21 f   69.330   0.5629   70.040   0.8062   68.620   0.7858 1.423000 1.126000 
1 1 1   39    1   22 o   61.610   0.5750   61.870   0.8113   61.340   0.8150 0.5346000 1.150000 
1 1 1   39    1   23 o   16.280   1.8290   19.550   2.0080   13.000   3.0580 6.555000 3.659000 
1 1 1   39    1   24 o   37.160   0.7997   37.250   1.1140   37.080   1.1480 0.1684000 1.599000 
1 1 1   39    1   25 f   15.600   1.8070   13.880   2.8250   17.330   2.2540 -3.452000 3.613000 
1 1 1   39    1   26 o   40.120   0.8184   41.330   1.0650   38.920   1.2430 2.417000 1.637000 
1 1 1   39    1   27 o   24.290   1.1910   26.330   1.5560   22.260   1.8040 4.070000 2.382000 
1 1 1   39    1   28 o   16.680   1.7500   16.830   2.4530   16.520   2.4970 0.3118000 3.500000 
1 1 1   39    1   29 o   28.520   1.0330   28.420   1.4450   28.620   1.4760 -0.1988000 2.065000 
1 1 1   39    1   30 f   55.990   0.6224   56.160   0.8818   55.810   0.8786 0.3462000 1.245000 
1 1 1   39    1   31 o   28.040   1.0490   28.830   1.4240   27.250   1.5410 1.584000 2.098000 
1 1 1   39    1   32 o   10.840   2.4720   13.030   3.3630   8.6380   3.6260 4.396000 4.945000 
1 1 1   39    1   33 f   28.750   1.0040   28.290   1.4360   29.200   1.4020 -0.9062000 2.007000 
1 1 1   39    1   34 o   16.350   1.7300   14.630   2.6800   18.070   2.1890 -3.438000 3.461000 
1 1 1   39    1   35 o   29.360   0.9445   29.960   1.2940   28.760   1.3770 1.199000 1.889000 
1 1 1   39    1   36 o   8.2110   2.1600   9.6790   3.1760   6.7420   2.9270 2.936000 4.319000 
1 1 1   39    1   37 o   13.810   1.9190   12.840   2.8660   14.780   2.5510 -1.937000 3.837000 
1 1 1   39    1   38 o   23.290   1.2530   21.350   2.0060   25.220   1.5010 -3.871000 2.506000 
1 1 1   39    1   39 o   5.8310   1.9040   5.5780   2.6160   6.0840   2.7680 -0.5065000 3.808000 
1 1 1   39    1   40 o   27.370   1.1910   26.350   1.6850   28.390   1.6840 -2.036000 2.382000 
1 1 1   39    1   41 o   53.020   0.5967   53.310   0.8485   52.740   0.8391 0.5662000 1.193000 
1 1 1   39    1   42 o   16.230   1.5900   15.560   2.3630   16.910   2.1280 -1.352000 3.180000 
1 1 1   39    1   43 o   40.520   0.8031   40.680   1.1320   40.370   1.1400 0.3072000 1.606000 
1 1 1   39    1   44 o   16.500   1.7410   16.380   2.3680   16.620   2.5530 -0.2438000 3.482000 
1 1 1   39    1   45 o   5.6530   1.8850   5.4570   2.5710   5.8490   2.7570 -0.3927000 3.769000 
1 1 1   39    1   46 o   14.290   1.8360   10.390   3.0960   18.190   1.9760 -7.802000 3.672000 
1 1 1   39    1   47 o   15.790   1.5760   15.630   2.2280   15.950   2.2310 -0.3161000 3.153000 
1 1 1   39    1   48 o   8.8740   2.1750   7.5350   3.0250   10.210   3.1260 -2.676000 4.350000 
1 1 1   39    2    0 o   58.650   0.8247   58.650   0.8247   58.650   0.8247 0.000000 0.000000 
1 1 1   39    2    1 o   12.460   2.1770   12.910   2.9910   12.010   3.1640 0.8997000 4.354000 
1 1 1   39    2    2 o   40.540   0.7343   40.620   1.0310   40.460   1.0460 0.1560000 1.469000 
1 1 1   39    2    3 o   46.450   0.6664   45.710   0.9415   47.190   0.9434 -1.476000 1.333000 
1 1 1   39    2    4 o   57.280   0.5894   57.260   0.8389   57.290   0.8283 -0.3262000E-01 1.179000 
1 1 1   39    2    5 o   50.320   0.6355   50.370   0.9014   50.270   0.8961 0.9380000E-01 1.271000 
1 1 1   39    2    6 o   60.020   0.5799   60.500   0.8272   59.530   0.8128 0.9759000 1.160000 
1 1 1   39    2    7 o   23.740   1.1550   23.890   1.6350   23.590   1.6320 0.2964000 2.310000 
1 1 1   39    2    8 o   53.180   0.6633   53.180   1.0200   53.180   0.8480 0.2190000E-02 1.327000 
1 1 1   39    2    9 f   26.410   1.0500   25.740   1.5280   27.080   1.4410 -1.340000 2.101000 
1 1 1   39    2   10 o   44.240   0.6727   44.310   0.9518   44.170   0.9509 0.1433000 1.345000 
1 1 1   39    2   11 o   25.970   1.0580   25.600   1.5170   26.350   1.4750 -0.7443000 2.116000 
1 1 1   39    2   12 o   69.280   0.5594   68.540   0.7866   70.020   0.7954 -1.479000 1.119000 
1 1 1   39    2   13 o   40.960   0.7373   41.240   1.0280   40.680   1.0570 0.5653000 1.475000 
1 1 1   39    2   14 o   21.530   1.2520   21.200   1.7910   21.870   1.7500 -0.6683000 2.504000 
1 1 1   39    2   15 o   25.990   1.0230   25.820   1.4560   26.170   1.4370 -0.3508000 2.046000 
1 1 1   39    2   16 o   26.410   1.0200   27.160   1.4470   25.660   1.4370 1.506000 2.039000 
1 1 1   39    2   17 o   35.410   0.7662   35.150   1.1090   35.670   1.0570 -0.5171000 1.532000 
1 1 1   39    2   18 o   32.000   0.8716   30.570   1.2660   33.430   1.1980 -2.859000 1.743000 
1 1 1   39    2   19 o   58.980   0.5663   58.900   0.7992   59.070   0.8025 -0.1615000 1.133000 
1 1 1   39    2   20 o   26.910   1.0640   26.770   1.5070   27.040   1.5040 -0.2670000 2.129000 
1 1 1   39    2   21 o   75.370   0.5536   75.770   0.7864   74.960   0.7795 0.8028000 1.107000 
1 1 1   39    2   22 o   56.320   0.5827   55.510   0.8282   57.130   0.8199 -1.617000 1.165000 
1 1 1   39    2   23 o   33.770   0.8511   34.560   1.1730   32.980   1.2330 1.570000 1.702000 
1 1 1   39    2   24 o   21.600   1.3400   22.060   1.8680   21.140   1.9220 0.9139000 2.680000 
1 1 1   39    2   25 o   33.100   0.8837   33.710   1.2230   32.480   1.2760 1.232000 1.767000 
1 1 1   39    2   26 o   23.630   1.1870   23.510   1.7010   23.760   1.6570 -0.2499000 2.375000 
1 1 1   39    2   27 o   14.100   2.0770   13.360   3.0720   14.840   2.7970 -1.479000 4.154000 
1 1 1   39    2   28 o   38.850   0.7958   39.040   1.1170   38.660   1.1340 0.3795000 1.592000 
1 1 1   39    2   29 o   10.430   2.4690   11.090   3.5940   9.7640   3.3860 1.324000 4.938000 
1 1 1   39    2   30 o   60.330   0.6038   59.740   0.8539   60.920   0.8538 -1.178000 1.208000 
1 1 1   39    2   31 o   9.2670   2.3630   10.010   3.3920   8.5250   3.2910 1.484000 4.726000 
1 1 1   39    2   32 o   54.170   0.7063   54.610   0.9737   53.730   1.0230 0.8769000 1.413000 
1 1 1   39    2   33 o   22.530   1.2350   22.200   1.7290   22.870   1.7630 -0.6769000 2.470000 
1 1 1   39    2   34 o   10.950   2.2580   10.160   3.2110   11.740   3.1760 -1.582000 4.516000 
1 1 1   39    2   35 o   40.150   0.7324   39.860   1.0290   40.440   1.0420 -0.5799000 1.465000 
1 1 1   39    2   36 o   26.360   1.1010   25.520   1.5080   27.210   1.6050 -1.690000 2.203000 
1 1 1   39    2   37 o   24.390   1.1030   24.270   1.5880   24.510   1.5320 -0.2405000 2.207000 
1 1 1   39    2   38 o   22.260   1.2790   22.220   1.8980   22.310   1.7140 -0.8580000E-01 2.558000 
1 1 1   39    2   39 o   4.4950   1.5730   4.0960   2.0550   4.8930   2.3820 -0.7967000 3.146000 
1 1 1   39    2   40 f   25.780   1.1420   26.020   1.6770   25.540   1.5520 0.4785000 2.285000 
1 1 1   39    2   41 o   40.750   0.7009   40.730   0.9988   40.780   0.9835 -0.5587000E-01 1.402000 
1 1 1   39    2   42 o   14.430   1.8150   16.180   2.2430   12.670   2.8530 3.511000 3.629000 
1 1 1   39    2   43 o   40.920   0.7914   38.670   1.1280   43.180   1.1110 -4.516000 1.583000 
1 1 1   39    2   44 o   4.5970   1.6090   4.5840   2.2620   4.6100   2.2900 -0.2574000E-01 3.219000 
1 1 1   39    2   45 f   6.2480   2.0190   6.0960   2.7730   6.3990   2.9360 -0.3028000 4.039000 
1 1 1   39    2   46 o   10.280   2.2290   10.020   3.1750   10.530   3.1300 -0.5124000 4.458000 
1 1 1   39    2   47 o   17.740   1.4270   18.110   1.9890   17.360   2.0470 0.7516000 2.854000 
1 1 1   39    2   48 o   5.8310   1.8810   5.2580   2.4940   6.4030   2.8170 -1.145000 3.762000 
1 1 1   39    3    0 o   33.550   1.2020   33.550   1.2020   33.550   1.2020 0.000000 0.000000 
1 1 1   39    3    1 o   23.320   1.1880   23.600   1.6640   23.040   1.6950 0.5584000 2.376000 
1 1 1   39    3    2 o   29.700   0.9483   28.390   1.3710   31.020   1.3110 -2.629000 1.897000 
1 1 1   39    3    3 o   62.310   0.5709   61.520   0.8026   63.110   0.8122 -1.591000 1.142000 
1 1 1   39    3    4 o   44.740   0.6939   44.700   0.9999   44.770   0.9624 -0.7551000E-01 1.388000 
1 1 1   39    3    5 o   48.920   0.6394   48.470   0.9164   49.370   0.8918 -0.9045000 1.279000 
1 1 1   39    3    6 o   48.340   0.6470   48.170   0.9341   48.510   0.8957 -0.3378000 1.294000 
1 1 1   39    3    7 o   18.030   1.5410   16.460   2.4110   19.610   1.9180 -3.152000 3.081000 
1 1 1   39    3    8 o   56.410   0.6376   55.610   0.9767   57.210   0.8200 -1.598000 1.275000 
1 1 1   39    3    9 o   34.720   0.8310   34.850   1.1830   34.600   1.1670 0.2559000 1.662000 
1 1 1   39    3   10 o   29.610   0.9349   30.470   1.2770   28.750   1.3660 1.726000 1.870000 
1 1 1   39    3   11 o   28.140   1.2790   29.630   1.4720   26.660   2.0930 2.972000 2.559000 
1 1 1   39    3   12 o   21.710   1.3120   22.230   1.7980   21.190   1.9110 1.043000 2.624000 
1 1 1   39    3   13 o   39.440   0.7557   37.540   1.1200   41.340   1.0150 -3.799000 1.511000 
1 1 1   39    3   14 o   36.180   0.7835   35.360   1.1170   37.000   1.0990 -1.644000 1.567000 
1 1 1   39    3   15 o   21.890   1.2460   20.520   1.8170   23.250   1.7050 -2.722000 2.492000 
1 1 1   39    3   16 o   23.550   1.1870   25.430   1.5140   21.670   1.8280 3.757000 2.374000 
1 1 1   39    3   17 o   58.980   0.5647   58.670   0.7871   59.290   0.8100 -0.6261000 1.129000 
1 1 1   39    3   18 o   23.360   1.1470   23.060   1.6140   23.670   1.6300 -0.6132000 2.294000 
1 1 1   39    3   19 o   62.030   0.5583   62.440   0.7693   61.630   0.8092 0.8086000 1.117000 
1 1 1   39    3   20 o   19.260   1.4440   20.400   1.8350   18.120   2.2300 2.282000 2.888000 
1 1 1   39    3   21 o   75.850   0.5521   75.520   0.7816   76.180   0.7800 -0.6626000 1.104000 
1 1 1   39    3   22 o   28.690   0.9709   28.340   1.3740   29.040   1.3720 -0.7019000 1.942000 
1 1 1   39    3   23 o   25.250   1.1200   24.660   1.6300   25.850   1.5360 -1.183000 2.240000 
1 1 1   39    3   24 o   20.890   1.3700   21.180   1.8870   20.600   1.9880 0.5832000 2.741000 
1 1 1   39    3   25 o   9.7870   2.3280   9.0730   3.2480   10.500   3.3350 -1.427000 4.655000 
1 1 1   39    3   26 o   33.830   0.9616   31.810   1.3790   35.840   1.3410 -4.029000 1.923000 
1 1 1   39    3   27 o   26.860   1.0900   26.480   1.5650   27.250   1.5180 -0.7650000 2.180000 
1 1 1   39    3   28 o   26.010   1.1360   27.900   1.4710   24.120   1.7320 3.786000 2.272000 
1 1 1   39    3   29 o   13.140   2.2980   15.040   3.1740   11.240   3.3250 3.792000 4.597000 
1 1 1   39    3   30 o   58.290   0.5971   58.380   0.8493   58.190   0.8395 0.1845000 1.194000 
1 1 1   39    3   31 o   12.050   2.0590   8.1420   3.2100   15.950   2.5800 -7.810000 4.118000 
1 1 1   39    3   32 o   60.230   0.6251   59.460   0.9361   61.010   0.8286 -1.544000 1.250000 
1 1 1   39    3   33 o   19.090   1.4510   20.280   1.8880   17.900   2.2030 2.385000 2.901000 
1 1 1   39    3   34 o   21.940   1.2700   22.350   1.7520   21.520   1.8400 0.8305000 2.541000 
1 1 1   39    3   35 o   41.290   0.7318   39.470   1.0620   43.110   1.0070 -3.639000 1.464000 
1 1 1   39    3   36 o   9.5380   2.1730   12.630   3.2690   6.4450   2.8630 6.185000 4.345000 
1 1 1   39    3   37 o   39.890   0.7412   39.350   1.0640   40.420   1.0320 -1.068000 1.482000 
1 1 1   39    3   38 o   55.360   0.6407   54.540   0.9451   56.180   0.8651 -1.641000 1.281000 
1 1 1   39    3   39 o   6.5750   2.0560   6.9730   3.0210   6.1780   2.7900 0.7949000 4.112000 
1 1 1   39    3   40 o   9.3690   2.1490   6.7610   2.9280   11.980   3.1480 -5.215000 4.299000 
1 1 1   39    3   41 o   21.890   1.1770   19.880   1.8170   23.910   1.4950 -4.035000 2.353000 
1 1 1   39    3   42 o   15.190   1.7280   16.380   2.2620   14.000   2.6120 2.379000 3.455000 
1 1 1   39    3   43 o   37.970   0.7803   36.740   1.0340   39.210   1.1690 -2.468000 1.561000 
1 1 1   39    3   44 o   15.620   1.8520   14.710   2.9610   16.530   2.2260 -1.819000 3.704000 
1 1 1   39    3   45 o   8.6110   2.2450   9.0940   3.2160   8.1290   3.1340 0.9650000 4.491000 
1 1 1   39    3   46 o   7.5890   2.1270   6.6180   2.8600   8.5590   3.1500 -1.941000 4.255000 
1 1 1   39    3   47 o   19.200   1.3350   17.550   2.0480   20.840   1.7140 -3.289000 2.671000 
1 1 1   39    3   48 f   6.3720   1.9650   6.2140   2.7670   6.5300   2.7910 -0.3165000 3.930000 
1 1 1   39    4    0 o   29.440   1.3610   29.440   1.3610   29.440   1.3610 0.000000 0.000000 
1 1 1   39    4    1 o   24.120   1.1310   25.360   1.5400   22.870   1.6570 2.483000 2.262000 
1 1 1   39    4    2 o   26.920   1.0100   26.600   1.4320   27.230   1.4260 -0.6330000 2.021000 
1 1 1   39    4    3 o   47.680   0.6558   47.330   0.9299   48.030   0.9249 -0.7001000 1.312000 
1 1 1   39    4    4 o   48.920   0.6396   49.510   0.8975   48.340   0.9115 1.169000 1.279000 
1 1 1   39    4    5 o   65.690   0.5667   65.280   0.8083   66.100   0.7945 -0.8203000 1.133000 
1 1 1   39    4    6 f   45.960   0.6748   46.220   0.9432   45.690   0.9653 0.5314000 1.350000 
1 1 1   39    4    7 o   13.370   2.0740   11.150   3.2570   15.600   2.5710 -4.443000 4.149000 
1 1 1   39    4    8 o   34.110   0.8506   34.140   1.1950   34.080   1.2100 0.6140000E-01 1.701000 
1 1 1   39    4    9 o   22.690   1.2690   24.580   1.6610   20.800   1.9190 3.778000 2.538000 
1 1 1   39    4   10 o   60.780   0.5797   60.520   0.8087   61.040   0.8309 -0.5239000 1.159000 
1 1 1   39    4   11 o   63.210   0.6527   64.680   0.9125   61.750   0.9335 2.928000 1.305000 
1 1 1   39    4   12 o   22.600   1.2110   22.000   1.7610   23.200   1.6640 -1.197000 2.423000 
1 1 1   39    4   13 o   32.360   0.8832   33.050   1.2440   31.670   1.2540 1.379000 1.766000 
1 1 1   39    4   14 o   39.340   0.8725   36.720   1.2860   41.970   1.1800 -5.252000 1.745000 
1 1 1   39    4   15 o   36.970   0.7847   37.430   1.0860   36.510   1.1330 0.9238000 1.569000 
1 1 1   39    4   16 o   12.650   2.0930   14.260   2.7740   11.040   3.1350 3.223000 4.186000 
1 1 1   39    4   17 o   98.610   0.5674   98.890   0.8005   98.330   0.8043 0.5681000 1.135000 
1 1 1   39    4   18 o   69.110   0.5506   69.370   0.7755   68.860   0.7817 0.5078000 1.101000 
1 1 1   39    4   19 f   50.860   0.6157   50.420   0.8676   51.310   0.8740 -0.8856000 1.231000 
1 1 1   39    4   20 o   40.790   0.7237   41.170   0.9911   40.400   1.0550 0.7714000 1.447000 
1 1 1   39    4   21 o   63.230   0.5561   62.470   0.7794   63.990   0.7933 -1.518000 1.112000 
1 1 1   39    4   22 o   16.300   1.7160   15.450   2.5910   17.150   2.2520 -1.695000 3.433000 
1 1 1   39    4   23 o   38.440   0.8230   39.000   1.0540   37.890   1.2650 1.110000 1.646000 
1 1 1   39    4   24 o   8.1300   2.1970   6.3810   2.8440   9.8790   3.3490 -3.498000 4.393000 
1 1 1   39    4   25 o   31.120   0.9231   31.050   1.3000   31.200   1.3110 -0.1455000 1.846000 
1 1 1   39    4   26 o   39.330   0.7623   38.390   1.0870   40.270   1.0700 -1.875000 1.525000 
1 1 1   39    4   27 o   27.560   1.0490   27.670   1.4580   27.440   1.5100 0.2245000 2.099000 
1 1 1   39    4   28 o   41.340   0.8037   39.490   1.2360   43.190   1.0280 -3.702000 1.607000 
1 1 1   39    4   29 o   34.070   0.8645   33.490   1.2280   34.650   1.2170 -1.163000 1.729000 
1 1 1   39    4   30 o   36.240   0.8339   36.280   1.1730   36.200   1.1860 0.7808000E-01 1.668000 
1 1 1   39    4   31 o   35.780   0.8301   36.420   1.1370   35.140   1.2100 1.280000 1.660000 
1 1 1   39    4   32 o   36.480   0.9143   36.640   1.2680   36.320   1.3180 0.3206000 1.829000 
1 1 1   39    4   33 o   22.830   1.2390   21.930   1.7940   23.730   1.7090 -1.804000 2.478000 
1 1 1   39    4   34 o   9.6130   2.3510   9.3410   3.3240   9.8850   3.3240 -0.5441000 4.701000 
1 1 1   39    4   35 o   54.170   0.6113   53.710   0.8679   54.630   0.8611 -0.9206000 1.223000 
1 1 1   39    4   36 o   6.0350   1.9510   6.0850   2.7720   5.9840   2.7470 0.1013000 3.902000 
1 1 1   39    4   37 o   49.360   0.6378   49.210   0.9056   49.510   0.8984 -0.2989000 1.276000 
1 1 1   39    4   38 o   41.240   0.7760   40.660   1.1690   41.810   1.0200 -1.153000 1.552000 
1 1 1   39    4   39 o   14.890   1.8910   16.270   2.5090   13.520   2.8290 2.749000 3.782000 
1 1 1   39    4   40 o   18.200   1.6180   14.980   2.6880   21.430   1.8010 -6.450000 3.235000 
1 1 1   39    4   41 o   32.250   0.8239   31.420   1.1920   33.080   1.1380 -1.654000 1.648000 
1 1 1   39    4   42 o   9.6480   2.2070   8.4070   3.0930   10.890   3.1500 -2.482000 4.415000 
1 1 1   39    4   43 o   26.360   1.0130   24.210   1.5160   28.520   1.3430 -4.317000 2.026000 
1 1 1   39    4   44 o   22.720   1.2450   22.090   1.7240   23.360   1.7980 -1.269000 2.491000 
1 1 1   39    4   45 o   14.020   1.8940   13.700   2.7050   14.350   2.6530 -0.6503000 3.789000 
1 1 1   39    4   46 o   15.770   1.5870   17.370   2.0760   14.160   2.4000 3.207000 3.174000 
1 1 1   39    4   47 o   14.980   1.6420   14.790   2.4260   15.160   2.2130 -0.3629000 3.284000 
1 1 1   39    4   48 o   12.840   2.0490   13.040   2.7670   12.650   3.0240 0.3818000 4.099000 
1 1 1   39    5    0 o   7.2060   3.0520   7.2060   3.0520   7.2060   3.0520 0.000000 0.000000 
1 1 1   39    5    1 o   63.830   0.5686   63.840   0.8034   63.820   0.8047 0.2355000E-01 1.137000 
1 1 1   39    5    2 o   12.290   2.2180   13.230   3.0670   11.350   3.2050 1.880000 4.436000 
1 1 1   39    5    3 o   46.000   0.6580   45.780   0.9364   46.210   0.9247 -0.4258000 1.316000 
1 1 1   39    5    4 o   49.440   0.6280   49.190   0.8879   49.680   0.8884 -0.4879000 1.256000 
1 1 1   39    5    5 o   26.780   1.0640   26.030   1.5360   27.540   1.4730 -1.518000 2.128000 
1 1 1   39    5    6 o   20.300   1.4090   20.860   1.9610   19.750   2.0230 1.111000 2.817000 
1 1 1   39    5    7 o   30.380   0.9435   30.280   1.3180   30.480   1.3500 -0.1994000 1.887000 
1 1 1   39    5    8 o   50.600   0.6396   50.990   0.9140   50.220   0.8949 0.7742000 1.279000 
1 1 1   39    5    9 o   30.190   0.9510   30.620   1.3210   29.760   1.3680 0.8673000 1.902000 
1 1 1   39    5   10 o   42.310   0.8398   42.800   1.1570   41.810   1.2170 0.9839000 1.680000 
1 1 1   39    5   11 o   24.700   1.1270   24.150   1.6610   25.240   1.5220 -1.094000 2.253000 
1 1 1   39    5   12 o   72.410   0.5468   72.560   0.7803   72.270   0.7661 0.2823000 1.094000 
1 1 1   39    5   13 o   34.870   0.8293   35.690   1.1260   34.050   1.2170 1.644000 1.659000 
1 1 1   39    5   14 o   35.160   0.8293   36.050   1.1400   34.260   1.2050 1.789000 1.659000 
1 1 1   39    5   15 o   84.080   0.5489   83.960   0.7872   84.210   0.7652 -0.2519000 1.098000 
1 1 1   39    5   16 o   15.040   1.8840   15.390   2.6160   14.680   2.7110 0.7142000 3.767000 
1 1 1   39    5   17 o   51.690   0.6131   50.650   0.8825   52.740   0.8513 -2.093000 1.226000 
1 1 1   39    5   18 o   28.470   0.9494   29.350   1.3230   27.580   1.3620 1.766000 1.899000 
1 1 1   39    5   19 o   58.200   0.5796   57.650   0.8231   58.740   0.8162 -1.090000 1.159000 
1 1 1   39    5   20 f   63.800   0.5539   64.500   0.7918   63.100   0.7747 1.401000 1.108000 
1 1 1   39    5   21 f   25.950   1.0930   27.060   1.4300   24.840   1.6530 2.218000 2.185000 
1 1 1   39    5   22 o   28.270   0.9870   27.810   1.3990   28.730   1.3930 -0.9136000 1.974000 
1 1 1   39    5   23 o   36.090   0.8172   35.200   1.1580   36.970   1.1540 -1.766000 1.634000 
1 1 1   39    5   24 o   37.000   0.7932   35.980   1.1160   38.010   1.1270 -2.033000 1.586000 
1 1 1   39    5   25 o   20.520   1.4060   19.530   2.0680   21.510   1.9050 -1.982000 2.812000 
1 1 1   39    5   26 o   28.290   0.9980   28.810   1.4000   27.770   1.4220 1.035000 1.996000 
1 1 1   39    5   27 o   32.260   0.9243   32.090   1.2880   32.430   1.3270 -0.3392000 1.849000 
1 1 1   39    5   28 o   50.830   0.6864   50.670   1.0050   50.980   0.9348 -0.3093000 1.373000 
1 1 1   39    5   29 o   17.220   1.6860   18.300   2.1920   16.140   2.5620 2.166000 3.372000 
1 1 1   39    5   30 o   22.140   1.3100   24.030   1.6780   20.250   2.0110 3.786000 2.619000 
1 1 1   39    5   31 o   27.840   1.1130   29.650   1.5410   26.030   1.6070 3.617000 2.226000 
1 1 1   39    5   32 o   36.480   0.8290   35.990   1.1850   36.960   1.1600 -0.9655000 1.658000 
1 1 1   39    5   33 o   22.290   1.2870   21.000   1.9530   23.570   1.6770 -2.566000 2.574000 
1 1 1   39    5   34 o   10.150   2.2790   11.900   3.2030   8.4070   3.2440 3.490000 4.559000 
1 1 1   39    5   35 o   63.570   0.5704   62.580   0.8008   64.550   0.8125 -1.966000 1.141000 
1 1 1   39    5   36 o   23.850   1.1620   21.970   1.7660   25.720   1.5100 -3.742000 2.323000 
1 1 1   39    5   37 o   54.750   0.6420   56.150   0.9490   53.360   0.8650 2.785000 1.284000 
1 1 1   39    5   38 o   26.150   1.0650   25.500   1.5110   26.810   1.5020 -1.312000 2.131000 
1 1 1   39    5   39 o   18.830   1.6460   23.600   1.8250   14.060   2.7410 9.533000 3.293000 
1 1 1   39    5   40 o   21.170   1.2650   20.480   1.8490   21.860   1.7260 -1.376000 2.529000 
1 1 1   39    5   41 o   20.020   1.3010   21.180   1.7180   18.860   1.9550 2.320000 2.603000 
1 1 1   39    5   42 o   8.9040   2.2140   8.1350   3.0470   9.6730   3.2130 -1.538000 4.428000 
1 1 1   39    5   43 f   15.340   1.7650   18.060   1.9180   12.610   2.9630 5.443000 3.530000 
1 1 1   39    5   44 o   9.4230   2.0540   6.7060   2.9330   12.140   2.8770 -5.434000 4.108000 
1 1 1   39    5   45 o   10.860   2.1330   9.7150   3.1670   12.010   2.8590 -2.293000 4.266000 
1 1 1   39    5   46 o   8.3550   2.2120   8.5500   3.1120   8.1610   3.1450 0.3890000 4.425000 
1 1 1   39    5   47 o   13.450   1.9120   17.530   2.0660   9.3720   3.2180 8.156000 3.824000 
1 1 1   39    5   48 o   10.010   2.1850   11.510   2.9570   8.5180   3.2180 2.989000 4.370000 
1 1 1   39    6    0 o   33.920   1.1910   33.920   1.1910   33.920   1.1910 0.000000 0.000000 
1 1 1   39    6    1 o   88.230   0.5575   88.250   0.7901   88.210   0.7868 0.3783000E-01 1.115000 
1 1 1   39    6    2 o   31.540   0.9400   31.490   1.3470   31.590   1.3110 -0.1031000 1.880000 
1 1 1   39    6    3 o   76.450   0.5550   76.450   0.7783   76.450   0.7913 -0.4288000E-02 1.110000 
1 1 1   39    6    4 o   46.900   0.6703   47.300   0.9699   46.500   0.9255 0.8047000 1.341000 
1 1 1   39    6    5 o   23.630   1.2080   26.210   1.5250   21.050   1.8730 5.165000 2.415000 
1 1 1   39    6    6 o   44.100   0.6795   45.240   0.9462   42.950   0.9756 2.290000 1.359000 
1 1 1   39    6    7 o   44.990   0.6772   44.890   0.9354   45.090   0.9796 -0.2042000 1.354000 
1 1 1   39    6    8 o   31.430   0.8841   31.460   1.2400   31.410   1.2610 0.5328000E-01 1.768000 
1 1 1   39    6    9 o   49.260   0.6957   47.980   1.0780   50.530   0.8800 -2.546000 1.391000 
1 1 1   39    6   10 o   60.220   0.6199   59.120   0.9467   61.320   0.8006 -2.198000 1.240000 
1 1 1   39    6   11 o   35.960   0.8948   37.070   1.1160   34.840   1.3990 2.232000 1.790000 
1 1 1   39    6   12 o   94.550   0.5668   94.040   0.8017   95.050   0.8015 -1.013000 1.134000 
1 1 1   39    6   13 o   32.960   1.0400   29.320   1.6210   36.600   1.3040 -7.278000 2.080000 
1 1 1   39    6   14 o   38.460   0.7439   39.290   1.0500   37.630   1.0550 1.651000 1.488000 
1 1 1   39    6   15 o   78.960   0.5348   79.530   0.7612   78.390   0.7514 1.147000 1.070000 
1 1 1   39    6   16 o   56.840   0.5885   57.460   0.8284   56.220   0.8360 1.231000 1.177000 
1 1 1   39    6   17 o   29.090   0.9298   29.550   1.3030   28.630   1.3270 0.9181000 1.860000 
1 1 1   39    6   18 o   48.530   0.6256   49.850   0.8685   47.210   0.9007 2.637000 1.251000 
1 1 1   39    6   19 o   58.970   0.5729   59.340   0.8029   58.590   0.8173 0.7419000 1.146000 
1 1 1   39    6   20 o   75.170   0.5427   75.170   0.7557   75.170   0.7791 -0.2258000E-02 1.085000 
1 1 1   39    6   21 o   11.580   2.1920   13.430   2.8320   9.7340   3.3470 3.695000 4.385000 
1 1 1   39    6   22 o   22.300   1.2660   19.990   1.9530   24.610   1.6120 -4.626000 2.532000 
1 1 1   39    6   23 o   11.250   2.2200   13.220   3.0460   9.2730   3.2300 3.948000 4.439000 
1 1 1   39    6   24 f   9.4840   2.3630   9.1170   3.3200   9.8520   3.3630 -0.7359000 4.726000 
1 1 1   39    6   25 o   12.310   2.2260   13.430   2.9470   11.190   3.3380 2.239000 4.453000 
1 1 1   39    6   26 o   7.6930   2.2460   7.8240   3.1880   7.5620   3.1650 0.2617000 4.492000 
1 1 1   39    6   27 o   8.4460   2.2780   9.7200   3.3560   7.1720   3.0800 2.549000 4.555000 
1 1 1   39    6   28 o   46.210   0.6812   46.690   0.9346   45.730   0.9912 0.9531000 1.362000 
1 1 1   39    6   29 o   16.470   1.7770   17.200   2.3980   15.740   2.6230 1.460000 3.554000 
1 1 1   39    6   30 o   57.290   0.6047   57.050   0.8579   57.520   0.8524 -0.4700000 1.209000 
1 1 1   39    6   31 o   22.920   1.2920   22.830   1.7910   23.010   1.8620 -0.1832000 2.584000 
1 1 1   39    6   32 o   30.360   1.0280   29.110   1.4140   31.600   1.4930 -2.490000 2.056000 
1 1 1   39    6   33 o   13.720   2.0850   12.560   3.0810   14.890   2.8110 -2.324000 4.171000 
1 1 1   39    6   34 f   7.6050   2.0710   9.7760   3.2300   5.4350   2.5920 4.341000 4.141000 
1 1 1   39    6   35 o   52.740   0.6135   52.820   0.8616   52.660   0.8735 0.1671000 1.227000 
1 1 1   39    6   36 o   25.520   1.2250   24.290   1.7820   26.760   1.6810 -2.470000 2.450000 
1 1 1   39    6   37 o   40.590   0.7300   39.950   1.0240   41.240   1.0410 -1.287000 1.460000 
1 1 1   39    6   38 o   5.7840   1.8940   6.2360   2.8030   5.3330   2.5460 0.9032000 3.787000 
1 1 1   39    6   39 o   31.230   0.9931   31.520   1.3790   30.950   1.4300 0.5709000 1.986000 
1 1 1   39    6   40 o   13.530   1.9470   14.930   2.4370   12.130   3.0390 2.804000 3.895000 
1 1 1   39    6   41 o   10.820   2.1630   10.900   3.1110   10.750   3.0060 0.1419000 4.326000 
1 1 1   39    6   42 o   13.500   1.8920   12.620   2.8480   14.380   2.4910 -1.754000 3.783000 
1 1 1   39    6   43 f   12.230   2.1940   16.250   2.7110   8.2070   3.4510 8.040000 4.388000 
1 1 1   39    6   44 o   30.650   1.2120   26.760   1.6000   34.540   1.8210 -7.785000 2.424000 
1 1 1   39    6   45 o   8.3640   2.1040   10.750   3.2010   5.9750   2.7300 4.779000 4.207000 
1 1 1   39    6   46 o   23.950   1.0980   25.250   1.4240   22.640   1.6710 2.603000 2.196000 
1 1 1   39    6   47 f   9.6370   1.9440   13.110   2.7130   6.1620   2.7850 6.950000 3.888000 
1 1 1   39    6   48 o   12.130   2.2850   11.920   2.8700   12.350   3.5560 -0.4261000 4.570000 
1 1 1   39    7    0 f   57.170   0.8590   57.170   0.8590   57.170   0.8590 0.000000 0.000000 
1 1 1   39    7    1 o  110.500   0.6019  110.900   0.8557  110.000   0.8467 0.8838000 1.204000 
1 1 1   39    7    2 o   29.820   0.9623   28.720   1.4030   30.930   1.3170 -2.209000 1.925000 
1 1 1   39    7    3 o   79.100   0.5552   80.030   0.7822   78.170   0.7881 1.858000 1.110000 
1 1 1   39    7    4 o   57.590   0.5983   57.710   0.8304   57.470   0.8615 0.2346000 1.197000 
1 1 1   39    7    5 f   95.530   0.5769   96.430   0.8224   94.620   0.8094 1.810000 1.154000 
1 1 1   39    7    6 o   42.940   0.7305   42.310   1.0270   43.570   1.0390 -1.253000 1.461000 
1 1 1   39    7    7 o   25.530   1.2120   27.270   1.7150   23.800   1.7120 3.467000 2.423000 
1 1 1   39    7    8 o   34.150   1.0010   35.450   1.3570   32.850   1.4710 2.595000 2.001000 
1 1 1   39    7    9 o   28.490   1.0280   29.020   1.4080   27.960   1.4980 1.062000 2.056000 
1 1 1   39    7   10 o   19.630   1.4750   18.300   2.2720   20.950   1.8820 -2.652000 2.950000 
1 1 1   39    7   11 o   38.710   0.7826   38.860   1.1130   38.560   1.1010 0.2929000 1.565000 
1 1 1   39    7   12 o   59.450   0.6266   58.490   0.9337   60.410   0.8358 -1.924000 1.253000 
1 1 1   39    7   13 o   58.760   0.5668   58.640   0.7932   58.880   0.8099 -0.2389000 1.134000 
1 1 1   39    7   14 o   35.190   0.8353   35.260   1.1910   35.110   1.1710 0.1484000 1.671000 
1 1 1   39    7   15 o   51.590   0.6279   51.630   0.8949   51.550   0.8811 0.7793000E-01 1.256000 
1 1 1   39    7   16 o   67.320   0.5500   67.430   0.7695   67.210   0.7860 0.2165000 1.100000 
1 1 1   39    7   17 o   75.860   0.5399   75.980   0.7585   75.750   0.7685 0.2301000 1.080000 
1 1 1   39    7   18 o   46.780   0.6559   46.740   0.9272   46.810   0.9279 -0.6387000E-01 1.312000 
1 1 1   39    7   19 o   27.550   0.9888   27.350   1.4060   27.760   1.3900 -0.4070000 1.978000 
1 1 1   39    7   20 o   61.970   0.6195   61.580   0.9322   62.370   0.8161 -0.7915000 1.239000 
1 1 1   39    7   21 o   34.120   0.8397   33.350   1.1720   34.880   1.2020 -1.534000 1.679000 
1 1 1   39    7   22 o   22.730   1.2000   23.410   1.6210   22.040   1.7690 1.367000 2.400000 
1 1 1   39    7   23 o   14.650   1.9670   13.120   2.9800   16.180   2.5690 -3.065000 3.934000 
1 1 1   39    7   24 o   22.070   1.2740   22.770   1.7740   21.370   1.8280 1.403000 2.547000 
1 1 1   39    7   25 o   22.180   1.3100   22.810   1.7550   21.550   1.9470 1.258000 2.621000 
1 1 1   39    7   26 o   40.150   0.7708   39.190   1.1060   41.120   1.0740 -1.933000 1.542000 
1 1 1   39    7   27 o   26.420   1.0950   28.230   1.4440   24.610   1.6460 3.614000 2.189000 
1 1 1   39    7   28 o   30.820   0.9680   31.950   1.3350   29.690   1.4020 2.261000 1.936000 
1 1 1   39    7   29 o   32.950   0.9165   32.610   1.2910   33.290   1.3010 -0.6751000 1.833000 
1 1 1   39    7   30 o   81.250   0.5676   80.460   0.8011   82.040   0.8042 -1.580000 1.135000 
1 1 1   39    7   31 f   25.110   1.2670   26.050   1.5770   24.160   1.9850 1.881000 2.535000 
1 1 1   39    7   32 o   61.600   0.6435   60.870   0.8341   62.330   0.9802 -1.457000 1.287000 
1 1 1   39    7   33 o   31.770   0.9063   32.070   1.2500   31.470   1.3130 0.5956000 1.813000 
1 1 1   39    7   34 o   21.040   1.2810   20.420   1.8270   21.660   1.7960 -1.239000 2.562000 
1 1 1   39    7   35 f   40.980   0.7259   40.620   1.0280   41.350   1.0250 -0.7348000 1.452000 
1 1 1   39    7   36 o   39.480   0.8469   39.110   1.1970   39.850   1.1980 -0.7447000 1.694000 
1 1 1   39    7   37 o   37.480   0.7635   37.610   1.0520   37.340   1.1070 0.2699000 1.527000 
1 1 1   39    7   38 o   16.140   1.7610   17.810   2.1090   14.480   2.8220 3.333000 3.523000 
1 1 1   39    7   39 o   36.090   0.8363   34.330   1.2910   37.850   1.0630 -3.524000 1.673000 
1 1 1   39    7   40 o   40.190   0.6733   40.830   0.9715   39.550   0.9325 1.275000 1.347000 
1 1 1   39    7   41 f   6.9460   2.0570   6.5650   2.8620   7.3260   2.9560 -0.7610000 4.114000 
1 1 1   39    7   42 o   21.030   1.2720   20.890   1.7030   21.180   1.8910 -0.2857000 2.545000 
1 1 1   39    7   43 o   17.500   1.6290   19.240   1.8510   15.770   2.6800 3.471000 3.257000 
1 1 1   39    7   44 o   23.180   1.2520   25.940   1.5440   20.410   1.9720 5.524000 2.505000 
1 1 1   39    7   45 o   10.870   2.1930   12.120   2.9850   9.6150   3.2140 2.503000 4.386000 
1 1 1   39    7   46 o   25.260   1.0600   25.600   1.4420   24.920   1.5530 0.6869000 2.119000 
1 1 1   39    7   47 o   9.5140   2.2260   10.670   3.1460   8.3590   3.1500 2.309000 4.452000 
1 1 1   39    8    0 o   44.330   0.9579   44.330   0.9579   44.330   0.9579 0.000000 0.000000 
1 1 1   39    8    1 o   73.120   0.5657   73.090   0.7932   73.150   0.8068 -0.5601000E-01 1.131000 
1 1 1   39    8    2 o   65.970   0.5763   65.850   0.8253   66.100   0.8047 -0.2409000 1.153000 
1 1 1   39    8    3 o   85.810   0.5631   85.970   0.7895   85.640   0.8031 0.3304000 1.126000 
1 1 1   39    8    4 o   34.600   0.8662   34.320   1.2660   34.890   1.1820 -0.5731000 1.732000 
1 1 1   39    8    5 o  125.800   0.6483  125.700   0.9159  125.800   0.9177 -0.6683000E-01 1.297000 
1 1 1   39    8    6 o   80.460   0.5510   81.580   0.7857   79.340   0.7727 2.239000 1.102000 
1 1 1   39    8    7 o   27.160   1.4150   26.080   2.1020   28.250   1.8940 -2.163000 2.829000 
1 1 1   39    8    8 o   48.870   0.6398   48.960   0.8992   48.790   0.9104 0.1722000 1.280000 
1 1 1   39    8    9 o   32.990   0.8731   33.570   1.2100   32.420   1.2590 1.149000 1.746000 
1 1 1   39    8   10 o   6.5180   2.0360   6.9450   2.9750   6.0900   2.7810 0.8558000 4.072000 
1 1 1   39    8   11 o   9.5150   2.3070   10.930   3.3400   8.0950   3.1840 2.839000 4.614000 
1 1 1   39    8   12 o   61.930   0.5716   62.530   0.8178   61.340   0.7988 1.196000 1.143000 
1 1 1   39    8   13 o   47.810   0.6606   47.500   0.9429   48.130   0.9254 -0.6275000 1.321000 
1 1 1   39    8   14 o   69.080   0.5485   69.010   0.7634   69.140   0.7877 -0.1299000 1.097000 
1 1 1   39    8   15 o   52.500   0.5989   53.010   0.8393   52.000   0.8546 1.007000 1.198000 
1 1 1   39    8   16 o   68.640   0.5538   68.550   0.7821   68.730   0.7843 -0.1860000 1.108000 
1 1 1   39    8   17 f   83.650   0.5433   83.240   0.7649   84.060   0.7717 -0.8241000 1.087000 
1 1 1   39    8   18 o   13.070   2.0110   13.670   2.6830   12.470   2.9960 1.197000 4.022000 
1 1 1   39    8   19 o   26.610   1.0710   23.980   1.6610   29.240   1.3530 -5.254000 2.142000 
1 1 1   39    8   20 o   61.330   0.5628   61.490   0.7793   61.170   0.8122 0.3165000 1.126000 
1 1 1   39    8   21 o   12.150   2.2700   13.990   2.8310   10.320   3.5490 3.663000 4.540000 
1 1 1   39    8   22 o   32.280   0.9214   33.160   1.2750   31.400   1.3300 1.762000 1.843000 
1 1 1   39    8   23 o   19.650   1.4220   19.580   1.9770   19.730   2.0440 -0.1520000 2.844000 
1 1 1   39    8   24 o   25.960   1.1170   25.900   1.5620   26.020   1.5960 -0.1228000 2.233000 
1 1 1   39    8   25 o   34.080   0.8736   33.710   1.2360   34.450   1.2350 -0.7370000 1.747000 
1 1 1   39    8   26 o   48.000   0.6840   49.450   0.9493   46.550   0.9849 2.904000 1.368000 
1 1 1   39    8   27 o   7.0320   2.1570   6.7910   3.0150   7.2730   3.0870 -0.4822000 4.315000 
1 1 1   39    8   28 o   32.910   0.9114   31.940   1.3290   33.880   1.2480 -1.939000 1.823000 
1 1 1   39    8   29 o   43.210   0.7285   43.190   1.0330   43.230   1.0280 -0.4222000E-01 1.457000 
1 1 1   39    8   30 o   70.710   0.6207   69.250   0.8134   72.160   0.9378 -2.917000 1.241000 
1 1 1   39    8   31 o   17.680   1.9020   17.050   2.8310   18.310   2.5420 -1.263000 3.805000 
1 1 1   39    8   32 o   59.710   0.5935   59.490   0.8428   59.930   0.8360 -0.4403000 1.187000 
1 1 1   39    8   33 o   35.110   0.8413   35.350   1.1730   34.870   1.2060 0.4728000 1.683000 
1 1 1   39    8   34 o   18.020   1.5550   18.010   2.1370   18.020   2.2610 -0.1320000E-01 3.111000 
1 1 1   39    8   35 o   40.780   0.7393   41.050   1.0430   40.510   1.0480 0.5335000 1.479000 
1 1 1   39    8   36 o   7.9920   2.1360   5.6900   2.6500   10.290   3.3500 -4.603000 4.271000 
1 1 1   39    8   37 o   33.590   0.7906   33.440   1.1300   33.740   1.1060 -0.2999000 1.581000 
1 1 1   39    8   38 o   33.150   0.8441   33.040   1.1880   33.250   1.2000 -0.2096000 1.688000 
1 1 1   39    8   39 o   17.920   1.4360   18.830   1.9710   17.010   2.0900 1.819000 2.873000 
1 1 1   39    8   40 o   48.060   0.6388   48.730   0.8608   47.380   0.9441 1.353000 1.278000 
1 1 1   39    8   41 o   6.3660   2.0110   6.5440   2.8590   6.1880   2.8280 0.3555000 4.021000 
1 1 1   39    8   42 o   23.110   1.1690   22.220   1.6220   24.010   1.6830 -1.789000 2.337000 
1 1 1   39    8   43 o   13.380   2.0580   18.210   2.3120   8.5510   3.4050 9.661000 4.116000 
1 1 1   39    8   44 o   32.630   0.8741   31.920   1.2520   33.340   1.2200 -1.420000 1.748000 
1 1 1   39    8   45 o   7.7710   2.1680   8.8990   3.2280   6.6430   2.8950 2.256000 4.336000 
1 1 1   39    8   46 o   6.9550   2.0950   6.6220   2.8740   7.2890   3.0500 -0.6677000 4.191000 
1 1 1   39    8   47 o   8.5130   2.2080   9.0170   3.1070   8.0090   3.1390 1.008000 4.417000 
1 1 1   39    9    0 o   49.430   0.9682   49.430   0.9682   49.430   0.9682 0.000000 0.000000 
1 1 1   39    9    1 o   24.630   1.2210   27.610   1.5170   21.650   1.9150 5.961000 2.443000 
1 1 1   39    9    2 o   63.910   0.6252   63.240   0.8270   64.570   0.9378 -1.330000 1.250000 
1 1 1   39    9    3 o  106.600   0.5948  106.800   0.8428  106.400   0.8396 0.4669000 1.190000 
1 1 1   39    9    4 o   72.030   0.6072   71.320   0.7879   72.730   0.9240 -1.417000 1.214000 
1 1 1   39    9    5 o   66.030   0.6172   67.100   0.8242   64.950   0.9189 2.145000 1.234000 
1 1 1   39    9    6 o   78.960   0.6095   77.260   0.9222   80.670   0.7972 -3.415000 1.219000 
1 1 1   39    9    7 o   78.920   0.5579   78.730   0.7925   79.100   0.7854 -0.3738000 1.116000 
1 1 1   39    9    8 o   36.850   0.8924   36.260   1.1840   37.440   1.3350 -1.180000 1.785000 
1 1 1   39    9    9 o   59.450   0.6850   58.750   0.9778   60.160   0.9597 -1.415000 1.370000 
1 1 1   39    9   10 o   49.730   0.6923   50.400   0.9287   49.060   1.0270 1.339000 1.385000 
1 1 1   39    9   11 o   29.480   0.9876   28.380   1.4250   30.570   1.3670 -2.195000 1.975000 
1 1 1   39    9   12 o   15.140   1.9090   17.710   2.1530   12.570   3.1520 5.142000 3.817000 
1 1 1   39    9   13 o   47.160   0.6464   47.580   0.9054   46.740   0.9229 0.8372000 1.293000 
1 1 1   39    9   14 o   51.120   0.6314   52.630   0.8777   49.620   0.9080 3.007000 1.263000 
1 1 1   39    9   15 o   48.390   0.6427   48.380   0.9208   48.400   0.8969 -0.1233000E-01 1.285000 
1 1 1   39    9   16 o   30.510   0.9091   29.800   1.3210   31.230   1.2490 -1.422000 1.818000 
1 1 1   39    9   17 o   81.200   0.5473   81.470   0.7825   80.920   0.7653 0.5491000 1.095000 
1 1 1   39    9   18 o   36.930   0.7601   37.070   1.0810   36.800   1.0690 0.2757000 1.520000 
1 1 1   39    9   19 o   35.300   0.8113   34.790   1.1660   35.800   1.1290 -1.013000 1.623000 
1 1 1   39    9   20 o   30.930   0.9028   30.180   1.2790   31.670   1.2740 -1.490000 1.806000 
1 1 1   39    9   21 o   9.5420   2.3010   10.810   3.2930   8.2760   3.2160 2.531000 4.603000 
1 1 1   39    9   22 o   54.820   0.6170   54.610   0.8824   55.020   0.8627 -0.4065000 1.234000 
1 1 1   39    9   23 o   36.260   0.8098   35.570   1.1580   36.950   1.1320 -1.384000 1.620000 
1 1 1   39    9   24 o   37.600   0.7784   37.610   1.0880   37.590   1.1130 0.2064000E-01 1.557000 
1 1 1   39    9   25 o   34.470   0.8812   34.440   1.2330   34.510   1.2590 -0.6855000E-01 1.762000 
1 1 1   39    9   26 o   35.490   0.8450   36.140   1.1730   34.840   1.2170 1.303000 1.690000 
1 1 1   39    9   27 o   45.850   0.6974   46.330   0.9863   45.380   0.9863 0.9453000 1.395000 
1 1 1   39    9   28 o   17.960   1.6570   15.940   2.6560   19.980   1.9810 -4.039000 3.313000 
1 1 1   39    9   29 o   46.830   0.6883   46.810   0.9739   46.850   0.9731 -0.3733000E-01 1.377000 
1 1 1   39    9   30 o   33.370   0.8915   33.460   1.2470   33.290   1.2740 0.1767000 1.783000 
1 1 1   39    9   31 o   10.060   2.2830   12.270   3.2120   7.8520   3.2440 4.416000 4.565000 
1 1 1   39    9   32 o   46.000   0.6832   46.470   0.9631   45.530   0.9694 0.9416000 1.366000 
1 1 1   39    9   33 o   32.070   0.8910   32.460   1.2400   31.690   1.2800 0.7665000 1.782000 
1 1 1   39    9   34 o   29.310   0.9023   29.530   1.3040   29.100   1.2480 0.4252000 1.805000 
1 1 1   39    9   35 o   32.030   0.8699   31.900   1.2550   32.150   1.2050 -0.2496000 1.740000 
1 1 1   39    9   36 o   15.180   1.8420   13.730   2.7640   16.640   2.4370 -2.903000 3.685000 
1 1 1   39    9   37 o   26.920   1.0470   27.240   1.4000   26.600   1.5560 0.6335000 2.094000 
1 1 1   39    9   38 o   51.180   0.6396   51.750   0.8720   50.620   0.9361 1.126000 1.279000 
1 1 1   39    9   39 o   6.7360   2.1310   6.2630   2.8090   7.2090   3.2060 -0.9462000 4.263000 
1 1 1   39    9   40 o   14.240   1.8810   14.310   2.5670   14.170   2.7490 0.1426000 3.761000 
1 1 1   39    9   41 o   7.0760   2.1110   6.1070   2.7610   8.0450   3.1950 -1.937000 4.223000 
1 1 1   39    9   42 f   21.340   1.2180   20.610   1.7080   22.060   1.7360 -1.458000 2.435000 
1 1 1   39    9   43 o   21.580   1.5760   20.540   2.4240   22.620   2.0130 -2.076000 3.151000 
1 1 1   39    9   44 o   26.480   1.0220   27.560   1.4430   25.410   1.4480 2.150000 2.044000 
1 1 1   39    9   45 o   11.880   2.1620   12.490   2.9360   11.280   3.1740 1.209000 4.324000 
1 1 1   39    9   46 o   9.0220   2.3740   8.9660   3.4790   9.0780   3.2310 -0.1122000 4.748000 
1 1 1   39    9   47 o   8.8410   2.3470   8.4130   3.3990   9.2690   3.2380 -0.8558000 4.695000 
1 1 1   39   10    0 o   30.930   1.9890   30.930   1.9890   30.930   1.9890 0.000000 0.000000 
1 1 1   39   10    1 o   20.400   1.4460   21.560   1.9200   19.240   2.1630 2.324000 2.892000 
1 1 1   39   10    2 o  117.600   0.6753  117.800   0.8836  117.400   1.0210 0.3567000 1.351000 
1 1 1   39   10    3 o   95.520   0.6321   94.680   0.8229   96.370   0.9597 -1.688000 1.264000 
1 1 1   39   10    4 o  117.900   0.6284  118.300   0.8923  117.500   0.8850 0.8846000 1.257000 
1 1 1   39   10    5 o   76.740   0.5995   76.260   0.9033   77.210   0.7886 -0.9425000 1.199000 
1 1 1   39   10    6 o   37.660   0.7921   37.600   1.1480   37.730   1.0920 -0.1323000 1.584000 
1 1 1   39   10    7 f   57.620   0.6052   57.560   0.8642   57.680   0.8476 -0.1134000 1.210000 
1 1 1   39   10    8 o   26.700   1.0420   26.790   1.4830   26.610   1.4640 0.1809000 2.084000 
1 1 1   39   10    9 f   23.690   1.2880   24.840   1.6280   22.540   1.9960 2.299000 2.576000 
1 1 1   39   10   10 o   40.660   0.7511   41.010   1.0760   40.310   1.0480 0.7071000 1.502000 
1 1 1   39   10   11 o   44.110   0.6849   44.870   0.9651   43.340   0.9721 1.535000 1.370000 
1 1 1   39   10   12 o   57.840   0.5835   58.310   0.8345   57.370   0.8157 0.9446000 1.167000 
1 1 1   39   10   13 o   20.900   1.3270   20.320   1.8740   21.490   1.8810 -1.165000 2.655000 
1 1 1   39   10   14 o   58.600   0.5818   59.310   0.8179   57.890   0.8276 1.421000 1.164000 
1 1 1   39   10   15 o   43.370   0.6994   42.350   1.0380   44.380   0.9380 -2.031000 1.399000 
1 1 1   39   10   16 o   24.690   1.1540   26.060   1.5830   23.320   1.6780 2.731000 2.307000 
1 1 1   39   10   17 o   66.200   0.5539   66.190   0.7820   66.210   0.7846 -0.2282000E-01 1.108000 
1 1 1   39   10   18 o   38.330   0.7587   38.760   1.0850   37.890   1.0610 0.8736000 1.517000 
1 1 1   39   10   19 o   33.670   0.8493   34.450   1.1650   32.890   1.2360 1.565000 1.699000 
1 1 1   39   10   20 o   15.820   1.7580   15.140   2.5270   16.510   2.4460 -1.368000 3.517000 
1 1 1   39   10   21 o   19.210   1.4210   17.630   2.1260   20.790   1.8870 -3.160000 2.843000 
1 1 1   39   10   22 f   17.430   1.7610   15.810   2.7340   19.050   2.2180 -3.240000 3.521000 
1 1 1   39   10   23 o   24.420   1.1500   24.440   1.6130   24.400   1.6380 0.4366000E-01 2.299000 
1 1 1   39   10   24 o   11.530   2.2990   10.470   3.3140   12.580   3.1870 -2.105000 4.598000 
1 1 1   39   10   25 f   48.970   0.6689   49.130   0.9371   48.810   0.9549 0.3250000 1.338000 
1 1 1   39   10   26 o   45.530   0.6908   46.070   0.9849   44.990   0.9690 1.081000 1.382000 
1 1 1   39   10   27 o   78.760   0.5602   77.660   0.7845   79.860   0.8000 -2.203000 1.120000 
1 1 1   39   10   28 o   38.820   0.8035   38.850   1.1420   38.790   1.1300 0.5770000E-01 1.607000 
1 1 1   39   10   29 o   57.510   0.6216   56.660   0.8811   58.360   0.8771 -1.697000 1.243000 
1 1 1   39   10   30 o   20.060   1.6390   20.990   2.2250   19.130   2.4090 1.860000 3.279000 
1 1 1   39   10   31 o   24.780   1.1010   25.440   1.6020   24.110   1.5090 1.332000 2.201000 
1 1 1   39   10   32 o   45.870   0.6505   46.070   0.9452   45.670   0.8941 0.4091000 1.301000 
1 1 1   39   10   33 o   26.750   0.9713   27.020   1.4120   26.480   1.3340 0.5375000 1.943000 
1 1 1   39   10   34 o   6.1710   1.9720   6.4820   2.8580   5.8600   2.7180 0.6230000 3.944000 
1 1 1   39   10   35 o   24.300   1.3080   25.690   1.6810   22.910   2.0050 2.786000 2.617000 
1 1 1   39   10   36 o   13.470   1.9780   16.840   2.1260   10.110   3.3350 6.729000 3.956000 
1 1 1   39   10   37 o   14.220   1.9710   18.300   2.1090   10.140   3.3300 8.155000 3.942000 
1 1 1   39   10   38 o   25.000   1.2390   25.230   1.5160   24.770   1.9620 0.4515000 2.479000 
1 1 1   39   10   39 o   6.2970   1.9960   6.6560   2.9110   5.9390   2.7330 0.7173000 3.993000 
1 1 1   39   10   40 o   13.820   1.9470   12.490   2.8880   15.140   2.6110 -2.658000 3.893000 
1 1 1   39   10   41 o   24.250   1.1300   23.880   1.5950   24.630   1.6010 -0.7457000 2.260000 
1 1 1   39   10   42 o   8.5170   2.3360   10.300   3.4380   6.7350   3.1640 3.564000 4.672000 
1 1 1   39   10   43 o   15.050   2.1270   10.800   3.5610   19.290   2.3270 -8.487000 4.254000 
1 1 1   39   10   44 o   13.320   2.2790   12.780   3.6230   13.870   2.7650 -1.083000 4.558000 
1 1 1   39   10   45 o   20.980   1.4310   21.490   2.2310   20.460   1.7910 1.032000 2.861000 
1 1 1   39   10   46 o   12.380   2.1630   9.2770   3.5410   15.490   2.4840 -6.209000 4.325000 
1 1 1   39   10   47 o   10.420   2.1270   13.480   2.9390   7.3570   3.0750 6.126000 4.254000 
1 1 1   39   11    0 o   10.820   3.2940   10.820   3.2940   10.820   3.2940 0.000000 0.000000 
1 1 1   39   11    1 o   22.250   1.3120   20.930   1.8930   23.580   1.8180 -2.657000 2.625000 
1 1 1   39   11    2 f   80.840   0.5667   81.510   0.8131   80.180   0.7895 1.326000 1.133000 
1 1 1   39   11    3 o   43.630   0.9083   47.280   0.9639   39.970   1.5400 7.310000 1.817000 
1 1 1   39   11    4 f  120.400   0.6347  120.100   0.8967  120.800   0.8986 -0.7608000 1.269000 
1 1 1   39   11    5 o  102.400   0.5797  102.600   0.8187  102.300   0.8208 0.2502000 1.159000 
1 1 1   39   11    6 o   66.390   0.5722   66.280   0.8052   66.490   0.8133 -0.2104000 1.144000 
1 1 1   39   11    7 o   32.210   0.8925   32.960   1.1960   31.460   1.3250 1.501000 1.785000 
1 1 1   39   11    8 o   28.730   1.3260   29.940   1.5630   27.520   2.1410 2.420000 2.651000 
1 1 1   39   11    9 o   69.010   0.5667   69.650   0.7911   68.360   0.8117 1.290000 1.133000 
1 1 1   39   11   10 o   25.710   1.0610   24.870   1.5120   26.550   1.4880 -1.676000 2.121000 
1 1 1   39   11   11 o   65.480   0.5577   66.150   0.8002   64.820   0.7771 1.335000 1.115000 
1 1 1   39   11   12 o   33.110   0.8741   32.840   1.2630   33.380   1.2090 -0.5398000 1.748000 
1 1 1   39   11   13 o   18.940   1.5060   18.260   2.2170   19.620   2.0390 -1.365000 3.012000 
1 1 1   39   11   14 o   45.140   0.6727   44.800   0.9408   45.480   0.9619 -0.6762000 1.345000 
1 1 1   39   11   15 o   30.000   0.9480   29.680   1.3270   30.320   1.3540 -0.6382000 1.896000 
1 1 1   39   11   16 o   52.430   0.6167   51.950   0.8809   52.910   0.8634 -0.9579000 1.233000 
1 1 1   39   11   17 o   24.490   1.1350   25.480   1.5250   23.500   1.6820 1.975000 2.270000 
1 1 1   39   11   18 o   16.130   1.7920   17.670   2.2830   14.600   2.7630 3.068000 3.585000 
1 1 1   39   11   19 o   64.260   0.5716   64.790   0.8064   63.730   0.8104 1.067000 1.143000 
1 1 1   39   11   20 o   19.310   1.4300   20.610   1.8130   18.010   2.2130 2.603000 2.861000 
1 1 1   39   11   21 o   43.180   0.7125   43.710   0.9799   42.650   1.0350 1.065000 1.425000 
1 1 1   39   11   22 o   50.670   0.6342   49.510   0.9036   51.840   0.8901 -2.328000 1.268000 
1 1 1   39   11   23 o   13.400   2.4600   15.510   3.3830   11.300   3.5720 4.213000 4.920000 
1 1 1   39   11   24 o   31.650   0.9291   32.950   1.2790   30.350   1.3480 2.601000 1.858000 
1 1 1   39   11   25 o   34.240   0.8552   36.140   1.1360   32.330   1.2790 3.816000 1.710000 
1 1 1   39   11   26 o   17.430   1.7320   16.210   2.6180   18.660   2.2690 -2.450000 3.465000 
1 1 1   39   11   27 o   74.270   0.5693   74.250   0.8082   74.290   0.8019 -0.4317000E-01 1.139000 
1 1 1   39   11   28 o   60.930   0.5778   61.210   0.8531   60.640   0.7795 0.5668000 1.156000 
1 1 1   39   11   29 o   51.440   0.6221   51.930   0.9231   50.960   0.8341 0.9651000 1.244000 
1 1 1   39   11   30 o   29.550   1.0430   30.300   1.3790   28.800   1.5650 1.503000 2.085000 
1 1 1   39   11   31 o   41.350   0.7510   41.240   1.0580   41.460   1.0660 -0.2199000 1.502000 
1 1 1   39   11   32 o   47.340   0.6684   46.490   0.9418   48.200   0.9488 -1.712000 1.337000 
1 1 1   39   11   33 o   21.100   1.3380   21.720   1.7450   20.470   2.0300 1.256000 2.677000 
1 1 1   39   11   34 o   22.410   1.5900   19.720   2.5800   25.090   1.8590 -5.363000 3.180000 
1 1 1   39   11   35 o   13.520   2.1020   15.220   2.6310   11.830   3.2780 3.390000 4.203000 
1 1 1   39   11   36 o   13.230   2.0070   16.290   2.3310   10.170   3.2690 6.125000 4.015000 
1 1 1   39   11   37 o   9.0780   2.2490   10.500   3.2470   7.6540   3.1130 2.849000 4.498000 
1 1 1   39   11   38 o   10.410   2.2600   9.2000   3.1830   11.630   3.2090 -2.426000 4.520000 
1 1 1   39   11   39 o   15.890   1.7540   18.580   1.9040   13.200   2.9450 5.383000 3.507000 
1 1 1   39   11   40 o   13.090   2.0980   9.3620   3.5730   16.810   2.1990 -7.452000 4.195000 
1 1 1   39   11   41 o   9.9840   2.3800   9.0900   3.5250   10.880   3.1990 -1.787000 4.760000 
1 1 1   39   11   42 o   8.9620   2.3980   9.2630   3.4930   8.6620   3.2860 0.6007000 4.796000 
1 1 1   39   11   43 o   8.0410   2.2480   10.700   3.6930   5.3830   2.5650 5.316000 4.496000 
1 1 1   39   11   44 o   16.620   1.8160   14.490   2.9760   18.740   2.0820 -4.257000 3.632000 
1 1 1   39   11   45 o   18.690   1.5260   18.250   2.2770   19.140   2.0310 -0.8876000 3.051000 
1 1 1   39   11   46 o   11.330   2.2680   11.160   3.2960   11.500   3.1160 -0.3381000 4.536000 
1 1 1   39   12    0 o   55.450   0.8805   55.450   0.8805   55.450   0.8805 0.000000 0.000000 
1 1 1   39   12    1 o   18.550   2.2780   22.980   2.0020   14.110   4.0920 8.876000 4.555000 
1 1 1   39   12    2 o   73.120   0.7177   71.690   1.1950   74.560   0.7951 -2.873000 1.435000 
1 1 1   39   12    3 o   33.410   0.8782   32.870   1.2950   33.940   1.1870 -1.065000 1.756000 
1 1 1   39   12    4 o   98.870   0.5788   98.020   0.8108   99.710   0.8263 -1.694000 1.158000 
1 1 1   39   12    5 o   63.580   0.6225   63.220   0.8175   63.930   0.9389 -0.7096000 1.245000 
1 1 1   39   12    6 o   75.590   0.5609   75.320   0.7901   75.850   0.7963 -0.5306000 1.122000 
1 1 1   39   12    7 o   66.260   0.5579   65.600   0.7862   66.910   0.7919 -1.309000 1.116000 
1 1 1   39   12    8 o   54.610   0.6083   54.530   0.8596   54.680   0.8609 -0.1457000 1.217000 
1 1 1   39   12    9 o   44.260   0.6735   44.350   0.9322   44.170   0.9723 0.1888000 1.347000 
1 1 1   39   12   10 o   22.740   1.2240   21.340   1.8230   24.140   1.6330 -2.805000 2.447000 
1 1 1   39   12   11 o   43.090   0.7081   43.860   0.9692   42.320   1.0330 1.541000 1.416000 
1 1 1   39   12   12 o   13.780   2.0600   10.690   3.3780   16.870   2.3580 -6.178000 4.120000 
1 1 1   39   12   13 o   20.880   1.3120   21.230   1.8830   20.530   1.8290 0.7043000 2.625000 
1 1 1   39   12   14 o   40.110   0.7340   41.270   1.0160   38.950   1.0600 2.320000 1.468000 
1 1 1   39   12   15 o   47.880   0.6480   47.640   0.9274   48.130   0.9053 -0.4938000 1.296000 
1 1 1   39   12   16 o   73.770   0.5585   73.670   0.7905   73.860   0.7892 -0.1918000 1.117000 
1 1 1   39   12   17 o   32.420   0.8812   33.500   1.2130   31.340   1.2780 2.159000 1.762000 
1 1 1   39   12   18 o   8.5840   2.2890   8.5150   3.2110   8.6520   3.2620 -0.1366000 4.577000 
1 1 1   39   12   19 o   82.090   0.5476   82.360   0.7681   81.820   0.7806 0.5423000 1.095000 
1 1 1   39   12   20 o   47.330   0.6573   47.080   0.9210   47.590   0.9379 -0.5111000 1.315000 
1 1 1   39   12   21 o   57.760   0.6085   57.410   0.8519   58.120   0.8692 -0.7158000 1.217000 
1 1 1   39   12   22 o   53.700   0.6160   53.250   0.8510   54.140   0.8908 -0.8889000 1.232000 
1 1 1   39   12   23 o   10.140   2.3500   10.090   3.3070   10.180   3.3410 -0.9196000E-01 4.701000 
1 1 1   39   12   24 o   50.410   0.6432   50.460   0.9165   50.350   0.9027 0.1074000 1.286000 
1 1 1   39   12   25 o   19.650   1.3890   21.030   1.8850   18.270   2.0400 2.757000 2.778000 
1 1 1   39   12   26 o   13.740   2.0140   16.520   2.4350   10.950   3.2080 5.568000 4.028000 
1 1 1   39   12   27 o   67.480   0.5554   66.970   0.8219   67.990   0.7472 -1.017000 1.111000 
1 1 1   39   12   28 o   52.820   0.6382   51.700   0.9007   53.940   0.9044 -2.233000 1.276000 
1 1 1   39   12   29 o   9.8710   2.4460   10.230   3.3170   9.5090   3.5960 0.7232000 4.892000 
1 1 1   39   12   30 o   40.950   0.8165   41.430   1.0830   40.470   1.2220 0.9585000 1.633000 
1 1 1   39   12   31 o   37.030   0.8195   36.920   1.1370   37.140   1.1800 -0.2216000 1.639000 
1 1 1   39   12   32 o   45.650   0.6969   45.240   0.9434   46.060   1.0260 -0.8163000 1.394000 
1 1 1   39   12   33 o   19.830   1.4090   20.430   1.8850   19.230   2.0960 1.202000 2.819000 
1 1 1   39   12   34 o   29.080   1.0340   28.640   1.3640   29.520   1.5530 -0.8840000 2.067000 
1 1 1   39   12   35 o   6.0030   1.8910   7.3960   3.0200   4.6110   2.2760 2.786000 3.781000 
1 1 1   39   12   36 o   10.660   2.4500   10.430   3.6710   10.900   3.2460 -0.4649000 4.900000 
1 1 1   39   12   37 o   19.780   1.6080   20.420   2.4030   19.130   2.1370 1.290000 3.215000 
1 1 1   39   12   38 o   15.840   1.9220   16.030   2.8670   15.640   2.5610 0.3889000 3.844000 
1 1 1   39   12   39 o   12.870   2.2210   10.760   3.5830   14.970   2.6270 -4.210000 4.443000 
1 1 1   39   12   40 o   25.420   1.0800   25.530   1.6160   25.320   1.4320 0.2104000 2.159000 
1 1 1   39   12   41 o   5.3670   1.8390   5.3380   2.5820   5.3960   2.6190 -0.5807000E-01 3.678000 
1 1 1   39   12   42 o   7.8330   2.3100   6.9530   3.1670   8.7130   3.3640 -1.760000 4.621000 
1 1 1   39   12   43 o   17.070   1.7790   15.460   2.7790   18.680   2.2220 -3.222000 3.558000 
1 1 1   39   12   44 o   26.470   1.1000   26.350   1.6490   26.600   1.4570 -0.2493000 2.200000 
1 1 1   39   12   45 o   10.090   2.3130   9.0410   3.3380   11.130   3.2040 -2.092000 4.627000 
1 1 1   39   12   46 o   15.900   1.8430   17.060   2.4440   14.740   2.7610 2.316000 3.687000 
1 1 1   39   13    0 o   38.660   1.3120   38.660   1.3120   38.660   1.3120 0.000000 0.000000 
1 1 1   39   13    1 f   43.310   1.0070   43.760   1.4410   42.860   1.4060 0.9006000 2.014000 
1 1 1   39   13    2 o   63.900   0.5867   64.300   0.8448   63.500   0.8144 0.7979000 1.173000 
1 1 1   39   13    3 o   55.590   0.6124   55.480   0.8811   55.700   0.8508 -0.2283000 1.225000 
1 1 1   39   13    4 o   74.130   0.5928   73.590   0.7724   74.680   0.8994 -1.095000 1.186000 
1 1 1   39   13    5 o   52.860   0.6293   53.490   0.8677   52.230   0.9116 1.261000 1.259000 
1 1 1   39   13    6 o   59.850   0.5822   59.840   0.8236   59.860   0.8231 -0.1570000E-01 1.164000 
1 1 1   39   13    7 o   48.130   0.6733   48.380   0.9608   47.880   0.9436 0.5006000 1.347000 
1 1 1   39   13    8 o   35.350   0.8504   35.620   1.2050   35.080   1.2000 0.5399000 1.701000 
1 1 1   39   13    9 o   40.380   0.7171   40.640   0.9847   40.110   1.0430 0.5284000 1.434000 
1 1 1   39   13   10 o   11.540   2.2400   13.090   2.9570   9.9840   3.3660 3.106000 4.481000 
1 1 1   39   13   11 o   15.250   1.8790   15.030   2.6820   15.460   2.6320 -0.4352000 3.758000 
1 1 1   39   13   12 o   41.530   0.7067   42.100   0.9960   40.960   1.0030 1.141000 1.413000 
1 1 1   39   13   13 o   49.710   0.6408   48.970   0.9182   50.440   0.8941 -1.475000 1.282000 
1 1 1   39   13   14 o   46.500   0.7215   47.010   0.9730   45.990   1.0660 1.021000 1.443000 
1 1 1   39   13   15 o  101.000   0.5804  100.200   0.8194  101.800   0.8223 -1.645000 1.161000 
1 1 1   39   13   16 o   76.280   0.5568   75.840   0.7924   76.730   0.7824 -0.8831000 1.114000 
1 1 1   39   13   17 o   87.240   0.5588   87.960   0.7937   86.510   0.7869 1.452000 1.118000 
1 1 1   39   13   18 o   13.640   2.1050   13.860   2.9370   13.420   3.0150 0.4437000 4.209000 
1 1 1   39   13   19 o   36.100   0.8140   35.990   1.1220   36.200   1.1800 -0.2152000 1.628000 
1 1 1   39   13   20 o   43.800   0.7006   44.130   0.9483   43.470   1.0320 0.6526000 1.401000 
1 1 1   39   13   21 o   82.500   0.5246   82.140   0.7690   82.860   0.7138 -0.7234000 1.049000 
1 1 1   39   13   22 o   28.790   0.9414   28.770   1.3560   28.800   1.3060 -0.3931000E-01 1.883000 
1 1 1   39   13   23 o   12.780   2.0740   13.270   2.9890   12.290   2.8780 0.9740000 4.149000 
1 1 1   39   13   24 o   60.010   0.6073   60.450   0.8422   59.580   0.8751 0.8725000 1.215000 
1 1 1   39   13   25 o   26.780   1.1120   26.090   1.5650   27.470   1.5820 -1.385000 2.225000 
1 1 1   39   13   26 o   30.290   0.9649   30.020   1.3400   30.560   1.3890 -0.5446000 1.930000 
1 1 1   39   13   27 o   44.860   0.7117   44.780   0.9881   44.930   1.0240 -0.1531000 1.423000 
1 1 1   39   13   28 o   18.440   1.6490   20.580   1.9040   16.290   2.6920 4.295000 3.297000 
1 1 1   39   13   29 o   10.690   2.5020   11.710   3.4440   9.6700   3.6300 2.039000 5.004000 
1 1 1   39   13   30 o   21.510   1.3350   20.650   1.8920   22.360   1.8850 -1.709000 2.671000 
1 1 1   39   13   31 o   8.5760   2.3100   7.7950   3.1080   9.3570   3.4170 -1.562000 4.619000 
1 1 1   39   13   32 o   33.760   0.9716   33.260   1.5130   34.260   1.2190 -1.000000 1.943000 
1 1 1   39   13   33 o   23.080   1.3590   22.890   2.1090   23.280   1.7150 -0.3935000 2.719000 
1 1 1   39   13   34 o   17.600   1.9660   14.780   3.3780   20.410   2.0120 -5.635000 3.932000 
1 1 1   39   13   35 f   16.300   2.0030   15.130   3.2840   17.470   2.2920 -2.345000 4.005000 
1 1 1   39   13   36 o   11.160   2.3990   10.400   3.6700   11.920   3.0910 -1.518000 4.798000 
1 1 1   39   13   37 o   21.580   1.4410   21.330   2.2740   21.840   1.7700 -0.5042000 2.881000 
1 1 1   39   13   38 o   14.200   1.9860   12.760   3.1360   15.640   2.4390 -2.883000 3.973000 
1 1 1   39   13   39 o   9.3560   1.9720   5.8650   2.7260   12.850   2.8490 -6.982000 3.943000 
1 1 1   39   13   40 o   18.860   1.5420   16.250   2.5970   21.480   1.6640 -5.230000 3.084000 
1 1 1   39   13   41 o   20.680   1.7160   19.700   2.6570   21.660   2.1730 -1.957000 3.433000 
1 1 1   39   13   42 o   14.040   2.1170   14.910   2.9810   13.170   3.0070 1.742000 4.235000 
1 1 1   39   13   43 o   12.870   2.1540   14.120   2.8900   11.620   3.1940 2.497000 4.308000 
1 1 1   39   13   44 o   9.7900   2.0780   6.5290   2.9620   13.050   2.9150 -6.523000 4.156000 
1 1 1   39   13   45 o   8.5260   2.2940   7.2940   3.1190   9.7590   3.3650 -2.466000 4.588000 
1 1 1   39   13   46 o   9.2320   2.2460   11.690   3.3830   6.7710   2.9550 4.923000 4.492000 
1 1 1   39   14    0 o   7.2910   3.1270   7.2910   3.1270   7.2910   3.1270 0.000000 0.000000 
1 1 1   39   14    1 o   32.330   0.8999   31.500   1.3310   33.160   1.2110 -1.658000 1.800000 
1 1 1   39   14    2 o   75.660   0.5550   76.100   0.7781   75.220   0.7916 0.8800000 1.110000 
1 1 1   39   14    3 o   51.760   0.6837   51.880   1.0140   51.640   0.9171 0.2389000 1.367000 
1 1 1   39   14    4 o   50.550   0.6346   50.270   0.8869   50.820   0.9078 -0.5467000 1.269000 
1 1 1   39   14    5 o   50.310   0.6492   50.320   0.9007   50.300   0.9353 0.1778000E-01 1.298000 
1 1 1   39   14    6 o   48.840   0.6450   48.560   0.9144   49.120   0.9099 -0.5609000 1.290000 
1 1 1   39   14    7 o   14.060   2.0370   13.850   2.9140   14.260   2.8470 -0.4101000 4.074000 
1 1 1   39   14    8 o   20.510   1.4020   20.680   1.9760   20.340   1.9890 0.3316000 2.803000 
1 1 1   39   14    9 o   46.060   0.7269   45.370   0.9664   46.750   1.0860 -1.382000 1.454000 
1 1 1   39   14   10 o   26.230   1.0690   25.820   1.4820   26.630   1.5410 -0.8113000 2.138000 
1 1 1   39   14   11 o   26.040   1.0840   26.640   1.4890   25.440   1.5760 1.194000 2.168000 
1 1 1   39   14   12 o   27.540   1.0020   27.550   1.3980   27.540   1.4370 0.1429000E-01 2.005000 
1 1 1   39   14   13 o   66.580   0.5721   65.880   0.8067   67.280   0.8114 -1.395000 1.144000 
1 1 1   39   14   14 o   28.400   1.0280   28.250   1.4810   28.560   1.4260 -0.3084000 2.056000 
1 1 1   39   14   15 o   61.590   0.5900   62.610   0.8208   60.560   0.8479 2.051000 1.180000 
1 1 1   39   14   16 o   48.330   0.6705   48.280   0.9634   48.390   0.9328 -0.1173000 1.341000 
1 1 1   39   14   17 o   92.350   0.5392   91.920   0.8061   92.780   0.7164 -0.8633000 1.078000 
1 1 1   39   14   18 o   59.250   0.5653   59.540   0.8322   58.970   0.7652 0.5752000 1.131000 
1 1 1   39   14   19 o   34.660   0.8727   35.470   1.1800   33.850   1.2860 1.618000 1.745000 
1 1 1   39   14   20 o   21.630   1.4010   21.640   1.8380   21.620   2.1150 0.1693000E-01 2.802000 
1 1 1   39   14   21 f   70.100   0.6303   70.730   0.9482   69.460   0.8306 1.267000 1.261000 
1 1 1   39   14   22 o   41.720   0.7577   41.850   0.9954   41.600   1.1430 0.2553000 1.515000 
1 1 1   39   14   23 o   23.260   1.2550   24.880   1.5850   21.640   1.9470 3.242000 2.511000 
1 1 1   39   14   24 f   33.900   0.9154   34.530   1.2460   33.270   1.3410 1.254000 1.831000 
1 1 1   39   14   25 o   31.850   0.9355   30.770   1.3430   32.920   1.3030 -2.154000 1.871000 
1 1 1   39   14   26 o   26.480   1.1090   25.770   1.5200   27.190   1.6160 -1.415000 2.219000 
1 1 1   39   14   27 o   28.540   1.0290   28.820   1.3630   28.270   1.5420 0.5494000 2.058000 
1 1 1   39   14   28 f   25.890   1.3360   23.790   2.1420   27.980   1.5960 -4.189000 2.672000 
1 1 1   39   14   29 f   7.7520   2.3270   7.7550   3.3630   7.7490   3.2160 0.5915000E-02 4.654000 
1 1 1   39   14   30 o   53.880   0.7028   53.260   1.0940   54.500   0.8822 -1.244000 1.406000 
1 1 1   39   14   31 o   14.840   2.1030   17.570   2.7940   12.110   3.1440 5.460000 4.206000 
1 1 1   39   14   32 o   10.670   2.3710   10.540   3.3770   10.800   3.3300 -0.2611000 4.742000 
1 1 1   39   14   33 o   43.640   0.7742   44.380   1.0300   42.910   1.1560 1.466000 1.548000 
1 1 1   39   14   34 o   7.0580   2.0700   5.4830   2.6290   8.6320   3.1980 -3.149000 4.140000 
1 1 1   39   14   35 o   9.6050   2.3180   11.030   3.3870   8.1790   3.1660 2.853000 4.636000 
1 1 1   39   14   36 o   9.1010   2.3420   9.6490   3.4200   8.5520   3.2020 1.097000 4.685000 
1 1 1   39   14   37 o   17.800   1.6050   19.350   2.1510   16.250   2.3830 3.096000 3.210000 
1 1 1   39   14   38 o   15.710   1.7830   15.190   2.6290   16.230   2.4080 -1.040000 3.565000 
1 1 1   39   14   39 o   9.6480   2.3080   9.8600   3.2420   9.4350   3.2850 0.4253000 4.615000 
1 1 1   39   14   40 o   6.7530   2.0830   8.9890   3.5220   4.5170   2.2230 4.472000 4.165000 
1 1 1   39   14   41 o   14.150   2.2490   10.090   3.6790   18.210   2.5890 -8.126000 4.499000 
1 1 1   39   14   42 o   4.8830   1.6900   4.9640   2.4340   4.8030   2.3460 0.1608000 3.381000 
1 1 1   39   14   43 o   11.790   2.2670   12.500   3.1870   11.080   3.2250 1.426000 4.534000 
1 1 1   39   14   44 o   12.840   2.2280   13.880   3.0600   11.800   3.2410 2.082000 4.457000 
1 1 1   39   14   45 o   11.280   2.1670   14.380   2.9300   8.1930   3.1940 6.183000 4.334000 
1 1 1   39   15    0 o   18.800   2.2060   18.800   2.2060   18.800   2.2060 0.000000 0.000000 
1 1 1   39   15    1 o   24.410   1.1800   23.410   1.7270   25.410   1.6090 -2.004000 2.360000 
1 1 1   39   15    2 o   35.190   0.8553   35.440   1.2220   34.950   1.1970 0.4923000 1.711000 
1 1 1   39   15    3 o   53.880   0.6174   53.330   0.8775   54.420   0.8687 -1.088000 1.235000 
1 1 1   39   15    4 o   56.330   0.5953   55.320   0.8251   57.350   0.8583 -2.037000 1.191000 
1 1 1   39   15    5 o   15.140   1.9330   14.700   2.7110   15.580   2.7570 -0.8856000 3.867000 
1 1 1   39   15    6 o   59.710   0.5813   59.560   0.8121   59.870   0.8320 -0.3119000 1.163000 
1 1 1   39   15    7 o   42.080   0.7340   42.890   1.0110   41.260   1.0640 1.628000 1.468000 
1 1 1   39   15    8 o   50.170   0.6512   49.800   0.9217   50.530   0.9201 -0.7307000 1.302000 
1 1 1   39   15    9 o   35.670   0.8104   35.090   1.1400   36.250   1.1520 -1.160000 1.621000 
1 1 1   39   15   10 o   51.350   0.6398   51.630   0.8893   51.060   0.9202 0.5713000 1.280000 
1 1 1   39   15   11 o   11.160   2.2130   13.280   3.0310   9.0410   3.2240 4.236000 4.425000 
1 1 1   39   15   12 o   44.790   0.6554   44.370   0.9842   45.210   0.8656 -0.8412000 1.311000 
1 1 1   39   15   13 o   65.010   0.5538   64.300   0.8089   65.730   0.7566 -1.424000 1.108000 
1 1 1   39   15   14 o   54.490   0.6657   55.360   0.8813   53.630   0.9980 1.724000 1.331000 
1 1 1   39   15   15 o   14.190   2.0890   13.780   2.9340   14.610   2.9750 -0.8347000 4.178000 
1 1 1   39   15   16 o   19.540   1.4990   19.390   2.1150   19.680   2.1260 -0.2948000 2.999000 
1 1 1   39   15   17 o   28.410   1.0180   28.510   1.4620   28.310   1.4180 0.2025000 2.037000 
1 1 1   39   15   18 o   67.400   0.5676   67.350   0.7953   67.450   0.8100 -0.9816000E-01 1.135000 
1 1 1   39   15   19 o   14.550   2.0120   12.050   3.1660   17.050   2.4840 -4.998000 4.024000 
1 1 1   39   15   20 o   29.350   1.0200   31.310   1.2420   27.380   1.6180 3.924000 2.040000 
1 1 1   39   15   21 o   19.340   1.5020   20.130   1.8330   18.550   2.3810 1.581000 3.004000 
1 1 1   39   15   22 o   39.270   0.8690   39.070   1.2820   39.470   1.1740 -0.4053000 1.738000 
1 1 1   39   15   23 o   26.650   1.2510   27.090   1.8820   26.200   1.6490 0.8913000 2.502000 
1 1 1   39   15   24 f   37.700   0.9444   38.510   1.4560   36.890   1.2040 1.615000 1.889000 
1 1 1   39   15   25 o   24.660   1.3250   23.540   2.0860   25.780   1.6340 -2.237000 2.650000 
1 1 1   39   15   26 o   62.720   0.6718   62.680   1.0240   62.770   0.8699 -0.9349000E-01 1.344000 
1 1 1   39   15   27 o   15.150   2.2010   11.290   3.7660   19.000   2.2780 -7.715000 4.401000 
1 1 1   39   15   28 o   11.000   2.1850   14.520   2.9910   7.4860   3.1860 7.032000 4.370000 
1 1 1   39   15   29 o   27.490   1.1050   26.600   1.6350   28.380   1.4860 -1.774000 2.210000 
1 1 1   39   15   30 o   59.380   0.6072   58.680   0.8829   60.070   0.8338 -1.393000 1.214000 
1 1 1   39   15   31 o   9.1120   2.2730   7.2140   3.1070   11.010   3.3190 -3.795000 4.546000 
1 1 1   39   15   32 o   12.360   2.2660   12.860   3.1540   11.850   3.2560 1.007000 4.533000 
1 1 1   39   15   33 o   41.020   0.8730   40.790   1.2770   41.250   1.1910 -0.4545000 1.746000 
1 1 1   39   15   34 o   12.120   2.2400   13.440   3.0880   10.800   3.2470 2.639000 4.481000 
1 1 1   39   15   35 o   22.980   1.3160   19.270   2.1570   26.690   1.5080 -7.419000 2.632000 
1 1 1   39   15   36 o   27.650   1.1900   26.630   1.9440   28.680   1.3740 -2.050000 2.380000 
1 1 1   39   15   37 o   16.930   1.6460   17.850   2.2330   16.010   2.4190 1.840000 3.292000 
1 1 1   39   15   38 o   18.210   1.5240   16.910   2.4160   19.510   1.8570 -2.599000 3.047000 
1 1 1   39   15   39 o   22.980   1.1740   21.450   1.8170   24.520   1.4880 -3.071000 2.349000 
1 1 1   39   15   40 o   16.390   1.9570   16.240   2.8800   16.540   2.6510 -0.3054000 3.915000 
1 1 1   39   15   41 o   26.200   1.8250   33.860   1.6880   18.540   3.2370 15.32000 3.650000 
1 1 1   39   15   42 f   6.4700   2.0500   6.0570   2.8170   6.8840   2.9780 -0.8274000 4.099000 
1 1 1   39   15   43 o   25.170   1.1480   26.420   1.5590   23.910   1.6860 2.507000 2.296000 
1 1 1   39   15   44 o   8.2720   2.2870   8.3100   3.3140   8.2340   3.1520 0.7531000E-01 4.574000 
1 1 1   39   15   45 o   6.2600   2.0180   5.9360   2.7690   6.5840   2.9370 -0.6488000 4.037000 
1 1 1   39   16    0 o   51.300   0.8789   51.300   0.8789   51.300   0.8789 0.000000 0.000000 
1 1 1   39   16    1 o   20.240   1.4910   16.320   2.4590   24.160   1.6860 -7.836000 2.982000 
1 1 1   39   16    2 o   23.080   1.2380   21.960   1.8980   24.200   1.5920 -2.248000 2.477000 
1 1 1   39   16    3 o   7.5240   2.1050   6.1440   2.8230   8.9050   3.1230 -2.760000 4.210000 
1 1 1   39   16    4 o   82.720   0.5619   81.920   0.7872   83.520   0.8020 -1.599000 1.124000 
1 1 1   39   16    5 o   21.630   1.3820   20.430   1.9800   22.830   1.9280 -2.399000 2.764000 
1 1 1   39   16    6 o   39.340   0.8036   39.260   1.0910   39.420   1.1810 -0.1646000 1.607000 
1 1 1   39   16    7 o   42.110   0.7582   42.080   1.0260   42.140   1.1170 -0.6002000E-01 1.516000 
1 1 1   39   16    8 o  106.300   0.6018  105.900   0.8368  106.700   0.8650 -0.7238000 1.204000 
1 1 1   39   16    9 o   12.760   2.1930   11.580   3.1310   13.950   3.0700 -2.370000 4.385000 
1 1 1   39   16   10 o   8.9690   2.3550   9.7500   3.3230   8.1880   3.3400 1.562000 4.711000 
1 1 1   39   16   11 o   29.120   1.0450   30.510   1.3190   27.720   1.6220 2.785000 2.091000 
1 1 1   39   16   12 o   37.320   0.8297   37.780   1.1540   36.870   1.1920 0.9045000 1.659000 
1 1 1   39   16   13 o   16.320   2.0270   16.300   3.0400   16.340   2.6810 -0.3907000E-01 4.053000 
1 1 1   39   16   14 o   49.820   0.7229   50.630   1.0710   49.010   0.9708 1.617000 1.446000 
1 1 1   39   16   15 o   20.370   1.6520   21.120   2.4540   19.610   2.2130 1.506000 3.304000 
1 1 1   39   16   16 o   37.510   0.9287   37.220   1.4270   37.790   1.1890 -0.5743000 1.857000 
1 1 1   39   16   17 o   11.810   2.4310   13.620   3.4840  10.0000   3.3910 3.623000 4.862000 
1 1 1   39   16   18 o   41.940   0.7670   40.870   1.1090   43.000   1.0600 -2.130000 1.534000 
1 1 1   39   16   19 o   20.090   1.8360   20.940   2.4930   19.250   2.6970 1.689000 3.673000 
1 1 1   39   16   20 f   47.570   0.7106   47.230   0.9917   47.910   1.0180 -0.6757000 1.421000 
1 1 1   39   16   21 o   14.060   2.2300   14.610   3.0950   13.510   3.2110 1.102000 4.459000 
1 1 1   39   16   22 o   62.090   0.6694   61.520   1.0210   62.650   0.8654 -1.132000 1.339000 
1 1 1   39   16   23 o   39.380   0.8275   39.730   1.1770   39.030   1.1630 0.6998000 1.655000 
1 1 1   39   16   24 o   14.480   2.1470   18.250   2.5120   10.710   3.4820 7.545000 4.294000 
1 1 1   39   16   25 o   14.580   2.2000   14.080   3.2360   15.090   2.9820 -1.001000 4.400000 
1 1 1   39   16   26 o   47.440   0.7739   46.910   1.0900   47.970   1.0990 -1.060000 1.548000 
1 1 1   39   16   27 o   31.180   1.1370   31.670   1.6240   30.700   1.5910 0.9772000 2.273000 
1 1 1   39   16   28 o   21.520   1.4080   22.220   1.9600   20.810   2.0210 1.411000 2.815000 
1 1 1   39   16   29 o   50.590   0.6863   50.640   0.9741   50.550   0.9671 0.9778000E-01 1.373000 
1 1 1   39   16   30 o   43.720   0.7194   43.900   1.0430   43.540   0.9909 0.3552000 1.439000 
1 1 1   39   16   31 o   25.530   1.1700   24.230   1.7730   26.830   1.5260 -2.597000 2.339000 
1 1 1   39   16   32 o   18.930   1.7930   16.240   3.0680   21.630   1.8560 -5.386000 3.586000 
1 1 1   39   16   33 o   26.120   1.2200   28.710   1.7650   23.530   1.6840 5.183000 2.439000 
1 1 1   39   16   34 o   15.810   1.8720   14.510   2.9260   17.110   2.3360 -2.597000 3.744000 
1 1 1   39   16   35 o   30.940   0.9316   31.710   1.3420   30.160   1.2920 1.551000 1.863000 
1 1 1   39   16   36 o   34.010   0.9481   32.860   1.5320   35.150   1.1170 -2.287000 1.896000 
1 1 1   39   16   37 o   16.280   1.7840   17.810   2.3740   14.760   2.6620 3.043000 3.567000 
1 1 1   39   16   38 o   18.990   1.4350   18.220   2.1070   19.750   1.9480 -1.533000 2.870000 
1 1 1   39   16   39 o   8.2320   2.2310   7.3250   3.0460   9.1400   3.2600 -1.816000 4.461000 
1 1 1   39   16   40 o   13.000   1.8980   5.5880   2.6930   20.410   2.6770 -14.82000 3.797000 
1 1 1   39   16   41 o   7.5310   3.2980   7.5310   3.2980  ?   ?       ?      ? 
1 1 1   39   16   42 o   9.1540   2.1960   6.8500   2.9890   11.460   3.2180 -4.608000 4.392000 
1 1 1   39   16   43 o   11.900   2.1760   14.330   2.8470   9.4630   3.2910 4.867000 4.351000 
1 1 1   39   16   44 o   12.560   2.2120   14.590   3.0030   10.540   3.2500 4.056000 4.425000 
1 1 1   39   16   45 o   10.240   2.3830   7.7030   3.1970   12.790   3.5360 -5.083000 4.767000 
1 1 1   39   17    0 o   11.800   3.3670   11.800   3.3670   11.800   3.3670 0.000000 0.000000 
1 1 1   39   17    1 o   15.040   2.0900   16.500   2.5860   13.590   3.2840 2.906000 4.180000 
1 1 1   39   17    2 o   30.180   1.0660   30.220   1.5260   30.150   1.4890 0.6594000E-01 2.132000 
1 1 1   39   17    3 o   26.490   1.1750   26.810   1.6310   26.170   1.6910 0.6384000 2.350000 
1 1 1   39   17    4 o   57.810   0.6474   58.330   0.9276   57.280   0.9033 1.053000 1.295000 
1 1 1   39   17    5 o   35.400   0.8944   35.140   1.2950   35.660   1.2340 -0.5236000 1.789000 
1 1 1   39   17    6 o   34.140   0.9498   33.540   1.4080   34.740   1.2760 -1.203000 1.900000 
1 1 1   39   17    7 o   41.770   0.7963   42.610   1.1170   40.930   1.1350 1.684000 1.593000 
1 1 1   39   17    8 o   66.070   0.6207   65.960   0.8878   66.180   0.8677 -0.2189000 1.241000 
1 1 1   39   17    9 o   52.680   0.6858   52.050   0.9895   53.310   0.9499 -1.258000 1.372000 
1 1 1   39   17   10 o   41.650   0.8068   40.500   1.1690   42.790   1.1130 -2.288000 1.614000 
1 1 1   39   17   11 o   55.430   0.6596   55.420   0.9533   55.450   0.9120 -0.3386000E-01 1.319000 
1 1 1   39   17   12 o   28.740   1.0970   29.210   1.5810   28.280   1.5220 0.9279000 2.194000 
1 1 1   39   17   13 o   22.710   1.3470   22.000   1.9580   23.410   1.8510 -1.407000 2.695000 
1 1 1   39   17   14 f   50.670   0.6914   50.420   0.9644   50.910   0.9911 -0.4959000 1.383000 
1 1 1   39   17   15 o   26.170   1.2050   25.020   1.7530   27.330   1.6530 -2.311000 2.409000 
1 1 1   39   17   16 o   57.680   0.6278   57.370   0.9165   57.990   0.8581 -0.6252000 1.256000 
1 1 1   39   17   17 o   21.460   1.4230   23.400   1.8890   19.510   2.1290 3.892000 2.846000 
1 1 1   39   17   18 o   50.870   0.6765   49.320   1.0010   52.420   0.9099 -3.093000 1.353000 
1 1 1   39   17   19 o   5.9360   1.9240   4.6750   2.3210   7.1980   3.0700 -2.523000 3.849000 
1 1 1   39   17   20 f   38.190   0.8681   38.860   1.2220   37.510   1.2330 1.347000 1.736000 
1 1 1   39   17   21 f   20.420   1.6840   18.010   2.7820   22.820   1.8990 -4.809000 3.368000 
1 1 1   39   17   22 o   19.480   1.6070   18.460   2.3770   20.500   2.1640 -2.034000 3.214000 
1 1 1   39   17   23 o   41.180   0.7962   41.170   1.1520   41.190   1.1000 -0.1382000E-01 1.592000 
1 1 1   39   17   24 o   40.050   0.8299   40.990   1.2070   39.100   1.1390 1.891000 1.660000 
1 1 1   39   17   25 o   8.5040   2.4010   9.6720   3.5530   7.3360   3.2310 2.335000 4.803000 
1 1 1   39   17   26 o   45.670   0.8300   45.070   1.2270   46.280   1.1180 -1.205000 1.660000 
1 1 1   39   17   27 o   45.090   0.7555   44.940   1.0950   45.240   1.0410 -0.3002000 1.511000 
1 1 1   39   17   28 o   37.190   0.8621   37.630   1.2580   36.750   1.1800 0.8870000 1.724000 
1 1 1   39   17   29 o   39.640   0.8085   39.700   1.1880   39.580   1.0970 0.1232000 1.617000 
1 1 1   39   17   30 o   8.1490   2.2620   9.7440   3.4550   6.5540   2.9210 3.190000 4.524000 
1 1 1   39   17   31 o   11.760   2.1340   16.150   2.7850   7.3630   3.2350 8.787000 4.268000 
1 1 1   39   17   32 o   11.650   2.2880   10.110   3.4210   13.190   3.0390 -3.081000 4.576000 
1 1 1   39   17   33 o   9.2120   2.3470   8.6190   3.3240   9.8060   3.3150 -1.187000 4.695000 
1 1 1   39   17   34 o   19.160   1.6270   21.080   2.2740   17.240   2.3280 3.835000 3.254000 
1 1 1   39   17   35 o   23.370   1.3980   21.070   2.2190   25.660   1.7010 -4.589000 2.796000 
1 1 1   39   17   36 o   16.230   1.7200   15.430   2.6640   17.030   2.1780 -1.602000 3.441000 
1 1 1   39   17   37 o   8.9440   2.2240   7.7360   3.0870   10.150   3.2040 -2.416000 4.448000 
1 1 1   39   17   38 o   14.510   1.8560   14.210   2.6370   14.810   2.6130 -0.5964000 3.712000 
1 1 1   39   17   39 o   28.090   1.2630   28.900   1.5220   27.280   2.0160 1.619000 2.526000 
1 1 1   39   17   40 o   15.560   2.2230   19.060   2.8610   12.060   3.4020 6.996000 4.445000 
1 1 1   39   17   41 o   10.990   2.2170   8.5700   3.2600   13.420   3.0040 -4.848000 4.433000 
1 1 1   39   17   42 o   8.3430   2.2360   7.0580   3.0460   9.6280   3.2750 -2.571000 4.472000 
1 1 1   39   17   43 o   7.9370   2.2280   6.9890   3.0590   8.8860   3.2390 -1.897000 4.456000 
1 1 1   39   17   44 o   22.900   1.2750   22.560   1.9450   23.240   1.6490 -0.6791000 2.550000 
1 1 1   39   18    0 o   39.870   1.1920   39.870   1.1920   39.870   1.1920 0.000000 0.000000 
1 1 1   39   18    1 f   28.140   1.1400   29.080   1.5890   27.200   1.6360 1.882000 2.281000 
1 1 1   39   18    2 o   22.960   1.3310   22.970   1.8910   22.960   1.8740 0.9069000E-02 2.662000 
1 1 1   39   18    3 o   8.7790   2.4030   7.6260   3.2340   9.9320   3.5560 -2.306000 4.807000 
1 1 1   39   18    4 o   14.710   2.1800   15.000   3.0070   14.410   3.1570 0.5977000 4.360000 
1 1 1   39   18    5 o   52.660   0.6848   53.080   0.9682   52.230   0.9686 0.8469000 1.370000 
1 1 1   39   18    6 o   60.330   0.6315   60.310   0.8960   60.360   0.8902 -0.4219000E-01 1.263000 
1 1 1   39   18    7 o   51.650   0.6976   51.360   1.0170   51.940   0.9551 -0.5821000 1.395000 
1 1 1   39   18    8 f   57.220   0.6829   58.010   0.8998   56.440   1.0280 1.564000 1.366000 
1 1 1   39   18    9 o   41.580   0.8107   41.620   1.1700   41.550   1.1230 0.7286000E-01 1.621000 
1 1 1   39   18   10 o   13.550   2.2120   11.950   3.4010   15.160   2.8290 -3.212000 4.424000 
1 1 1   39   18   11 o   68.090   0.6029   68.980   0.8328   67.200   0.8720 1.784000 1.206000 
1 1 1   39   18   12 o   22.020   1.4470   21.870   2.0820   22.170   2.0110 -0.2937000 2.895000 
1 1 1   39   18   13 o   27.930   1.1740   27.590   1.7080   28.270   1.6110 -0.6760000 2.348000 
1 1 1   39   18   14 o   56.330   0.6555   57.990   0.9406   54.660   0.9132 3.327000 1.311000 
1 1 1   39   18   15 o   29.020   1.0670   29.820   1.4810   28.220   1.5380 1.595000 2.135000 
1 1 1   39   18   16 o   15.240   2.0430   12.910   3.2410   17.570   2.4880 -4.666000 4.086000 
1 1 1   39   18   17 o   29.500   1.0460   30.410   1.4430   28.590   1.5140 1.815000 2.091000 
1 1 1   39   18   18 o   17.080   1.7120   17.690   2.3420   16.470   2.4980 1.222000 3.424000 
1 1 1   39   18   19 o   5.1530   1.7770   4.9610   2.4400   5.3460   2.5830 -0.3848000 3.554000 
1 1 1   39   18   20 o   41.520   0.8349   39.860   1.2700   43.180   1.0850 -3.323000 1.670000 
1 1 1   39   18   21 o   25.540   1.2320   26.510   1.6630   24.560   1.8190 1.951000 2.465000 
1 1 1   39   18   22 f   42.260   0.7682   42.090   1.1010   42.440   1.0720 -0.3520000 1.536000 
1 1 1   39   18   23 o   36.790   0.8955   36.250   1.3280   37.320   1.2010 -1.071000 1.791000 
1 1 1   39   18   24 o   33.080   0.9702   34.160   1.3950   31.990   1.3490 2.163000 1.940000 
1 1 1   39   18   25 o   33.750   1.1460   34.980   1.3270   32.510   1.8670 2.474000 2.291000 
1 1 1   39   18   26 o   83.510   0.5871   83.790   0.8447   83.240   0.8156 0.5412000 1.174000 
1 1 1   39   18   27 o   36.930   0.8607   37.050   1.2500   36.800   1.1830 0.2563000 1.721000 
1 1 1   39   18   28 o   49.500   0.6666   49.770   0.9381   49.230   0.9473 0.5339000 1.333000 
1 1 1   39   18   29 o   11.980   2.3870   10.990   3.5580   12.970   3.1840 -1.980000 4.775000 
1 1 1   39   18   30 o   16.260   2.1840   15.800   3.3450   16.730   2.8080 -0.9281000 4.367000 
1 1 1   39   18   31 o   27.870   1.4310   28.920   2.1620   26.820   1.8760 2.107000 2.862000 
1 1 1   39   18   32 o   39.780   0.7770   40.270   1.1150   39.300   1.0830 0.9682000 1.554000 
1 1 1   39   18   33 o   11.680   2.1250   8.5100   3.2880   14.860   2.6920 -6.346000 4.249000 
1 1 1   39   18   34 o   12.850   2.2710   15.310   3.0900   10.400   3.3290 4.907000 4.542000 
1 1 1   39   18   35 o   22.070   1.3560   22.070   2.0970   22.080   1.7200 -0.1745000E-01 2.712000 
1 1 1   39   18   36 o   27.880   0.9584   28.180   1.3790   27.580   1.3320 0.5986000 1.917000 
1 1 1   39   18   37 o   15.450   1.7500   14.100   2.6760   16.800   2.2560 -2.696000 3.500000 
1 1 1   39   18   38 o   11.600   2.0010   7.3150   3.0950   15.880   2.5360 -8.567000 4.002000 
1 1 1   39   18   39 o   15.840   2.0250   11.900   3.3020   19.780   2.3460 -7.880000 4.050000 
1 1 1   39   18   40 f   15.700   1.8330   15.360   2.6660   16.050   2.5170 -0.6904000 3.666000 
1 1 1   39   18   41 o   8.2000   2.2600   7.8050   3.1520   8.5950   3.2400 -0.7905000 4.521000 
1 1 1   39   18   42 o   8.9420   2.2370   10.930   3.3160   6.9510   3.0050 3.982000 4.475000 
1 1 1   39   18   43 o   7.7810   2.2460   7.4540   3.1750   8.1070   3.1770 -0.6526000 4.492000 
1 1 1   39   18   44 o   22.650   1.2690   21.630   1.9730   23.670   1.5970 -2.045000 2.539000 
1 1 1   39   19    0 o   10.530   3.4590   10.530   3.4590   10.530   3.4590 0.000000 0.000000 
1 1 1   39   19    1 o   24.170   1.3340   22.480   1.9580   25.860   1.8110 -3.372000 2.668000 
1 1 1   39   19    2 o   20.420   1.6270   22.080   2.1280   18.760   2.4600 3.318000 3.253000 
1 1 1   39   19    3 o   12.190   2.3920   11.700   3.4710   12.680   3.2920 -0.9754000 4.783000 
1 1 1   39   19    4 o   41.040   0.8255   40.140   1.2080   41.940   1.1250 -1.801000 1.651000 
1 1 1   39   19    5 o   35.490   0.9691   35.150   1.4080   35.830   1.3310 -0.6769000 1.938000 
1 1 1   39   19    6 o   30.080   1.0670   31.400   1.4580   28.760   1.5590 2.644000 2.135000 
1 1 1   39   19    7 o   15.680   2.0880   17.710   2.4620   13.650   3.3730 4.058000 4.176000 
1 1 1   39   19    8 o   44.530   0.7795   43.750   1.1040   45.320   1.1010 -1.571000 1.559000 
1 1 1   39   19    9 o   53.310   0.6939   54.020   0.9518   52.610   1.0100 1.407000 1.388000 
1 1 1   39   19   10 f   53.960   0.6982   52.970   1.0070   54.940   0.9678 -1.965000 1.396000 
1 1 1   39   19   11 o   57.280   0.6662   56.960   0.9783   57.590   0.9045 -0.6300000 1.332000 
1 1 1   39   19   12 o   15.320   2.0800   11.500   3.4820   19.150   2.2760 -7.648000 4.160000 
1 1 1   39   19   13 o   7.3480   2.1730   8.8680   3.3690   5.8270   2.7470 3.041000 4.347000 
1 1 1   39   19   14 o   28.790   1.0820   28.350   1.5630   29.220   1.4950 -0.8649000 2.163000 
1 1 1   39   19   15 o   38.130   1.0220   39.270   1.4550   36.980   1.4360 2.298000 2.045000 
1 1 1   39   19   16 o   8.7430   2.4010   9.3960   3.5420   8.0900   3.2420 1.306000 4.802000 
1 1 1   39   19   17 o   7.4640   2.2130   6.7200   3.0310   8.2070   3.2270 -1.487000 4.427000 
1 1 1   39   19   18 o   24.930   1.2390   25.330   1.7940   24.530   1.7110 0.8016000 2.479000 
1 1 1   39   19   19 o   32.280   0.9633   31.900   1.3770   32.650   1.3470 -0.7563000 1.927000 
1 1 1   39   19   20 o   30.930   1.0110   31.450   1.4370   30.400   1.4220 1.048000 2.022000 
1 1 1   39   19   21 o   40.960   0.7966   40.770   1.1450   41.160   1.1070 -0.3846000 1.593000 
1 1 1   39   19   22 o   23.910   1.3520   21.830   2.0790   25.980   1.7290 -4.153000 2.704000 
1 1 1   39   19   23 o   10.260   2.3800   12.350   3.4250   8.1590   3.3060 4.192000 4.761000 
1 1 1   39   19   24 o   22.330   1.8190   16.380   3.1680   28.290   1.7890 -11.90000 3.638000 
1 1 1   39   19   25 o   18.240   1.6940   17.280   2.6320   19.200   2.1340 -1.912000 3.389000 
1 1 1   39   19   26 o   32.910   0.9418   34.110   1.3180   31.710   1.3450 2.402000 1.884000 
1 1 1   39   19   27 o   21.430   1.4260   20.500   2.1590   22.360   1.8630 -1.866000 2.852000 
1 1 1   39   19   28 o   30.240   0.9755   30.210   1.4460   30.270   1.3100 -0.6322000E-01 1.951000 
1 1 1   39   19   29 o   15.620   1.9190   15.590   2.8320   15.660   2.5910 -0.6985000E-01 3.839000 
1 1 1   39   19   30 o   33.720   1.0330   33.670   1.4950   33.760   1.4250 -0.9161000E-01 2.065000 
1 1 1   39   19   31 o   8.5350   2.3690   9.4130   3.4790   7.6580   3.2160 1.754000 4.737000 
1 1 1   39   19   32 o   11.290   2.3400   9.9050   3.4790   12.670   3.1300 -2.762000 4.679000 
1 1 1   39   19   33 o   18.000   1.7460   18.590   2.5950   17.400   2.3370 1.188000 3.492000 
1 1 1   39   19   34 o   10.680   2.1230   7.3380   3.0740   14.020   2.9270 -6.680000 4.245000 
1 1 1   39   19   35 o   16.310   1.7230   17.050   2.2890   15.570   2.5740 1.483000 3.445000 
1 1 1   39   19   36 o   15.210   1.8230   17.500   2.2500   12.930   2.8700 4.574000 3.647000 
1 1 1   39   19   37 o   32.180   0.9099   31.870   1.3200   32.480   1.2520 -0.6091000 1.820000 
1 1 1   39   19   38 o   33.900   1.2240   23.900   2.0940   43.890   1.2660 -19.99000 2.447000 
1 1 1   39   19   39 o   22.750   1.3270   22.710   1.8490   22.790   1.9040 -0.7447000E-01 2.653000 
1 1 1   39   19   40 f   29.070   0.9769   28.620   1.4200   29.520   1.3420 -0.9029000 1.954000 
1 1 1   39   19   41 o   13.110   2.0740   10.140   3.3190   16.070   2.4890 -5.933000 4.148000 
1 1 1   39   19   42 o   10.510   2.3320   12.340   3.3280   8.6890   3.2670 3.647000 4.664000 
1 1 1   39   19   43 o   5.4410   1.8320   5.3670   2.5810   5.5150   2.6010 -0.1484000 3.664000 
1 1 1   39   20    0 o   10.940   3.5850   10.940   3.5850   10.940   3.5850 0.000000 0.000000 
1 1 1   39   20    1 o   33.550   1.0050   33.410   1.4650   33.690   1.3760 -0.2824000 2.009000 
1 1 1   39   20    2 o   20.950   1.4850   19.950   2.1610   21.950   2.0360 -1.997000 2.969000 
1 1 1   39   20    3 o   33.980   0.9735   32.990   1.3990   34.980   1.3540 -1.987000 1.947000 
1 1 1   39   20    4 o   11.350   2.3150   8.2590   3.3510   14.440   3.1940 -6.182000 4.629000 
1 1 1   39   20    5 o   30.350   1.0940   31.990   1.4900   28.700   1.6020 3.295000 2.188000 
1 1 1   39   20    6 o   18.840   1.7980   23.020   2.0000   14.660   2.9900 8.358000 3.597000 
1 1 1   39   20    7 o   68.660   0.6091   68.630   0.8845   68.690   0.8378 -0.5970000E-01 1.218000 
1 1 1   39   20    8 o   31.440   1.0370   30.770   1.5130   32.110   1.4190 -1.340000 2.075000 
1 1 1   39   20    9 o   69.680   0.5927   70.400   0.8416   68.960   0.8349 1.441000 1.185000 
1 1 1   39   20   10 o   18.090   1.7290   17.850   2.5660   18.330   2.3170 -0.4787000 3.458000 
1 1 1   39   20   11 o   23.940   1.3120   25.130   1.7740   22.750   1.9350 2.379000 2.625000 
1 1 1   39   20   12 o   21.620   1.4890   22.320   2.1220   20.920   2.0890 1.395000 2.977000 
1 1 1   39   20   13 o   34.430   0.9314   34.710   1.3490   34.150   1.2850 0.5620000 1.863000 
1 1 1   39   20   14 o   7.2640   2.2380   8.1370   3.3650   6.3910   2.9510 1.746000 4.476000 
1 1 1   39   20   15 o   34.970   0.8966   35.660   1.2440   34.280   1.2920 1.383000 1.793000 
1 1 1   39   20   16 o   28.940   1.1190   32.900   1.3730   24.990   1.7670 7.902000 2.238000 
1 1 1   39   20   17 o   22.870   1.5480   16.800   2.6880   28.940   1.5340 -12.14000 3.095000 
1 1 1   39   20   18 o   12.760   2.2220   15.040   2.9020   10.470   3.3640 4.573000 4.443000 
1 1 1   39   20   19 o   18.630   1.7380   21.090   2.1160   16.160   2.7570 4.931000 3.476000 
1 1 1   39   20   20 o   38.860   0.8292   39.830   1.1210   37.890   1.2220 1.948000 1.658000 
1 1 1   39   20   21 o   39.210   0.8481   39.730   1.1670   38.690   1.2310 1.043000 1.696000 
1 1 1   39   20   22 o   36.670   0.8918   34.910   1.3090   38.420   1.2120 -3.514000 1.784000 
1 1 1   39   20   23 o   41.750   0.9357   35.590   1.4390   47.910   1.1960 -12.32000 1.871000 
1 1 1   39   20   24 o   20.520   1.7890   23.500   2.2420   17.540   2.7890 5.961000 3.578000 
1 1 1   39   20   25 o   19.610   1.5680   19.380   2.3340   19.830   2.0940 -0.4510000 3.136000 
1 1 1   39   20   26 o   26.170   1.1430   26.660   1.6610   25.680   1.5720 0.9819000 2.287000 
1 1 1   39   20   27 o   10.060   2.3950   11.790   3.5200   8.3180   3.2490 3.475000 4.790000 
1 1 1   39   20   28 o   27.150   1.1320   26.150   1.6690   28.140   1.5290 -1.990000 2.263000 
1 1 1   39   20   29 f   16.770   1.8110   16.460   2.6680   17.080   2.4500 -0.6262000 3.622000 
1 1 1   39   20   30 o   36.550   0.8190   36.090   1.1940   37.010   1.1220 -0.9122000 1.638000 
1 1 1   39   20   31 o   8.3210   2.0890   11.400   3.3420   5.2430   2.5090 6.154000 4.179000 
1 1 1   39   20   32 o   21.410   1.4500   21.910   2.2360   20.920   1.8460 0.9917000 2.900000 
1 1 1   39   20   33 o   21.590   1.3080   21.930   1.8530   21.260   1.8470 0.6720000 2.616000 
1 1 1   39   20   34 o   24.360   1.1560   23.290   1.6790   25.420   1.5880 -2.130000 2.311000 
1 1 1   39   20   35 o   16.460   1.7600   15.200   2.7710   17.720   2.1710 -2.517000 3.520000 
1 1 1   39   20   36 o   9.8250   2.2610   8.8450   3.2850   10.800   3.1090 -1.959000 4.522000 
1 1 1   39   20   37 o   28.660   1.0900   28.410   1.7490   28.910   1.2990 -0.4943000 2.179000 
1 1 1   39   20   38 o   13.280   2.2250   11.000   3.4540   15.570   2.8060 -4.567000 4.450000 
1 1 1   39   20   39 o   14.400   2.0210   16.830   2.5920   11.970   3.1000 4.863000 4.041000 
1 1 1   39   20   40 o   30.540   0.9527   30.640   1.3570   30.430   1.3380 0.2130000 1.905000 
1 1 1   39   20   41 o   15.340   1.8980   17.030   2.3880   13.660   2.9520 3.367000 3.797000 
1 1 1   39   20   42 o   10.730   2.2690   12.730   3.1260   8.7390   3.2890 3.987000 4.538000 
1 1 1   39   20   43 o   12.540   4.8530   12.540   4.8530  ?   ?       ?      ? 
1 1 1   39   21    0 o   7.8360   3.2590   7.8360   3.2590   7.8360   3.2590 0.000000 0.000000 
1 1 1   39   21    1 o   11.760   2.4570   12.250   3.4030   11.270   3.5460 0.9814000 4.914000 
1 1 1   39   21    2 o   31.400   1.0670   32.280   1.4820   30.520   1.5360 1.758000 2.134000 
1 1 1   39   21    3 o   17.900   1.8390   18.330   2.5720   17.470   2.6300 0.8624000 3.678000 
1 1 1   39   21    4 o   39.480   0.8748   39.250   1.2390   39.720   1.2360 -0.4722000 1.750000 
1 1 1   39   21    5 o   64.690   0.6108   64.020   0.8718   65.360   0.8558 -1.346000 1.222000 
1 1 1   39   21    6 o   21.900   1.4860   22.960   2.0450   20.840   2.1560 2.125000 2.972000 
1 1 1   39   21    7 o   62.620   0.6298   62.090   0.9048   63.140   0.8764 -1.044000 1.260000 
1 1 1   39   21    8 o   37.340   0.9042   37.170   1.2880   37.510   1.2690 -0.3372000 1.808000 
1 1 1   39   21    9 o   75.290   0.6421   74.850   0.8508   75.720   0.9619 -0.8658000 1.284000 
1 1 1   39   21   10 f   24.760   1.3160   23.510   1.8770   26.020   1.8470 -2.505000 2.633000 
1 1 1   39   21   11 o   39.910   0.8340   38.510   1.2380   41.320   1.1180 -2.813000 1.668000 
1 1 1   39   21   12 o   6.7110   2.0680   8.7300   3.4180   4.6920   2.3300 4.038000 4.137000 
1 1 1   39   21   13 o   27.800   1.1200   29.720   1.5080   25.870   1.6570 3.844000 2.241000 
1 1 1   39   21   14 o   15.430   2.0430   15.460   2.9010   15.410   2.8780 0.4789000E-01 4.086000 
1 1 1   39   21   15 o   28.550   1.0970   28.910   1.5530   28.190   1.5490 0.7225000 2.194000 
1 1 1   39   21   16 o   35.290   0.8974   33.350   1.3170   37.240   1.2190 -3.894000 1.795000 
1 1 1   39   21   17 o   8.8710   2.3740   10.450   3.5430   7.2900   3.1620 3.162000 4.749000 
1 1 1   39   21   18 o   20.070   1.5750   23.070   1.8920   17.080   2.5190 5.994000 3.150000 
1 1 1   39   21   19 f   26.880   1.1420   25.180   1.7210   28.590   1.5010 -3.413000 2.283000 
1 1 1   39   21   20 o   8.4240   2.3510   9.7550   3.5310   7.0920   3.1060 2.663000 4.702000 
1 1 1   39   21   21 o   48.920   0.7723   50.490   1.1250   47.350   1.0580 3.136000 1.545000 
1 1 1   39   21   22 o   36.980   1.1470   37.810   1.4450   36.140   1.7810 1.675000 2.293000 
1 1 1   39   21   23 o   27.930   1.1030   29.020   1.4940   26.830   1.6240 2.190000 2.206000 
1 1 1   39   21   24 o   17.770   1.6670   17.480   2.4220   18.070   2.2910 -0.5920000 3.334000 
1 1 1   39   21   25 o   33.250   0.9488   34.120   1.3960   32.390   1.2860 1.731000 1.898000 
1 1 1   39   21   26 o   30.010   1.0060   29.960   1.4770   30.070   1.3650 -0.1062000 2.011000 
1 1 1   39   21   27 o   22.640   1.3100   21.870   1.9270   23.410   1.7750 -1.541000 2.620000 
1 1 1   39   21   28 o   22.610   1.4320   22.020   2.2580   23.200   1.7620 -1.179000 2.864000 
1 1 1   39   21   29 o   21.020   1.4640   19.140   2.2710   22.900   1.8470 -3.758000 2.927000 
1 1 1   39   21   30 o   34.870   0.8599   34.640   1.2030   35.100   1.2290 -0.4681000 1.720000 
1 1 1   39   21   31 o   15.470   1.8610   14.660   2.8340   16.270   2.4140 -1.609000 3.723000 
1 1 1   39   21   32 o   32.050   0.9949   31.650   1.5330   32.450   1.2680 -0.7994000 1.990000 
1 1 1   39   21   33 o   7.0560   2.1300   6.3170   2.8800   7.7940   3.1400 -1.477000 4.261000 
1 1 1   39   21   34 o   38.620   0.7700   39.290   1.1200   37.960   1.0570 1.329000 1.540000 
1 1 1   39   21   35 o   12.910   2.1680   13.800   3.0420   12.030   3.0910 1.764000 4.337000 
1 1 1   39   21   36 o   25.260   1.1970   21.750   1.9880   28.770   1.3340 -7.018000 2.394000 
1 1 1   39   21   37 o   21.950   1.3880   21.130   1.9550   22.770   1.9700 -1.641000 2.776000 
1 1 1   39   21   38 o   5.6770   1.8750   5.2050   2.5240   6.1500   2.7740 -0.9451000 3.750000 
1 1 1   39   21   39 f   11.960   2.2290   10.990   3.3690   12.940   2.9190 -1.945000 4.458000 
1 1 1   39   21   40 o   9.9270   2.3210   10.290   3.2410   9.5590   3.3220 0.7348000 4.641000 
1 1 1   39   21   41 o   12.840   2.3380   13.720   3.3710   11.970   3.2410 1.743000 4.676000 
1 1 1   39   21   42 o   7.3760   2.2360   9.3270   3.6450   5.4240   2.5910 3.903000 4.472000 
1 1 1   39   22    0 o   17.360   2.6030   17.360   2.6030   17.360   2.6030 0.000000 0.000000 
1 1 1   39   22    1 o   8.4980   2.4120   7.7570   3.2690   9.2390   3.5470 -1.482000 4.823000 
1 1 1   39   22    2 o   19.130   1.6840   19.190   2.3890   19.080   2.3750 0.1119000 3.368000 
1 1 1   39   22    3 o   42.950   0.8166   44.170   1.1260   41.730   1.1830 2.439000 1.633000 
1 1 1   39   22    4 o   20.960   1.6360   18.720   2.6630   23.190   1.9010 -4.472000 3.272000 
1 1 1   39   22    5 f   92.040   0.6048   92.020   0.8584   92.070   0.8521 -0.5072000E-01 1.210000 
1 1 1   39   22    6 o   31.130   1.0690   30.170   1.5390   32.090   1.4830 -1.918000 2.138000 
1 1 1   39   22    7 o   44.710   0.7805   44.560   1.0820   44.870   1.1250 -0.3099000 1.561000 
1 1 1   39   22    8 f   12.670   2.3180   15.260   2.9880   10.080   3.5460 5.179000 4.637000 
1 1 1   39   22    9 o   66.410   0.6241   66.770   0.8515   66.060   0.9127 0.7116000 1.248000 
1 1 1   39   22   10 o   24.650   1.3090   23.780   1.9490   25.530   1.7480 -1.755000 2.618000 
1 1 1   39   22   11 o   41.490   0.8388   41.080   1.2220   41.890   1.1490 -0.8101000 1.678000 
1 1 1   39   22   12 o   10.500   2.4720   11.630   3.5180   9.3720   3.4740 2.261000 4.945000 
1 1 1   39   22   13 o   43.080   0.7750   43.690   1.1280   42.470   1.0630 1.217000 1.550000 
1 1 1   39   22   14 o   23.820   1.3610   22.690   1.9160   24.960   1.9340 -2.269000 2.723000 
1 1 1   39   22   15 o   5.3550   1.8360   6.0920   2.8570   4.6180   2.3070 1.475000 3.672000 
1 1 1   39   22   16 o   67.440   0.6109   67.150   0.8804   67.730   0.8471 -0.5748000 1.222000 
1 1 1   39   22   17 o   14.140   2.1010   16.000   2.6960   12.290   3.2250 3.713000 4.203000 
1 1 1   39   22   18 o   20.570   1.4630   20.840   2.0110   20.300   2.1260 0.5379000 2.926000 
1 1 1   39   22   19 o   22.840   1.3280   21.990   1.8960   23.690   1.8590 -1.693000 2.655000 
1 1 1   39   22   20 o   24.280   1.2630   22.500   1.9310   26.070   1.6290 -3.575000 2.526000 
1 1 1   39   22   21 o   62.880   0.7250   64.940   1.0340   60.820   1.0160 4.121000 1.450000 
1 1 1   39   22   22 o   20.520   1.5380   19.090   2.3930   21.950   1.9340 -2.860000 3.076000 
1 1 1   39   22   23 o   7.9680   2.2910   8.0280   3.2740   7.9070   3.2070 0.1207000 4.583000 
1 1 1   39   22   24 o   29.900   0.9940   29.060   1.4910   30.740   1.3140 -1.687000 1.988000 
1 1 1   39   22   25 o   26.550   1.1360   25.610   1.7080   27.490   1.5000 -1.886000 2.273000 
1 1 1   39   22   26 o   23.310   1.2640   23.780   1.6780   22.840   1.8900 0.9472000 2.527000 
1 1 1   39   22   27 o   15.510   2.1970   12.440   3.6570   18.590   2.4340 -6.157000 4.393000 
1 1 1   39   22   28 o   5.4670   1.8480   5.5680   2.6560   5.3660   2.5700 0.2011000 3.695000 
1 1 1   39   22   29 o   30.720   1.0030   30.120   1.4590   31.310   1.3790 -1.188000 2.007000 
1 1 1   39   22   30 o   31.570   0.9381   30.270   1.3720   32.870   1.2800 -2.596000 1.876000 
1 1 1   39   22   31 o   23.730   1.2610   27.790   1.4570   19.670   2.0590 8.120000 2.522000 
1 1 1   39   22   32 o   15.320   1.8780   13.380   3.0540   17.260   2.1880 -3.889000 3.757000 
1 1 1   39   22   33 o   9.9700   2.2910   10.970   3.2500   8.9730   3.2290 1.994000 4.581000 
1 1 1   39   22   34 o   16.190   1.7470   15.620   2.7610   16.750   2.1420 -1.130000 3.494000 
1 1 1   39   22   35 o   19.750   1.4240   20.530   2.0670   18.970   1.9590 1.560000 2.848000 
1 1 1   39   22   36 o   24.000   1.1800   24.700   1.6980   23.290   1.6380 1.408000 2.359000 
1 1 1   39   22   37 o   14.590   1.9610   18.260   2.2220   10.920   3.2310 7.343000 3.922000 
1 1 1   39   22   38 o   6.1610   1.9740   7.1070   3.0610   5.2150   2.4950 1.892000 3.949000 
1 1 1   39   22   39 o   10.970   2.4010   10.510   3.6280   11.440   3.1460 -0.9296000 4.802000 
1 1 1   39   22   40 o   26.520   1.1680   26.370   1.7340   26.660   1.5650 -0.2905000 2.336000 
1 1 1   39   22   41 o   6.8020   2.1530   7.1780   3.1730   6.4260   2.9100 0.7512000 4.305000 
1 1 1   39   23    0 o   13.670   3.4050   13.670   3.4050   13.670   3.4050 0.000000 0.000000 
1 1 1   39   23    1 o   23.940   1.3380   23.290   1.9290   24.590   1.8550 -1.300000 2.676000 
1 1 1   39   23    2 o   15.380   2.1600   14.280   3.3290   16.470   2.7550 -2.186000 4.321000 
1 1 1   39   23    3 o   30.780   1.0760   29.470   1.5530   32.080   1.4890 -2.612000 2.151000 
1 1 1   39   23    4 o   41.220   0.8284   41.250   1.1800   41.180   1.1630 0.6872000E-01 1.657000 
1 1 1   39   23    5 o   16.710   2.1060   13.500   3.4460   19.910   2.4230 -6.405000 4.212000 
1 1 1   39   23    6 o   43.220   0.8078   42.820   1.1380   43.630   1.1470 -0.8085000 1.616000 
1 1 1   39   23    7 o   87.390   0.6027   87.960   0.8521   86.820   0.8526 1.138000 1.205000 
1 1 1   39   23    8 o   20.430   1.5950   18.150   2.4610   22.700   2.0280 -4.553000 3.189000 
1 1 1   39   23    9 o   29.590   1.1070   29.640   1.5190   29.530   1.6110 0.1066000 2.214000 
1 1 1   39   23   10 o   21.080   1.6630   22.100   2.5140   20.070   2.1770 2.039000 3.326000 
1 1 1   39   23   11 o   42.590   0.8084   43.190   1.1460   41.980   1.1400 1.210000 1.617000 
1 1 1   39   23   12 o   22.940   1.4650   23.320   1.9580   22.560   2.1790 0.7650000 2.929000 
1 1 1   39   23   13 o   46.570   0.8062   46.140   1.0850   47.000   1.1930 -0.8608000 1.612000 
1 1 1   39   23   14 o   9.7070   2.3890   11.600   3.4880   7.8100   3.2660 3.795000 4.778000 
1 1 1   39   23   15 o   31.390   0.9871   31.270   1.4120   31.510   1.3790 -0.2477000 1.974000 
1 1 1   39   23   16 o   43.910   0.7574   44.760   1.0830   43.060   1.0590 1.700000 1.515000 
1 1 1   39   23   17 f   14.540   2.0410   11.360   3.3220   17.720   2.3730 -6.358000 4.083000 
1 1 1   39   23   18 o   22.580   1.3430   21.170   2.0500   24.000   1.7340 -2.834000 2.686000 
1 1 1   39   23   19 o   24.870   1.8010   21.540   2.8430   28.200   2.2120 -6.660000 3.602000 
1 1 1   39   23   20 o   21.880   1.4950   21.070   2.1020   22.700   2.1270 -1.624000 2.990000 
1 1 1   39   23   21 o   57.120   0.6511   57.040   0.9256   57.210   0.9158 -0.1723000 1.302000 
1 1 1   39   23   22 o   32.580   0.9373   31.990   1.3290   33.180   1.3220 -1.195000 1.875000 
1 1 1   39   23   23 f   12.480   2.1800   9.6500   3.3700   15.310   2.7650 -5.665000 4.359000 
1 1 1   39   23   24 o   11.710   2.2180   8.9730   3.4100   14.450   2.8360 -5.477000 4.435000 
1 1 1   39   23   25 o   26.680   1.1290   27.110   1.5810   26.250   1.6110 0.8532000 2.257000 
1 1 1   39   23   26 o   23.540   1.3350   24.880   1.7070   22.200   2.0540 2.679000 2.671000 
1 1 1   39   23   27 o   4.8090   2.3720   4.8090   2.3720  ?   ?       ?      ? 
1 1 1   39   23   28 o   25.440   1.1470   25.120   1.6780   25.760   1.5650 -0.6401000 2.295000 
1 1 1   39   23   29 o   41.380   0.7521   40.400   1.1140   42.350   1.0110 -1.956000 1.504000 
1 1 1   39   23   30 o   11.070   2.3710   13.780   3.4960   8.3570   3.2060 5.421000 4.743000 
1 1 1   39   23   31 f   10.870   2.2740   11.140   3.2050   10.590   3.2280 0.5494000 4.549000 
1 1 1   39   23   32 o   26.620   1.0610   27.370   1.4590   25.860   1.5410 1.511000 2.122000 
1 1 1   39   23   33 o   7.3250   2.1660   7.4260   3.1130   7.2230   3.0120 0.2038000 4.331000 
1 1 1   39   23   34 o   33.450   0.8730   35.280   1.2600   31.610   1.2090 3.670000 1.746000 
1 1 1   39   23   35 o   37.810   0.8422   40.550   1.0800   35.080   1.2920 5.470000 1.684000 
1 1 1   39   23   36 o   11.840   2.2700   11.870   3.2680   11.820   3.1510 0.5185000E-01 4.540000 
1 1 1   39   23   37 o   17.490   1.7760   17.350   2.6890   17.630   2.3210 -0.2870000 3.552000 
1 1 1   39   23   38 o   17.100   1.8150   19.790   2.3590   14.410   2.7590 5.374000 3.630000 
1 1 1   39   23   39 o   14.420   2.1320   17.010   2.8410   11.820   3.1800 5.192000 4.264000 
1 1 1   39   23   40 o   22.860   1.2450   23.490   1.6990   22.220   1.8190 1.266000 2.489000 
1 1 1   39   23   41 o   9.4720   2.4650   8.2310   3.3870   10.710   3.5840 -2.481000 4.931000 
1 1 1   39   24    0 o   43.110   1.2010   43.110   1.2010   43.110   1.2010 0.000000 0.000000 
1 1 1   39   24    1 o   27.730   1.1950   26.510   1.7710   28.960   1.6050 -2.448000 2.390000 
1 1 1   39   24    2 o   22.860   1.4110   23.600   1.9590   22.120   2.0320 1.480000 2.822000 
1 1 1   39   24    3 o   12.710   2.3740   14.900   3.1090   10.530   3.5890 4.366000 4.748000 
1 1 1   39   24    4 o   23.410   1.3720   24.010   1.8940   22.810   1.9850 1.194000 2.744000 
1 1 1   39   24    5 o   10.280   2.5510   9.4730   3.5690   11.090   3.6460 -1.621000 5.102000 
1 1 1   39   24    6 o   7.7660   2.2900   6.2750   2.9130   9.2560   3.5340 -2.981000 4.580000 
1 1 1   39   24    7 o   56.040   0.6799   56.970   0.9621   55.110   0.9609 1.865000 1.360000 
1 1 1   39   24    8 o   19.790   1.6410   20.170   2.2620   19.410   2.3770 0.7653000 3.282000 
1 1 1   39   24    9 o   35.040   1.0200   33.140   1.5940   36.950   1.2740 -3.805000 2.040000 
1 1 1   39   24   10 o   39.410   0.8897   38.770   1.3080   40.050   1.2060 -1.273000 1.779000 
1 1 1   39   24   11 o   53.920   0.6896   53.850   0.9875   53.980   0.9629 -0.1266000 1.379000 
1 1 1   39   24   12 o   31.460   1.0320   31.620   1.4790   31.300   1.4390 0.3165000 2.063000 
1 1 1   39   24   13 f   23.310   1.4070   22.960   2.0370   23.660   1.9410 -0.7029000 2.814000 
1 1 1   39   24   14 o   12.230   2.3590   14.040   3.2030   10.420   3.4630 3.625000 4.717000 
1 1 1   39   24   15 o   51.400   0.6829   51.440   0.9839   51.370   0.9472 0.6738000E-01 1.366000 
1 1 1   39   24   16 o   33.150   0.9488   32.610   1.4060   33.700   1.2740 -1.090000 1.898000 
1 1 1   39   24   17 o   35.810   0.9618   35.660   1.4550   35.960   1.2590 -0.3053000 1.924000 
1 1 1   39   24   18 o   27.580   1.1800   27.430   1.5940   27.740   1.7400 -0.3072000 2.359000 
1 1 1   39   24   19 o   32.350   1.0490   31.220   1.4580   33.470   1.5080 -2.251000 2.097000 
1 1 1   39   24   20 o   10.140   2.3460   7.9860   3.2810   12.290   3.3550 -4.303000 4.693000 
1 1 1   39   24   21 o   41.250   0.7985   41.480   1.1350   41.030   1.1230 0.4479000 1.597000 
1 1 1   39   24   22 o   12.110   2.3550   12.510   3.2790   11.710   3.3810 0.8041000 4.710000 
1 1 1   39   24   23 o   11.530   2.3770   12.250   3.3530   10.820   3.3700 1.427000 4.754000 
1 1 1   39   24   24 o   13.430   2.1580   13.700   3.0900   13.160   3.0120 0.5456000 4.315000 
1 1 1   39   24   25 o   32.260   1.1060   36.900   1.3570   27.610   1.7480 9.296000 2.212000 
1 1 1   39   24   26 o   36.200   0.8345   36.190   1.2070   36.210   1.1530 -0.1598000E-01 1.669000 
1 1 1   39   24   27 o   13.470   2.0710   10.440   3.3730   16.500   2.4040 -6.057000 4.142000 
1 1 1   39   24   28 o   29.930   0.9593   29.130   1.4030   30.730   1.3090 -1.599000 1.919000 
1 1 1   39   24   29 o   22.140   1.2330   22.560   1.7510   21.730   1.7370 0.8262000 2.466000 
1 1 1   39   24   30 o   13.340   2.0230   10.580   3.3190   16.100   2.3150 -5.526000 4.046000 
1 1 1   39   24   31 o   15.130   1.8930   16.900   2.4200   13.360   2.9130 3.536000 3.786000 
1 1 1   39   24   32 o   13.310   2.0630   11.490   3.2570   15.140   2.5330 -3.655000 4.126000 
1 1 1   39   24   33 o   18.780   1.5650   20.640   2.1000   16.910   2.3210 3.727000 3.130000 
1 1 1   39   24   34 o   55.830   1.0340   38.760   1.7920   72.890   1.0340 -34.13000 2.069000 
1 1 1   39   24   35 o   11.560   3.7500   11.560   3.7500  ?   ?       ?      ? 
1 1 1   39   24   36 o   5.3680   1.8360   5.9460   2.8210   4.7900   2.3500 1.156000 3.672000 
1 1 1   39   24   37 o   14.970   1.9020   14.360   2.7660   15.590   2.6100 -1.223000 3.803000 
1 1 1   39   24   38 o   32.320   0.9172   33.300   1.2630   31.330   1.3310 1.977000 1.834000 
1 1 1   39   24   39 o   7.9120   2.2320   8.8760   3.2820   6.9470   3.0260 1.929000 4.464000 
1 1 1   39   24   40 o   9.5390   2.2110   6.9990   3.0030   12.080   3.2470 -5.080000 4.423000 
1 1 1   39   25    0 o   11.660   3.5720   11.660   3.5720   11.660   3.5720 0.000000 0.000000 
1 1 1   39   25    1 f   48.430   0.7444   48.340   1.0650   48.510   1.0410 -0.1692000 1.489000 
1 1 1   39   25    2 o   15.110   2.3300   14.460   3.3090   15.760   3.2800 -1.295000 4.659000 
1 1 1   39   25    3 o   20.740   1.6900   21.600   2.1240   19.870   2.6280 1.729000 3.379000 
1 1 1   39   25    4 o   47.390   0.8008   47.300   1.0540   47.470   1.2060 -0.1668000 1.602000 
1 1 1   39   25    5 o   25.320   1.3340   25.310   1.8580   25.330   1.9140 -0.2131000E-01 2.668000 
1 1 1   39   25    6 o   15.860   2.0830   15.670   2.9470   16.060   2.9460 -0.3904000 4.167000 
1 1 1   39   25    7 o   28.350   1.1590   29.030   1.6160   27.670   1.6620 1.368000 2.318000 
1 1 1   39   25    8 o   8.4450   2.3770   7.4020   3.1870   9.4880   3.5260 -2.086000 4.753000 
1 1 1   39   25    9 o   45.970   0.7621   46.020   1.0790   45.920   1.0770 0.9203000E-01 1.524000 
1 1 1   39   25   10 o   47.080   0.7807   47.070   1.1150   47.090   1.0930 -0.1896000E-01 1.561000 
1 1 1   39   25   11 f   25.050   1.2950   26.140   1.7820   23.960   1.8810 2.184000 2.591000 
1 1 1   39   25   12 o   18.570   1.7340   17.770   2.6100   19.370   2.2840 -1.601000 3.468000 
1 1 1   39   25   13 o   16.870   1.9850   14.570   3.1150   19.170   2.4630 -4.596000 3.971000 
1 1 1   39   25   14 o   36.240   0.8809   35.610   1.2760   36.880   1.2150 -1.274000 1.762000 
1 1 1   39   25   15 o   41.360   0.7927   40.240   1.1980   42.470   1.0380 -2.231000 1.585000 
1 1 1   39   25   16 o   31.380   1.1590   29.660   1.7040   33.090   1.5730 -3.427000 2.319000 
1 1 1   39   25   17 o   19.410   1.6140   17.800   2.4750   21.020   2.0740 -3.217000 3.229000 
1 1 1   39   25   18 f   8.1930   2.3310   8.4410   3.3650   7.9460   3.2260 0.4946000 4.662000 
1 1 1   39   25   19 o   15.710   1.9500   16.530   2.6170   14.890   2.8920 1.633000 3.900000 
1 1 1   39   25   20 o   22.500   1.3490   23.990   1.7620   21.010   2.0430 2.977000 2.698000 
1 1 1   39   25   21 o   45.240   0.7278   46.270   1.0350   44.210   1.0230 2.063000 1.456000 
1 1 1   39   25   22 o   8.6480   2.3400   9.2760   3.3670   8.0200   3.2510 1.256000 4.680000 
1 1 1   39   25   23 o   8.1850   2.2060   6.1740   2.8610   10.200   3.3580 -4.023000 4.412000 
1 1 1   39   25   24 o   36.640   1.1470   47.460   1.4300   25.830   1.7940 21.63000 2.294000 
1 1 1   39   25   25 o   7.8410   2.2630   7.6400   3.1420   8.0420   3.2560 -0.4021000 4.525000 
1 1 1   39   25   26 o   29.470   0.9960   28.360   1.4860   30.570   1.3260 -2.212000 1.992000 
1 1 1   39   25   27 o   26.420   1.1550   28.210   1.6610   24.630   1.6060 3.585000 2.311000 
1 1 1   39   25   28 o   36.140   0.8090   35.750   1.1750   36.520   1.1120 -0.7690000 1.618000 
1 1 1   39   25   29 o   18.670   1.5460   15.640   2.5560   21.700   1.7410 -6.059000 3.093000 
1 1 1   39   25   30 o   20.870   1.3020   20.620   1.9060   21.110   1.7750 -0.4921000 2.604000 
1 1 1   39   25   31 o   8.0480   2.2390   7.9410   3.1580   8.1550   3.1760 -0.2145000 4.479000 
1 1 1   39   25   32 o   24.880   1.2400   25.330   1.8240   24.430   1.6820 0.9005000 2.481000 
1 1 1   39   25   33 o   16.280   2.1290   14.430   3.3800   18.130   2.5890 -3.706000 4.257000 
1 1 1   39   25   34 o   11.160   2.1560   6.6760   3.1010   15.650   2.9980 -8.974000 4.313000 
1 1 1   39   25   35 o   7.0510   2.1160   5.8650   2.7140   8.2380   3.2460 -2.373000 4.231000 
1 1 1   39   25   36 o   13.810   2.0400   15.070   2.5970   12.560   3.1480 2.511000 4.080000 
1 1 1   39   25   37 o   10.030   2.3520   9.7750   3.3230   10.280   3.3300 -0.5039000 4.704000 
1 1 1   39   25   38 o   14.880   1.9340   16.380   2.4650   13.370   2.9820 3.001000 3.868000 
1 1 1   39   25   39 o   8.4650   2.3040   8.6970   3.2740   8.2330   3.2420 0.4642000 4.608000 
1 1 1   39   26    0 o   15.230   3.0380   15.230   3.0380   15.230   3.0380 0.000000 0.000000 
1 1 1   39   26    1 o   62.100   0.6505   63.010   0.9229   61.180   0.9171 1.829000 1.301000 
1 1 1   39   26    2 o   7.5270   2.3400   5.8300   2.7900   9.2240   3.7570 -3.394000 4.680000 
1 1 1   39   26    3 o   25.410   1.2970   26.190   1.7570   24.630   1.9070 1.564000 2.593000 
1 1 1   39   26    4 o   24.440   1.2760   25.140   1.7490   23.740   1.8580 1.398000 2.552000 
1 1 1   39   26    5 o   15.760   2.1600   14.090   3.3150   17.430   2.7700 -3.339000 4.320000 
1 1 1   39   26    6 o   66.080   0.6123   65.670   0.8792   66.480   0.8526 -0.8029000 1.225000 
1 1 1   39   26    7 o   56.130   0.6717   55.620   0.9632   56.650   0.9364 -1.028000 1.343000 
1 1 1   39   26    8 o   44.260   0.7711   44.030   1.0730   44.490   1.1080 -0.4580000 1.542000 
1 1 1   39   26    9 o   44.470   0.7971   43.510   1.1360   45.420   1.1190 -1.913000 1.594000 
1 1 1   39   26   10 o   55.940   0.6828   57.080   0.9955   54.800   0.9348 2.284000 1.366000 
1 1 1   39   26   11 o   49.750   0.7240   49.050   1.0440   50.450   1.0030 -1.401000 1.448000 
1 1 1   39   26   12 o   39.940   0.8181   39.550   1.1820   40.330   1.1310 -0.7814000 1.636000 
1 1 1   39   26   13 o   62.970   0.6740   63.250   1.0010   62.700   0.9028 0.5533000 1.348000 
1 1 1   39   26   14 o   36.710   0.9726   35.110   1.5450   38.300   1.1820 -3.191000 1.945000 
1 1 1   39   26   15 o   8.1960   2.3300   10.500   3.7630   5.8900   2.7490 4.613000 4.660000 
1 1 1   39   26   16 o   15.670   2.0180   13.360   3.2090   17.990   2.4490 -4.637000 4.037000 
1 1 1   39   26   17 o   32.990   0.9422   32.490   1.3940   33.500   1.2680 -1.010000 1.884000 
1 1 1   39   26   18 o   23.080   1.2870   23.770   1.8280   22.400   1.8120 1.377000 2.574000 
1 1 1   39   26   19 f   22.310   1.3390   22.480   1.8970   22.140   1.8920 0.3408000 2.679000 
1 1 1   39   26   20 o   14.340   2.0360   17.110   2.4790   11.570   3.2310 5.537000 4.072000 
1 1 1   39   26   21 o   9.3050   2.3200   10.520   3.3530   8.0880   3.2080 2.434000 4.640000 
1 1 1   39   26   22 o   10.100   2.5950   10.930   3.6430   9.2770   3.6980 1.648000 5.191000 
1 1 1   39   26   23 o   7.4500   2.2780   7.1000   3.1040   7.8010   3.3360 -0.7011000 4.556000 
1 1 1   39   26   24 o   20.360   1.3970   20.780   1.9730   19.950   1.9780 0.8273000 2.794000 
1 1 1   39   26   25 o   38.670   0.7805   39.430   1.0940   37.910   1.1140 1.523000 1.561000 
1 1 1   39   26   26 o   62.280   0.6235   63.180   0.9381   61.380   0.8216 1.799000 1.247000 
1 1 1   39   26   27 o   18.970   1.7020   20.090   2.3560   17.850   2.4570 2.241000 3.404000 
1 1 1   39   26   28 o   7.0850   2.2210   7.2800   3.1920   6.8900   3.0880 0.3896000 4.441000 
1 1 1   39   26   29 o   31.820   1.0690   29.420   1.8050   34.220   1.1480 -4.807000 2.139000 
1 1 1   39   26   30 o   7.1590   2.1650   6.9470   3.0730   7.3710   3.0510 -0.4241000 4.330000 
1 1 1   39   26   31 o   9.8970   2.3500   8.8300   3.4740   10.960   3.1650 -2.133000 4.700000 
1 1 1   39   26   32 o   20.050   1.5600   19.940   2.0880   20.150   2.3180 -0.2086000 3.120000 
1 1 1   39   26   33 o   4.6620   1.6470   4.8490   2.4230   4.4750   2.2300 0.3739000 3.293000 
1 1 1   39   26   34 o   13.640   2.0330   13.940   2.8090   13.330   2.9380 0.6028000 4.065000 
1 1 1   39   26   35 o   20.160   1.3750   20.210   1.8730   20.100   2.0130 0.1053000 2.749000 
1 1 1   39   26   36 o   20.440   1.3220   19.910   1.8690   20.960   1.8690 -1.049000 2.643000 
1 1 1   39   26   37 o   7.6510   2.2220   8.1510   3.2340   7.1500   3.0490 1.001000 4.445000 
1 1 1   39   26   38 f   9.1060   2.2880   10.410   3.2740   7.7990   3.1970 2.613000 4.576000 
1 1 1   39   27    0 o   15.050   3.0750   15.050   3.0750   15.050   3.0750 0.000000 0.000000 
1 1 1   39   27    1 o   79.740   0.6027   80.500   0.8480   78.970   0.8568 1.525000 1.205000 
1 1 1   39   27    2 o   17.030   1.9920   15.950   2.9620   18.110   2.6650 -2.166000 3.984000 
1 1 1   39   27    3 o   22.080   1.4790   23.250   1.9920   20.910   2.1860 2.346000 2.957000 
1 1 1   39   27    4 o   21.450   1.5490   18.630   2.5340   24.280   1.7820 -5.645000 3.098000 
1 1 1   39   27    5 o   29.040   1.1460   29.000   1.6500   29.090   1.5910 -0.9124000E-01 2.292000 
1 1 1   39   27    6 o   60.920   0.6476   60.970   0.9546   60.870   0.8753 0.1046000 1.295000 
1 1 1   39   27    7 o   74.860   0.6119   75.380   0.8767   74.340   0.8537 1.043000 1.224000 
1 1 1   39   27    8 o   42.460   0.8040   41.960   1.1960   42.960   1.0750 -1.007000 1.608000 
1 1 1   39   27    9 o   7.2190   2.2890   7.7450   3.4240   6.6920   3.0390 1.053000 4.578000 
1 1 1   39   27   10 o   74.970   0.6451   75.420   0.9995   74.530   0.8159 0.8866000 1.290000 
1 1 1   39   27   11 o   38.240   0.8572   38.230   1.2430   38.240   1.1800 -0.1437000E-01 1.714000 
1 1 1   39   27   12 o   47.650   0.7176   47.730   1.0330   47.580   0.9968 0.1573000 1.435000 
1 1 1   39   27   13 o   25.790   1.1650   26.380   1.6710   25.190   1.6250 1.198000 2.331000 
1 1 1   39   27   14 o   42.340   0.7871   42.930   1.0910   41.760   1.1350 1.169000 1.574000 
1 1 1   39   27   15 o   10.210   2.4040   9.0720   3.3990   11.360   3.4010 -2.284000 4.808000 
1 1 1   39   27   16 o   34.950   0.8688   35.420   1.2470   34.490   1.2110 0.9284000 1.738000 
1 1 1   39   27   17 o   27.450   1.0930   27.190   1.5800   27.710   1.5120 -0.5196000 2.186000 
1 1 1   39   27   18 o   11.130   2.2350   13.520   2.9500   8.7380   3.3570 4.783000 4.469000 
1 1 1   39   27   19 o   18.160   1.6470   17.510   2.4070   18.810   2.2480 -1.307000 3.294000 
1 1 1   39   27   20 o   5.3090   1.7870   5.9480   2.7340   4.6690   2.3010 1.279000 3.574000 
1 1 1   39   27   21 o   29.210   1.1200   28.360   1.6830   30.060   1.4770 -1.700000 2.239000 
1 1 1   39   27   22 o   16.260   1.7640   16.230   2.4700   16.290   2.5190 -0.5570000E-01 3.528000 
1 1 1   39   27   23 o   23.330   1.2160   21.270   1.8450   25.390   1.5830 -4.125000 2.431000 
1 1 1   39   27   24 o   17.030   1.6330   18.070   2.1000   15.990   2.5030 2.084000 3.267000 
1 1 1   39   27   25 o   33.970   0.8747   34.050   1.2710   33.890   1.2020 0.1532000 1.749000 
1 1 1   39   27   26 o   28.370   1.2700   29.940   2.0770   26.800   1.4630 3.139000 2.541000 
1 1 1   39   27   27 o   6.7800   3.1690   6.7800   3.1690  ?   ?       ?      ? 
1 1 1   39   27   28 o   18.200   1.5950   18.360   2.3970   18.030   2.1060 0.3333000 3.191000 
1 1 1   39   27   29 o   17.140   1.5980   17.320   2.1680   16.950   2.3470 0.3739000 3.195000 
1 1 1   39   27   30 o   8.7300   2.2560   7.5310   3.0760   9.9300   3.3030 -2.399000 4.513000 
1 1 1   39   27   31 o   18.010   1.6900   19.920   1.9190   16.100   2.7820 3.820000 3.380000 
1 1 1   39   27   32 o   6.5570   2.1070   6.6820   3.0050   6.4320   2.9530 0.2504000 4.214000 
1 1 1   39   27   33 o   9.6850   2.1900   7.0280   3.0430   12.340   3.1490 -5.315000 4.379000 
1 1 1   39   27   34 o   7.5260   2.1720   6.7020   2.9290   8.3490   3.2090 -1.646000 4.345000 
1 1 1   39   27   35 o   17.460   1.5520   16.500   2.2900   18.410   2.0960 -1.915000 3.104000 
1 1 1   39   27   36 o   12.450   2.0780   14.900   2.5470  10.0000   3.2860 4.895000 4.157000 
1 1 1   39   27   37 o   16.250   1.7280   17.610   2.1890   14.890   2.6740 2.713000 3.456000 
1 1 1   39   28    0 o   12.780   3.6760   12.780   3.6760   12.780   3.6760 0.000000 0.000000 
1 1 1   39   28    1 f   58.850   0.6615   58.980   0.9296   58.710   0.9412 0.2664000 1.323000 
1 1 1   39   28    2 o   11.510   2.4220   11.170   3.4600   11.840   3.3900 -0.6692000 4.843000 
1 1 1   39   28    3 o   30.260   1.1010   30.310   1.5520   30.210   1.5630 0.9403000E-01 2.203000 
1 1 1   39   28    4 o   12.900   2.2230   9.0700   3.4590   16.730   2.7940 -7.658000 4.446000 
1 1 1   39   28    5 f   28.350   1.2640   27.730   1.9990   28.970   1.5460 -1.241000 2.527000 
1 1 1   39   28    6 o   34.320   1.1140   34.840   1.5340   33.800   1.6140 1.039000 2.227000 
1 1 1   39   28    7 o   41.910   0.8808   40.980   1.1550   42.840   1.3300 -1.855000 1.762000 
1 1 1   39   28    8 o   7.1810   2.1800   5.9540   2.7990   8.4070   3.3430 -2.452000 4.361000 
1 1 1   39   28    9 o   21.140   1.5560   20.290   2.2410   21.980   2.1580 -1.683000 3.111000 
1 1 1   39   28   10 o   48.760   0.6992   48.600   1.0120   48.910   0.9648 -0.3067000 1.398000 
1 1 1   39   28   11 o   60.500   0.6355   60.230   0.9255   60.770   0.8711 -0.5307000 1.271000 
1 1 1   39   28   12 o   27.870   1.1620   28.090   1.6890   27.650   1.5960 0.4450000 2.324000 
1 1 1   39   28   13 f   32.590   0.9519   32.540   1.3760   32.640   1.3160 -0.9709000E-01 1.904000 
1 1 1   39   28   14 o   34.580   0.9172   35.480   1.2500   33.690   1.3430 1.792000 1.834000 
1 1 1   39   28   15 o   28.500   1.0770   29.060   1.4790   27.940   1.5660 1.118000 2.154000 
1 1 1   39   28   16 o   28.420   1.0650   28.510   1.5520   28.320   1.4600 0.1878000 2.131000 
1 1 1   39   28   17 o   26.470   1.0750   27.170   1.4980   25.760   1.5420 1.409000 2.150000 
1 1 1   39   28   18 o   5.5340   2.6390  ?   ?    5.5340   2.6390      ?      ? 
1 1 1   39   28   19 o   18.420   1.8140   15.350   2.9860   21.490   2.0610 -6.142000 3.628000 
1 1 1   39   28   20 o   5.5900   1.8650   5.7530   2.6900   5.4270   2.5830 0.3262000 3.729000 
1 1 1   39   28   21 o   16.840   1.6550   15.270   2.6130   18.420   2.0300 -3.144000 3.309000 
1 1 1   39   28   22 o   18.710   1.4500   18.460   2.0500   18.960   2.0500 -0.5001000 2.899000 
1 1 1   39   28   23 o   7.3010   2.1640   8.4030   3.3050   6.2000   2.7940 2.203000 4.328000 
1 1 1   39   28   24 o   31.080   1.0370   28.540   1.6300   33.620   1.2820 -5.079000 2.074000 
1 1 1   39   28   25 o   9.1530   2.3630   10.860   3.5900   7.4470   3.0730 3.413000 4.726000 
1 1 1   39   28   26 o   6.1600   1.9700   6.2210   2.7950   6.0990   2.7760 0.1217000 3.939000 
1 1 1   39   28   27 o   11.200   2.2070   10.220   3.2450   12.170   2.9930 -1.957000 4.415000 
1 1 1   39   28   28 o   29.190   0.9087   28.620   1.3010   29.770   1.2690 -1.151000 1.817000 
1 1 1   39   28   29 o   17.930   1.5870   17.220   2.3250   18.630   2.1610 -1.409000 3.174000 
1 1 1   39   28   30 o   29.490   1.4820   35.250   1.8520   23.720   2.3140 11.53000 2.964000 
1 1 1   39   28   31 o   6.4270   2.8710   6.4270   2.8710  ?   ?       ?      ? 
1 1 1   39   28   32 f   26.140   1.2770   31.190   1.3260   21.090   2.1820 10.11000 2.553000 
1 1 1   39   28   33 o   12.110   2.1560   13.760   2.8210   10.470   3.2620 3.295000 4.313000 
1 1 1   39   28   34 o   7.0600   2.0930   7.6630   3.1290   6.4570   2.7790 1.206000 4.185000 
1 1 1   39   28   35 o   13.910   1.9160   13.060   2.9970   14.770   2.3890 -1.713000 3.833000 
1 1 1   39   28   36 o   13.640   1.9490   12.040   3.1660   15.240   2.2750 -3.204000 3.899000 
1 1 1   39   29    0 o   18.780   2.3560   18.780   2.3560   18.780   2.3560 0.000000 0.000000 
1 1 1   39   29    1 o   21.870   1.4590   21.180   2.1010   22.560   2.0240 -1.385000 2.917000 
1 1 1   39   29    2 f   10.060   2.4780   9.1160   3.4900   11.010   3.5180 -1.897000 4.956000 
1 1 1   39   29    3 o   54.780   0.6896   55.840   0.9826   53.710   0.9678 2.135000 1.379000 
1 1 1   39   29    4 o   41.060   0.8417   40.400   1.2160   41.710   1.1640 -1.311000 1.683000 
1 1 1   39   29    5 o   52.850   0.6913   51.760   0.9924   53.930   0.9627 -2.166000 1.383000 
1 1 1   39   29    6 o   34.990   0.9634   35.730   1.3000   34.250   1.4220 1.488000 1.927000 
1 1 1   39   29    7 o   32.110   1.0050   32.100   1.4190   32.120   1.4240 -0.1752000E-01 2.010000 
1 1 1   39   29    8 o   10.510   2.4690   8.6870   3.4260   12.330   3.5570 -3.645000 4.938000 
1 1 1   39   29    9 o   56.140   0.6623   56.540   0.9365   55.730   0.9369 0.8072000 1.325000 
1 1 1   39   29   10 o   11.580   2.5050   12.160   3.4900   11.000   3.5950 1.159000 5.011000 
1 1 1   39   29   11 o   33.180   0.9394   33.620   1.3410   32.730   1.3160 0.8856000 1.879000 
1 1 1   39   29   12 o   22.620   1.3320   22.010   1.9540   23.230   1.8090 -1.217000 2.663000 
1 1 1   39   29   13 o   22.270   1.3890   22.920   1.9640   21.620   1.9640 1.299000 2.777000 
1 1 1   39   29   14 o   13.220   2.2110   11.990   3.4220   14.440   2.8010 -2.442000 4.422000 
1 1 1   39   29   15 o   29.560   1.0180   28.180   1.4530   30.930   1.4260 -2.747000 2.036000 
1 1 1   39   29   16 o   7.8880   2.2470   5.3470   2.5600   10.430   3.6920 -5.082000 4.493000 
1 1 1   39   29   17 o   35.140   0.9935   34.760   1.4790   35.510   1.3260 -0.7451000 1.987000 
1 1 1   39   29   18 o   7.4590   2.2020   8.4580   3.3210   6.4600   2.8920 1.998000 4.404000 
1 1 1   39   29   19 o   11.440   2.3950   10.480   3.5420   12.390   3.2240 -1.915000 4.790000 
1 1 1   39   29   20 o   8.5650   2.2780   11.150   3.6500   5.9860   2.7250 5.160000 4.555000 
1 1 1   39   29   21 o   8.2690   2.3140   9.5010   3.4900   7.0380   3.0390 2.463000 4.628000 
1 1 1   39   29   22 o   7.4500   2.1300   9.7100   3.4480   5.1900   2.5000 4.519000 4.259000 
1 1 1   39   29   23 o   39.400   0.9628   37.720   1.4990   41.070   1.2080 -3.354000 1.926000 
1 1 1   39   29   24 o   6.7600   2.1160   8.5880   3.4640   4.9310   2.4310 3.657000 4.232000 
1 1 1   39   29   25 o   34.930   0.8259   33.980   1.2220   35.870   1.1120 -1.889000 1.652000 
1 1 1   39   29   26 o   10.470   2.2550   11.080   3.1750   9.8700   3.2030 1.210000 4.510000 
1 1 1   39   29   27 o   5.6280   1.8660   5.9760   2.7530   5.2800   2.5190 0.6958000 3.731000 
1 1 1   39   29   28 o   9.7200   2.3820   12.270   3.6800   7.1720   3.0270 5.094000 4.765000 
1 1 1   39   29   29 o   10.240   2.6070   10.510   3.5420   9.9620   3.8260 0.5512000 5.214000 
1 1 1   39   29   30 o   17.480   1.5630   15.130   2.4070   19.820   1.9940 -4.683000 3.126000 
1 1 1   39   29   31 o   9.3570   2.2370   10.350   3.2290   8.3700   3.0960 1.975000 4.474000 
1 1 1   39   29   32 o   24.450   1.1050   23.630   1.6670   25.270   1.4530 -1.639000 2.211000 
1 1 1   39   29   33 o   14.320   1.8880   13.690   2.9520   14.950   2.3560 -1.260000 3.777000 
1 1 1   39   29   34 o   7.6010   2.1500   9.2470   3.3100   5.9550   2.7440 3.292000 4.300000 
1 1 1   39   29   35 o   7.9900   2.2370   8.5250   3.2200   7.4550   3.1060 1.071000 4.474000 
1 1 1   39   30    0 o   33.880   1.3920   33.880   1.3920   33.880   1.3920 0.000000 0.000000 
1 1 1   39   30    1 o   23.450   1.3530   24.720   1.8420   22.190   1.9830 2.528000 2.706000 
1 1 1   39   30    2 o   35.570   0.8954   35.330   1.2750   35.810   1.2580 -0.4793000 1.791000 
1 1 1   39   30    3 o   48.840   0.7258   48.520   1.0210   49.160   1.0320 -0.6399000 1.452000 
1 1 1   39   30    4 o   39.820   0.8724   40.490   1.2020   39.140   1.2650 1.356000 1.745000 
1 1 1   39   30    5 o   48.220   0.7193   48.090   0.9995   48.340   1.0350 -0.2515000 1.439000 
1 1 1   39   30    6 o   35.520   0.9042   36.370   1.2980   34.660   1.2590 1.713000 1.808000 
1 1 1   39   30    7 o   10.840   2.3830   12.150   3.2790   9.5350   3.4590 2.612000 4.767000 
1 1 1   39   30    8 o   14.760   2.0780   13.690   3.2100   15.830   2.6410 -2.138000 4.156000 
1 1 1   39   30    9 o   48.670   0.6893   48.050   0.9805   49.290   0.9691 -1.243000 1.379000 
1 1 1   39   30   10 o   11.310   2.3840   10.970   3.4060   11.650   3.3370 -0.6771000 4.768000 
1 1 1   39   30   11 o   23.140   1.3450   24.050   1.7690   22.240   2.0280 1.813000 2.691000 
1 1 1   39   30   12 o   8.9760   2.3910   8.0850   3.3030   9.8680   3.4570 -1.783000 4.781000 
1 1 1   39   30   13 o   8.3100   2.4120   8.1090   3.2650   8.5110   3.5510 -0.4023000 4.823000 
1 1 1   39   30   14 o   7.3830   2.1900   8.3360   3.2600   6.4310   2.9260 1.904000 4.380000 
1 1 1   39   30   15 o   28.390   1.2070   25.320   1.9340   31.470   1.4440 -6.155000 2.414000 
1 1 1   39   30   16 o   5.2190   1.8070   5.7690   2.7590   4.6690   2.3350 1.100000 3.615000 
1 1 1   39   30   17 o   16.490   1.7140   14.240   2.5550   18.730   2.2870 -4.491000 3.429000 
1 1 1   39   30   18 o   24.580   1.1390   24.030   1.5950   25.130   1.6260 -1.100000 2.278000 
1 1 1   39   30   19 o   23.410   1.3940   26.870   1.5790   19.960   2.2970 6.915000 2.787000 
1 1 1   39   30   20 o   7.9130   2.2390   8.2670   3.2160   7.5580   3.1150 0.7086000 4.477000 
1 1 1   39   30   21 o   21.280   1.4730   20.020   2.3750   22.540   1.7440 -2.521000 2.947000 
1 1 1   39   30   22 o   5.9600   1.9430   7.1900   3.0950   4.7290   2.3510 2.461000 3.887000 
1 1 1   39   30   23 f   25.750   1.0580   25.850   1.4690   25.650   1.5230 0.1973000 2.116000 
1 1 1   39   30   24 o   32.420   0.8611   30.900   1.2130   33.930   1.2230 -3.034000 1.722000 
1 1 1   39   30   25 o   35.070   0.8109   33.920   1.1680   36.210   1.1250 -2.287000 1.622000 
1 1 1   39   30   26 o   17.060   1.5300   16.170   2.4110   17.960   1.8840 -1.789000 3.060000 
1 1 1   39   30   27 f   6.5880   2.0290   7.7850   3.1780   5.3900   2.5240 2.394000 4.058000 
1 1 1   39   30   28 o   10.800   2.2710   10.930   3.3070   10.680   3.1130 0.2455000 4.542000 
1 1 1   39   30   29 o   9.7530   2.2740   7.6970   3.1030   11.810   3.3240 -4.111000 4.547000 
1 1 1   39   30   30 o   19.260   1.3930   17.870   2.1170   20.660   1.8120 -2.789000 2.787000 
1 1 1   39   30   31 o   12.830   2.1140   14.760   2.7590   10.900   3.2040 3.865000 4.228000 
1 1 1   39   30   32 o   18.470   1.4590   18.320   2.0420   18.620   2.0850 -0.3006000 2.918000 
1 1 1   39   30   33 o   19.520   1.3730   19.540   1.9190   19.510   1.9640 0.3831000E-01 2.745000 
1 1 1   39   30   34 o   7.5790   2.0460   10.070   3.2750   5.0880   2.4540 4.981000 4.092000 
1 1 1   39   31    0 o   55.710   0.9223   55.710   0.9223   55.710   0.9223 0.000000 0.000000 
1 1 1   39   31    1 o   21.670   1.4410   22.430   1.8950   20.910   2.1710 1.520000 2.881000 
1 1 1   39   31    2 o   51.430   0.7271   51.080   1.0380   51.780   1.0190 -0.7012000 1.454000 
1 1 1   39   31    3 o   30.230   1.0590   29.880   1.5180   30.590   1.4760 -0.7169000 2.117000 
1 1 1   39   31    4 o   28.150   1.1220   27.940   1.6480   28.360   1.5240 -0.4129000 2.245000 
1 1 1   39   31    5 o   71.980   0.6064   72.590   0.8710   71.360   0.8440 1.224000 1.213000 
1 1 1   39   31    6 o   33.740   0.9484   33.500   1.3690   33.980   1.3120 -0.4830000 1.897000 
1 1 1   39   31    7 o   30.680   1.0270   29.650   1.5540   31.710   1.3440 -2.067000 2.054000 
1 1 1   39   31    8 o   20.680   1.4650   19.380   2.1840   21.970   1.9540 -2.593000 2.931000 
1 1 1   39   31    9 o   24.870   1.3400   23.660   2.1500   26.070   1.6010 -2.406000 2.681000 
1 1 1   39   31   10 o   22.160   1.4580   21.440   2.2850   22.880   1.8110 -1.445000 2.916000 
1 1 1   39   31   11 f   8.1670   2.2590   8.2230   3.1530   8.1120   3.2360 0.1114000 4.518000 
1 1 1   39   31   12 f   29.480   0.9884   31.320   1.2850   27.640   1.5020 3.678000 1.977000 
1 1 1   39   31   13 o   12.310   2.2340   13.360   2.9040   11.260   3.3970 2.100000 4.469000 
1 1 1   39   31   14 o   7.1130   2.1610   7.6760   3.1580   6.5490   2.9490 1.128000 4.321000 
1 1 1   39   31   15 o   19.260   1.4890   16.820   2.2940   21.700   1.9000 -4.879000 2.979000 
1 1 1   39   31   16 o   7.0190   2.0250   9.0290   3.2410   5.0100   2.4310 4.018000 4.051000 
1 1 1   39   31   17 o   21.360   1.3220   21.970   1.8720   20.760   1.8680 1.213000 2.645000 
1 1 1   39   31   18 o   5.2650   1.8050   4.9110   2.3970   5.6190   2.6980 -0.7080000 3.609000 
1 1 1   39   31   19 o   11.710   2.4890   13.450   3.0470   9.9590   3.9370 3.491000 4.978000 
1 1 1   39   31   20 o   34.200   0.7980   34.290   1.2160   34.100   1.0340 0.1889000 1.596000 
1 1 1   39   31   21 o   29.720   0.8567   29.030   1.2670   30.400   1.1530 -1.371000 1.713000 
1 1 1   39   31   22 o   16.960   1.4930   16.380   2.3290   17.550   1.8680 -1.169000 2.986000 
1 1 1   39   31   23 o   24.340   1.0350   24.400   1.5380   24.280   1.3840 0.1217000 2.069000 
1 1 1   39   31   24 o   32.850   0.8563   32.640   1.2270   33.060   1.1950 -0.4275000 1.713000 
1 1 1   39   31   25 o   10.250   2.1830   12.710   3.0570   7.7840   3.1160 4.924000 4.365000 
1 1 1   39   31   26 o   20.520   1.3150   20.520   1.8780   20.530   1.8410 -0.1418000E-01 2.629000 
1 1 1   39   31   27 o   20.550   1.5170   19.540   2.0110   21.550   2.2700 -2.018000 3.033000 
1 1 1   39   31   28 o   24.540   1.1140   25.210   1.5390   23.860   1.6110 1.349000 2.228000 
1 1 1   39   31   29 o   12.870   2.0130   16.070   2.4150   9.6750   3.2210 6.396000 4.026000 
1 1 1   39   31   30 o   9.5930   2.3150   10.130   3.3170   9.0590   3.2290 1.069000 4.629000 
1 1 1   39   31   31 o   11.610   2.2610   11.160   3.2090   12.050   3.1860 -0.8855000 4.522000 
1 1 1   39   31   32 o   12.520   2.1010   10.940   3.1310   14.100   2.8020 -3.160000 4.202000 
1 1 1   39   31   33 o   20.550   1.4590   21.150   2.1880   19.940   1.9290 1.217000 2.917000 
1 1 1   39   32    0 o   16.420   2.5440   16.420   2.5440   16.420   2.5440 0.000000 0.000000 
1 1 1   39   32    1 o   16.560   1.7930   18.620   2.1260   14.510   2.8870 4.116000 3.585000 
1 1 1   39   32    2 o   38.900   0.7552   38.060   1.1400   39.730   0.9903 -1.677000 1.510000 
1 1 1   39   32    3 o   27.290   1.1030   27.160   1.5680   27.430   1.5520 -0.2690000 2.206000 
1 1 1   39   32    4 o   42.030   0.7523   42.900   1.0260   41.150   1.1010 1.748000 1.505000 
1 1 1   39   32    5 o   40.510   0.7863   40.060   1.1020   40.950   1.1220 -0.8939000 1.573000 
1 1 1   39   32    6 o   47.860   0.7062   47.930   0.9662   47.790   1.0300 0.1441000 1.412000 
1 1 1   39   32    7 o   19.250   1.4790   17.610   2.3330   20.880   1.8170 -3.265000 2.957000 
1 1 1   39   32    8 o   35.290   1.0700   37.140   1.5880   33.440   1.4350 3.698000 2.140000 
1 1 1   39   32    9 o   58.950   0.5870   58.520   0.8817   59.380   0.7751 -0.8603000 1.174000 
1 1 1   39   32   10 o   11.320   2.1650   12.980   3.0230   9.6530   3.1000 3.326000 4.330000 
1 1 1   39   32   11 o   14.600   1.9210   12.930   3.1700   16.260   2.1720 -3.327000 3.842000 
1 1 1   39   32   12 o   17.440   1.4890   16.860   2.2940   18.020   1.9000 -1.165000 2.979000 
1 1 1   39   32   13 o   11.700   2.0910   12.330   2.9790   11.060   2.9360 1.276000 4.182000 
1 1 1   39   32   14 o   16.420   1.7460   17.770   2.3130   15.070   2.6150 2.694000 3.491000 
1 1 1   39   32   15 o   5.3570   1.8020   5.2120   2.5030   5.5020   2.5930 -0.2904000 3.604000 
1 1 1   39   32   16 o   10.340   2.1600   12.800   2.9930   7.8880   3.1170 4.910000 4.321000 
1 1 1   39   32   17 o   22.240   1.2720   20.480   1.8860   24.010   1.7070 -3.528000 2.544000 
1 1 1   39   32   18 o   6.4570   2.0350   4.8960   2.3860   8.0180   3.2960 -3.122000 4.069000 
1 1 1   39   32   19 o   15.380   1.8360   14.980   2.5850   15.790   2.6080 -0.8065000 3.672000 
1 1 1   39   32   20 o   22.670   1.2540   25.080   1.5750   20.250   1.9530 4.837000 2.508000 
1 1 1   39   32   21 o   25.640   1.0410   25.150   1.5360   26.130   1.4060 -0.9748000 2.082000 
1 1 1   39   32   22 o   21.860   1.2560   22.290   1.7370   21.420   1.8150 0.8736000 2.513000 
1 1 1   39   32   23 o   22.560   1.1820   23.210   1.6910   21.920   1.6520 1.282000 2.364000 
1 1 1   39   32   24 o   22.000   1.3990   24.580   1.6170   19.420   2.2840 5.156000 2.799000 
1 1 1   39   32   25 o   9.7580   2.4320   10.330   3.5900   9.1830   3.2830 1.151000 4.865000 
1 1 1   39   32   26 o   16.930   1.7550   15.710   2.5580   18.140   2.4040 -2.434000 3.510000 
1 1 1   39   32   27 o   25.780   1.1610   25.670   1.5020   25.880   1.7710 -0.2168000 2.322000 
1 1 1   39   32   28 o   20.910   1.3230   22.000   1.7830   19.810   1.9540 2.187000 2.645000 
1 1 1   39   32   29 o   23.650   1.1750   23.640   1.6140   23.670   1.7090 -0.3043000E-01 2.351000 
1 1 1   39   32   30 o   11.920   2.1150   10.270   3.2020   13.580   2.7640 -3.314000 4.230000 
1 1 1   39   32   31 o   12.430   2.1080   10.730   3.2570   14.120   2.6770 -3.394000 4.216000 
1 1 1   39   32   32 o   7.5370   2.1660   6.7370   2.9470   8.3370   3.1740 -1.600000 4.331000 
1 1 1   39   33    0 o   14.890   2.9460   14.890   2.9460   14.890   2.9460 0.000000 0.000000 
1 1 1   39   33    1 o   9.3950   2.2240   11.910   3.2540   6.8790   3.0330 5.033000 4.448000 
1 1 1   39   33    2 o   16.960   1.6850   16.480   2.4160   17.440   2.3510 -0.9649000 3.371000 
1 1 1   39   33    3 o   7.1230   2.1250   8.2890   3.2470   5.9560   2.7430 2.333000 4.250000 
1 1 1   39   33    4 o   27.980   1.0490   28.540   1.4340   27.410   1.5310 1.133000 2.097000 
1 1 1   39   33    5 o   19.270   1.4890   19.140   2.0090   19.390   2.1970 -0.2448000 2.977000 
1 1 1   39   33    6 o   31.310   0.9235   31.750   1.2820   30.880   1.3300 0.8699000 1.847000 
1 1 1   39   33    7 o   24.800   1.2060   25.280   1.6280   24.320   1.7800 0.9613000 2.412000 
1 1 1   39   33    8 o   24.280   1.1980   24.310   1.6690   24.250   1.7200 0.6574000E-01 2.397000 
1 1 1   39   33    9 o   29.360   1.0150   29.720   1.3480   28.990   1.5180 0.7312000 2.030000 
1 1 1   39   33   10 o   7.8720   2.1260   10.090   3.3220   5.6560   2.6520 4.432000 4.251000 
1 1 1   39   33   11 o   13.230   2.1310   16.650   2.5120   9.8120   3.4430 6.837000 4.262000 
1 1 1   39   33   12 o   18.110   1.8770   18.670   2.5460   17.540   2.7580 1.124000 3.754000 
1 1 1   39   33   13 o   15.600   1.9590   15.490   2.6850   15.710   2.8520 -0.2172000 3.917000 
1 1 1   39   33   14 o   29.330   1.0590   27.400   1.6760   31.270   1.2950 -3.879000 2.119000 
1 1 1   39   33   15 o   12.730   2.2740   8.1900   3.3860   17.270   3.0350 -9.083000 4.547000 
1 1 1   39   33   16 o   11.410   2.2500   12.940   3.0060   9.8710   3.3490 3.070000 4.500000 
1 1 1   39   33   17 o   7.7440   2.1330   6.0380   2.7550   9.4500   3.2570 -3.412000 4.266000 
1 1 1   39   33   18 o   25.890   1.0780   25.840   1.5710   25.940   1.4770 -0.1058000 2.156000 
1 1 1   39   33   19 o   23.600   1.1970   24.220   1.6770   22.980   1.7090 1.237000 2.395000 
1 1 1   39   33   20 f   11.360   2.2590   11.830   3.1000   10.890   3.2860 0.9402000 4.518000 
1 1 1   39   33   21 o   24.670   1.1110   24.220   1.5950   25.110   1.5480 -0.8928000 2.223000 
1 1 1   39   33   22 o   11.440   2.2240   15.140   3.1310   7.7360   3.1590 7.403000 4.447000 
1 1 1   39   33   23 o   24.650   1.4880   21.180   2.3850   28.130   1.7800 -6.952000 2.976000 
1 1 1   39   33   24 o   9.3190   2.2540   7.5420   3.1260   11.100   3.2490 -3.553000 4.509000 
1 1 1   39   33   25 f   12.890   2.0550   8.8530   3.1310   16.940   2.6630 -8.083000 4.110000 
1 1 1   39   33   26 o   11.160   2.2410   11.850   3.1010   10.480   3.2350 1.372000 4.481000 
1 1 1   39   33   27 o   13.710   1.8840   14.880   2.4800   12.530   2.8360 2.345000 3.768000 
1 1 1   39   33   28 o   13.700   1.9240   11.160   3.0610   16.240   2.3320 -5.080000 3.848000 
1 1 1   39   33   29 o   19.040   1.4070   19.010   2.0170   19.080   1.9630 -0.6768000E-01 2.814000 
1 1 1   39   33   30 f   7.1250   2.1050   5.7830   2.7080   8.4670   3.2230 -2.684000 4.210000 
1 1 1   39   33   31 o   6.4340   2.0230   6.4650   2.8590   6.4030   2.8630 0.6158000E-01 4.046000 
1 1 1   39   34    0 o   26.900   1.4390   26.900   1.4390   26.900   1.4390 0.000000 0.000000 
1 1 1   39   34    1 o   34.630   0.8479   34.790   1.1800   34.460   1.2180 0.3346000 1.696000 
1 1 1   39   34    2 o   9.5940   2.2870   10.810   3.2470   8.3790   3.2230 2.430000 4.574000 
1 1 1   39   34    3 o   32.020   0.8817   32.480   1.2270   31.560   1.2660 0.9207000 1.763000 
1 1 1   39   34    4 o   20.930   1.3460   20.600   1.9290   21.260   1.8760 -0.6622000 2.691000 
1 1 1   39   34    5 f   8.5590   2.2140   6.6100   2.9030   10.510   3.3430 -3.898000 4.427000 
1 1 1   39   34    6 o   9.3270   2.3200   8.6830   3.2950   9.9710   3.2660 -1.287000 4.639000 
1 1 1   39   34    7 o   33.310   0.8536   33.010   1.2080   33.600   1.2070 -0.5952000 1.707000 
1 1 1   39   34    8 o   11.920   2.2630   13.030   3.0490   10.810   3.3450 2.221000 4.526000 
1 1 1   39   34    9 o   9.8570   2.1670   7.1140   3.0240   12.600   3.1040 -5.486000 4.333000 
1 1 1   39   34   10 o   13.360   2.4180   11.320   3.5820   15.410   3.2480 -4.089000 4.835000 
1 1 1   39   34   11 o   20.950   1.6170   20.030   2.3120   21.860   2.2600 -1.824000 3.233000 
1 1 1   39   34   12 o   6.5630   2.2020   5.4850   2.6250   7.6420   3.5360 -2.156000 4.404000 
1 1 1   39   34   13 o   9.1770   2.1300   12.710   3.2510   5.6420   2.7540 7.071000 4.261000 
1 1 1   39   34   14 o   24.800   1.1290   26.350   1.5100   23.250   1.6780 3.102000 2.258000 
1 1 1   39   34   15 o   21.540   1.2560   22.880   1.6130   20.190   1.9250 2.692000 2.512000 
1 1 1   39   34   16 o   18.790   1.4790   17.550   2.2720   20.030   1.8940 -2.478000 2.958000 
1 1 1   39   34   17 o   10.340   2.3040   9.4270   3.2940   11.260   3.2230 -1.837000 4.609000 
1 1 1   39   34   18 f   16.720   1.8000   17.320   2.3370   16.130   2.7380 1.194000 3.600000 
1 1 1   39   34   19 f   29.920   0.9766   30.450   1.3690   29.400   1.3930 1.047000 1.953000 
1 1 1   39   34   20 o   8.0850   2.3080   9.9890   3.6350   6.1800   2.8460 3.809000 4.617000 
1 1 1   39   34   21 o   25.310   1.3550   27.220   1.8390   23.400   1.9910 3.824000 2.710000 
1 1 1   39   34   22 f   30.170   1.2600   29.300   1.6330   31.030   1.9190 -1.725000 2.520000 
1 1 1   39   34   23 o   13.920   1.9870   15.470   2.6080   12.380   2.9990 3.091000 3.974000 
1 1 1   39   34   24 o   16.120   1.7250   19.380   1.9100   12.860   2.8720 6.518000 3.449000 
1 1 1   39   34   25 o   11.160   2.1760   10.110   3.2380   12.210   2.9080 -2.101000 4.352000 
1 1 1   39   34   26 o   11.920   2.1500   12.160   3.0710   11.690   3.0090 0.4768000 4.300000 
1 1 1   39   34   27 o   16.030   1.7190   13.670   2.7450   18.390   2.0700 -4.723000 3.438000 
1 1 1   39   34   28 o   20.380   1.3580   20.710   1.8970   20.060   1.9440 0.6479000 2.717000 
1 1 1   39   34   29 o   9.7630   2.2120   11.470   3.1290   8.0580   3.1280 3.409000 4.425000 
1 1 1   39   35    0 o   18.450   2.2080   18.450   2.2080   18.450   2.2080 0.000000 0.000000 
1 1 1   39   35    1 o   14.680   1.9780   16.610   2.4260   12.750   3.1250 3.860000 3.956000 
1 1 1   39   35    2 o   23.860   1.1460   25.300   1.5040   22.430   1.7280 2.873000 2.291000 
1 1 1   39   35    3 o   11.120   2.3340   10.400   3.4220   11.850   3.1730 -1.452000 4.667000 
1 1 1   39   35    4 o   21.100   1.4560   21.760   2.1730   20.440   1.9390 1.324000 2.913000 
1 1 1   39   35    5 o   25.910   1.2110   24.840   1.8160   26.980   1.6030 -2.143000 2.422000 
1 1 1   39   35    6 o   14.920   2.1470   11.970   3.7510   17.870   2.0920 -5.894000 4.294000 
1 1 1   39   35    7 o   7.9810   2.2140   5.9450   2.8200   10.020   3.4140 -4.073000 4.428000 
1 1 1   39   35    8 o   7.0810   2.1590   7.8340   3.1680   6.3280   2.9330 1.506000 4.317000 
1 1 1   39   35    9 o   12.140   2.3050   10.630   3.2550   13.650   3.2630 -3.021000 4.609000 
1 1 1   39   35   10 o   12.680   2.2580   13.240   3.1520   12.120   3.2340 1.115000 4.516000 
1 1 1   39   35   11 o   10.840   2.0060   6.8960   2.9860   14.790   2.6810 -7.891000 4.013000 
1 1 1   39   35   12 o   5.7030   1.8940   5.3390   2.5650   6.0660   2.7880 -0.7263000 3.789000 
1 1 1   39   35   13 o   16.830   1.6620   18.610   2.0580   15.050   2.6110 3.557000 3.325000 
1 1 1   39   35   14 o   7.9080   2.0880   9.7520   3.1130   6.0630   2.7820 3.689000 4.175000 
1 1 1   39   35   15 o   13.740   2.0030   13.170   3.0340   14.300   2.6170 -1.126000 4.007000 
1 1 1   39   35   16 o   21.760   1.2380   21.570   1.8530   21.940   1.6430 -0.3689000 2.476000 
1 1 1   39   35   17 o   11.010   2.2840   12.040   3.0920   9.9800   3.3640 2.060000 4.569000 
1 1 1   39   35   18 o   19.330   1.5680   17.000   2.4020   21.660   2.0160 -4.653000 3.136000 
1 1 1   39   35   19 o   14.100   2.5350   16.350   2.8480   11.840   4.1950 4.511000 5.070000 
1 1 1   39   35   20 o   4.4780   1.5750   4.4970   2.2340   4.4580   2.2200 0.3867000E-01 3.150000 
1 1 1   39   35   21 o   10.590   2.0680   7.5440   3.0400   13.640   2.8050 -6.100000 4.137000 
1 1 1   39   35   22 o   19.250   1.3540   19.160   1.9690   19.330   1.8610 -0.1741000 2.709000 
1 1 1   39   35   23 o   8.4360   2.1610   10.130   3.1650   6.7430   2.9430 3.386000 4.322000 
1 1 1   39   35   24 o   9.5040   2.2350   10.400   3.1910   8.6080   3.1310 1.793000 4.470000 
1 1 1   39   35   25 o   6.4120   2.0080   6.0150   2.7270   6.8090   2.9480 -0.7938000 4.016000 
1 1 1   39   35   26 o   9.4700   2.2510   9.2970   3.2070   9.6430   3.1600 -0.3456000 4.502000 
1 1 1   39   35   27 o   7.8830   2.1650   7.4850   3.0190   8.2820   3.1050 -0.7963000 4.330000 
1 1 1   39   35   28 o   11.880   2.1910   12.900   2.9810   10.870   3.2120 2.037000 4.382000 
1 1 1   39   36    0 f   5.3040   2.5180   5.3040   2.5180   5.3040   2.5180 0.000000 0.000000 
1 1 1   39   36    1 o   8.7580   2.2860   9.5150   3.2680   8.0010   3.1960 1.514000 4.571000 
1 1 1   39   36    2 o   18.280   1.5750   20.600   1.8730   15.960   2.5320 4.638000 3.150000 
1 1 1   39   36    3 o   13.360   2.0500   15.200   2.5810   11.520   3.1850 3.682000 4.100000 
1 1 1   39   36    4 o   13.610   2.0890   12.510   3.0100   14.710   2.8980 -2.198000 4.178000 
1 1 1   39   36    5 f   24.890   1.1860   25.980   1.4760   23.790   1.8570 2.196000 2.372000 
1 1 1   39   36    6 o   23.120   1.1790   22.760   1.7150   23.470   1.6190 -0.7153000 2.358000 
1 1 1   39   36    7 o   9.1580   2.1040   11.490   2.9920   6.8210   2.9590 4.674000 4.208000 
1 1 1   39   36    8 o   16.780   1.6170   19.080   1.9360   14.490   2.5900 4.593000 3.234000 
1 1 1   39   36    9 o   14.340   1.8730   13.940   2.7140   14.740   2.5820 -0.7972000 3.746000 
1 1 1   39   36   10 o   6.5430   2.0060   5.4060   2.5530   7.6800   3.0950 -2.274000 4.012000 
1 1 1   39   36   11 o   11.320   2.1890   12.160   2.9910   10.480   3.1980 1.674000 4.379000 
1 1 1   39   36   12 o   7.6180   2.2160   7.5000   3.0680   7.7370   3.1980 -0.2372000 4.431000 
1 1 1   39   36   13 o   8.2290   2.2530   9.4210   3.3590   7.0380   3.0030 2.383000 4.505000 
1 1 1   39   36   14 o   14.180   1.9910   16.480   2.2950   11.880   3.2550 4.601000 3.982000 
1 1 1   39   36   15 o   7.3140   2.2670   7.1360   3.1350   7.4920   3.2770 -0.3561000 4.535000 
1 1 1   39   36   16 o   18.390   1.9780   16.280   3.1470   20.510   2.3950 -4.231000 3.955000 
1 1 1   39   36   17 o   6.3310   2.0190   5.4980   2.5910   7.1640   3.0980 -1.666000 4.039000 
1 1 1   39   36   18 o   31.870   1.1900   35.010   1.8060   28.730   1.5510 6.279000 2.381000 
1 1 1   39   36   19 o   9.4710   2.4440   10.060   3.4850   8.8770   3.4260 1.187000 4.887000 
1 1 1   39   36   20 o   16.720   1.6840   16.970   2.3280   16.470   2.4330 0.5023000 3.367000 
1 1 1   39   36   21 o   7.6060   2.1890   7.6170   3.1140   7.5960   3.0760 0.2137000E-01 4.377000 
1 1 1   39   36   22 o   11.980   2.0420   11.850   2.8670   12.110   2.9090 -0.2651000 4.084000 
1 1 1   39   36   23 o   5.6350   1.8530   5.0120   2.4100   6.2570   2.8150 -1.245000 3.706000 
1 1 1   39   36   24 o   11.610   2.0670   12.350   2.8410   10.860   3.0040 1.493000 4.135000 
1 1 1   39   36   25 o   8.9140   2.2150   9.7410   3.1780   8.0870   3.0860 1.653000 4.430000 
1 1 1   39   36   26 o   7.8390   2.1880   8.0420   3.1130   7.6350   3.0740 0.4073000 4.375000 
1 1 1   39   37    0 o   9.3160   3.3340   9.3160   3.3340   9.3160   3.3340 0.000000 0.000000 
1 1 1   39   37    1 o   15.560   1.8110   16.100   2.4590   15.010   2.6600 1.097000 3.622000 
1 1 1   39   37    2 o   11.230   2.1950   12.810   2.9690   9.6560   3.2350 3.154000 4.391000 
1 1 1   39   37    3 o   35.300   0.8003   36.340   1.1180   34.270   1.1460 2.077000 1.601000 
1 1 1   39   37    4 o   19.040   1.4860   17.420   2.2770   20.660   1.9100 -3.240000 2.972000 
1 1 1   39   37    5 o   10.330   2.3230   11.220   3.2540   9.4460   3.3150 1.778000 4.645000 
1 1 1   39   37    6 o   24.660   1.1370   25.070   1.5800   24.240   1.6350 0.8270000 2.274000 
1 1 1   39   37    7 o   11.830   2.1810   12.330   3.0110   11.330   3.1560 0.9986000 4.362000 
1 1 1   39   37    8 o   9.6070   2.3410   10.480   3.3220   8.7330   3.3000 1.748000 4.683000 
1 1 1   39   37    9 o   18.170   1.4760   17.280   2.1830   19.070   1.9870 -1.789000 2.952000 
1 1 1   39   37   10 o   10.040   2.3590   11.060   3.2190   9.0140   3.4500 2.048000 4.719000 
1 1 1   39   37   11 o   9.3770   2.2400   6.9620   3.0290   11.790   3.3010 -4.830000 4.480000 
1 1 1   39   37   12 o   17.200   1.7910   17.440   2.2880   16.960   2.7550 0.4731000 3.581000 
1 1 1   39   37   13 o   13.760   2.2630   18.100   2.7870   9.4230   3.5670 8.680000 4.527000 
1 1 1   39   37   14 o   7.3400   2.0920   4.5470   2.2490   10.130   3.5270 -5.585000 4.183000 
1 1 1   39   37   15 o   8.5870   2.2660   7.7340   3.0910   9.4410   3.3130 -1.706000 4.532000 
1 1 1   39   37   16 o   9.4310   2.2480   9.9820   3.2220   8.8790   3.1370 1.103000 4.497000 
1 1 1   39   37   17 o   13.500   2.0870   10.650   3.3020   16.350   2.5540 -5.700000 4.174000 
1 1 1   39   37   18 o   16.250   1.7550   16.250   2.3980   16.260   2.5640 -0.1654000E-01 3.511000 
1 1 1   39   37   19 f   12.410   2.0270   10.390   3.1560   14.430   2.5460 -4.039000 4.055000 
1 1 1   39   37   20 o   7.6110   2.1490   6.3580   2.8340   8.8650   3.2310 -2.507000 4.298000 
1 1 1   39   37   21 o   12.430   2.0510   11.300   3.1490   13.550   2.6300 -2.250000 4.103000 
1 1 1   39   37   22 o   11.910   1.9780   14.830   2.3930   8.9930   3.1500 5.836000 3.957000 
1 1 1   39   37   23 o   8.2920   2.1980   7.5290   3.0690   9.0550   3.1460 -1.526000 4.395000 
1 1 1   39   37   24 o   9.7110   2.1560   8.1810   3.0590   11.240   3.0380 -3.061000 4.312000 
1 1 1   39   38    0 o   9.9250   3.3660   9.9250   3.3660   9.9250   3.3660 0.000000 0.000000 
1 1 1   39   38    1 f   8.0480   2.2450   8.8560   3.2830   7.2400   3.0630 1.616000 4.490000 
1 1 1   39   38    2 f   12.790   1.9850   12.180   2.9080   13.410   2.7030 -1.224000 3.970000 
1 1 1   39   38    3 o   18.030   1.4790   17.520   2.1480   18.540   2.0330 -1.029000 2.957000 
1 1 1   39   38    4 o   15.100   1.7880   13.900   2.7270   16.300   2.3140 -2.400000 3.576000 
1 1 1   39   38    5 o   15.190   1.9510   9.0820   3.2490   21.300   2.1610 -12.22000 3.902000 
1 1 1   39   38    6 o   17.250   1.7260   14.230   2.7090   20.270   2.1380 -6.045000 3.451000 
1 1 1   39   38    7 o   10.140   2.2160   8.3360   3.1800   11.950   3.0880 -3.616000 4.432000 
1 1 1   39   38    8 o   19.030   1.6010   16.420   2.5640   21.630   1.9190 -5.205000 3.202000 
1 1 1   39   38    9 o   9.7470   2.3700   10.990   3.3550   8.5000   3.3480 2.493000 4.740000 
1 1 1   39   38   10 o   6.0430   2.0100   6.6220   3.0260   5.4640   2.6460 1.158000 4.020000 
1 1 1   39   38   11 o   17.730   1.6180   16.850   2.1950   18.610   2.3780 -1.762000 3.237000 
1 1 1   39   38   12 o   10.400   2.4300   10.240   3.4230   10.560   3.4490 -0.3180000 4.860000 
1 1 1   39   38   13 o   17.570   1.4150   17.220   2.0280   17.910   1.9740 -0.6934000 2.830000 
1 1 1   39   38   14 o   11.720   2.1110   13.690   2.8640   9.7460   3.1030 3.943000 4.222000 
1 1 1   39   38   15 o   7.4550   2.0940   6.0130   2.7230   8.8960   3.1830 -2.883000 4.188000 
1 1 1   39   38   16 o   15.220   1.7340   16.130   2.2760   14.310   2.6180 1.821000 3.469000 
1 1 1   39   38   17 o   7.2790   2.0810   5.6280   2.6300   8.9300   3.2250 -3.303000 4.162000 
1 1 1   39   38   18 o   8.2900   2.0640   10.580   3.1080   5.9970   2.7170 4.586000 4.128000 
1 1 1   39   38   19 o   7.9140   1.9690   5.4940   2.5450   10.330   3.0050 -4.841000 3.937000 
1 1 1   39   38   20 o   6.8450   2.0260   5.9690   2.6920   7.7220   3.0290 -1.753000 4.052000 
1 1 1   39   38   21 o   10.060   2.1360   9.2310   3.0950   10.890   2.9440 -1.663000 4.272000 
1 1 1   39   38   22 o   7.4480   2.1400   8.3050   3.1580   6.5900   2.8890 1.715000 4.280000 
1 1 1   39   39    1 o   33.350   1.4450   33.350   1.4450   33.350   1.4450 0.000000 0.000000 
1 1 1   39   39    2 o   15.120   3.6500   15.120   3.6500   15.120   3.6500 0.000000 0.000000 
1 1 1   39   39    4 o   5.2430   2.5620   5.2430   2.5620   5.2430   2.5620 0.000000 0.000000 
1 1 1   39   39    5 o   8.7310   3.4400   8.7310   3.4400   8.7310   3.4400 0.000000 0.000000 
1 1 1   39   39    6 o   7.3150   3.1440   7.3150   3.1440   7.3150   3.1440 0.000000 0.000000 
1 1 1   39   39    7 o   23.190   1.9920   23.190   1.9920   23.190   1.9920 0.000000 0.000000 
1 1 1   39   39    8 o   9.4040   3.1500   9.4040   3.1500   9.4040   3.1500 0.000000 0.000000 
1 1 1   39   39    9 o   12.690   3.4150   12.690   3.4150   12.690   3.4150 0.000000 0.000000 
1 1 1   39   39   10 o   5.9930   2.7080   5.9930   2.7080   5.9930   2.7080 0.000000 0.000000 
1 1 1   39   39   11 o   11.740   3.0150   11.740   3.0150   11.740   3.0150 0.000000 0.000000 
1 1 1   39   39   12 o   6.9070   2.8800   6.9070   2.8800   6.9070   2.8800 0.000000 0.000000 
1 1 1   39   39   13 o   7.0730   2.9470   7.0730   2.9470   7.0730   2.9470 0.000000 0.000000 
1 1 1   39   39   14 o   17.500   2.1180   17.500   2.1180   17.500   2.1180 0.000000 0.000000 
1 1 1   39   39   15 o   11.620   2.9570   11.620   2.9570   11.620   2.9570 0.000000 0.000000 
1 1 1   39   39   16 o   6.6560   2.8570   6.6560   2.8570   6.6560   2.8570 0.000000 0.000000 
1 1 1   39   39   17 o   9.6310   3.1220   9.6310   3.1220   9.6310   3.1220 0.000000 0.000000 
1 1 1   39   39   18 o   9.8280   3.0960   9.8280   3.0960   9.8280   3.0960 0.000000 0.000000 
1 1 1   39   39   19 o   7.0260   2.9320   7.0260   2.9320   7.0260   2.9320 0.000000 0.000000 
1 1 1   39   39   20 o   10.410   3.0770   10.410   3.0770   10.410   3.0770 0.000000 0.000000 
1 1 1   40    0    0 o   38.320   1.6320   38.320   1.6320   38.320   1.6320 0.000000 0.000000 
1 1 1   40    0    1 o   4.6920   2.3140   4.6920   2.3140   4.6920   2.3140 0.000000 0.000000 
1 1 1   40    0    3 o   22.440   1.8530   22.440   1.8530   22.440   1.8530 0.000000 0.000000 
1 1 1   40    0    4 o   9.4910   3.2990   9.4910   3.2990   9.4910   3.2990 0.000000 0.000000 
1 1 1   40    0    5 o   23.720   1.9420   23.720   1.9420   23.720   1.9420 0.000000 0.000000 
1 1 1   40    0    6 o   50.890   0.8937   50.890   0.8937   50.890   0.8937 0.000000 0.000000 
1 1 1   40    0    7 o   61.040   0.8312   61.040   0.8312   61.040   0.8312 0.000000 0.000000 
1 1 1   40    0    8 o   47.160   0.9387   47.160   0.9387   47.160   0.9387 0.000000 0.000000 
1 1 1   40    0    9 o   56.610   0.8532   56.610   0.8532   56.610   0.8532 0.000000 0.000000 
1 1 1   40    0   10 o   64.910   0.7984   64.910   0.7984   64.910   0.7984 0.000000 0.000000 
1 1 1   40    0   11 o   26.160   1.5050   26.160   1.5050   26.160   1.5050 0.000000 0.000000 
1 1 1   40    0   12 o   58.710   0.8243   58.710   0.8243   58.710   0.8243 0.000000 0.000000 
1 1 1   40    0   13 o   44.290   0.9880   44.290   0.9880   44.290   0.9880 0.000000 0.000000 
1 1 1   40    0   14 o   16.260   2.4240   16.260   2.4240   16.260   2.4240 0.000000 0.000000 
1 1 1   40    0   15 o   13.550   2.8810   13.550   2.8810   13.550   2.8810 0.000000 0.000000 
1 1 1   40    0   16 o   19.370   2.0180   19.370   2.0180   19.370   2.0180 0.000000 0.000000 
1 1 1   40    0   17 o   51.850   0.8537   51.850   0.8537   51.850   0.8537 0.000000 0.000000 
1 1 1   40    0   18 o   61.850   0.7996   61.850   0.7996   61.850   0.7996 0.000000 0.000000 
1 1 1   40    0   19 o   39.750   1.0070   39.750   1.0070   39.750   1.0070 0.000000 0.000000 
1 1 1   40    0   20 o   6.9190   2.9980   6.9190   2.9980   6.9190   2.9980 0.000000 0.000000 
1 1 1   40    0   21 o   32.660   1.2850   32.660   1.2850   32.660   1.2850 0.000000 0.000000 
1 1 1   40    0   22 o   63.960   0.8169   63.960   0.8169   63.960   0.8169 0.000000 0.000000 
1 1 1   40    0   23 o   14.380   2.8540   14.380   2.8540   14.380   2.8540 0.000000 0.000000 
1 1 1   40    0   24 o   20.760   1.9560   20.760   1.9560   20.760   1.9560 0.000000 0.000000 
1 1 1   40    0   25 o   35.930   1.2040   35.930   1.2040   35.930   1.2040 0.000000 0.000000 
1 1 1   40    0   26 o   48.940   0.9204   48.940   0.9204   48.940   0.9204 0.000000 0.000000 
1 1 1   40    0   27 o   23.540   1.7440   23.540   1.7440   23.540   1.7440 0.000000 0.000000 
1 1 1   40    0   28 o   68.530   0.8117   68.530   0.8117   68.530   0.8117 0.000000 0.000000 
1 1 1   40    0   29 o   36.840   1.1940   36.840   1.1940   36.840   1.1940 0.000000 0.000000 
1 1 1   40    0   30 o   92.750   0.8183   92.750   0.8183   92.750   0.8183 0.000000 0.000000 
1 1 1   40    0   31 o   8.7570   3.3210   8.7570   3.3210   8.7570   3.3210 0.000000 0.000000 
1 1 1   40    0   32 o   26.690   1.5110   26.690   1.5110   26.690   1.5110 0.000000 0.000000 
1 1 1   40    0   33 o   11.830   3.2040   11.830   3.2040   11.830   3.2040 0.000000 0.000000 
1 1 1   40    0   34 o   47.200   0.9387   47.200   0.9387   47.200   0.9387 0.000000 0.000000 
1 1 1   40    0   35 o   13.110   3.0620   13.110   3.0620   13.110   3.0620 0.000000 0.000000 
1 1 1   40    0   36 o   6.1360   2.7810   6.1360   2.7810   6.1360   2.7810 0.000000 0.000000 
1 1 1   40    0   37 o   30.890   1.2780   30.890   1.2780   30.890   1.2780 0.000000 0.000000 
1 1 1   40    0   38 o   21.740   1.8380   21.740   1.8380   21.740   1.8380 0.000000 0.000000 
1 1 1   40    0   39 o   7.8690   3.1030   7.8690   3.1030   7.8690   3.1030 0.000000 0.000000 
1 1 1   40    0   40 o   7.8960   3.1040   7.8960   3.1040   7.8960   3.1040 0.000000 0.000000 
1 1 1   40    0   41 o   7.5550   3.0750   7.5550   3.0750   7.5550   3.0750 0.000000 0.000000 
1 1 1   40    0   42 f   7.7870   3.3170   7.7870   3.3170   7.7870   3.3170 0.000000 0.000000 
1 1 1   40    0   43 o   5.9670   2.8180   5.9670   2.8180   5.9670   2.8180 0.000000 0.000000 
1 1 1   40    0   44 o   19.410   1.9880   19.410   1.9880   19.410   1.9880 0.000000 0.000000 
1 1 1   40    0   45 o   13.480   2.7670   13.480   2.7670   13.480   2.7670 0.000000 0.000000 
1 1 1   40    0   46 o   8.1160   3.0770   8.1160   3.0770   8.1160   3.0770 0.000000 0.000000 
1 1 1   40    0   47 o   8.8070   3.1450   8.8070   3.1450   8.8070   3.1450 0.000000 0.000000 
1 1 1   40    1    0 o   6.8170   3.0020   6.8170   3.0020   6.8170   3.0020 0.000000 0.000000 
1 1 1   40    1    1 o   44.510   0.7129   44.300   1.0040   44.730   1.0130 -0.4324000 1.426000 
1 1 1   40    1    2 o   29.650   1.0010   30.840   1.3580   28.460   1.4710 2.381000 2.002000 
1 1 1   40    1    3 f   53.830   0.6278   54.000   0.8790   53.660   0.8965 0.3376000 1.256000 
1 1 1   40    1    4 o   6.9050   2.1340   6.5800   2.9590   7.2290   3.0750 -0.6488000 4.268000 
1 1 1   40    1    5 f   74.140   0.6430   73.260   0.9172   75.020   0.9013 -1.754000 1.286000 
1 1 1   40    1    6 o   45.970   0.7952   42.490   1.1940   49.460   1.0510 -6.969000 1.590000 
1 1 1   40    1    7 o   29.160   0.9863   29.420   1.3910   28.900   1.3980 0.5153000 1.973000 
1 1 1   40    1    8 o   69.620   0.6129   71.000   0.9374   68.250   0.7898 2.754000 1.226000 
1 1 1   40    1    9 o   49.480   0.6498   50.080   0.9156   48.890   0.9223 1.193000 1.300000 
1 1 1   40    1   10 o   42.800   0.7073   42.550   1.0160   43.060   0.9844 -0.5080000 1.415000 
1 1 1   40    1   11 o   23.360   1.2080   24.590   1.6030   22.130   1.8080 2.459000 2.416000 
1 1 1   40    1   12 o   48.320   0.6509   47.860   0.9140   48.770   0.9271 -0.9111000 1.302000 
1 1 1   40    1   13 o   30.660   0.9261   29.370   1.3470   31.950   1.2710 -2.577000 1.852000 
1 1 1   40    1   14 o   27.930   1.0130   29.210   1.4200   26.650   1.4440 2.560000 2.025000 
1 1 1   40    1   15 o   24.280   1.1550   26.010   1.5100   22.550   1.7490 3.458000 2.310000 
1 1 1   40    1   16 o   16.190   1.7880   14.930   2.7200   17.460   2.3210 -2.525000 3.576000 
1 1 1   40    1   17 o   8.9240   2.3020   8.1690   3.2270   9.6790   3.2830 -1.509000 4.604000 
1 1 1   40    1   18 o   22.460   1.2540   22.640   1.7520   22.270   1.7950 0.3632000 2.509000 
1 1 1   40    1   19 o   7.9930   2.2440   7.9410   3.1650   8.0450   3.1820 -0.1042000 4.488000 
1 1 1   40    1   20 o   53.120   0.6296   52.400   0.8948   53.850   0.8859 -1.447000 1.259000 
1 1 1   40    1   21 o   58.430   0.6015   58.390   0.8355   58.470   0.8655 -0.7843000E-01 1.203000 
1 1 1   40    1   22 o   39.730   0.7750   40.630   1.0820   38.840   1.1090 1.794000 1.550000 
1 1 1   40    1   23 o   40.010   0.7736   41.630   1.0880   38.380   1.1000 3.255000 1.547000 
1 1 1   40    1   24 o   11.640   2.2910   12.010   3.0970   11.280   3.3750 0.7331000 4.581000 
1 1 1   40    1   25 o   30.010   0.9598   29.170   1.4110   30.840   1.3010 -1.671000 1.920000 
1 1 1   40    1   26 o   46.610   0.6890   46.430   0.9955   46.790   0.9527 -0.3610000 1.378000 
1 1 1   40    1   27 o   25.800   1.1400   25.630   1.6270   25.960   1.5980 -0.3271000 2.280000 
1 1 1   40    1   28 f   83.070   0.5618   82.650   0.7903   83.490   0.7987 -0.8355000 1.124000 
1 1 1   40    1   29 o   31.160   0.9715   32.080   1.3190   30.230   1.4270 1.846000 1.943000 
1 1 1   40    1   30 o   52.130   0.6469   52.360   0.9121   51.900   0.9176 0.4610000 1.294000 
1 1 1   40    1   31 f   13.250   2.1900   9.7770   3.3750   16.710   2.7910 -6.937000 4.379000 
1 1 1   40    1   32 o   46.470   0.6726   46.640   0.9628   46.310   0.9395 0.3294000 1.345000 
1 1 1   40    1   33 o   9.4690   2.2770   7.9410   3.1770   11.000   3.2620 -3.055000 4.553000 
1 1 1   40    1   34 o   47.680   0.6521   47.670   0.9278   47.690   0.9166 -0.1730000E-01 1.304000 
1 1 1   40    1   35 o   13.890   2.0440   14.280   2.7870   13.490   2.9900 0.7883000 4.087000 
1 1 1   40    1   36 o   22.310   1.2420   24.200   1.5650   20.410   1.9300 3.796000 2.485000 
1 1 1   40    1   37 f   27.480   1.0750   25.200   1.6980   29.760   1.3190 -4.554000 2.150000 
1 1 1   40    1   38 f   37.230   0.7970   35.670   1.1470   38.790   1.1070 -3.117000 1.594000 
1 1 1   40    1   39 o   9.2250   2.2120   11.100   3.1940   7.3510   3.0620 3.747000 4.425000 
1 1 1   40    1   40 o   16.550   1.6190   17.380   2.1600   15.710   2.4130 1.662000 3.239000 
1 1 1   40    1   41 f   5.0660   1.7210   5.4190   2.5490   4.7130   2.3130 0.7066000 3.442000 
1 1 1   40    1   42 o   10.960   1.9360   6.3860   2.8650   15.530   2.6050 -9.148000 3.872000 
1 1 1   40    1   43 o   4.6360   1.6150   4.7710   2.3380   4.5010   2.2280 0.2700000 3.230000 
1 1 1   40    1   44 o   22.660   1.2450   23.730   1.6860   21.590   1.8310 2.144000 2.489000 
1 1 1   40    1   45 o   9.5280   2.2550   9.2570   3.1960   9.7990   3.1820 -0.5421000 4.510000 
1 1 1   40    1   46 o   10.180   2.2390   10.250   3.1820   10.120   3.1500 0.1300000 4.478000 
1 1 1   40    1   47 o   5.4450   1.8010   5.3500   2.5140   5.5410   2.5790 -0.1913000 3.602000 
1 1 1   40    2    0 o   13.340   3.0440   13.340   3.0440   13.340   3.0440 0.000000 0.000000 
1 1 1   40    2    1 o   97.110   0.5801   96.510   0.8214   97.700   0.8193 -1.184000 1.160000 
1 1 1   40    2    2 o   5.5910   1.8730   5.4570   2.5940   5.7240   2.7030 -0.2673000 3.746000 
1 1 1   40    2    3 o   15.380   1.9330   14.860   2.8540   15.900   2.6080 -1.039000 3.866000 
1 1 1   40    2    4 o   23.180   1.2830   21.540   1.9400   24.810   1.6790 -3.267000 2.566000 
1 1 1   40    2    5 o   75.120   0.7869   79.760   1.1030   70.480   1.1220 9.279000 1.574000 
1 1 1   40    2    6 o   69.350   0.7348   75.870   1.1140   62.830   0.9582 13.04000 1.470000 
1 1 1   40    2    7 o   5.9350   1.9370   6.7060   2.9630   5.1630   2.4960 1.543000 3.875000 
1 1 1   40    2    8 o   6.7420   2.0750   8.1090   3.2540   5.3750   2.5750 2.734000 4.149000 
1 1 1   40    2    9 o   43.680   0.8171   45.620   1.1300   41.730   1.1810 3.891000 1.634000 
1 1 1   40    2   10 o   53.150   0.6233   53.490   0.8817   52.820   0.8812 0.6728000 1.247000 
1 1 1   40    2   11 o   15.350   2.1690   17.730   2.6060   12.970   3.4690 4.760000 4.338000 
1 1 1   40    2   12 o   40.980   0.7299   42.650   0.9935   39.310   1.0700 3.339000 1.460000 
1 1 1   40    2   13 o   59.600   0.5708   59.510   0.8108   59.700   0.8038 -0.1979000 1.142000 
1 1 1   40    2   14 o   8.3090   2.2730   8.2860   3.2260   8.3320   3.2020 -0.4693000E-01 4.546000 
1 1 1   40    2   15 o   37.100   0.7878   38.270   1.0530   35.930   1.1720 2.348000 1.576000 
1 1 1   40    2   16 o   28.050   0.9852   28.830   1.4050   27.260   1.3810 1.568000 1.970000 
1 1 1   40    2   17 o   27.560   1.0170   26.800   1.5230   28.320   1.3480 -1.520000 2.034000 
1 1 1   40    2   18 o   39.660   0.7524   40.520   1.0640   38.800   1.0640 1.723000 1.505000 
1 1 1   40    2   19 o   45.170   0.6909   45.050   0.9777   45.290   0.9763 -0.2457000 1.382000 
1 1 1   40    2   20 o   48.090   0.6670   48.400   0.9519   47.790   0.9347 0.6145000 1.334000 
1 1 1   40    2   21 o   54.860   0.6210   54.420   0.8727   55.300   0.8837 -0.8822000 1.242000 
1 1 1   40    2   22 o   23.520   1.1810   24.560   1.5920   22.480   1.7450 2.078000 2.362000 
1 1 1   40    2   23 o   40.220   0.7680   40.200   1.0870   40.250   1.0860 -0.5438000E-01 1.536000 
1 1 1   40    2   24 o   18.500   1.5880   18.940   2.1480   18.060   2.3390 0.8747000 3.176000 
1 1 1   40    2   25 o   29.210   0.9899   29.240   1.3720   29.170   1.4280 0.6916000E-01 1.980000 
1 1 1   40    2   26 o   59.620   0.6017   59.120   0.8611   60.120   0.8407 -0.9939000 1.203000 
1 1 1   40    2   27 o   23.840   1.2440   24.070   1.7500   23.610   1.7690 0.4547000 2.489000 
1 1 1   40    2   28 o   97.580   0.5784   97.770   0.8231   97.390   0.8128 0.3875000 1.157000 
1 1 1   40    2   29 o   14.350   1.9930   11.570   3.1980   17.130   2.3800 -5.561000 3.986000 
1 1 1   40    2   30 o   60.620   0.6012   59.510   0.8488   61.720   0.8517 -2.208000 1.202000 
1 1 1   40    2   31 o   6.3540   2.0680   6.4260   2.8850   6.2820   2.9620 0.1433000 4.135000 
1 1 1   40    2   32 o   22.220   1.2600   23.670   1.6250   20.770   1.9250 2.901000 2.519000 
1 1 1   40    2   33 o   8.2840   2.2410   7.2190   3.0390   9.3490   3.2940 -2.130000 4.482000 
1 1 1   40    2   34 o   24.100   1.1530   23.750   1.6380   24.450   1.6230 -0.6993000 2.306000 
1 1 1   40    2   35 o   11.630   2.1290   14.610   2.6690   8.6500   3.3180 5.962000 4.258000 
1 1 1   40    2   36 o   39.800   0.7822   41.030   1.1300   38.570   1.0820 2.458000 1.564000 
1 1 1   40    2   37 o   14.460   1.9370   15.500   2.6110   13.420   2.8610 2.080000 3.873000 
1 1 1   40    2   38 o   18.720   1.6740   20.620   2.2060   16.820   2.5190 3.798000 3.348000 
1 1 1   40    2   39 o   19.090   1.5360   22.630   1.7310   15.540   2.5380 7.092000 3.072000 
1 1 1   40    2   40 o   8.6200   2.2550   7.8050   3.1020   9.4350   3.2730 -1.630000 4.509000 
1 1 1   40    2   41 o   16.700   1.6060   17.840   2.1050   15.560   2.4260 2.286000 3.212000 
1 1 1   40    2   42 o   13.970   1.9960   16.040   2.3990   11.910   3.1900 4.130000 3.991000 
1 1 1   40    2   43 o   11.060   2.2420   12.790   3.0220   9.3340   3.3130 3.460000 4.484000 
1 1 1   40    2   44 o   24.770   1.1530   25.580   1.5900   23.950   1.6690 1.634000 2.305000 
1 1 1   40    2   45 o   14.580   1.7970   15.580   2.4170   13.590   2.6590 1.982000 3.593000 
1 1 1   40    2   46 o   7.5720   2.0360   5.4680   2.5690   9.6750   3.1590 -4.207000 4.072000 
1 1 1   40    2   47 o   8.5790   2.0510   11.090   3.0670   6.0660   2.7240 5.026000 4.102000 
1 1 1   40    3    0 o   12.340   3.2040   12.340   3.2040   12.340   3.2040 0.000000 0.000000 
1 1 1   40    3    1 o   96.260   0.5739   96.510   0.8091   96.010   0.8141 0.5054000 1.148000 
1 1 1   40    3    2 o   28.540   1.0520   29.150   1.4540   27.930   1.5200 1.226000 2.104000 
1 1 1   40    3    3 f   47.540   0.7350   46.950   1.1380   48.130   0.9308 -1.183000 1.470000 
1 1 1   40    3    4 o   23.160   1.3810   25.010   1.6120   21.300   2.2440 3.706000 2.763000 
1 1 1   40    3    5 o   67.640   0.8101   71.550   1.1130   63.740   1.1770 7.811000 1.620000 
1 1 1   40    3    6 o   75.230   0.6444   75.860   0.9070   74.600   0.9156 1.257000 1.289000 
1 1 1   40    3    8 o   39.070   0.7705   38.080   1.0980   40.060   1.0810 -1.975000 1.541000 
1 1 1   40    3    9 o   28.380   1.0310   26.650   1.5400   30.100   1.3710 -3.454000 2.062000 
1 1 1   40    3   10 o   42.830   0.7262   41.870   1.0310   43.790   1.0230 -1.929000 1.452000 
1 1 1   40    3   11 o   11.460   2.2410   12.870   3.0490   10.050   3.2860 2.818000 4.483000 
1 1 1   40    3   12 o   15.350   1.8120   15.240   2.5620   15.460   2.5630 -0.2263000 3.624000 
1 1 1   40    3   13 o   54.150   0.6044   53.110   0.8575   55.190   0.8519 -2.082000 1.209000 
1 1 1   40    3   14 f   29.260   0.9773   28.180   1.4320   30.350   1.3300 -2.175000 1.955000 
1 1 1   40    3   15 o   52.900   0.6158   51.560   0.8706   54.240   0.8713 -2.678000 1.232000 
1 1 1   40    3   16 o   34.070   0.8310   35.170   1.1160   32.970   1.2310 2.200000 1.662000 
1 1 1   40    3   17 o   33.640   0.8492   33.130   1.1930   34.150   1.2090 -1.022000 1.698000 
1 1 1   40    3   18 o   57.860   0.5820   58.660   0.8114   57.070   0.8346 1.593000 1.164000 
1 1 1   40    3   19 o   26.800   1.0510   27.510   1.3800   26.090   1.5870 1.424000 2.103000 
1 1 1   40    3   20 o   34.750   0.8480   35.280   1.1980   34.220   1.2000 1.055000 1.696000 
1 1 1   40    3   21 o   34.070   0.8662   34.250   1.1910   33.880   1.2580 0.3636000 1.732000 
1 1 1   40    3   22 o   37.990   0.8004   38.940   1.1140   37.030   1.1500 1.908000 1.601000 
1 1 1   40    3   23 o   14.000   2.0300   16.030   2.4440   11.960   3.2420 4.070000 4.060000 
1 1 1   40    3   24 o   10.700   2.3660   11.190   3.3310   10.210   3.3600 0.9749000 4.731000 
1 1 1   40    3   25 o   61.020   0.5956   61.220   0.8327   60.820   0.8518 0.4064000 1.191000 
1 1 1   40    3   26 f   40.040   0.7737   39.620   1.0880   40.460   1.1000 -0.8323000 1.547000 
1 1 1   40    3   27 f   20.670   1.4270   18.660   2.2430   22.690   1.7640 -4.030000 2.854000 
1 1 1   40    3   28 o   97.750   0.5777   97.650   0.8159   97.840   0.8182 -0.1910000 1.155000 
1 1 1   40    3   29 o   17.280   1.6590   16.690   2.4220   17.880   2.2690 -1.187000 3.319000 
1 1 1   40    3   30 f   41.340   0.8069   41.570   1.1950   41.120   1.0840 0.4505000 1.614000 
1 1 1   40    3   31 o   16.870   1.9580   15.780   2.8850   17.960   2.6470 -2.183000 3.916000 
1 1 1   40    3   32 o   34.590   0.8492   34.370   1.1940   34.810   1.2080 -0.4454000 1.698000 
1 1 1   40    3   33 o   8.6100   2.2920   8.4060   3.2280   8.8140   3.2530 -0.4086000 4.583000 
1 1 1   40    3   34 o   23.160   1.2290   22.090   1.8050   24.230   1.6690 -2.137000 2.459000 
1 1 1   40    3   35 o   12.410   2.1790   14.540   2.8100   10.290   3.3310 4.254000 4.357000 
1 1 1   40    3   36 o   26.640   1.1060   28.830   1.5030   24.440   1.6230 4.385000 2.212000 
1 1 1   40    3   37 o   6.0530   1.9250   7.2610   3.0400   4.8450   2.3610 2.416000 3.849000 
1 1 1   40    3   38 o   11.270   2.3120   10.890   3.2820   11.660   3.2580 -0.7783000 4.625000 
1 1 1   40    3   39 o   34.430   0.8117   35.250   1.1380   33.610   1.1580 1.646000 1.623000 
1 1 1   40    3   40 o   31.880   0.8740   32.500   1.2200   31.250   1.2520 1.256000 1.748000 
1 1 1   40    3   41 o   8.6710   2.1010   6.1120   2.7780   11.230   3.1530 -5.119000 4.202000 
1 1 1   40    3   42 o   20.200   1.6520   18.970   2.4740   21.430   2.1910 -2.458000 3.305000 
1 1 1   40    3   43 o   11.870   2.2320   12.320   2.9990   11.420   3.3060 0.8965000 4.464000 
1 1 1   40    3   44 o   15.550   1.7940   15.370   2.5780   15.720   2.4950 -0.3461000 3.587000 
1 1 1   40    3   45 o   12.410   2.1140   13.110   2.9130   11.710   3.0640 1.404000 4.227000 
1 1 1   40    3   46 o   7.3330   2.0950   8.4520   3.1370   6.2150   2.7770 2.238000 4.189000 
1 1 1   40    3   47 o   16.580   1.5900   15.500   2.4240   17.660   2.0580 -2.162000 3.180000 
1 1 1   40    4    0 o   17.940   2.6230   17.940   2.6230   17.940   2.6230 0.000000 0.000000 
1 1 1   40    4    1 o   43.320   0.7934   41.930   1.0400   44.710   1.1980 -2.783000 1.587000 
1 1 1   40    4    2 o   52.790   0.7973   56.050   0.8906   49.530   1.3230 6.525000 1.595000 
1 1 1   40    4    3 o   28.030   1.6460   35.490   1.6830   20.570   2.8290 14.92000 3.292000 
1 1 1   40    4    4 o   37.470   0.9750   41.080   1.5330   33.860   1.2060 7.222000 1.950000 
1 1 1   40    4    5 o   20.690   1.3500   21.360   1.8290   20.020   1.9870 1.345000 2.700000 
1 1 1   40    4    6 o   69.420   0.5601   70.480   0.7936   68.360   0.7906 2.121000 1.120000 
1 1 1   40    4    7 o   21.390   1.3480   23.660   1.6730   19.120   2.1150 4.544000 2.697000 
1 1 1   40    4    8 o   12.850   2.1570   11.890   3.2190   13.820   2.8720 -1.924000 4.314000 
1 1 1   40    4    9 o   38.790   0.8129   38.830   1.0680   38.750   1.2260 0.7341000E-01 1.626000 
1 1 1   40    4   10 f   29.720   1.1130   31.230   1.5270   28.220   1.6190 3.011000 2.225000 
1 1 1   40    4   11 o   46.570   0.6672   46.000   0.9609   47.140   0.9260 -1.140000 1.334000 
1 1 1   40    4   12 f   40.600   0.7339   40.770   1.0350   40.420   1.0410 0.3469000 1.468000 
1 1 1   40    4   13 o   16.660   1.6720   15.730   2.4780   17.580   2.2440 -1.853000 3.343000 
1 1 1   40    4   14 o   32.320   0.8785   31.420   1.3000   33.220   1.1820 -1.794000 1.757000 
1 1 1   40    4   15 o   26.500   1.0790   25.710   1.6060   27.290   1.4400 -1.574000 2.157000 
1 1 1   40    4   16 o   16.840   1.7020   15.490   2.5710   18.190   2.2320 -2.700000 3.405000 
1 1 1   40    4   17 o   74.940   0.5486   74.980   0.7762   74.910   0.7755 0.6709000E-01 1.097000 
1 1 1   40    4   18 o   59.210   0.5873   59.510   0.8191   58.910   0.8418 0.5915000 1.175000 
1 1 1   40    4   19 o   43.270   0.7079   44.480   0.9499   42.060   1.0500 2.426000 1.416000 
1 1 1   40    4   20 o   19.000   1.4810   20.750   1.8280   17.250   2.3310 3.495000 2.962000 
1 1 1   40    4   21 o   8.2460   2.2870   7.4040   3.1130   9.0870   3.3500 -1.683000 4.573000 
1 1 1   40    4   22 o   34.180   0.8700   34.190   1.2280   34.170   1.2320 0.1805000E-01 1.740000 
1 1 1   40    4   23 o   32.550   0.8954   33.730   1.2140   31.360   1.3170 2.372000 1.791000 
1 1 1   40    4   24 o   11.460   2.2570   10.490   3.2300   12.440   3.1530 -1.949000 4.514000 
1 1 1   40    4   25 o   49.570   0.6629   48.810   0.9342   50.330   0.9407 -1.520000 1.326000 
1 1 1   40    4   26 o   61.820   0.5961   61.320   0.8496   62.320   0.8365 -0.9988000 1.192000 
1 1 1   40    4   27 o   24.770   1.1740   24.700   1.6580   24.850   1.6610 -0.1475000 2.347000 
1 1 1   40    4   28 o   46.410   0.6712   46.440   0.9478   46.380   0.9506 0.6150000E-01 1.342000 
1 1 1   40    4   29 o   30.500   0.9509   30.230   1.3400   30.760   1.3500 -0.5328000 1.902000 
1 1 1   40    4   30 o   46.110   0.7321   48.190   0.9436   44.030   1.1200 4.166000 1.464000 
1 1 1   40    4   31 o   26.690   1.2180   27.750   1.6460   25.620   1.7970 2.129000 2.436000 
1 1 1   40    4   32 o   58.050   0.5916   58.560   0.8357   57.550   0.8374 1.004000 1.183000 
1 1 1   40    4   33 o   10.500   2.2910   12.220   3.1740   8.7750   3.3050 3.446000 4.582000 
1 1 1   40    4   34 o   27.030   1.0200   26.930   1.4550   27.140   1.4300 -0.2163000 2.040000 
1 1 1   40    4   35 o   12.550   2.6140   12.410   3.3350   12.680   4.0260 -0.2756000 5.228000 
1 1 1   40    4   36 o   11.540   2.1360   8.9850   3.2070   14.090   2.8230 -5.108000 4.272000 
1 1 1   40    4   37 o   5.1140   1.7390   5.0460   2.4380   5.1830   2.4810 -0.1366000 3.479000 
1 1 1   40    4   38 o   15.460   2.1600   18.350   2.5590   12.560   3.4800 5.793000 4.320000 
1 1 1   40    4   39 o   42.220   0.7466   43.090   1.1160   41.360   0.9921 1.724000 1.493000 
1 1 1   40    4   40 o   10.140   2.2410   8.8260   3.2130   11.450   3.1260 -2.624000 4.483000 
1 1 1   40    4   41 o   9.4090   2.2650   8.8220   3.1480   9.9950   3.2580 -1.174000 4.531000 
1 1 1   40    4   42 o   16.210   1.9220   15.270   3.0180   17.150   2.3790 -1.879000 3.843000 
1 1 1   40    4   43 o   12.880   2.0960   9.8220   3.2590   15.930   2.6360 -6.108000 4.192000 
1 1 1   40    4   44 o   16.730   1.6420   15.690   2.4560   17.770   2.1790 -2.079000 3.283000 
1 1 1   40    4   45 o   10.580   2.1280   8.0970   3.1280   13.060   2.8870 -4.958000 4.256000 
1 1 1   40    4   46 o   27.100   0.9230   27.520   1.3750   26.680   1.2320 0.8427000 1.846000 
1 1 1   40    4   47 o   12.910   1.9370   13.040   2.8230   12.770   2.6530 0.2726000 3.874000 
1 1 1   40    5    0 o   23.320   1.8100   23.320   1.8100   23.320   1.8100 0.000000 0.000000 
1 1 1   40    5    1 o   23.680   1.8130   18.480   3.2030   28.870   1.7010 -10.39000 3.627000 
1 1 1   40    5    2 f   61.610   0.6277   61.210   0.9511   62.010   0.8195 -0.7993000 1.255000 
1 1 1   40    5    3 o   62.930   0.5912   63.560   0.8326   62.310   0.8395 1.251000 1.182000 
1 1 1   40    5    4 o   31.380   0.9525   32.510   1.2760   30.250   1.4150 2.254000 1.905000 
1 1 1   40    5    5 o   72.590   0.5668   72.520   0.8073   72.670   0.7958 -0.1503000 1.134000 
1 1 1   40    5    6 o   44.780   0.7124   46.070   0.9722   43.480   1.0420 2.591000 1.425000 
1 1 1   40    5    7 o   27.140   1.1690   28.020   1.5000   26.270   1.7940 1.755000 2.339000 
1 1 1   40    5    8 o   35.890   0.8363   35.620   1.1710   36.160   1.1940 -0.5364000 1.673000 
1 1 1   40    5    9 o   50.680   0.8359   49.040   1.3140   52.330   1.0330 -3.291000 1.672000 
1 1 1   40    5   10 o   6.8980   2.1290   7.3610   3.1110   6.4360   2.9060 0.9251000 4.257000 
1 1 1   40    5   11 o   48.010   0.6668   48.580   0.9283   47.430   0.9575 1.156000 1.334000 
1 1 1   40    5   12 o   40.420   0.7548   41.070   1.0680   39.770   1.0670 1.299000 1.510000 
1 1 1   40    5   13 o   31.750   0.8980   30.570   1.3360   32.940   1.2010 -2.374000 1.796000 
1 1 1   40    5   14 o   23.470   1.2060   24.360   1.6180   22.570   1.7880 1.792000 2.411000 
1 1 1   40    5   15 o   29.360   0.9733   31.060   1.2850   27.670   1.4620 3.398000 1.947000 
1 1 1   40    5   16 o   21.210   1.2930   20.940   1.8850   21.470   1.7710 -0.5334000 2.586000 
1 1 1   40    5   17 o   42.870   0.6904   43.760   0.9649   41.980   0.9878 1.783000 1.381000 
1 1 1   40    5   18 o   58.480   0.5810   57.990   0.8253   58.960   0.8180 -0.9647000 1.162000 
1 1 1   40    5   19 o   37.300   0.7782   37.490   1.0980   37.110   1.1030 0.3784000 1.556000 
1 1 1   40    5   20 o   21.640   1.3090   21.560   1.8110   21.710   1.8910 -0.1476000 2.618000 
1 1 1   40    5   21 o   16.980   1.6530   16.200   2.3450   17.770   2.3300 -1.561000 3.306000 
1 1 1   40    5   22 o   37.350   0.8161   37.470   1.1360   37.230   1.1720 0.2338000 1.632000 
1 1 1   40    5   23 o   38.190   0.7915   39.260   1.0700   37.110   1.1660 2.149000 1.583000 
1 1 1   40    5   24 o   42.650   0.7165   42.540   1.0290   42.760   0.9972 -0.2148000 1.433000 
1 1 1   40    5   25 o   29.590   0.9897   29.430   1.3840   29.750   1.4150 -0.3201000 1.979000 
1 1 1   40    5   26 o   63.900   0.5804   64.040   0.8119   63.760   0.8297 0.2771000 1.161000 
1 1 1   40    5   27 o   34.760   0.8669   35.050   1.2200   34.470   1.2320 0.5788000 1.734000 
1 1 1   40    5   28 o   27.090   1.0860   27.420   1.4860   26.760   1.5850 0.6570000 2.173000 
1 1 1   40    5   29 o   21.450   1.3280   22.920   1.7270   19.990   2.0180 2.935000 2.656000 
1 1 1   40    5   30 o   48.660   0.6652   47.570   0.9438   49.740   0.9377 -2.171000 1.330000 
1 1 1   40    5   31 o   18.120   1.6180   20.360   1.9220   15.890   2.6040 4.467000 3.237000 
1 1 1   40    5   32 o   50.480   0.6460   50.250   0.9099   50.720   0.9172 -0.4639000 1.292000 
1 1 1   40    5   33 o   15.510   1.8010   16.140   2.4210   14.880   2.6660 1.264000 3.601000 
1 1 1   40    5   34 o   30.640   0.9262   30.270   1.3010   31.010   1.3180 -0.7428000 1.852000 
1 1 1   40    5   35 o   22.310   1.6990   23.300   1.8990   21.320   2.8170 1.985000 3.397000 
1 1 1   40    5   36 o   13.120   2.0520   15.360   2.5150   10.890   3.2420 4.474000 4.103000 
1 1 1   40    5   37 o   5.9220   1.9380   6.0690   2.7890   5.7750   2.6910 0.2947000 3.876000 
1 1 1   40    5   38 o   29.950   1.0480   30.160   1.5990   29.740   1.3560 0.4144000 2.096000 
1 1 1   40    5   39 o   40.050   0.7326   40.690   1.0280   39.410   1.0440 1.280000 1.465000 
1 1 1   40    5   40 o   33.380   0.8490   33.430   1.2010   33.340   1.2000 0.9342000E-01 1.698000 
1 1 1   40    5   41 o   16.590   1.6150   16.160   2.3240   17.020   2.2440 -0.8565000 3.231000 
1 1 1   40    5   42 o   16.260   2.1120   14.510   3.1080   18.010   2.8600 -3.496000 4.224000 
1 1 1   40    5   43 o   11.280   2.1360   8.0750   3.1460   14.480   2.8900 -6.403000 4.272000 
1 1 1   40    5   44 o   7.2720   2.1350   7.2470   3.0500   7.2970   2.9880 -0.4918000E-01 4.270000 
1 1 1   40    5   45 o   13.350   1.9050   13.260   2.7950   13.450   2.5880 -0.1920000 3.809000 
1 1 1   40    5   46 o   16.880   1.4800   16.290   2.2870   17.470   1.8800 -1.180000 2.960000 
1 1 1   40    5   47 o   9.9910   2.2270   8.3100   3.1650   11.670   3.1330 -3.362000 4.453000 
1 1 1   40    6    0 o   53.840   1.0050   53.840   1.0050   53.840   1.0050 0.000000 0.000000 
1 1 1   40    6    1 o   45.740   0.8467   44.820   1.2230   46.660   1.1710 -1.839000 1.693000 
1 1 1   40    6    2 o   61.960   0.6602   61.770   0.9924   62.150   0.8710 -0.3813000 1.320000 
1 1 1   40    6    3 o   80.610   0.5603   80.140   0.7989   81.080   0.7859 -0.9389000 1.121000 
1 1 1   40    6    4 o   50.900   0.6530   51.000   0.9271   50.810   0.9199 0.1982000 1.306000 
1 1 1   40    6    5 o   78.640   0.5511   78.280   0.7790   79.000   0.7796 -0.7207000 1.102000 
1 1 1   40    6    6 o   7.9320   2.2100   9.5910   3.3600   6.2730   2.8720 3.319000 4.421000 
1 1 1   40    6    7 o   51.990   0.6289   51.590   0.8879   52.390   0.8907 -0.8019000 1.258000 
1 1 1   40    6    8 o   30.430   0.9564   29.700   1.3830   31.150   1.3210 -1.451000 1.913000 
1 1 1   40    6    9 o   43.040   0.7629   43.100   1.1320   42.980   1.0230 0.1241000 1.526000 
1 1 1   40    6   10 o   46.540   0.6706   46.890   0.9343   46.190   0.9622 0.7042000 1.341000 
1 1 1   40    6   11 o   15.610   1.8200   17.390   2.3020   13.820   2.8190 3.571000 3.639000 
1 1 1   40    6   12 o   54.380   0.5987   54.040   0.8528   54.720   0.8406 -0.6764000 1.197000 
1 1 1   40    6   13 o   21.200   1.3470   19.110   2.0520   23.300   1.7450 -4.189000 2.694000 
1 1 1   40    6   14 o   47.410   0.6671   47.750   0.9465   47.070   0.9404 0.6789000 1.334000 
1 1 1   40    6   15 o   43.110   0.6979   43.130   0.9895   43.090   0.9843 0.4068000E-01 1.396000 
1 1 1   40    6   16 o   39.100   0.7684   38.740   1.0990   39.450   1.0740 -0.7031000 1.537000 
1 1 1   40    6   17 o   29.380   0.9765   28.930   1.3900   29.840   1.3720 -0.9184000 1.953000 
1 1 1   40    6   18 o   23.650   1.1720   22.060   1.7600   25.240   1.5500 -3.181000 2.345000 
1 1 1   40    6   19 o   6.6310   2.0780   6.2610   2.8400   7.0010   3.0330 -0.7406000 4.155000 
1 1 1   40    6   20 o   42.980   0.7061   42.670   1.0230   43.290   0.9740 -0.6196000 1.412000 
1 1 1   40    6   21 o   9.7200   2.3520   8.7850   3.2850   10.650   3.3680 -1.870000 4.705000 
1 1 1   40    6   22 o   32.160   0.9064   32.000   1.2940   32.320   1.2690 -0.3220000 1.813000 
1 1 1   40    6   23 o   11.620   2.3110   11.960   3.1830   11.270   3.3510 0.6966000 4.622000 
1 1 1   40    6   24 f   42.970   0.7289   43.030   1.0100   42.910   1.0510 0.1137000 1.458000 
1 1 1   40    6   25 o   40.000   0.7641   39.940   1.0440   40.050   1.1160 -0.1168000 1.528000 
1 1 1   40    6   26 f   56.000   0.6200   56.310   0.8735   55.690   0.8800 0.6262000 1.240000 
1 1 1   40    6   27 o   48.650   0.6647   48.750   0.9227   48.540   0.9572 0.2097000 1.329000 
1 1 1   40    6   28 o   31.630   0.9319   31.770   1.3130   31.490   1.3230 0.2824000 1.864000 
1 1 1   40    6   29 o   8.1470   2.2970   8.0190   3.2330   8.2740   3.2630 -0.2553000 4.593000 
1 1 1   40    6   30 o   27.080   1.3370   28.130   1.6830   26.030   2.0780 2.101000 2.674000 
1 1 1   40    6   31 o   26.340   1.1230   25.640   1.6330   27.040   1.5440 -1.396000 2.247000 
1 1 1   40    6   32 o   54.510   0.6117   54.560   0.8653   54.450   0.8648 0.1138000 1.223000 
1 1 1   40    6   33 o   7.8570   2.2320   7.5030   3.1160   8.2110   3.1960 -0.7082000 4.464000 
1 1 1   40    6   34 o   7.2060   2.1570   7.2500   3.0630   7.1620   3.0360 0.8812000E-01 4.313000 
1 1 1   40    6   35 o   38.830   0.7770   38.000   1.1100   39.650   1.0880 -1.656000 1.554000 
1 1 1   40    6   36 o   38.530   0.7700   38.290   1.0610   38.770   1.1160 -0.4833000 1.540000 
1 1 1   40    6   37 o   12.470   2.1660   13.520   2.8920   11.420   3.2260 2.099000 4.333000 
1 1 1   40    6   38 o   48.340   0.7094   48.120   1.0680   48.570   0.9336 -0.4541000 1.419000 
1 1 1   40    6   39 o   36.200   0.7804   36.160   1.0840   36.250   1.1230 -0.9280000E-01 1.561000 
1 1 1   40    6   40 o   27.240   0.9945   27.210   1.4140   27.270   1.3990 -0.6301000E-01 1.989000 
1 1 1   40    6   41 o   13.070   2.0830   13.270   2.9700   12.880   2.9210 0.3915000 4.166000 
1 1 1   40    6   42 o   20.090   1.5550   21.720   1.8830   18.450   2.4740 3.269000 3.109000 
1 1 1   40    6   43 o   5.8920   1.9200   6.2890   2.8210   5.4940   2.6040 0.7958000 3.839000 
1 1 1   40    6   44 o   25.820   1.0190   24.960   1.5330   26.690   1.3410 -1.733000 2.037000 
1 1 1   40    6   45 o   7.2330   2.1220   7.6400   3.0580   6.8270   2.9420 0.8125000 4.243000 
1 1 1   40    6   46 o   25.640   1.0700   26.010   1.4460   25.260   1.5780 0.7488000 2.140000 
1 1 1   40    6   47 o   11.510   2.6650   8.7790   3.6560   14.240   3.8800 -5.457000 5.331000 
1 1 1   40    7    0 o   76.570   1.1500   76.570   1.1500   76.570   1.1500 0.000000 0.000000 
1 1 1   40    7    1 o   80.510   0.6116   81.860   0.9387   79.160   0.7841 2.691000 1.223000 
1 1 1   40    7    2 o   92.750   0.5736   92.390   0.8064   93.110   0.8159 -0.7167000 1.147000 
1 1 1   40    7    3 o   56.160   0.6315   56.100   0.8899   56.210   0.8962 -0.1131000 1.263000 
1 1 1   40    7    4 f   46.930   0.6918   47.470   0.9813   46.390   0.9756 1.080000 1.384000 
1 1 1   40    7    5 o   33.470   0.9106   33.970   1.2570   32.970   1.3180 1.002000 1.821000 
1 1 1   40    7    6 o   25.630   1.0980   26.360   1.5010   24.900   1.6030 1.461000 2.196000 
1 1 1   40    7    7 o   75.650   0.6088   75.430   0.9256   75.860   0.7912 -0.4219000 1.218000 
1 1 1   40    7    8 o   25.970   1.1050   27.110   1.5130   24.830   1.6110 2.283000 2.210000 
1 1 1   40    7    9 o   47.350   0.6852   47.910   0.9745   46.800   0.9634 1.111000 1.370000 
1 1 1   40    7   10 o   23.040   1.2780   22.220   1.8730   23.860   1.7400 -1.647000 2.557000 
1 1 1   40    7   11 o   30.470   0.9340   30.680   1.3140   30.270   1.3280 0.4086000 1.868000 
1 1 1   40    7   12 o   26.670   1.0770   27.450   1.4930   25.900   1.5540 1.541000 2.155000 
1 1 1   40    7   13 o   20.600   1.3130   21.440   1.8200   19.770   1.8920 1.668000 2.625000 
1 1 1   40    7   14 o   31.210   0.9010   30.990   1.3060   31.440   1.2420 -0.4534000 1.802000 
1 1 1   40    7   15 o   48.360   0.6651   48.590   0.9413   48.140   0.9399 0.4520000 1.330000 
1 1 1   40    7   16 o   32.330   0.8980   31.740   1.2800   32.910   1.2600 -1.170000 1.796000 
1 1 1   40    7   17 o   43.290   0.6733   43.380   0.9251   43.200   0.9785 0.1812000 1.347000 
1 1 1   40    7   18 o   47.350   0.6487   46.250   0.9023   48.450   0.9322 -2.197000 1.297000 
1 1 1   40    7   19 o   7.0150   2.0440   8.6900   3.2100   5.3400   2.5330 3.350000 4.089000 
1 1 1   40    7   20 o   26.280   1.0640   26.880   1.4740   25.670   1.5340 1.209000 2.127000 
1 1 1   40    7   21 o   18.890   1.5160   19.510   2.0590   18.260   2.2260 1.244000 3.033000 
1 1 1   40    7   22 o   34.290   0.8856   34.750   1.2490   33.820   1.2560 0.9260000 1.771000 
1 1 1   40    7   23 o   32.990   0.8807   33.620   1.1820   32.370   1.3060 1.254000 1.761000 
1 1 1   40    7   24 o   59.910   0.6016   60.100   0.8543   59.730   0.8472 0.3709000 1.203000 
1 1 1   40    7   25 o   23.380   1.2410   22.850   1.7690   23.920   1.7410 -1.071000 2.483000 
1 1 1   40    7   26 o   58.060   0.6029   57.540   0.8361   58.580   0.8688 -1.047000 1.206000 
1 1 1   40    7   27 o   57.300   0.6212   57.460   0.8812   57.140   0.8757 0.3244000 1.242000 
1 1 1   40    7   28 o   36.880   0.8187   36.440   1.1680   37.330   1.1470 -0.8878000 1.637000 
1 1 1   40    7   29 o   37.860   0.8085   38.130   1.1310   37.590   1.1560 0.5411000 1.617000 
1 1 1   40    7   30 o   31.550   0.9506   30.770   1.3800   32.330   1.3080 -1.558000 1.901000 
1 1 1   40    7   31 o   35.380   0.8333   35.230   1.1710   35.540   1.1860 -0.3070000 1.667000 
1 1 1   40    7   32 o   18.950   1.4870   19.910   1.9660   17.990   2.2330 1.916000 2.975000 
1 1 1   40    7   33 o   33.110   0.8823   32.280   1.2590   33.930   1.2360 -1.651000 1.765000 
1 1 1   40    7   34 o   18.710   1.4830   19.040   2.0100   18.370   2.1810 0.6695000 2.966000 
1 1 1   40    7   35 o   32.300   0.8900   32.280   1.2350   32.320   1.2820 -0.4305000E-01 1.780000 
1 1 1   40    7   36 f   53.840   0.6125   53.570   0.8458   54.110   0.8862 -0.5395000 1.225000 
1 1 1   40    7   37 o   21.480   1.2700   21.790   1.7690   21.170   1.8240 0.6197000 2.541000 
1 1 1   40    7   38 o   32.200   1.0150   31.090   1.5000   33.300   1.3670 -2.206000 2.030000 
1 1 1   40    7   39 o   27.470   0.9874   26.950   1.3940   27.990   1.3990 -1.038000 1.975000 
1 1 1   40    7   40 o   17.750   1.4290   17.140   2.1960   18.360   1.8300 -1.218000 2.858000 
1 1 1   40    7   41 o   9.1760   2.1350   11.700   3.1610   6.6530   2.8710 5.046000 4.270000 
1 1 1   40    7   42 o   17.080   1.7150   17.270   2.3160   16.900   2.5290 0.3657000 3.430000 
1 1 1   40    7   43 o   7.0440   2.1210   8.1190   3.1860   5.9690   2.8000 2.151000 4.242000 
1 1 1   40    7   44 o   14.910   1.8640   14.920   2.6170   14.900   2.6540 0.1695000E-01 3.727000 
1 1 1   40    7   45 o   8.0330   2.2140   8.4000   3.1390   7.6660   3.1250 0.7343000 4.429000 
1 1 1   40    7   46 o   29.730   0.9278   29.240   1.2880   30.210   1.3360 -0.9697000 1.856000 
1 1 1   40    8    0 o   70.620   0.7946   70.620   0.7946   70.620   0.7946 0.000000 0.000000 
1 1 1   40    8    1 o   78.830   0.5701   77.900   0.7956   79.760   0.8169 -1.860000 1.140000 
1 1 1   40    8    2 o  101.800   0.5941  103.400   0.8528  100.100   0.8274 3.260000 1.188000 
1 1 1   40    8    3 o   35.300   0.9312   35.930   1.2130   34.680   1.4130 1.252000 1.862000 
1 1 1   40    8    4 o   89.100   0.5702   90.180   0.8159   88.020   0.7969 2.163000 1.140000 
1 1 1   40    8    5 o   71.980   0.5984   72.400   0.7853   71.560   0.9032 0.8380000 1.197000 
1 1 1   40    8    6 o   68.740   0.6099   69.590   0.9195   67.880   0.8016 1.711000 1.220000 
1 1 1   40    8    7 o   54.230   0.6144   54.350   0.8503   54.120   0.8871 0.2290000 1.229000 
1 1 1   40    8    8 o   12.190   2.1670   14.080   2.8150   10.310   3.2970 3.770000 4.335000 
1 1 1   40    8    9 o   7.2420   2.1510   7.8110   3.1490   6.6730   2.9310 1.138000 4.302000 
1 1 1   40    8   10 o   17.720   1.5680   18.380   2.1050   17.060   2.3260 1.321000 3.137000 
1 1 1   40    8   11 o   39.190   0.7584   40.010   1.0960   38.360   1.0480 1.646000 1.517000 
1 1 1   40    8   12 o   17.590   1.6700   19.020   2.1710   16.160   2.5370 2.867000 3.339000 
1 1 1   40    8   13 o   6.3250   2.0130   5.6670   2.6560   6.9830   3.0250 -1.316000 4.025000 
1 1 1   40    8   14 f   26.530   1.0800   25.730   1.5540   27.330   1.5000 -1.596000 2.159000 
1 1 1   40    8   15 o   30.520   0.9332   30.390   1.3350   30.660   1.3040 -0.2768000 1.866000 
1 1 1   40    8   16 o   38.600   0.7847   38.950   1.1200   38.260   1.0990 0.6930000 1.569000 
1 1 1   40    8   17 o   30.310   0.9622   28.440   1.4480   32.170   1.2680 -3.734000 1.924000 
1 1 1   40    8   18 o   15.970   1.7700   18.120   2.1510   13.810   2.8130 4.304000 3.541000 
1 1 1   40    8   19 o   26.760   1.0680   27.170   1.4740   26.350   1.5470 0.8237000 2.136000 
1 1 1   40    8   20 o   15.800   1.7430   16.890   2.2260   14.710   2.6830 2.174000 3.486000 
1 1 1   40    8   21 o   26.770   1.1050   25.810   1.5970   27.720   1.5260 -1.908000 2.210000 
1 1 1   40    8   22 o   13.490   2.0770   11.940   3.1310   15.030   2.7300 -3.089000 4.154000 
1 1 1   40    8   23 o   16.960   1.7440   18.270   2.2060   15.660   2.7010 2.609000 3.487000 
1 1 1   40    8   24 o   22.920   1.2570   22.770   1.7600   23.080   1.7960 -0.3121000 2.514000 
1 1 1   40    8   25 o   11.860   2.3520   11.910   3.3180   11.810   3.3350 0.9811000E-01 4.705000 
1 1 1   40    8   26 o   41.610   0.7609   42.560   1.0650   40.660   1.0870 1.902000 1.522000 
1 1 1   40    8   27 o   32.850   0.9193   32.690   1.3090   33.000   1.2910 -0.3081000 1.839000 
1 1 1   40    8   28 o   26.540   1.0840   26.760   1.5100   26.320   1.5550 0.4461000 2.167000 
1 1 1   40    8   29 o   73.610   0.6086   73.600   0.7985   73.620   0.9186 -0.2036000E-01 1.217000 
1 1 1   40    8   30 o   12.160   2.1500   8.0860   3.2190   16.230   2.8500 -8.144000 4.300000 
1 1 1   40    8   31 o   36.280   0.8359   36.820   1.1530   35.750   1.2110 1.071000 1.672000 
1 1 1   40    8   32 o   34.810   0.8490   35.160   1.1590   34.450   1.2410 0.7157000 1.698000 
1 1 1   40    8   33 o   43.240   0.7080   43.360   0.9766   43.130   1.0250 0.2287000 1.416000 
1 1 1   40    8   34 o   10.960   2.4030   9.7690   3.2900   12.140   3.5030 -2.375000 4.806000 
1 1 1   40    8   35 o   28.390   1.1140   29.110   1.5260   27.670   1.6230 1.438000 2.228000 
1 1 1   40    8   36 o   34.210   0.8300   33.390   1.1900   35.030   1.1570 -1.640000 1.660000 
1 1 1   40    8   37 o   19.790   1.4440   16.700   2.4370   22.880   1.5500 -6.177000 2.888000 
1 1 1   40    8   38 o   5.1730   1.7410   5.4320   2.5490   4.9150   2.3720 0.5171000 3.482000 
1 1 1   40    8   39 o   21.790   1.1290   21.770   1.6730   21.800   1.5150 -0.3172000E-01 2.257000 
1 1 1   40    8   40 o   24.910   1.0840   25.300   1.4910   24.520   1.5740 0.7734000 2.168000 
1 1 1   40    8   41 o   12.260   2.2300   14.100   2.9440   10.430   3.3510 3.673000 4.460000 
1 1 1   40    8   42 o   14.790   1.9680   15.390   2.6850   14.190   2.8770 1.199000 3.936000 
1 1 1   40    8   43 o   8.9930   2.3390   8.6760   3.2090   9.3110   3.4050 -0.6352000 4.679000 
1 1 1   40    8   44 o   12.810   2.1000   12.610   2.9560   13.000   2.9850 -0.3870000 4.201000 
1 1 1   40    8   45 o   14.190   1.9040   15.650   2.3250   12.730   3.0150 2.919000 3.808000 
1 1 1   40    8   46 o   8.2050   2.1480   9.9460   3.1900   6.4630   2.8780 3.483000 4.296000 
1 1 1   40    9    0 o   66.520   0.8332   66.520   0.8332   66.520   0.8332 0.000000 0.000000 
1 1 1   40    9    1 o   33.490   0.9167   31.220   1.3630   35.760   1.2260 -4.540000 1.833000 
1 1 1   40    9    2 o   86.890   0.6221   86.260   0.8170   87.510   0.9384 -1.245000 1.244000 
1 1 1   40    9    3 f   26.650   1.2790   25.740   1.9090   27.550   1.7030 -1.801000 2.558000 
1 1 1   40    9    4 o   86.200   0.6526   86.710   0.9060   85.690   0.9396 1.021000 1.305000 
1 1 1   40    9    5 o   54.990   0.7098   55.350   0.9935   54.620   1.0140 0.7301000 1.420000 
1 1 1   40    9    6 o   64.380   0.5881   64.010   0.8242   64.750   0.8392 -0.7386000 1.176000 
1 1 1   40    9    7 f   50.810   0.6463   51.120   0.9266   50.500   0.9012 0.6160000 1.293000 
1 1 1   40    9    8 o   22.860   1.2850   22.080   1.8770   23.630   1.7540 -1.555000 2.569000 
1 1 1   40    9    9 o   42.880   0.7107   43.020   1.0020   42.750   1.0090 0.2700000 1.421000 
1 1 1   40    9   10 o   52.840   0.6372   53.280   0.9115   52.390   0.8906 0.8873000 1.274000 
1 1 1   40    9   11 o   38.900   0.7762   39.280   1.0850   38.520   1.1110 0.7610000 1.552000 
1 1 1   40    9   12 o   34.970   0.8289   34.440   1.1580   35.490   1.1870 -1.047000 1.658000 
1 1 1   40    9   13 o   23.820   1.1870   23.280   1.7350   24.360   1.6190 -1.078000 2.373000 
1 1 1   40    9   14 o   42.550   0.7223   42.550   1.0480   42.550   0.9941 -0.8106000E-02 1.445000 
1 1 1   40    9   15 o   38.210   0.7903   38.770   1.1400   37.650   1.0950 1.118000 1.581000 
1 1 1   40    9   16 o   34.550   0.8545   34.660   1.1930   34.440   1.2230 0.2194000 1.709000 
1 1 1   40    9   17 o   35.400   0.8459   34.530   1.2250   36.280   1.1670 -1.755000 1.692000 
1 1 1   40    9   18 o   42.030   0.7362   40.660   1.0750   43.410   1.0060 -2.750000 1.472000 
1 1 1   40    9   19 o   21.540   1.2860   20.980   1.8930   22.100   1.7420 -1.124000 2.572000 
1 1 1   40    9   20 o   27.660   1.0250   28.650   1.4260   26.680   1.4740 1.973000 2.051000 
1 1 1   40    9   21 o   37.830   0.7932   36.750   1.1370   38.900   1.1060 -2.150000 1.586000 
1 1 1   40    9   22 o   38.380   0.7917   37.860   1.1130   38.900   1.1260 -1.044000 1.583000 
1 1 1   40    9   23 o   62.250   0.5930   62.820   0.8370   61.670   0.8403 1.150000 1.186000 
1 1 1   40    9   24 o   49.280   0.6512   48.580   0.9196   49.970   0.9224 -1.388000 1.302000 
1 1 1   40    9   25 o   29.200   1.0190   28.530   1.4480   29.860   1.4350 -1.328000 2.038000 
1 1 1   40    9   26 o   24.630   1.1970   24.790   1.6940   24.460   1.6920 0.3264000 2.395000 
1 1 1   40    9   27 o   21.050   1.3280   19.250   1.9810   22.840   1.7690 -3.582000 2.656000 
1 1 1   40    9   28 o   6.4530   2.0540   6.3910   2.8760   6.5160   2.9330 -0.1255000 4.108000 
1 1 1   40    9   29 o   70.850   0.5701   70.300   0.8020   71.390   0.8103 -1.091000 1.140000 
1 1 1   40    9   30 o   38.740   0.7647   39.600   1.0580   37.870   1.1050 1.733000 1.529000 
1 1 1   40    9   31 o   19.020   1.4660   19.220   2.0710   18.820   2.0740 0.3942000 2.931000 
1 1 1   40    9   32 o   45.440   0.6773   45.140   0.9549   45.730   0.9607 -0.5896000 1.355000 
1 1 1   40    9   33 o   29.780   0.9470   30.200   1.3220   29.370   1.3570 0.8316000 1.894000 
1 1 1   40    9   34 o   28.460   1.1100   29.580   1.4970   27.350   1.6390 2.224000 2.219000 
1 1 1   40    9   35 o   39.040   0.7092   40.140   1.0300   37.940   0.9752 2.203000 1.418000 
1 1 1   40    9   36 o   6.7860   2.0650   6.4740   2.8580   7.0980   2.9800 -0.6245000 4.129000 
1 1 1   40    9   37 f   15.440   2.2220   18.150   2.6100   12.730   3.5980 5.421000 4.445000 
1 1 1   40    9   38 o   26.650   1.1000   27.640   1.4910   25.650   1.6170 1.991000 2.199000 
1 1 1   40    9   39 o   15.720   1.7460   14.370   2.5940   17.070   2.3380 -2.697000 3.492000 
1 1 1   40    9   40 o   17.830   1.5350   18.740   2.0230   16.920   2.3100 1.815000 3.071000 
1 1 1   40    9   41 o   17.340   1.7440   20.470   2.0740   14.210   2.8050 6.257000 3.488000 
1 1 1   40    9   42 o   24.180   1.2920   24.580   1.6620   23.790   1.9790 0.7828000 2.585000 
1 1 1   40    9   43 o   25.860   1.0880   25.180   1.5350   26.530   1.5430 -1.347000 2.176000 
1 1 1   40    9   44 o   10.180   2.2230   11.960   3.0350   8.4050   3.2480 3.555000 4.445000 
1 1 1   40    9   45 o   15.890   1.6570   14.090   2.5370   17.690   2.1320 -3.596000 3.314000 
1 1 1   40    9   46 o   6.6590   2.0990   6.6770   3.0130   6.6420   2.9220 0.3545000E-01 4.197000 
1 1 1   40   10    0 o   20.050   2.1510   20.050   2.1510   20.050   2.1510 0.000000 0.000000 
1 1 1   40   10    1 o   27.190   1.1050   28.700   1.5260   25.670   1.5980 3.030000 2.210000 
1 1 1   40   10    2 o   97.810   0.5789   98.480   0.8220   97.140   0.8155 1.335000 1.158000 
1 1 1   40   10    3 o   64.470   0.5942   64.050   0.8383   64.880   0.8424 -0.8246000 1.188000 
1 1 1   40   10    4 o   64.750   0.5880   65.940   0.8245   63.560   0.8386 2.377000 1.176000 
1 1 1   40   10    5 o   49.620   0.7340   49.030   0.9571   50.220   1.1130 -1.195000 1.468000 
1 1 1   40   10    6 o   91.260   0.5646   91.220   0.8101   91.300   0.7868 -0.7393000E-01 1.129000 
1 1 1   40   10    7 o   30.200   0.9730   31.030   1.3600   29.380   1.3920 1.654000 1.946000 
1 1 1   40   10    8 o   7.4130   2.1490   8.7710   3.2820   6.0550   2.7760 2.716000 4.299000 
1 1 1   40   10    9 o   29.010   1.0110   28.770   1.4720   29.250   1.3860 -0.4785000 2.022000 
1 1 1   40   10   10 o   60.150   0.5968   59.970   0.8455   60.340   0.8424 -0.3709000 1.194000 
1 1 1   40   10   11 o   22.960   1.2650   24.460   1.6420   21.450   1.9240 3.015000 2.529000 
1 1 1   40   10   12 o   51.620   0.6314   52.270   0.8938   50.970   0.8922 1.299000 1.263000 
1 1 1   40   10   13 o   19.580   1.4640   18.840   2.1390   20.320   1.9990 -1.476000 2.927000 
1 1 1   40   10   14 o   62.350   0.5854   63.400   0.8393   61.290   0.8164 2.111000 1.171000 
1 1 1   40   10   15 o   67.190   0.5777   67.330   0.8117   67.060   0.8224 0.2663000 1.155000 
1 1 1   40   10   16 o   53.700   0.6262   54.620   0.8635   52.780   0.9071 1.840000 1.252000 
1 1 1   40   10   17 o   21.060   1.3410   20.220   1.9810   21.900   1.8080 -1.686000 2.682000 
1 1 1   40   10   18 o   55.760   0.6118   54.930   0.8664   56.600   0.8640 -1.667000 1.224000 
1 1 1   40   10   19 o   14.580   1.9450   14.740   2.6620   14.420   2.8370 0.3174000 3.890000 
1 1 1   40   10   20 o   54.700   0.6158   53.890   0.8689   55.520   0.8729 -1.623000 1.232000 
1 1 1   40   10   21 o   34.830   0.8538   35.690   1.1520   33.960   1.2610 1.726000 1.708000 
1 1 1   40   10   22 o   29.210   0.9940   28.320   1.4550   30.090   1.3540 -1.771000 1.988000 
1 1 1   40   10   23 o   55.240   0.6039   55.720   0.8448   54.770   0.8633 0.9441000 1.208000 
1 1 1   40   10   24 o   41.040   0.8302   39.800   1.2880   42.280   1.0480 -2.482000 1.660000 
1 1 1   40   10   25 o   34.260   0.8866   34.380   1.2530   34.140   1.2550 0.2404000 1.773000 
1 1 1   40   10   26 o   6.9240   2.0670   8.2030   3.1610   5.6450   2.6650 2.558000 4.135000 
1 1 1   40   10   27 o   42.850   0.7386   43.230   1.0120   42.460   1.0760 0.7641000 1.477000 
1 1 1   40   10   28 o   26.210   1.0960   25.430   1.5730   26.990   1.5260 -1.557000 2.192000 
1 1 1   40   10   29 o   44.090   0.7084   43.850   1.0010   44.330   1.0030 -0.4805000 1.417000 
1 1 1   40   10   30 o   45.170   0.6822   45.610   0.9543   44.730   0.9752 0.8779000 1.364000 
1 1 1   40   10   31 o   10.970   2.2280   9.2920   3.2200   12.650   3.0820 -3.362000 4.457000 
1 1 1   40   10   32 o   19.610   1.3100   20.050   1.8580   19.160   1.8460 0.8876000 2.619000 
1 1 1   40   10   33 o   8.5850   2.2530   8.1590   3.2100   9.0100   3.1620 -0.8506000 4.506000 
1 1 1   40   10   34 o   7.2300   2.1090   6.2760   2.8460   8.1830   3.1130 -1.907000 4.218000 
1 1 1   40   10   35 o   40.960   0.7379   40.870   1.0350   41.040   1.0520 -0.1722000 1.476000 
1 1 1   40   10   36 o   6.6270   2.0570   5.2980   2.5040   7.9560   3.2650 -2.658000 4.115000 
1 1 1   40   10   37 o   10.830   2.1180   7.7530   3.1400   13.900   2.8430 -6.152000 4.236000 
1 1 1   40   10   38 o   7.6380   2.1700   8.1830   3.1090   7.0940   3.0280 1.089000 4.340000 
1 1 1   40   10   39 o   12.050   2.1480   13.140   2.8360   10.960   3.2270 2.184000 4.296000 
1 1 1   40   10   40 o   9.8480   2.1240   7.5090   3.0920   12.190   2.9140 -4.678000 4.248000 
1 1 1   40   10   41 o   8.5490   2.3910   8.7520   3.4070   8.3460   3.3540 0.4067000 4.781000 
1 1 1   40   10   42 o   14.200   2.0000   17.800   2.2510   10.600   3.3070 7.206000 4.001000 
1 1 1   40   10   43 o   27.820   1.1790   26.320   1.8890   29.320   1.4110 -3.007000 2.358000 
1 1 1   40   10   44 o   10.060   2.3170   12.430   3.4500   7.6810   3.0950 4.749000 4.635000 
1 1 1   40   10   45 o   9.3040   2.3770   10.630   3.5120   7.9730   3.2050 2.662000 4.755000 
1 1 1   40   10   46 o   15.090   2.0270   14.880   3.1280   15.290   2.5780 -0.4153000 4.053000 
1 1 1   40   11    0 o   24.080   1.7150   24.080   1.7150   24.080   1.7150 0.000000 0.000000 
1 1 1   40   11    1 o   29.990   0.9796   30.070   1.3910   29.900   1.3800 0.1630000 1.959000 
1 1 1   40   11    2 o   60.090   0.6043   59.740   0.8593   60.440   0.8499 -0.7009000 1.209000 
1 1 1   40   11    3 o   69.340   0.5763   69.710   0.8137   68.970   0.8164 0.7364000 1.153000 
1 1 1   40   11    4 o   72.740   0.5640   73.190   0.8129   72.290   0.7821 0.8930000 1.128000 
1 1 1   40   11    5 o   40.990   0.7617   41.890   1.0450   40.090   1.1080 1.801000 1.523000 
1 1 1   40   11    6 o   51.190   0.6432   50.660   0.9435   51.710   0.8744 -1.051000 1.286000 
1 1 1   40   11    7 o   28.560   1.0170   28.210   1.4580   28.910   1.4170 -0.6942000 2.033000 
1 1 1   40   11    8 o   61.130   0.5852   62.170   0.8480   60.100   0.8068 2.067000 1.170000 
1 1 1   40   11    9 o   57.640   0.6039   58.760   0.8460   56.520   0.8621 2.239000 1.208000 
1 1 1   40   11   10 o   54.210   0.6135   54.440   0.8645   53.980   0.8706 0.4563000 1.227000 
1 1 1   40   11   11 o   29.570   0.9769   30.250   1.3850   28.880   1.3780 1.364000 1.954000 
1 1 1   40   11   12 o   20.260   1.4740   21.250   1.9960   19.260   2.1700 1.989000 2.948000 
1 1 1   40   11   13 o   36.230   0.8273   35.960   1.1610   36.510   1.1790 -0.5544000 1.655000 
1 1 1   40   11   14 o   15.630   1.8470   14.470   2.7400   16.790   2.4770 -2.320000 3.694000 
1 1 1   40   11   15 o   70.840   0.5574   71.290   0.7929   70.380   0.7837 0.9082000 1.115000 
1 1 1   40   11   16 o   27.890   1.0500   27.690   1.4690   28.090   1.5020 -0.3936000 2.101000 
1 1 1   40   11   17 o   27.950   1.0110   27.060   1.4530   28.850   1.4050 -1.791000 2.021000 
1 1 1   40   11   18 o   22.630   1.2560   23.610   1.7850   21.660   1.7670 1.954000 2.512000 
1 1 1   40   11   19 o   32.570   0.8917   32.960   1.1890   32.170   1.3300 0.7877000 1.783000 
1 1 1   40   11   20 o   55.530   0.6047   55.230   0.8550   55.840   0.8555 -0.6113000 1.209000 
1 1 1   40   11   21 o   39.260   0.7771   38.390   1.0610   40.140   1.1360 -1.752000 1.554000 
1 1 1   40   11   22 o   27.500   1.0420   26.690   1.5090   28.320   1.4370 -1.631000 2.084000 
1 1 1   40   11   23 f   29.110   1.0120   28.750   1.4220   29.480   1.4390 -0.7325000 2.023000 
1 1 1   40   11   24 o   38.620   0.7936   38.320   1.1330   38.920   1.1120 -0.5940000 1.587000 
1 1 1   40   11   25 o   28.350   1.0210   28.500   1.4460   28.210   1.4410 0.2918000 2.041000 
1 1 1   40   11   26 o   33.240   0.8939   32.770   1.2560   33.720   1.2730 -0.9484000 1.788000 
1 1 1   40   11   27 o   37.820   0.8006   36.780   1.1240   38.860   1.1400 -2.080000 1.601000 
1 1 1   40   11   28 o   36.390   0.8954   36.010   1.1710   36.760   1.3550 -0.7415000 1.791000 
1 1 1   40   11   29 o   33.300   0.8320   32.760   1.2400   33.830   1.1090 -1.071000 1.664000 
1 1 1   40   11   30 o   37.030   0.7612   38.260   1.0860   35.790   1.0670 2.463000 1.522000 
1 1 1   40   11   31 o   13.430   1.9110   15.420   2.4300   11.440   2.9500 3.974000 3.822000 
1 1 1   40   11   32 o   11.780   2.2540   11.790   3.0860   11.770   3.2870 0.2417000E-01 4.509000 
1 1 1   40   11   33 o   33.340   0.8866   34.710   1.1660   31.970   1.3360 2.746000 1.773000 
1 1 1   40   11   34 o   26.860   1.1880   27.980   1.4220   25.740   1.9040 2.239000 2.377000 
1 1 1   40   11   35 o   30.460   0.9162   30.200   1.3100   30.710   1.2820 -0.5041000 1.832000 
1 1 1   40   11   36 o   7.9340   2.2340   8.2090   3.1740   7.6590   3.1440 0.5504000 4.467000 
1 1 1   40   11   37 o   14.490   1.9830   13.380   2.9880   15.590   2.6060 -2.213000 3.965000 
1 1 1   40   11   38 o   10.730   2.2380   10.880   3.0830   10.590   3.2440 0.2947000 4.475000 
1 1 1   40   11   39 o   8.0910   2.1710   8.8380   3.1100   7.3450   3.0300 1.494000 4.342000 
1 1 1   40   11   40 o   9.5510   2.4470   8.0800   3.4320   11.020   3.4880 -2.942000 4.893000 
1 1 1   40   11   41 o   10.230   2.3990   16.220   4.3070   4.2340   2.1170 11.99000 4.799000 
1 1 1   40   11   42 o   14.040   2.2300   14.110   3.4240   13.970   2.8570 0.1435000 4.460000 
1 1 1   40   11   43 o   28.010   1.1460   26.430   1.8380   29.600   1.3690 -3.174000 2.291000 
1 1 1   40   11   44 f   16.200   1.8260   17.970   2.2870   14.420   2.8480 3.549000 3.652000 
1 1 1   40   11   45 f   7.3430   2.1790   7.0210   3.0440   7.6650   3.1190 -0.6435000 4.358000 
1 1 1   40   12    0 o   75.270   0.7798   75.270   0.7798   75.270   0.7798 0.000000 0.000000 
1 1 1   40   12    1 o   50.470   0.6606   51.000   0.9207   49.940   0.9474 1.057000 1.321000 
1 1 1   40   12    2 o   74.640   0.5656   74.230   0.8075   75.060   0.7923 -0.8348000 1.131000 
1 1 1   40   12    3 o   20.160   1.4900   18.500   2.2340   21.830   1.9740 -3.327000 2.981000 
1 1 1   40   12    4 o   70.550   0.5666   70.540   0.8051   70.560   0.7976 -0.2504000E-01 1.133000 
1 1 1   40   12    5 o   19.660   1.4750   17.340   2.3320   21.970   1.8080 -4.637000 2.951000 
1 1 1   40   12    6 o   44.780   0.6963   44.180   0.9895   45.390   0.9799 -1.211000 1.393000 
1 1 1   40   12    7 o   29.460   0.9587   29.560   1.3650   29.360   1.3470 0.2033000 1.917000 
1 1 1   40   12    8 o   34.190   0.8820   33.980   1.2370   34.390   1.2580 -0.4083000 1.764000 
1 1 1   40   12    9 o   34.370   0.8616   34.920   1.2120   33.830   1.2250 1.086000 1.723000 
1 1 1   40   12   10 o   63.700   0.5722   63.420   0.8212   63.980   0.7969 -0.5603000 1.144000 
1 1 1   40   12   11 o   33.430   0.8892   34.850   1.2300   32.000   1.2840 2.850000 1.778000 
1 1 1   40   12   12 o   62.340   0.5804   63.740   0.8278   60.950   0.8136 2.789000 1.161000 
1 1 1   40   12   13 o   46.990   0.6920   46.640   0.9676   47.340   0.9895 -0.6983000 1.384000 
1 1 1   40   12   14 o   24.290   1.1750   23.500   1.6690   25.070   1.6540 -1.566000 2.350000 
1 1 1   40   12   15 o   26.090   1.1090   25.700   1.6330   26.470   1.5000 -0.7670000 2.217000 
1 1 1   40   12   16 f   31.770   0.9120   32.520   1.3220   31.020   1.2570 1.496000 1.824000 
1 1 1   40   12   17 o   17.990   1.6250   17.440   2.3370   18.540   2.2600 -1.104000 3.251000 
1 1 1   40   12   18 o   30.210   0.9727   29.680   1.4100   30.730   1.3400 -1.048000 1.945000 
1 1 1   40   12   19 o   54.530   0.6150   54.460   0.8862   54.590   0.8529 -0.1362000 1.230000 
1 1 1   40   12   20 o   19.660   1.5540   21.350   2.1590   17.960   2.2340 3.391000 3.107000 
1 1 1   40   12   21 o   24.930   1.1560   24.940   1.6020   24.920   1.6660 0.2098000E-01 2.311000 
1 1 1   40   12   22 o   21.440   1.3090   22.080   1.7560   20.800   1.9420 1.283000 2.618000 
1 1 1   40   12   23 o   21.880   1.3030   20.790   1.9260   22.970   1.7540 -2.183000 2.605000 
1 1 1   40   12   24 o   22.030   1.2840   22.940   1.7540   21.120   1.8750 1.823000 2.568000 
1 1 1   40   12   25 o   50.630   0.6585   50.070   0.9362   51.190   0.9264 -1.123000 1.317000 
1 1 1   40   12   26 o   46.840   0.6564   46.920   0.9682   46.760   0.8865 0.1624000 1.313000 
1 1 1   40   12   27 o   34.150   0.8540   34.650   1.2290   33.660   1.1860 0.9925000 1.708000 
1 1 1   40   12   28 o   24.710   1.2620   25.660   1.5820   23.750   1.9670 1.917000 2.525000 
1 1 1   40   12   29 o   34.130   0.8652   33.600   1.1990   34.670   1.2480 -1.073000 1.730000 
1 1 1   40   12   30 o   31.670   0.9135   32.470   1.2560   30.880   1.3270 1.594000 1.827000 
1 1 1   40   12   31 f   20.240   1.3880   19.330   1.9710   21.160   1.9540 -1.829000 2.776000 
1 1 1   40   12   32 o   6.0870   1.9550   6.8540   2.9600   5.3200   2.5550 1.534000 3.911000 
1 1 1   40   12   33 o   38.970   0.7499   39.540   1.0280   38.400   1.0920 1.135000 1.500000 
1 1 1   40   12   34 o   13.420   2.0760   14.250   2.7350   12.590   3.1240 1.654000 4.152000 
1 1 1   40   12   35 o   16.250   1.6950   16.860   2.2840   15.630   2.5060 1.238000 3.391000 
1 1 1   40   12   36 o   20.450   1.3020   20.290   1.8610   20.600   1.8210 -0.3120000 2.603000 
1 1 1   40   12   37 o   25.370   1.2850   23.090   2.1470   27.640   1.4120 -4.550000 2.570000 
1 1 1   40   12   38 o   10.070   2.4250   11.050   3.6550   9.0930   3.1880 1.954000 4.850000 
1 1 1   40   12   39 o   11.300   2.3750   11.320   3.5660   11.280   3.1360 0.3788000E-01 4.749000 
1 1 1   40   12   40 o   10.610   2.2350   8.4450   3.4690   12.770   2.8200 -4.323000 4.471000 
1 1 1   40   12   41 o   12.110   2.3010   15.390   3.0560   8.8280   3.4410 6.560000 4.603000 
1 1 1   40   12   42 o   7.6480   2.1850   6.2240   2.8740   9.0720   3.2910 -2.848000 4.369000 
1 1 1   40   12   43 o   21.640   1.3460   21.500   1.9490   21.770   1.8580 -0.2686000 2.692000 
1 1 1   40   12   44 o   19.600   1.5180   18.220   2.3990   20.970   1.8620 -2.750000 3.037000 
1 1 1   40   12   45 o   8.1170   2.3000   8.5240   3.3150   7.7100   3.1890 0.8141000 4.599000 
1 1 1   40   13    0 o   80.590   0.7789   80.590   0.7789   80.590   0.7789 0.000000 0.000000 
1 1 1   40   13    1 o   38.600   0.8030   38.370   1.1110   38.820   1.1590 -0.4509000 1.606000 
1 1 1   40   13    2 o   68.910   0.5746   68.600   0.8240   69.210   0.8010 -0.6114000 1.149000 
1 1 1   40   13    3 f   42.150   0.7257   42.280   1.0390   42.030   1.0140 0.2488000 1.451000 
1 1 1   40   13    4 o   62.320   0.5917   62.450   0.8461   62.180   0.8274 0.2733000 1.183000 
1 1 1   40   13    5 o   76.960   0.5508   76.700   0.7772   77.220   0.7809 -0.5170000 1.102000 
1 1 1   40   13    6 f   51.730   0.6394   52.510   0.9000   50.950   0.9085 1.555000 1.279000 
1 1 1   40   13    7 o   28.080   1.0190   27.170   1.4680   28.990   1.4150 -1.827000 2.039000 
1 1 1   40   13    8 o   23.600   1.2410   23.020   1.7750   24.190   1.7360 -1.170000 2.483000 
1 1 1   40   13    9 o   72.470   0.5690   72.620   0.7989   72.310   0.8103 0.3096000 1.138000 
1 1 1   40   13   10 o   55.440   0.6074   55.840   0.8666   55.040   0.8514 0.8015000 1.215000 
1 1 1   40   13   11 o   31.650   0.9422   30.780   1.3920   32.530   1.2700 -1.749000 1.884000 
1 1 1   40   13   12 o   21.570   1.3500   22.940   1.8330   20.200   1.9820 2.742000 2.699000 
1 1 1   40   13   13 o   42.740   0.7356   43.030   1.0290   42.450   1.0520 0.5781000 1.471000 
1 1 1   40   13   14 o   34.840   0.8369   34.810   1.1780   34.870   1.1890 -0.5913000E-01 1.674000 
1 1 1   40   13   15 o   22.930   1.2690   23.510   1.7860   22.350   1.8020 1.156000 2.537000 
1 1 1   40   13   16 o   8.6550   2.3150   9.6530   3.3990   7.6580   3.1450 1.995000 4.631000 
1 1 1   40   13   17 o   47.050   0.6698   47.160   0.9392   46.930   0.9552 0.2374000 1.340000 
1 1 1   40   13   18 o   17.720   1.6240   17.180   2.3360   18.270   2.2550 -1.092000 3.247000 
1 1 1   40   13   19 o   22.010   1.3160   20.960   1.9260   23.060   1.7940 -2.098000 2.632000 
1 1 1   40   13   20 o   54.610   0.6113   55.040   0.8391   54.180   0.8892 0.8576000 1.223000 
1 1 1   40   13   21 o   37.790   0.7992   38.370   1.1120   37.200   1.1480 1.164000 1.598000 
1 1 1   40   13   22 o   21.480   1.3080   20.760   1.9900   22.200   1.6980 -1.432000 2.616000 
1 1 1   40   13   23 o   20.770   1.3150   20.950   1.8790   20.590   1.8410 0.3624000 2.630000 
1 1 1   40   13   24 o   22.920   1.2090   21.730   1.8370   24.110   1.5730 -2.375000 2.418000 
1 1 1   40   13   25 o   53.430   0.6554   52.530   0.9237   54.330   0.9300 -1.802000 1.311000 
1 1 1   40   13   26 o   25.060   1.2400   26.480   1.6090   23.640   1.8860 2.839000 2.479000 
1 1 1   40   13   27 o   52.440   0.6916   51.900   1.0150   52.990   0.9392 -1.087000 1.383000 
1 1 1   40   13   28 o   25.120   1.1780   25.860   1.5720   24.380   1.7560 1.479000 2.356000 
1 1 1   40   13   29 o   31.510   0.9286   32.730   1.2630   30.300   1.3610 2.435000 1.857000 
1 1 1   40   13   30 o   18.300   1.6000   16.040   2.4970   20.560   2.0020 -4.511000 3.201000 
1 1 1   40   13   31 o   12.280   2.1870   10.320   3.2880   14.240   2.8860 -3.925000 4.375000 
1 1 1   40   13   32 o   37.220   0.7916   38.930   1.0470   35.520   1.1880 3.404000 1.583000 
1 1 1   40   13   33 o   18.980   1.8630   21.060   2.8110   16.910   2.4470 4.151000 3.727000 
1 1 1   40   13   34 o   16.610   1.9220   17.510   2.8580   15.710   2.5710 1.793000 3.845000 
1 1 1   40   13   35 o   25.460   1.2310   24.540   1.9800   26.380   1.4640 -1.836000 2.462000 
1 1 1   40   13   36 o   15.730   1.9740   14.360   3.3080   17.100   2.1540 -2.744000 3.948000 
1 1 1   40   13   37 o   20.480   1.3470   21.710   1.8550   19.250   1.9540 2.460000 2.694000 
1 1 1   40   13   38 f   18.840   1.4740   17.030   2.3580   20.660   1.7700 -3.632000 2.949000 
1 1 1   40   13   39 o   7.6240   2.1950   7.3760   3.1030   7.8720   3.1050 -0.4958000 4.389000 
1 1 1   40   13   40 o   17.580   1.7700   19.980   2.0500   15.190   2.8850 4.787000 3.539000 
1 1 1   40   13   41 o   13.380   2.7200   16.730   4.0450   10.030   3.6370 6.704000 5.440000 
1 1 1   40   13   42 o   9.6970   2.3650   9.6700   3.4180   9.7240   3.2680 -0.5376000E-01 4.729000 
1 1 1   40   13   43 o   23.130   1.2600   21.620   1.9580   24.630   1.5860 -3.015000 2.519000 
1 1 1   40   13   44 o   14.410   2.1360   14.660   3.0990   14.170   2.9390 0.4824000 4.271000 
1 1 1   40   13   45 o   9.9590   2.3620   11.140   3.3900   8.7780   3.2920 2.362000 4.725000 
1 1 1   40   14    0 o   38.740   1.0940   38.740   1.0940   38.740   1.0940 0.000000 0.000000 
1 1 1   40   14    1 o   19.520   1.5080   20.470   1.9750   18.570   2.2780 1.897000 3.015000 
1 1 1   40   14    2 o   38.260   0.8002   38.070   1.1550   38.460   1.1080 -0.3976000 1.600000 
1 1 1   40   14    3 o   48.850   0.6699   49.500   0.9447   48.190   0.9501 1.304000 1.340000 
1 1 1   40   14    4 o   66.720   0.5810   66.780   0.8269   66.660   0.8164 0.1250000 1.162000 
1 1 1   40   14    5 o   69.500   0.5685   70.190   0.8086   68.820   0.7994 1.372000 1.137000 
1 1 1   40   14    6 f   56.590   0.6165   56.780   0.8860   56.400   0.8575 0.3833000 1.233000 
1 1 1   40   14    7 o   13.550   2.0680   13.420   2.9790   13.670   2.8690 -0.2494000 4.136000 
1 1 1   40   14    8 o   49.140   0.6636   48.680   0.9203   49.600   0.9563 -0.9137000 1.327000 
1 1 1   40   14    9 o   58.860   0.6040   59.260   0.8575   58.450   0.8509 0.8049000 1.208000 
1 1 1   40   14   10 o   52.960   0.6265   52.920   0.8974   53.010   0.8743 -0.9432000E-01 1.253000 
1 1 1   40   14   11 o   24.750   1.1950   25.430   1.7000   24.060   1.6810 1.377000 2.391000 
1 1 1   40   14   12 o   70.510   0.5697   71.290   0.8166   69.720   0.7947 1.575000 1.139000 
1 1 1   40   14   13 o   37.710   0.7959   37.420   1.1080   38.010   1.1430 -0.5901000 1.592000 
1 1 1   40   14   14 o   26.070   1.0800   25.060   1.5640   27.070   1.4900 -2.010000 2.160000 
1 1 1   40   14   15 o   39.610   0.7903   38.270   1.1610   40.960   1.0720 -2.691000 1.581000 
1 1 1   40   14   16 o   24.440   1.1950   24.930   1.7040   23.940   1.6760 0.9929000 2.390000 
1 1 1   40   14   17 o   52.310   0.6379   51.650   0.9014   52.960   0.9028 -1.314000 1.276000 
1 1 1   40   14   18 o   50.940   0.6206   50.870   0.9313   51.010   0.8204 -0.1425000 1.241000 
1 1 1   40   14   19 f   22.640   1.2080   21.640   1.8120   23.630   1.5990 -1.991000 2.417000 
1 1 1   40   14   20 o   55.560   0.6295   56.560   0.8504   54.570   0.9284 1.991000 1.259000 
1 1 1   40   14   21 o   44.990   0.7249   45.150   0.9960   44.820   1.0540 0.3269000 1.450000 
1 1 1   40   14   22 o   52.750   0.6262   51.760   0.8735   53.740   0.8976 -1.978000 1.252000 
1 1 1   40   14   23 o   31.290   0.9609   31.700   1.2180   30.880   1.4860 0.8241000 1.922000 
1 1 1   40   14   24 o   26.880   1.1050   27.080   1.5440   26.690   1.5810 0.3919000 2.210000 
1 1 1   40   14   25 o   54.080   0.6560   54.450   0.9223   53.710   0.9332 0.7407000 1.312000 
1 1 1   40   14   26 o   39.070   0.9693   38.070   1.4080   40.070   1.3330 -2.004000 1.939000 
1 1 1   40   14   27 o   43.930   0.7225   42.350   1.0270   45.510   1.0160 -3.164000 1.445000 
1 1 1   40   14   28 o   59.520   0.6011   59.820   0.8302   59.230   0.8695 0.5901000 1.202000 
1 1 1   40   14   29 o   41.940   0.8140   41.720   1.2290   42.170   1.0680 -0.4455000 1.628000 
1 1 1   40   14   30 o   46.660   0.7478   45.940   1.1300   47.380   0.9795 -1.433000 1.496000 
1 1 1   40   14   31 o   9.7350   2.4500   9.3340   3.5730   10.140   3.3530 -0.8029000 4.900000 
1 1 1   40   14   32 o   15.050   2.1950   14.260   3.4930   15.840   2.6590 -1.580000 4.390000 
1 1 1   40   14   33 o   14.190   1.9810   14.900   2.7390   13.490   2.8610 1.413000 3.961000 
1 1 1   40   14   34 o   18.220   1.7290   17.760   2.7700   18.670   2.0690 -0.9105000 3.457000 
1 1 1   40   14   35 o   35.130   0.9167   34.540   1.4380   35.720   1.1370 -1.188000 1.833000 
1 1 1   40   14   36 o   15.520   2.4760  ?   ?    15.520   2.4760      ?      ? 
1 1 1   40   14   37 o   9.3550   2.2170   7.5900   3.1350   11.120   3.1350 -3.529000 4.434000 
1 1 1   40   14   38 o   9.5320   2.2020   7.8220   3.1860   11.240   3.0420 -3.419000 4.404000 
1 1 1   40   14   39 o   6.8250   2.0850   5.9100   2.7700   7.7400   3.1180 -1.830000 4.170000 
1 1 1   40   14   40 o   22.370   1.4600   21.630   2.4370   23.120   1.6100 -1.489000 2.921000 
1 1 1   40   14   41 o   18.840   1.4780   18.740   2.1410   18.940   2.0370 -0.1993000 2.956000 
1 1 1   40   14   42 o   9.6960   2.3500   10.930   3.3830   8.4580   3.2630 2.477000 4.700000 
1 1 1   40   14   43 o   25.930   1.1360   26.870   1.6100   24.980   1.6030 1.897000 2.272000 
1 1 1   40   14   44 o   20.320   1.5020   22.560   1.9780   18.080   2.2610 4.475000 3.004000 
1 1 1   40   15    0 o   26.080   1.5920   26.080   1.5920   26.080   1.5920 0.000000 0.000000 
1 1 1   40   15    1 o   25.810   1.1360   26.580   1.5700   25.040   1.6420 1.542000 2.272000 
1 1 1   40   15    2 f   18.050   1.5880   17.100   2.3220   19.010   2.1660 -1.905000 3.175000 
1 1 1   40   15    3 o   36.940   0.8168   35.500   1.1770   38.380   1.1330 -2.874000 1.634000 
1 1 1   40   15    4 o   43.580   0.7310   43.000   1.0440   44.170   1.0240 -1.177000 1.462000 
1 1 1   40   15    5 o   28.380   1.0140   28.750   1.4370   28.000   1.4300 0.7482000 2.027000 
1 1 1   40   15    6 o   44.580   0.7152   44.560   1.0300   44.610   0.9923 -0.5669000E-01 1.430000 
1 1 1   40   15    7 o   47.460   0.6624   47.920   0.9391   47.000   0.9345 0.9194000 1.325000 
1 1 1   40   15    8 o   44.890   0.7193   44.800   1.0330   44.970   1.0020 -0.1731000 1.439000 
1 1 1   40   15    9 o   42.190   0.7556   42.950   1.0710   41.430   1.0660 1.525000 1.511000 
1 1 1   40   15   10 o   57.530   0.5999   56.670   0.8620   58.400   0.8345 -1.721000 1.200000 
1 1 1   40   15   11 o   29.800   0.9985   30.660   1.3980   28.940   1.4260 1.722000 1.997000 
1 1 1   40   15   12 o   32.170   0.8918   33.040   1.2530   31.300   1.2690 1.742000 1.784000 
1 1 1   40   15   13 o   39.050   0.7537   39.230   1.1080   38.870   1.0220 0.3531000 1.507000 
1 1 1   40   15   14 o   14.190   1.9800   10.650   3.3250   17.730   2.1510 -7.077000 3.960000 
1 1 1   40   15   15 f   78.850   0.5693   78.500   0.7908   79.190   0.8192 -0.6918000 1.139000 
1 1 1   40   15   16 o   49.860   0.6595   51.240   0.8949   48.480   0.9691 2.759000 1.319000 
1 1 1   40   15   17 o   16.530   1.7840   16.420   2.4970   16.640   2.5480 -0.2253000 3.567000 
1 1 1   40   15   18 o   54.870   0.6184   53.600   0.8676   56.130   0.8813 -2.521000 1.237000 
1 1 1   40   15   19 o   16.850   1.7660   18.670   2.0610   15.030   2.8690 3.640000 3.532000 
1 1 1   40   15   20 o   41.790   0.7655   42.230   1.0200   41.350   1.1420 0.8845000 1.531000 
1 1 1   40   15   21 o   38.530   0.8098   39.370   1.0370   37.700   1.2440 1.679000 1.620000 
1 1 1   40   15   22 o   37.290   0.8040   37.060   1.0700   37.530   1.2000 -0.4716000 1.608000 
1 1 1   40   15   23 o   30.970   1.1070   30.000   1.7050   31.950   1.4120 -1.948000 2.213000 
1 1 1   40   15   24 o   27.280   1.2590   29.910   1.8640   24.650   1.6930 5.256000 2.517000 
1 1 1   40   15   25 o   45.110   0.8271   45.520   1.2610   44.710   1.0710 0.8095000 1.654000 
1 1 1   40   15   26 o   61.770   0.7036   61.780   1.0040   61.750   0.9864 0.2637000E-01 1.407000 
1 1 1   40   15   27 o   18.500   1.8370   19.430   2.7710   17.560   2.4130 1.867000 3.674000 
1 1 1   40   15   28 o   37.190   0.8273   37.480   1.1700   36.900   1.1700 0.5731000 1.655000 
1 1 1   40   15   29 o   40.770   0.7706   41.130   1.1120   40.420   1.0670 0.7114000 1.541000 
1 1 1   40   15   30 f   18.740   1.6140   17.900   2.4970   19.580   2.0440 -1.671000 3.227000 
1 1 1   40   15   31 o   11.310   2.1420   7.6630   3.3150   14.950   2.7120 -7.285000 4.283000 
1 1 1   40   15   32 o   25.010   1.1990   23.230   1.8550   26.790   1.5190 -3.557000 2.398000 
1 1 1   40   15   33 o   18.490   1.5450   18.520   2.2150   18.470   2.1550 0.4723000E-01 3.090000 
1 1 1   40   15   34 o   16.350   1.9780   19.770   2.4780   12.940   3.0840 6.831000 3.956000 
1 1 1   40   15   35 o   20.640   1.5100   24.120   1.9590   17.160   2.2980 6.962000 3.020000 
1 1 1   40   15   36 o   36.320   0.7916   36.540   1.1540   36.100   1.0840 0.4306000 1.583000 
1 1 1   40   15   37 o   6.1520   1.9520   5.4130   2.5730   6.8920   2.9350 -1.479000 3.903000 
1 1 1   40   15   38 o   9.7170   2.1240   7.0650   3.0490   12.370   2.9590 -5.302000 4.249000 
1 1 1   40   15   39 o   14.300   2.3630   17.470   2.9910   11.140   3.6600 6.328000 4.727000 
1 1 1   40   15   40 o   21.930   1.3120   22.690   1.8600   21.180   1.8510 1.515000 2.625000 
1 1 1   40   15   41 o   16.900   1.7230   14.800   2.7680   19.000   2.0540 -4.192000 3.447000 
1 1 1   40   15   42 o   12.110   2.2600   12.720   3.2100   11.510   3.1820 1.205000 4.520000 
1 1 1   40   15   43 o   14.480   2.0150   13.750   3.0850   15.220   2.5930 -1.475000 4.030000 
1 1 1   40   15   44 o   10.750   2.2410   8.5720   3.3790   12.920   2.9440 -4.351000 4.482000 
1 1 1   40   16    0 o   11.710   3.3530   11.710   3.3530   11.710   3.3530 0.000000 0.000000 
1 1 1   40   16    1 o   20.670   1.4000   19.630   2.1410   21.700   1.8030 -2.070000 2.799000 
1 1 1   40   16    2 o   13.400   2.0590   10.860   3.2370   15.940   2.5460 -5.079000 4.118000 
1 1 1   40   16    3 o   11.410   2.3500   11.410   3.3170   11.400   3.3280 0.6820000E-02 4.699000 
1 1 1   40   16    4 o   13.210   2.1680   13.510   3.0470   12.900   3.0850 0.6155000 4.336000 
1 1 1   40   16    5 o   19.800   1.4230   19.830   2.1340   19.780   1.8830 0.5215000E-01 2.846000 
1 1 1   40   16    6 o   34.100   0.9041   34.800   1.2230   33.410   1.3320 1.387000 1.808000 
1 1 1   40   16    7 o   41.030   0.7790   40.050   1.1280   42.010   1.0750 -1.952000 1.558000 
1 1 1   40   16    8 o   63.190   0.5892   63.660   0.8240   62.720   0.8425 0.9434000 1.178000 
1 1 1   40   16    9 o   58.730   0.6248   58.670   0.8773   58.790   0.8899 -0.1199000 1.250000 
1 1 1   40   16   10 o   32.340   0.9648   31.990   1.3780   32.700   1.3500 -0.7137000 1.930000 
1 1 1   40   16   11 o   35.230   0.8845   34.850   1.1570   35.610   1.3380 -0.7603000 1.769000 
1 1 1   40   16   12 o   17.590   1.7260   16.950   2.3600   18.220   2.5190 -1.270000 3.452000 
1 1 1   40   16   13 o   37.000   0.8383   36.590   1.1300   37.410   1.2390 -0.8157000 1.677000 
1 1 1   40   16   14 o   28.780   1.0500   30.220   1.3890   27.340   1.5740 2.881000 2.100000 
1 1 1   40   16   15 o   57.550   0.6696   57.360   1.0290   57.730   0.8570 -0.3689000 1.339000 
1 1 1   40   16   16 o   28.740   1.1700   30.710   1.6410   26.780   1.6680 3.931000 2.340000 
1 1 1   40   16   17 o   12.040   2.4310   10.570   3.6710   13.510   3.1860 -2.937000 4.861000 
1 1 1   40   16   18 o   41.860   0.8062   40.010   1.2400   43.710   1.0310 -3.704000 1.612000 
1 1 1   40   16   19 f   26.930   1.2220   26.820   1.7850   27.040   1.6690 -0.2149000 2.444000 
1 1 1   40   16   20 o   31.610   0.9805   31.510   1.3610   31.710   1.4120 -0.2009000 1.961000 
1 1 1   40   16   21 o   63.410   0.6206   62.850   0.8577   63.970   0.8970 -1.122000 1.241000 
1 1 1   40   16   22 o   55.060   0.6516   54.630   0.9560   55.500   0.8857 -0.8729000 1.303000 
1 1 1   40   16   23 o   25.370   1.2890   24.910   1.8670   25.820   1.7790 -0.9061000 2.579000 
1 1 1   40   16   24 o   31.620   1.2640   31.400   2.0470   31.830   1.4820 -0.4343000 2.527000 
1 1 1   40   16   25 o   24.510   1.3960   28.480   1.6120   20.530   2.2800 7.947000 2.793000 
1 1 1   40   16   26 o   56.330   0.6501   57.370   0.9276   55.290   0.9111 2.080000 1.300000 
1 1 1   40   16   27 o   16.430   1.8520   16.820   2.6680   16.050   2.5690 0.7758000 3.704000 
1 1 1   40   16   28 o   28.040   1.0690   29.250   1.4970   26.820   1.5250 2.429000 2.137000 
1 1 1   40   16   29 f   38.490   0.8261   38.820   1.2030   38.160   1.1330 0.6554000 1.652000 
1 1 1   40   16   30 o   4.8820   1.6940   4.3420   2.1780   5.4230   2.5960 -1.080000 3.389000 
1 1 1   40   16   31 o   30.400   1.0830   28.180   1.5700   32.620   1.4910 -4.435000 2.165000 
1 1 1   40   16   32 o   23.310   1.2680   24.950   1.7540   21.670   1.8310 3.287000 2.535000 
1 1 1   40   16   33 o   21.000   1.5490   19.340   2.5770   22.660   1.7180 -3.320000 3.097000 
1 1 1   40   16   34 o   13.610   2.2250   15.910   3.0290   11.310   3.2610 4.606000 4.451000 
1 1 1   40   16   35 o   18.190   1.5400   17.670   2.3300   18.710   2.0140 -1.036000 3.080000 
1 1 1   40   16   36 o   42.240   0.7026   42.090   1.0270   42.400   0.9591 -0.3117000 1.405000 
1 1 1   40   16   37 o   11.110   2.2340   10.070   3.2790   12.150   3.0350 -2.079000 4.468000 
1 1 1   40   16   38 o   20.090   1.6100   19.120   2.6170   21.060   1.8760 -1.931000 3.220000 
1 1 1   40   16   39 o   13.310   2.1460   7.5030   3.2990   19.120   2.7450 -11.62000 4.292000 
1 1 1   40   16   40 o   12.970   2.1680   11.810   3.2800   14.130   2.8360 -2.314000 4.337000 
1 1 1   40   16   41 o   13.800   2.0820   12.910   3.1880   14.700   2.6790 -1.790000 4.164000 
1 1 1   40   16   42 o   7.7050   2.2400   7.5680   3.1700   7.8410   3.1660 -0.2736000 4.480000 
1 1 1   40   16   43 o   22.640   1.2880   20.540   2.0700   24.740   1.5330 -4.201000 2.576000 
1 1 1   40   17    0 o   24.400   1.8360   24.400   1.8360   24.400   1.8360 0.000000 0.000000 
1 1 1   40   17    1 o   15.130   2.1390   14.030   3.2260   16.230   2.8090 -2.197000 4.278000 
1 1 1   40   17    2 o   32.070   1.0280   31.790   1.4790   32.340   1.4260 -0.5554000 2.055000 
1 1 1   40   17    3 o   19.290   1.6190   17.820   2.5310   20.770   2.0200 -2.955000 3.239000 
1 1 1   40   17    4 o   8.8870   2.4140   8.6600   3.3780   9.1140   3.4490 -0.4544000 4.828000 
1 1 1   40   17    5 o   6.9710   2.2270   7.1430   3.2180   6.7980   3.0790 0.3448000 4.454000 
1 1 1   40   17    6 o   28.840   1.0820   28.920   1.5260   28.770   1.5350 0.1441000 2.164000 
1 1 1   40   17    7 o   8.2840   2.3830   8.8620   3.4520   7.7050   3.2850 1.156000 4.765000 
1 1 1   40   17    8 o   25.450   1.2730   25.090   1.8050   25.810   1.7940 -0.7238000 2.545000 
1 1 1   40   17    9 f   80.790   0.5856   79.940   0.8133   81.630   0.8426 -1.685000 1.171000 
1 1 1   40   17   10 o   32.610   1.0080   33.190   1.3870   32.030   1.4630 1.162000 2.017000 
1 1 1   40   17   11 o   36.830   0.9008   36.710   1.3150   36.950   1.2310 -0.2350000 1.802000 
1 1 1   40   17   12 o   10.090   2.3850   7.8640   3.2930   12.310   3.4520 -4.445000 4.771000 
1 1 1   40   17   13 o   67.630   0.6054   66.510   0.8673   68.740   0.8450 -2.229000 1.211000 
1 1 1   40   17   14 o   35.640   0.9027   35.640   1.2770   35.640   1.2760 0.9499000E-03 1.805000 
1 1 1   40   17   15 o   66.160   0.6083   65.860   0.8668   66.450   0.8536 -0.5888000 1.217000 
1 1 1   40   17   16 o   33.440   0.9475   32.750   1.4020   34.130   1.2750 -1.389000 1.895000 
1 1 1   40   17   17 o   27.160   1.1310   29.050   1.5710   25.270   1.6270 3.778000 2.261000 
1 1 1   40   17   18 o   38.090   0.8648   37.480   1.2580   38.700   1.1870 -1.217000 1.730000 
1 1 1   40   17   19 o   21.600   1.4640   20.660   2.2000   22.530   1.9320 -1.871000 2.928000 
1 1 1   40   17   20 o   38.460   0.8617   39.060   1.2200   37.860   1.2180 1.198000 1.723000 
1 1 1   40   17   21 o   57.300   0.6499   56.100   0.9432   58.500   0.8944 -2.393000 1.300000 
1 1 1   40   17   22 o   10.330   2.5010   11.070   3.5340   9.5770   3.5400 1.498000 5.002000 
1 1 1   40   17   23 o   31.610   1.0040   31.580   1.4410   31.640   1.3980 -0.6161000E-01 2.008000 
1 1 1   40   17   24 f   42.310   0.8030   41.880   1.1760   42.750   1.0940 -0.8685000 1.606000 
1 1 1   40   17   25 o   11.270   2.3900   10.940   3.5070   11.600   3.2490 -0.6613000 4.781000 
1 1 1   40   17   26 o   40.120   0.8055   40.000   1.2050   40.230   1.0690 -0.2302000 1.611000 
1 1 1   40   17   27 o   18.790   1.6280   18.300   2.3900   19.290   2.2130 -0.9954000 3.257000 
1 1 1   40   17   28 o   29.720   1.0200   29.720   1.5330   29.730   1.3450 -0.9415000E-02 2.039000 
1 1 1   40   17   29 o   15.230   2.1580   13.420   3.2950   17.030   2.7870 -3.615000 4.315000 
1 1 1   40   17   30 o   37.470   1.1000   31.960   1.5980   42.970   1.5130 -11.01000 2.201000 
1 1 1   40   17   31 o   17.400   1.7250   18.060   2.4250   16.730   2.4550 1.338000 3.451000 
1 1 1   40   17   32 o   6.1050   1.9900   6.1050   2.8220   6.1050   2.8080 0.2317000E-03 3.981000 
1 1 1   40   17   33 o   20.150   1.4640   22.740   1.8480   17.560   2.2710 5.187000 2.928000 
1 1 1   40   17   34 o   30.750   1.0280   30.640   1.5640   30.870   1.3350 -0.2270000 2.057000 
1 1 1   40   17   35 o   11.290   2.2090   13.460   2.9850   9.1240   3.2570 4.335000 4.417000 
1 1 1   40   17   36 o   11.190   2.2450   10.580   3.2930   11.800   3.0530 -1.223000 4.490000 
1 1 1   40   17   37 o   6.0710   1.9400   7.0330   3.0070   5.1100   2.4520 1.923000 3.880000 
1 1 1   40   17   38 o   17.860   1.7230   22.400   1.7740   13.330   2.9540 9.070000 3.445000 
1 1 1   40   17   39 o   10.250   2.2940   11.820   3.2240   8.6900   3.2630 3.126000 4.587000 
1 1 1   40   17   40 o   16.630   1.7620   17.740   2.3640   15.520   2.6130 2.217000 3.524000 
1 1 1   40   17   41 o   17.560   1.6630   17.270   2.4450   17.850   2.2550 -0.5761000 3.326000 
1 1 1   40   17   42 o   7.1420   2.1740   7.7590   3.2340   6.5250   2.9070 1.234000 4.348000 
1 1 1   40   17   43 o   29.380   1.0150   28.970   1.5310   29.790   1.3340 -0.8211000 2.030000 
1 1 1   40   18    0 o   40.300   1.1860   40.300   1.1860   40.300   1.1860 0.000000 0.000000 
1 1 1   40   18    1 o   18.780   1.7710   16.070   2.8460   21.490   2.1100 -5.427000 3.542000 
1 1 1   40   18    2 o   24.840   1.2870   27.350   1.6250   22.320   1.9970 5.028000 2.575000 
1 1 1   40   18    3 f   12.850   2.4180   11.400   3.5600   14.290   3.2730 -2.897000 4.836000 
1 1 1   40   18    4 o   33.360   0.9989   33.690   1.4140   33.040   1.4110 0.6557000 1.998000 
1 1 1   40   18    5 o   7.8910   2.2380   6.0360   2.8440   9.7470   3.4550 -3.710000 4.475000 
1 1 1   40   18    6 o   52.900   0.6888   52.870   1.0040   52.940   0.9429 -0.6611000E-01 1.378000 
1 1 1   40   18    7 o   11.930   2.3420   14.230   3.2250   9.6310   3.3970 4.599000 4.684000 
1 1 1   40   18    8 o   39.520   0.8635   38.000   1.2710   41.030   1.1690 -3.032000 1.727000 
1 1 1   40   18    9 o   51.630   0.7000   51.540   1.0200   51.720   0.9585 -0.1828000 1.400000 
1 1 1   40   18   10 o   28.820   1.0970   28.050   1.6050   29.590   1.4960 -1.536000 2.194000 
1 1 1   40   18   11 o   45.450   0.7559   45.730   1.0950   45.170   1.0420 0.5627000 1.512000 
1 1 1   40   18   12 o   21.540   1.4410   21.440   2.1190   21.630   1.9540 -0.1955000 2.882000 
1 1 1   40   18   13 o   66.880   0.6650   66.620   0.8535   67.150   1.0200 -0.5245000 1.330000 
1 1 1   40   18   14 o   9.0980   2.4440   8.7160   3.4100   9.4790   3.5030 -0.7622000 4.888000 
1 1 1   40   18   15 o   90.050   0.5888   89.710   0.8351   90.390   0.8304 -0.6813000 1.178000 
1 1 1   40   18   16 o   31.200   1.0030   33.540   1.3630   28.860   1.4710 4.680000 2.006000 
1 1 1   40   18   17 o   51.600   0.6905   50.790   0.9928   52.400   0.9600 -1.602000 1.381000 
1 1 1   40   18   18 o   5.0580   1.7520   5.3970   2.6100   4.7200   2.3370 0.6770000 3.504000 
1 1 1   40   18   19 o   38.630   0.8221   38.660   1.1860   38.600   1.1380 0.5604000E-01 1.644000 
1 1 1   40   18   20 o   16.980   1.8810   18.920   2.2890   15.050   2.9850 3.875000 3.762000 
1 1 1   40   18   21 o   61.500   0.6232   62.210   0.8708   60.780   0.8917 1.421000 1.246000 
1 1 1   40   18   22 o   12.250   2.4060   11.780   3.4630   12.720   3.3420 -0.9457000 4.813000 
1 1 1   40   18   23 o   44.630   0.8087   46.170   1.2070   43.100   1.0770 3.074000 1.617000 
1 1 1   40   18   24 o   36.230   0.9465   37.310   1.4420   35.160   1.2270 2.151000 1.893000 
1 1 1   40   18   25 o   14.840   2.1320   11.260   3.5380   18.410   2.3800 -7.146000 4.264000 
1 1 1   40   18   26 o   48.520   0.6923   48.200   1.0070   48.840   0.9506 -0.6437000 1.385000 
1 1 1   40   18   27 o   11.520   2.3000   9.5090   3.5090   13.530   2.9740 -4.023000 4.600000 
1 1 1   40   18   28 o   47.960   0.7749   47.440   1.0460   48.480   1.1430 -1.040000 1.550000 
1 1 1   40   18   29 f   24.580   1.9650   18.350   3.3260   30.810   2.0930 -12.46000 3.930000 
1 1 1   40   18   30 o   24.130   1.2230   24.630   1.7750   23.620   1.6820 1.006000 2.445000 
1 1 1   40   18   31 o   36.720   0.8198   37.000   1.1920   36.440   1.1260 0.5608000 1.640000 
1 1 1   40   18   32 o   31.770   1.0090   31.810   1.5570   31.730   1.2820 0.8826000E-01 2.017000 
1 1 1   40   18   33 o   13.830   2.0600   13.280   3.0800   14.390   2.7380 -1.110000 4.120000 
1 1 1   40   18   34 o   26.890   1.0620   24.780   1.6270   29.010   1.3650 -4.233000 2.124000 
1 1 1   40   18   35 o   12.910   2.0760   12.510   3.0280   13.310   2.8410 -0.8030000 4.152000 
1 1 1   40   18   36 o   18.060   1.4860   18.890   2.0100   17.220   2.1890 1.679000 2.972000 
1 1 1   40   18   37 o   13.530   2.1260   13.870   2.7920   13.190   3.2070 0.6851000 4.252000 
1 1 1   40   18   38 o   5.9440   1.9350   5.4340   2.5920   6.4540   2.8730 -1.020000 3.869000 
1 1 1   40   18   39 o   7.8600   2.2300   7.8410   3.1630   7.8780   3.1450 -0.3741000E-01 4.460000 
1 1 1   40   18   40 o   14.410   1.9950   13.620   3.0010   15.190   2.6300 -1.568000 3.990000 
1 1 1   40   18   41 o   17.490   1.7790   14.720   2.9620   20.260   1.9690 -5.545000 3.557000 
1 1 1   40   18   42 o   7.8430   2.2880   7.9790   3.3040   7.7060   3.1660 0.2727000 4.576000 
1 1 1   40   19    0 o  10.0000   3.6150  10.0000   3.6150  10.0000   3.6150 0.000000 0.000000 
1 1 1   40   19    1 o   9.2690   2.4710   8.5830   3.4040   9.9560   3.5840 -1.373000 4.943000 
1 1 1   40   19    2 o   35.940   0.9409   36.450   1.3510   35.430   1.3100 1.024000 1.882000 
1 1 1   40   19    3 o   27.900   1.1960   27.820   1.7020   27.990   1.6800 -0.1702000 2.391000 
1 1 1   40   19    4 o   39.600   0.8440   38.740   1.2000   40.470   1.1870 -1.728000 1.688000 
1 1 1   40   19    5 o   30.240   1.1080   31.320   1.5010   29.170   1.6320 2.159000 2.217000 
1 1 1   40   19    6 o   32.440   0.9907   33.110   1.3650   31.760   1.4360 1.357000 1.981000 
1 1 1   40   19    7 o   37.340   0.9297   37.740   1.2850   36.940   1.3440 0.8010000 1.859000 
1 1 1   40   19    8 o   35.520   0.9405   34.650   1.3570   36.390   1.3030 -1.744000 1.881000 
1 1 1   40   19    9 o   45.580   0.7736   46.450   1.0440   44.720   1.1420 1.727000 1.547000 
1 1 1   40   19   10 o   28.660   1.2240   27.770   1.6920   29.540   1.7680 -1.766000 2.447000 
1 1 1   40   19   11 o   26.150   1.2310   26.570   1.6920   25.740   1.7900 0.8329000 2.463000 
1 1 1   40   19   12 o   22.310   1.4380   23.190   1.9550   21.440   2.1100 1.749000 2.876000 
1 1 1   40   19   13 o   41.550   0.8098   41.860   1.1700   41.240   1.1200 0.6212000 1.620000 
1 1 1   40   19   14 f   21.890   1.4030   21.280   2.1210   22.510   1.8370 -1.233000 2.806000 
1 1 1   40   19   15 o   91.290   0.5966   92.310   0.8557   90.270   0.8315 2.039000 1.193000 
1 1 1   40   19   16 o   22.810   1.4850   18.200   2.5100   27.420   1.5870 -9.222000 2.970000 
1 1 1   40   19   17 o   22.010   1.4350   25.130   1.7490   18.890   2.2770 6.241000 2.871000 
1 1 1   40   19   18 o   58.680   0.6361   58.470   0.8978   58.890   0.9014 -0.4149000 1.272000 
1 1 1   40   19   19 o   59.410   0.6281   58.050   0.8871   60.770   0.8894 -2.721000 1.256000 
1 1 1   40   19   20 o   12.500   2.3120   12.740   3.2660   12.250   3.2740 0.4920000 4.624000 
1 1 1   40   19   21 o   59.920   0.6750   59.410   0.8894   60.420   1.0160 -1.014000 1.350000 
1 1 1   40   19   22 o   36.390   0.9989   36.090   1.4730   36.690   1.3500 -0.6028000 1.998000 
1 1 1   40   19   23 o   14.740   2.1660   14.570   3.2230   14.920   2.8950 -0.3535000 4.332000 
1 1 1   40   19   24 o   39.010   0.8315   38.510   1.2300   39.500   1.1200 -0.9950000 1.663000 
1 1 1   40   19   25 o   20.030   1.4890   20.700   2.0640   19.370   2.1460 1.331000 2.977000 
1 1 1   40   19   26 o   15.960   1.9200   16.090   2.6980   15.840   2.7310 0.2476000 3.839000 
1 1 1   40   19   27 o   11.270   2.4050   10.980   3.5220   11.550   3.2760 -0.5723000 4.810000 
1 1 1   40   19   28 o   37.170   0.9877   36.070   1.4690   38.280   1.3210 -2.209000 1.975000 
1 1 1   40   19   29 o   9.6470   2.4100   9.9890   3.4160   9.3050   3.4010 0.6832000 4.821000 
1 1 1   40   19   30 o   15.820   1.9290   14.570   2.9840   17.070   2.4450 -2.491000 3.858000 
1 1 1   40   19   31 o   22.680   1.3800   23.200   2.0840   22.160   1.8100 1.044000 2.760000 
1 1 1   40   19   32 o   17.320   1.8360   17.000   2.8890   17.650   2.2660 -0.6478000 3.671000 
1 1 1   40   19   33 o   17.740   1.5580   16.710   2.3730   18.770   2.0210 -2.062000 3.117000 
1 1 1   40   19   34 f   17.220   1.5440   17.790   2.1600   16.640   2.2070 1.150000 3.088000 
1 1 1   40   19   35 o   10.870   2.1950   10.090   3.1730   11.660   3.0340 -1.572000 4.390000 
1 1 1   40   19   36 o   10.070   2.2590   11.300   3.1680   8.8410   3.2200 2.459000 4.517000 
1 1 1   40   19   37 o   18.840   1.7250   14.360   2.6840   23.330   2.1690 -8.972000 3.451000 
1 1 1   40   19   38 o   12.370   2.1730   14.400   2.9040   10.350   3.2330 4.048000 4.346000 
1 1 1   40   19   39 o   8.9850   2.2430   11.120   3.3840   6.8490   2.9450 4.272000 4.486000 
1 1 1   40   19   40 o   16.840   1.7040   18.310   2.2430   15.380   2.5650 2.930000 3.407000 
1 1 1   40   19   41 o   17.730   1.6990   17.170   2.5710   18.300   2.2220 -1.131000 3.399000 
1 1 1   40   19   42 o   5.5330   1.8620   6.0790   2.8200   4.9870   2.4320 1.092000 3.724000 
1 1 1   40   20    0 o   24.660   1.8350   24.660   1.8350   24.660   1.8350 0.000000 0.000000 
1 1 1   40   20    1 o   27.870   1.1930   26.520   1.7840   29.220   1.5840 -2.700000 2.386000 
1 1 1   40   20    2 o   31.860   1.0260   31.100   1.4360   32.610   1.4650 -1.509000 2.051000 
1 1 1   40   20    3 o   65.710   0.6300   65.750   0.8829   65.680   0.8990 0.6938000E-01 1.260000 
1 1 1   40   20    4 o   17.420   2.0420   20.210   2.4220   14.630   3.2890 5.582000 4.084000 
1 1 1   40   20    5 o   48.010   0.7318   48.660   1.0420   47.370   1.0280 1.290000 1.464000 
1 1 1   40   20    6 o   30.590   1.0920   31.850   1.5560   29.340   1.5330 2.508000 2.184000 
1 1 1   40   20    7 o   45.920   0.7508   45.660   1.0960   46.180   1.0270 -0.5220000 1.502000 
1 1 1   40   20    8 o   23.780   1.4680   24.640   1.9590   22.920   2.1870 1.714000 2.936000 
1 1 1   40   20    9 o   33.700   0.9641   32.550   1.4610   34.860   1.2580 -2.309000 1.928000 
1 1 1   40   20   10 o  10.0000   2.4910   10.280   3.5480   9.7210   3.4980 0.5585000 4.982000 
1 1 1   40   20   11 o   37.640   0.8764   36.890   1.3050   38.400   1.1710 -1.507000 1.753000 
1 1 1   40   20   12 o   39.510   0.8278   39.360   1.1960   39.660   1.1440 -0.3033000 1.656000 
1 1 1   40   20   13 o   67.230   0.6119   67.590   0.8634   66.870   0.8673 0.7181000 1.224000 
1 1 1   40   20   14 o   22.360   1.5210   22.330   2.0150   22.390   2.2790 -0.5772000E-01 3.042000 
1 1 1   40   20   15 o   69.510   0.5964   70.760   0.8564   68.250   0.8301 2.513000 1.193000 
1 1 1   40   20   16 o   35.110   0.8934   36.320   1.2780   33.910   1.2490 2.412000 1.787000 
1 1 1   40   20   17 o   18.160   1.6800   18.920   2.4370   17.390   2.3130 1.526000 3.360000 
1 1 1   40   20   18 o   22.640   1.3760   22.870   1.9690   22.410   1.9220 0.4608000 2.752000 
1 1 1   40   20   19 o   67.010   0.6032   65.580   0.8795   68.430   0.8257 -2.851000 1.206000 
1 1 1   40   20   20 o   64.260   0.6304   64.730   0.9078   63.800   0.8750 0.9225000 1.261000 
1 1 1   40   20   21 o   59.390   0.7459   58.930   1.0560   59.850   1.0540 -0.9207000 1.492000 
1 1 1   40   20   22 o   45.870   0.7569   45.200   1.1320   46.550   1.0050 -1.352000 1.514000 
1 1 1   40   20   23 o   10.060   2.4430   10.610   3.5200   9.5020   3.3880 1.108000 4.886000 
1 1 1   40   20   24 o   35.870   0.8748   36.750   1.2340   34.990   1.2400 1.762000 1.750000 
1 1 1   40   20   25 o   29.870   1.0280   28.510   1.5260   31.240   1.3780 -2.735000 2.056000 
1 1 1   40   20   26 o   32.690   0.9132   32.880   1.3050   32.500   1.2770 0.3798000 1.826000 
1 1 1   40   20   27 o   26.350   1.1780   24.860   1.7420   27.850   1.5860 -2.987000 2.356000 
1 1 1   40   20   28 o   24.780   1.2210   24.590   1.7480   24.970   1.7040 -0.3771000 2.441000 
1 1 1   40   20   29 o   22.670   1.2620   22.620   1.8310   22.710   1.7370 -0.9356000E-01 2.524000 
1 1 1   40   20   30 o   7.2110   2.1520   6.3450   2.8790   8.0760   3.1980 -1.731000 4.303000 
1 1 1   40   20   31 o   27.410   1.1580   26.040   1.8780   28.790   1.3540 -2.749000 2.315000 
1 1 1   40   20   32 o   7.5460   2.2360   6.9300   3.1220   8.1620   3.2010 -1.232000 4.472000 
1 1 1   40   20   33 o   30.320   0.9533   28.740   1.4160   31.890   1.2770 -3.151000 1.907000 
1 1 1   40   20   34 o   11.400   2.0660   8.2660   3.1780   14.540   2.6400 -6.271000 4.131000 
1 1 1   40   20   35 o   9.4870   2.2690   6.6690   2.9430   12.300   3.4540 -5.634000 4.538000 
1 1 1   40   20   36 o   16.530   1.7880   15.460   2.5650   17.600   2.4930 -2.136000 3.577000 
1 1 1   40   20   37 o   17.960   1.7720   17.560   2.5520   18.370   2.4600 -0.8116000 3.545000 
1 1 1   40   20   38 o   6.8890   2.1190   6.6990   3.0140   7.0800   2.9790 -0.3811000 4.238000 
1 1 1   40   20   39 o   7.8100   2.1640   6.2750   2.8880   9.3440   3.2250 -3.069000 4.329000 
1 1 1   40   20   40 o   21.550   1.3180   21.460   1.8880   21.640   1.8400 -0.1729000 2.637000 
1 1 1   40   20   41 o   17.710   1.6700   17.580   2.3890   17.840   2.3330 -0.2593000 3.339000 
1 1 1   40   21    0 o   61.010   0.8726   61.010   0.8726   61.010   0.8726 0.000000 0.000000 
1 1 1   40   21    1 o   55.160   0.6808   54.980   0.9551   55.350   0.9705 -0.3749000 1.362000 
1 1 1   40   21    2 o   34.810   1.0670   34.380   1.4310   35.230   1.5830 -0.8548000 2.134000 
1 1 1   40   21    3 o   62.680   0.6240   62.740   0.8797   62.630   0.8852 0.1148000 1.248000 
1 1 1   40   21    4 o   22.830   1.4970   24.330   1.9770   21.320   2.2470 3.011000 2.993000 
1 1 1   40   21    5 o   47.440   0.7385   47.690   1.0510   47.190   1.0380 0.4960000 1.477000 
1 1 1   40   21    6 o   28.580   1.1500   29.290   1.6510   27.880   1.6000 1.419000 2.299000 
1 1 1   40   21    7 o   35.010   0.9493   35.020   1.3410   35.010   1.3440 0.5295000E-02 1.899000 
1 1 1   40   21    8 o   36.810   0.9348   36.380   1.3450   37.240   1.2980 -0.8567000 1.870000 
1 1 1   40   21    9 o   14.270   2.2760   14.590   3.1760   13.950   3.2610 0.6392000 4.552000 
1 1 1   40   21   10 o   17.190   1.9520   18.230   2.5880   16.140   2.9230 2.096000 3.905000 
1 1 1   40   21   11 o   48.780   0.7235   49.430   1.0570   48.130   0.9880 1.296000 1.447000 
1 1 1   40   21   12 o   19.370   1.8740   21.450   2.3200   17.300   2.9430 4.157000 3.748000 
1 1 1   40   21   13 o   67.090   0.6050   66.860   0.8597   67.320   0.8514 -0.4651000 1.210000 
1 1 1   40   21   14 o   9.6040   2.4880   9.1870   3.5330   10.020   3.5030 -0.8328000 4.975000 
1 1 1   40   21   15 o   64.700   0.6192   65.850   0.8650   63.550   0.8861 2.295000 1.238000 
1 1 1   40   21   16 o   31.490   0.9994   31.220   1.4270   31.760   1.4000 -0.5484000 1.999000 
1 1 1   40   21   17 o   30.580   1.0330   30.700   1.5520   30.460   1.3650 0.2378000 2.067000 
1 1 1   40   21   18 o   49.880   0.6922   49.410   1.0070   50.360   0.9502 -0.9423000 1.384000 
1 1 1   40   21   19 o   54.370   0.6948   52.980   1.0430   55.760   0.9181 -2.775000 1.390000 
1 1 1   40   21   20 o   55.050   0.6631   55.250   0.9431   54.850   0.9323 0.3965000 1.326000 
1 1 1   40   21   21 o   37.590   0.8453   36.510   1.1910   38.670   1.2000 -2.164000 1.691000 
1 1 1   40   21   22 o   18.110   1.7800   18.330   2.5620   17.890   2.4710 0.4400000 3.559000 
1 1 1   40   21   23 o   19.110   1.5900   17.660   2.4350   20.550   2.0450 -2.890000 3.180000 
1 1 1   40   21   24 o   43.390   0.7694   43.520   1.1140   43.260   1.0620 0.2624000 1.539000 
1 1 1   40   21   25 o   5.8940   1.9460   5.5990   2.6590   6.1880   2.8430 -0.5890000 3.893000 
1 1 1   40   21   26 o   6.0850   1.9770   6.0860   2.7830   6.0830   2.8080 0.2211000E-02 3.953000 
1 1 1   40   21   27 o   8.0990   2.3140   8.7720   3.3990   7.4260   3.1420 1.346000 4.629000 
1 1 1   40   21   28 o   24.310   1.2080   24.770   1.7130   23.860   1.7030 0.9083000 2.416000 
1 1 1   40   21   29 o   13.860   2.0360   10.890   3.2850   16.820   2.4080 -5.937000 4.073000 
1 1 1   40   21   30 o   27.410   1.1510   29.280   1.4310   25.530   1.8030 3.755000 2.302000 
1 1 1   40   21   31 o   26.180   1.2260   24.510   1.9950   27.850   1.4240 -3.344000 2.451000 
1 1 1   40   21   32 o   6.8330   2.0990   7.6140   3.1610   6.0530   2.7630 1.561000 4.198000 
1 1 1   40   21   33 o   25.270   1.1300   26.110   1.6000   24.430   1.5970 1.684000 2.260000 
1 1 1   40   21   34 o   25.930   1.0650   25.980   1.5800   25.890   1.4270 0.9000000E-01 2.129000 
1 1 1   40   21   35 o   9.9740   2.1420   7.2440   3.0970   12.700   2.9580 -5.459000 4.283000 
1 1 1   40   21   36 o   26.260   1.1580   26.610   1.7110   25.920   1.5600 0.6923000 2.315000 
1 1 1   40   21   37 o   8.2990   2.2350   6.9970   3.0270   9.6000   3.2880 -2.604000 4.469000 
1 1 1   40   21   38 o   16.350   1.7510   18.350   2.2730   14.360   2.6640 3.984000 3.502000 
1 1 1   40   21   39 o   11.700   2.2030   9.4750   3.4030   13.920   2.7970 -4.448000 4.405000 
1 1 1   40   21   40 o   9.9810   2.3550   11.450   3.3840   8.5100   3.2760 2.942000 4.710000 
1 1 1   40   21   41 o   16.250   1.8360   16.220   2.5760   16.290   2.6160 -0.6660000E-01 3.671000 
1 1 1   40   22    0 o   63.430   0.8981   63.430   0.8981   63.430   0.8981 0.000000 0.000000 
1 1 1   40   22    1 o   26.240   1.2400   25.930   1.7440   26.540   1.7630 -0.6040000 2.480000 
1 1 1   40   22    2 o   34.740   0.9877   35.730   1.3950   33.750   1.3990 1.984000 1.975000 
1 1 1   40   22    3 o   80.430   0.6105   81.070   0.8750   79.800   0.8517 1.269000 1.221000 
1 1 1   40   22    4 o   42.790   0.8143   42.320   1.1600   43.260   1.1430 -0.9389000 1.629000 
1 1 1   40   22    5 o   47.920   0.7695   48.680   1.0650   47.160   1.1110 1.520000 1.539000 
1 1 1   40   22    6 o   10.240   2.4440   11.760   3.4390   8.7300   3.4720 3.029000 4.887000 
1 1 1   40   22    7 o   19.660   1.6660   20.370   2.2940   18.960   2.4160 1.417000 3.332000 
1 1 1   40   22    8 o   10.550   2.3970   8.6170   3.3750   12.480   3.4050 -3.867000 4.794000 
1 1 1   40   22    9 o   17.820   1.8290   18.360   2.4110   17.270   2.7520 1.097000 3.659000 
1 1 1   40   22   10 o   20.430   1.8300   17.330   3.1260   23.530   1.9010 -6.198000 3.659000 
1 1 1   40   22   11 o   24.300   1.3440   23.220   1.9210   25.370   1.8810 -2.154000 2.689000 
1 1 1   40   22   12 o   11.600   2.5030   11.810   3.5630   11.390   3.5160 0.4207000 5.006000 
1 1 1   40   22   13 o   55.360   0.6562   54.050   0.9729   56.670   0.8808 -2.614000 1.312000 
1 1 1   40   22   14 o   14.790   2.1830   12.990   3.4240   16.590   2.7090 -3.604000 4.365000 
1 1 1   40   22   15 o   66.640   0.6080   65.920   0.8515   67.370   0.8681 -1.445000 1.216000 
1 1 1   40   22   16 o   28.270   1.1190   27.760   1.5870   28.780   1.5790 -1.012000 2.238000 
1 1 1   40   22   17 o   32.730   0.9565   33.250   1.3620   32.200   1.3430 1.050000 1.913000 
1 1 1   40   22   18 o   50.400   0.9642   52.030   1.3670   48.770   1.3600 3.257000 1.928000 
1 1 1   40   22   19 o   51.000   0.6733   50.670   0.9569   51.330   0.9474 -0.6571000 1.347000 
1 1 1   40   22   20 o   30.480   1.0060   30.310   1.5210   30.640   1.3160 -0.3326000 2.011000 
1 1 1   40   22   21 o   16.810   1.8750   19.160   2.2830   14.470   2.9740 4.685000 3.749000 
1 1 1   40   22   22 o   27.560   1.1230   28.180   1.6080   26.930   1.5670 1.253000 2.245000 
1 1 1   40   22   23 o   23.930   1.2680   25.630   1.6000   22.230   1.9670 3.401000 2.535000 
1 1 1   40   22   24 o   33.610   0.9431   33.100   1.4180   34.120   1.2430 -1.023000 1.886000 
1 1 1   40   22   25 o   12.940   2.2930   14.730   3.0810   11.160   3.3980 3.568000 4.586000 
1 1 1   40   22   26 o   8.3290   2.3120   8.1500   3.2500   8.5080   3.2890 -0.3588000 4.624000 
1 1 1   40   22   27 o   8.7170   2.3890   8.7180   3.4900   8.7170   3.2640 0.6199000E-03 4.779000 
1 1 1   40   22   28 f   18.310   1.6580   16.400   2.6830   20.220   1.9510 -3.822000 3.317000 
1 1 1   40   22   29 o   18.980   1.4930   20.100   1.9240   17.870   2.2840 2.224000 2.986000 
1 1 1   40   22   30 o   30.150   1.0720   29.520   1.6660   30.790   1.3490 -1.264000 2.144000 
1 1 1   40   22   31 o   9.7900   2.1830   7.8170   3.1810   11.760   2.9900 -3.946000 4.366000 
1 1 1   40   22   32 o   32.560   0.8765   32.510   1.2810   32.600   1.1970 -0.8710000E-01 1.753000 
1 1 1   40   22   33 o   17.100   1.6680   17.900   2.4450   16.290   2.2690 1.602000 3.336000 
1 1 1   40   22   34 o   6.4280   1.9440   4.5180   2.2490   8.3380   3.1720 -3.820000 3.888000 
1 1 1   40   22   35 o   12.040   3.3370   12.040   3.3370  ?   ?       ?      ? 
1 1 1   40   22   36 o   26.430   1.0640   26.530   1.5030   26.330   1.5070 0.2024000 2.129000 
1 1 1   40   22   37 o   6.0640   1.9660   6.3440   2.8700   5.7840   2.6880 0.5601000 3.932000 
1 1 1   40   22   38 o   12.850   2.2090   13.070   3.1720   12.640   3.0750 0.4344000 4.418000 
1 1 1   40   22   39 o   18.420   1.6210   16.650   2.5630   20.180   1.9860 -3.529000 3.243000 
1 1 1   40   22   40 o   19.290   1.6590   19.240   2.4900   19.330   2.1940 -0.9668000E-01 3.319000 
1 1 1   40   23    0 o   34.960   1.4020   34.960   1.4020   34.960   1.4020 0.000000 0.000000 
1 1 1   40   23    1 o   17.740   1.9830   17.980   2.5570   17.490   3.0320 0.4909000 3.967000 
1 1 1   40   23    2 o   10.520   2.5390   9.9580   3.5990   11.090   3.5820 -1.132000 5.078000 
1 1 1   40   23    3 f   70.060   0.6312   69.520   0.8935   70.600   0.8919 -1.080000 1.262000 
1 1 1   40   23    4 o   44.370   0.8047   44.860   1.1300   43.890   1.1460 0.9722000 1.609000 
1 1 1   40   23    5 o   59.310   0.6797   58.640   0.9803   59.980   0.9417 -1.340000 1.359000 
1 1 1   40   23    6 o   24.390   1.3560   23.570   1.8860   25.200   1.9490 -1.633000 2.713000 
1 1 1   40   23    7 o   32.130   1.0540   33.780   1.4090   30.480   1.5680 3.296000 2.109000 
1 1 1   40   23    8 o   23.700   1.3810   21.880   1.9900   25.510   1.9160 -3.624000 2.763000 
1 1 1   40   23    9 o   13.420   2.3420   10.790   3.5340   16.040   3.0740 -5.250000 4.684000 
1 1 1   40   23   10 o   20.110   1.6410   18.710   2.4530   21.510   2.1800 -2.801000 3.282000 
1 1 1   40   23   11 o   15.130   2.1550   10.650   3.5710   19.610   2.4150 -8.968000 4.311000 
1 1 1   40   23   12 o   20.370   1.6170   20.200   2.4030   20.540   2.1650 -0.3340000 3.235000 
1 1 1   40   23   13 o   38.630   0.8742   38.850   1.2770   38.410   1.1950 0.4388000 1.748000 
1 1 1   40   23   14 o   29.340   1.0570   29.000   1.5140   29.670   1.4750 -0.6676000 2.114000 
1 1 1   40   23   15 o   59.540   0.7948   56.470   1.3040   62.610   0.9094 -6.135000 1.590000 
1 1 1   40   23   16 o   21.860   2.1630   17.440   3.8990   26.280   1.8750 -8.839000 4.326000 
1 1 1   40   23   17 o   8.4260   2.3030   7.0300   3.1230   9.8230   3.3840 -2.793000 4.605000 
1 1 1   40   23   18 o   50.210   0.6838   50.450   0.9821   49.970   0.9518 0.4828000 1.368000 
1 1 1   40   23   19 o   30.560   1.0270   32.050   1.4310   29.080   1.4720 2.968000 2.053000 
1 1 1   40   23   20 o   26.830   1.1420   27.450   1.6460   26.220   1.5830 1.233000 2.283000 
1 1 1   40   23   21 o   12.320   2.3160   10.740   3.4470   13.900   3.0940 -3.158000 4.632000 
1 1 1   40   23   22 o   29.080   1.0690   28.100   1.5950   30.070   1.4230 -1.968000 2.138000 
1 1 1   40   23   23 o   22.450   1.3620   20.800   2.0740   24.090   1.7650 -3.289000 2.724000 
1 1 1   40   23   24 o   44.340   0.9690   43.990   1.2600   44.700   1.4730 -0.7097000 1.938000 
1 1 1   40   23   25 o   6.0130   2.8590  ?   ?    6.0130   2.8590      ?      ? 
1 1 1   40   23   26 o   27.300   1.0540   26.790   1.5520   27.810   1.4270 -1.018000 2.108000 
1 1 1   40   23   27 o   8.5710   2.2920   9.2150   3.3200   7.9260   3.1590 1.289000 4.583000 
1 1 1   40   23   28 o   12.940   2.3320   12.810   3.5570   13.080   3.0180 -0.2665000 4.665000 
1 1 1   40   23   29 o   22.550   1.4790   20.460   2.4960   24.640   1.5870 -4.185000 2.958000 
1 1 1   40   23   30 o   12.920   2.0820   14.700   2.7240   11.140   3.1490 3.557000 4.164000 
1 1 1   40   23   31 o   17.950   1.5650   16.950   2.4150   18.960   1.9920 -2.001000 3.130000 
1 1 1   40   23   32 o   44.610   0.7168   44.640   1.0640   44.570   0.9609 0.7281000E-01 1.434000 
1 1 1   40   23   33 o   9.7730   2.1780   7.0190   3.0630   12.530   3.0960 -5.508000 4.355000 
1 1 1   40   23   34 o   10.010   1.9700   6.2750   2.8840   13.740   2.6840 -7.461000 3.940000 
1 1 1   40   23   35 o   32.060   0.9100   32.190   1.2680   31.930   1.3060 0.2650000 1.820000 
1 1 1   40   23   36 o   12.050   2.2090   13.050   2.9810   11.050   3.2600 1.999000 4.417000 
1 1 1   40   23   37 o   25.450   1.1340   22.660   1.7990   28.240   1.3820 -5.578000 2.268000 
1 1 1   40   23   38 o   6.8950   2.1540   6.6920   3.0470   7.0970   3.0450 -0.4042000 4.308000 
1 1 1   40   23   39 o   15.130   2.1470   16.010   3.0920   14.250   2.9810 1.761000 4.295000 
1 1 1   40   24    0 o   29.290   1.6960   29.290   1.6960   29.290   1.6960 0.000000 0.000000 
1 1 1   40   24    1 o   6.4350   2.1090   6.4980   2.9850   6.3720   2.9790 0.1260000 4.217000 
1 1 1   40   24    2 o   21.800   1.4930   22.500   2.0920   21.090   2.1320 1.406000 2.987000 
1 1 1   40   24    3 o   58.210   0.6826   57.910   0.9636   58.500   0.9672 -0.5862000 1.365000 
1 1 1   40   24    4 o   22.130   1.4810   21.580   2.1740   22.690   2.0120 -1.113000 2.962000 
1 1 1   40   24    5 o   69.920   0.6258   70.660   0.8955   69.180   0.8745 1.476000 1.252000 
1 1 1   40   24    6 f   19.980   1.6730   20.240   2.2910   19.710   2.4380 0.5282000 3.346000 
1 1 1   40   24    7 o   24.490   1.3150   24.960   1.8490   24.020   1.8700 0.9435000 2.630000 
1 1 1   40   24    8 o   16.810   1.9330   15.190   2.8830   18.420   2.5750 -3.231000 3.866000 
1 1 1   40   24    9 o   48.770   0.7342   48.470   1.0230   49.070   1.0530 -0.6036000 1.468000 
1 1 1   40   24   10 o   17.360   1.9580   18.420   2.6250   16.310   2.9060 2.117000 3.916000 
1 1 1   40   24   11 o   58.180   0.6658   58.390   0.9403   57.970   0.9427 0.4288000 1.332000 
1 1 1   40   24   12 o   22.910   1.4440   23.600   2.0540   22.230   2.0310 1.361000 2.889000 
1 1 1   40   24   13 o   80.900   0.6489   81.470   0.8545   80.320   0.9769 1.149000 1.298000 
1 1 1   40   24   14 o   32.970   1.0210   35.880   1.4310   30.060   1.4560 5.824000 2.041000 
1 1 1   40   24   15 o   11.670   2.4660   9.6260   3.6560   13.720   3.3090 -4.091000 4.932000 
1 1 1   40   24   16 o   14.800   2.2320   13.300   3.3690   16.300   2.9280 -2.991000 4.464000 
1 1 1   40   24   17 o   33.440   0.9439   33.320   1.3630   33.550   1.3060 -0.2286000 1.888000 
1 1 1   40   24   18 o   30.240   1.0140   31.660   1.4030   28.820   1.4650 2.842000 2.028000 
1 1 1   40   24   19 o   9.7930   2.4170   10.870   3.5150   8.7140   3.3200 2.159000 4.835000 
1 1 1   40   24   20 o   25.150   1.1850   23.450   1.8150   26.840   1.5230 -3.390000 2.369000 
1 1 1   40   24   21 o   9.7010   2.2260   12.350   3.2230   7.0550   3.0730 5.293000 4.453000 
1 1 1   40   24   22 o   11.280   2.3610   9.8200   3.4650   12.730   3.2090 -2.914000 4.723000 
1 1 1   40   24   23 o   19.930   1.8960   20.560   3.1140   19.300   2.1650 1.259000 3.793000 
1 1 1   40   24   24 o   33.330   0.9191   34.130   1.3190   32.540   1.2800 1.586000 1.838000 
1 1 1   40   24   25 o   13.400   2.1270   14.290   2.8160   12.500   3.1880 1.790000 4.253000 
1 1 1   40   24   26 o   37.990   0.7989   36.800   1.1980   39.170   1.0570 -2.370000 1.598000 
1 1 1   40   24   27 o   9.9690   2.3330   10.650   3.3280   9.2890   3.2720 1.359000 4.667000 
1 1 1   40   24   28 o   15.570   1.9840   14.300   3.1900   16.830   2.3610 -2.536000 3.968000 
1 1 1   40   24   29 o   9.3900   2.2670   8.5000   3.2080   10.280   3.2030 -1.779000 4.534000 
1 1 1   40   24   30 o   19.830   1.4410   18.820   2.2220   20.840   1.8350 -2.026000 2.882000 
1 1 1   40   24   31 o   30.080   0.9665   28.700   1.4950   31.460   1.2250 -2.758000 1.933000 
1 1 1   40   24   32 o   29.930   1.1210   29.410   1.7650   30.440   1.3820 -1.036000 2.241000 
1 1 1   40   24   33 o   5.3270   1.8160   4.8870   2.4370   5.7660   2.6940 -0.8783000 3.633000 
1 1 1   40   24   34 o   23.210   1.2000   22.730   1.7840   23.700   1.6050 -0.9673000 2.400000 
1 1 1   40   24   35 o   19.380   1.4370   18.110   2.1760   20.650   1.8790 -2.543000 2.875000 
1 1 1   40   24   36 o   9.6050   2.2940   7.8330   3.2860   11.380   3.2020 -3.544000 4.588000 
1 1 1   40   24   37 o   23.920   1.2830   25.000   1.8250   22.850   1.8020 2.148000 2.565000 
1 1 1   40   24   38 o   26.680   1.0490   26.520   1.4690   26.850   1.4970 -0.3260000 2.098000 
1 1 1   40   24   39 o   20.810   1.6260   20.240   2.3870   21.380   2.2100 -1.134000 3.253000 
1 1 1   40   25    0 o   14.520   3.4080   14.520   3.4080   14.520   3.4080 0.000000 0.000000 
1 1 1   40   25    1 o   34.440   1.0030   33.920   1.4090   34.960   1.4290 -1.038000 2.006000 
1 1 1   40   25    2 o   27.960   1.1840   27.580   1.7260   28.340   1.6210 -0.7607000 2.367000 
1 1 1   40   25    3 o   47.830   0.7757   47.490   1.1260   48.180   1.0680 -0.6865000 1.551000 
1 1 1   40   25    4 o   31.290   1.0300   31.530   1.4900   31.060   1.4230 0.4710000 2.061000 
1 1 1   40   25    5 o   66.380   0.6289   66.470   0.9038   66.290   0.8749 0.1805000 1.258000 
1 1 1   40   25    6 o   21.110   1.5620   22.690   1.9450   19.530   2.4450 3.155000 3.124000 
1 1 1   40   25    7 o   35.260   0.9355   36.950   1.2850   33.570   1.3600 3.383000 1.871000 
1 1 1   40   25    8 o   14.380   2.2440   14.010   3.0940   14.740   3.2510 -0.7263000 4.488000 
1 1 1   40   25    9 o   39.830   0.8466   40.020   1.2140   39.630   1.1800 0.3901000 1.693000 
1 1 1   40   25   10 o   23.450   1.4110   25.770   1.7960   21.120   2.1760 4.654000 2.821000 
1 1 1   40   25   11 f   49.280   0.7322   48.930   1.0390   49.640   1.0320 -0.7163000 1.464000 
1 1 1   40   25   12 o   32.570   1.0210   31.550   1.5510   33.590   1.3290 -2.039000 2.043000 
1 1 1   40   25   13 o   59.630   0.6415   59.590   0.9167   59.660   0.8976 -0.6273000E-01 1.283000 
1 1 1   40   25   14 o   50.980   0.6811   51.010   0.9492   50.960   0.9770 0.5153000E-01 1.362000 
1 1 1   40   25   15 o   22.820   1.3340   23.910   1.8080   21.730   1.9630 2.189000 2.669000 
1 1 1   40   25   16 o   31.900   1.0160   32.110   1.4620   31.690   1.4130 0.4190000 2.033000 
1 1 1   40   25   17 o   11.500   2.3530   9.6250   3.4940   13.370   3.1530 -3.746000 4.707000 
1 1 1   40   25   18 o   9.3530   2.3670   9.0330   3.3750   9.6720   3.3200 -0.6390000 4.734000 
1 1 1   40   25   19 o   7.6940   2.2010   6.2670   2.8450   9.1210   3.3580 -2.853000 4.401000 
1 1 1   40   25   20 o   45.270   0.6973   44.650   1.0220   45.890   0.9488 -1.240000 1.395000 
1 1 1   40   25   21 o   16.790   1.8050   13.910   2.9850   19.680   2.0300 -5.771000 3.610000 
1 1 1   40   25   22 o   13.450   2.0160   7.9370   3.4090   18.960   2.1540 -11.02000 4.032000 
1 1 1   40   25   23 o   6.2670   2.0210   6.5810   2.9400   5.9530   2.7730 0.6286000 4.041000 
1 1 1   40   25   24 o   25.050   1.1490   25.350   1.6380   24.750   1.6110 0.6063000 2.297000 
1 1 1   40   25   25 o   5.0030   1.7170   4.4640   2.2150   5.5420   2.6230 -1.078000 3.434000 
1 1 1   40   25   26 o   13.470   2.1530   10.370   3.5830   16.570   2.3880 -6.196000 4.306000 
1 1 1   40   25   27 o   15.710   1.8100   15.030   2.7650   16.380   2.3370 -1.351000 3.621000 
1 1 1   40   25   28 o   24.630   1.1090   23.700   1.5950   25.560   1.5420 -1.853000 2.219000 
1 1 1   40   25   29 o   7.5840   2.0830   9.6570   3.2650   5.5120   2.5870 4.145000 4.166000 
1 1 1   40   25   30 o   25.140   1.1290   24.750   1.6850   25.540   1.5030 -0.7939000 2.258000 
1 1 1   40   25   31 o   19.200   1.5940   18.010   2.5290   20.380   1.9410 -2.363000 3.188000 
1 1 1   40   25   32 o   9.0630   2.3170   10.750   3.4230   7.3730   3.1220 3.381000 4.633000 
1 1 1   40   25   33 o   8.2140   2.4700   8.6640   3.7900   7.7640   3.1670 0.9001000 4.939000 
1 1 1   40   25   34 o   24.950   1.1760   24.820   1.7910   25.090   1.5260 -0.2654000 2.353000 
1 1 1   40   25   35 o   6.2940   2.0340   6.7420   3.0360   5.8450   2.7080 0.8972000 4.068000 
1 1 1   40   25   36 o   9.7290   2.2640   8.1180   3.1020   11.340   3.2980 -3.223000 4.528000 
1 1 1   40   25   37 o   13.820   2.0120   12.970   2.9690   14.670   2.7150 -1.701000 4.024000 
1 1 1   40   25   38 o   19.760   1.4390   18.400   2.1700   21.120   1.8920 -2.719000 2.879000 
1 1 1   40   26    0 o   20.700   2.1380   20.700   2.1380   20.700   2.1380 0.000000 0.000000 
1 1 1   40   26    1 o   36.700   0.9141   35.980   1.2690   37.430   1.3160 -1.449000 1.828000 
1 1 1   40   26    2 o   19.240   1.7220   19.450   2.4020   19.020   2.4670 0.4361000 3.443000 
1 1 1   40   26    3 o   38.360   0.8698   38.690   1.2700   38.030   1.1890 0.6580000 1.740000 
1 1 1   40   26    4 o   15.170   2.1870   15.310   3.1990   15.030   2.9840 0.2787000 4.374000 
1 1 1   40   26    5 o   48.700   0.7455   49.950   1.0730   47.450   1.0350 2.501000 1.491000 
1 1 1   40   26    6 o   35.670   0.9271   34.860   1.3220   36.480   1.3000 -1.619000 1.854000 
1 1 1   40   26    7 o   49.490   0.7452   50.430   1.0480   48.540   1.0590 1.890000 1.490000 
1 1 1   40   26    8 o   48.140   0.8523   47.140   1.1940   49.150   1.2160 -2.016000 1.705000 
1 1 1   40   26    9 o   45.040   0.8295   45.650   1.0820   44.430   1.2570 1.228000 1.659000 
1 1 1   40   26   10 o   25.010   1.3170   25.670   1.8400   24.350   1.8860 1.318000 2.635000 
1 1 1   40   26   11 o   66.350   0.6102   66.110   0.8689   66.600   0.8569 -0.4848000 1.220000 
1 1 1   40   26   12 o   48.850   0.6955   48.730   1.0150   48.970   0.9512 -0.2446000 1.391000 
1 1 1   40   26   13 o   40.880   0.8035   40.980   1.1590   40.780   1.1140 0.1924000 1.607000 
1 1 1   40   26   14 o   33.750   0.9428   33.760   1.3510   33.740   1.3150 0.1254000E-01 1.886000 
1 1 1   40   26   15 o   18.190   1.6970   19.860   2.1610   16.520   2.6180 3.344000 3.395000 
1 1 1   40   26   16 o   7.8050   2.2230   8.8340   3.2720   6.7770   3.0110 2.057000 4.446000 
1 1 1   40   26   17 o   26.650   1.1080   27.120   1.6220   26.180   1.5090 0.9401000 2.215000 
1 1 1   40   26   18 o   11.540   2.3490   11.980   3.2710   11.090   3.3720 0.8941000 4.697000 
1 1 1   40   26   19 o   7.4010   2.1400   8.8380   3.2610   5.9630   2.7720 2.876000 4.280000 
1 1 1   40   26   20 o   51.640   0.8928   62.360   1.1910   40.920   1.3310 21.44000 1.786000 
1 1 1   40   26   21 o   7.9940   3.2910  ?   ?    7.9940   3.2910      ?      ? 
1 1 1   40   26   22 o   12.940   2.1360   10.630   3.4020   15.260   2.5840 -4.631000 4.273000 
1 1 1   40   26   23 o   6.2670   2.0030   5.9690   2.7400   6.5650   2.9210 -0.5957000 4.005000 
1 1 1   40   26   24 o   6.2130   1.9300   8.1480   3.2180   4.2780   2.1320 3.870000 3.860000 
1 1 1   40   26   25 o   32.420   0.9881   31.800   1.5560   33.040   1.2180 -1.248000 1.976000 
1 1 1   40   26   26 o   41.710   0.7752   41.910   1.1720   41.520   1.0140 0.3880000 1.550000 
1 1 1   40   26   27 o   18.970   1.4810   17.230   2.3510   20.710   1.8020 -3.480000 2.962000 
1 1 1   40   26   28 o   17.080   1.6070   17.550   2.2370   16.610   2.3070 0.9446000 3.214000 
1 1 1   40   26   29 o   11.510   2.2220   10.280   3.2730   12.750   3.0060 -2.470000 4.444000 
1 1 1   40   26   30 o   12.780   2.3250   14.330   2.9870   11.230   3.5630 3.103000 4.650000 
1 1 1   40   26   31 o   9.6490   2.6540   11.560   4.2190   7.7340   3.2190 3.830000 5.307000 
1 1 1   40   26   32 o   10.450   2.6390   13.160   4.2330   7.7330   3.1550 5.430000 5.279000 
1 1 1   40   26   33 o   8.6440   2.1520   6.3630   2.8860   10.920   3.1930 -4.561000 4.304000 
1 1 1   40   26   34 o   22.430   1.2310   21.550   1.7940   23.310   1.6850 -1.765000 2.461000 
1 1 1   40   26   35 f   12.910   2.1190   10.970   3.2140   14.860   2.7630 -3.892000 4.239000 
1 1 1   40   26   36 f   13.820   2.0030   13.060   2.8780   14.580   2.7850 -1.525000 4.005000 
1 1 1   40   26   37 o   22.060   1.3000   22.040   1.8200   22.070   1.8580 -0.3017000E-01 2.601000 
1 1 1   40   27    0 o   9.4000   3.4600   9.4000   3.4600   9.4000   3.4600 0.000000 0.000000 
1 1 1   40   27    1 o   34.380   1.0290   33.710   1.5570   35.040   1.3460 -1.332000 2.059000 
1 1 1   40   27    2 o   17.670   2.4330   19.810   2.6660   15.520   4.0700 4.287000 4.866000 
1 1 1   40   27    3 o   23.760   1.4600   21.730   2.0750   25.790   2.0540 -4.068000 2.920000 
1 1 1   40   27    4 f   7.9270   2.3990   6.9670   3.1490   8.8870   3.6190 -1.920000 4.797000 
1 1 1   40   27    5 o   31.590   1.0840   32.180   1.5910   31.000   1.4730 1.182000 2.168000 
1 1 1   40   27    6 o   27.350   1.2240   25.620   1.8780   29.070   1.5720 -3.450000 2.449000 
1 1 1   40   27    7 o   59.660   0.6501   60.270   0.9228   59.060   0.9158 1.209000 1.300000 
1 1 1   40   27    8 o   33.210   0.9903   32.820   1.4510   33.610   1.3480 -0.7892000 1.981000 
1 1 1   40   27    9 f   28.720   1.0770   27.990   1.5230   29.450   1.5230 -1.453000 2.154000 
1 1 1   40   27   10 o   37.230   0.8574   36.370   1.2410   38.080   1.1830 -1.707000 1.715000 
1 1 1   40   27   11 o   40.420   0.8158   40.730   1.1510   40.110   1.1570 0.6241000 1.632000 
1 1 1   40   27   12 o   34.770   0.8714   34.510   1.2370   35.030   1.2280 -0.5207000 1.743000 
1 1 1   40   27   13 o   17.590   1.9260   15.180   3.1380   19.990   2.2340 -4.808000 3.852000 
1 1 1   40   27   14 o   53.520   0.6831   53.740   0.9863   53.300   0.9453 0.4419000 1.366000 
1 1 1   40   27   15 o   7.2410   2.1840   6.5960   2.9250   7.8850   3.2450 -1.289000 4.369000 
1 1 1   40   27   16 o   25.080   1.1080   24.860   1.5880   25.310   1.5460 -0.4459000 2.216000 
1 1 1   40   27   17 o   14.260   2.0240   14.390   2.9580   14.120   2.7640 0.2692000 4.049000 
1 1 1   40   27   18 o   19.490   1.7230   25.160   1.6950   13.830   3.0010 11.33000 3.446000 
1 1 1   40   27   19 o   25.010   1.3510   24.610   1.9490   25.410   1.8700 -0.8034000 2.701000 
1 1 1   40   27   20 o   24.760   1.1690   23.270   1.7760   26.260   1.5210 -2.992000 2.338000 
1 1 1   40   27   21 o   26.630   1.0850   25.870   1.5920   27.380   1.4740 -1.509000 2.170000 
1 1 1   40   27   22 o   23.090   1.1990   23.160   1.7300   23.030   1.6610 0.1314000 2.398000 
1 1 1   40   27   23 o   6.2990   2.0160   6.0050   2.7740   6.5940   2.9260 -0.5893000 4.032000 
1 1 1   40   27   24 o   8.9780   2.4180   9.6510   3.5130   8.3040   3.3250 1.347000 4.837000 
1 1 1   40   27   25 o   28.890   1.1000   27.970   1.7990   29.810   1.2670 -1.833000 2.200000 
1 1 1   40   27   26 o   9.2940   2.3160   9.4590   3.2770   9.1290   3.2730 0.3293000 4.631000 
1 1 1   40   27   27 o   18.650   1.4560   17.510   2.2090   19.800   1.8970 -2.288000 2.912000 
1 1 1   40   27   28 o   19.080   1.5730   18.930   2.4180   19.230   2.0120 -0.2977000 3.146000 
1 1 1   40   27   29 o   15.050   2.2780   16.040   2.9970   14.060   3.4310 1.980000 4.555000 
1 1 1   40   27   30 o   27.030   1.1950   25.990   1.7480   28.070   1.6310 -2.086000 2.390000 
1 1 1   40   27   31 o   15.460   2.1150   16.670   2.6350   14.240   3.3080 2.433000 4.229000 
1 1 1   40   27   32 o   6.8860   1.9910   9.2270   3.2840   4.5440   2.2520 4.683000 3.982000 
1 1 1   40   27   33 o   10.900   2.1260   7.7140   3.1570   14.080   2.8490 -6.371000 4.253000 
1 1 1   40   27   34 o   9.0420   2.3360   8.6230   3.2640   9.4620   3.3420 -0.8390000 4.672000 
1 1 1   40   27   35 o   11.500   2.2570   9.6970   3.3220   13.300   3.0550 -3.604000 4.513000 
1 1 1   40   27   36 o   9.2010   2.3130   10.200   3.2750   8.2070   3.2680 1.989000 4.627000 
1 1 1   40   28    0 o   7.4320   3.2260   7.4320   3.2260   7.4320   3.2260 0.000000 0.000000 
1 1 1   40   28    1 o   42.200   0.7895   41.530   1.1660   42.880   1.0640 -1.352000 1.579000 
1 1 1   40   28    2 o   26.840   1.1730   26.230   1.6870   27.460   1.6310 -1.229000 2.347000 
1 1 1   40   28    3 o   23.920   1.3430   25.120   1.8170   22.720   1.9770 2.396000 2.685000 
1 1 1   40   28    4 o   35.970   0.9397   34.410   1.3230   37.530   1.3350 -3.120000 1.879000 
1 1 1   40   28    5 o   31.450   1.0240   32.690   1.3840   30.210   1.5090 2.475000 2.048000 
1 1 1   40   28    6 o   32.250   1.0130   31.320   1.4770   33.190   1.3870 -1.868000 2.026000 
1 1 1   40   28    7 o   35.920   0.8846   35.930   1.2730   35.900   1.2290 0.2805000E-01 1.769000 
1 1 1   40   28    8 o   8.0190   2.1870   5.7810   2.7320   10.260   3.4150 -4.477000 4.373000 
1 1 1   40   28    9 o   13.460   2.2080   13.090   3.2190   13.830   3.0240 -0.7414000 4.416000 
1 1 1   40   28   10 o   15.450   2.0810   17.380   2.4900   13.530   3.3350 3.846000 4.162000 
1 1 1   40   28   11 o   40.130   0.8002   40.540   1.1420   39.720   1.1220 0.8210000 1.600000 
1 1 1   40   28   12 o   25.140   1.2310   24.450   1.7900   25.840   1.6920 -1.391000 2.463000 
1 1 1   40   28   13 o   41.530   0.7712   41.630   1.0920   41.440   1.0890 0.1923000 1.542000 
1 1 1   40   28   14 o   38.900   0.8017   38.980   1.1730   38.810   1.0930 0.1669000 1.603000 
1 1 1   40   28   15 o   24.000   1.3300   25.400   1.9550   22.610   1.8020 2.791000 2.659000 
1 1 1   40   28   16 o   22.520   1.9990   19.860   3.1610   25.170   2.4480 -5.304000 3.998000 
1 1 1   40   28   17 o   32.380   0.9114   32.330   1.2730   32.430   1.3050 -0.1024000 1.823000 
1 1 1   40   28   18 o   15.430   1.9450   13.640   3.1090   17.230   2.3370 -3.592000 3.889000 
1 1 1   40   28   19 o   20.980   1.3510   20.630   1.8710   21.330   1.9500 -0.7039000 2.703000 
1 1 1   40   28   20 o   7.8570   2.2210   8.1880   3.1320   7.5260   3.1500 0.6621000 4.442000 
1 1 1   40   28   21 o   19.070   1.4600   18.460   2.2110   19.670   1.9070 -1.211000 2.920000 
1 1 1   40   28   22 o   39.490   0.7485   39.610   1.0460   39.360   1.0710 0.2538000 1.497000 
1 1 1   40   28   23 o   11.190   2.4360   9.0420   3.7050   13.340   3.1650 -4.293000 4.872000 
1 1 1   40   28   24 o   21.200   1.2850   19.040   1.9270   23.360   1.7010 -4.316000 2.570000 
1 1 1   40   28   25 o   17.380   1.6740   18.860   2.3300   15.890   2.4040 2.967000 3.348000 
1 1 1   40   28   26 o   7.2250   2.1770   6.8060   3.0710   7.6440   3.0870 -0.8387000 4.354000 
1 1 1   40   28   27 o   10.510   2.2520   11.870   3.0840   9.1410   3.2820 2.731000 4.504000 
1 1 1   40   28   28 o   30.060   0.9711   29.050   1.3930   31.070   1.3530 -2.024000 1.942000 
1 1 1   40   28   29 o   9.1670   2.4060   9.7490   3.2930   8.5860   3.5090 1.163000 4.813000 
1 1 1   40   28   30 o   30.460   1.0120   32.220   1.2460   28.700   1.5940 3.528000 2.023000 
1 1 1   40   28   31 f   10.750   2.2270   12.390   2.9770   9.1020   3.3120 3.290000 4.453000 
1 1 1   40   28   32 o   13.210   2.0770   11.440   3.2040   14.980   2.6460 -3.537000 4.155000 
1 1 1   40   28   33 o   8.6250   2.1540   11.000   3.2430   6.2500   2.8350 4.749000 4.308000 
1 1 1   40   28   34 o   7.8690   2.2040   6.6580   2.8940   9.0810   3.3240 -2.423000 4.407000 
1 1 1   40   28   35 o   16.860   1.7310   16.480   2.4420   17.250   2.4540 -0.7686000 3.462000 
1 1 1   40   29    0 o   22.350   1.9230   22.350   1.9230   22.350   1.9230 0.000000 0.000000 
1 1 1   40   29    1 o   19.680   1.5960   18.680   2.3680   20.680   2.1420 -1.995000 3.193000 
1 1 1   40   29    2 o   17.660   1.9500   17.470   2.7350   17.850   2.7800 -0.3788000 3.899000 
1 1 1   40   29    3 o   23.560   1.3230   24.350   1.8330   22.770   1.9080 1.581000 2.646000 
1 1 1   40   29    4 o   30.730   1.0540   28.320   1.6350   33.150   1.3320 -4.830000 2.108000 
1 1 1   40   29    5 o   38.090   0.9004   37.990   1.2930   38.180   1.2530 -0.1822000 1.801000 
1 1 1   40   29    6 o   37.290   0.8532   37.610   1.2250   36.970   1.1880 0.6408000 1.706000 
1 1 1   40   29    7 f   26.290   1.2130   27.380   1.7490   25.190   1.6790 2.191000 2.425000 
1 1 1   40   29    8 o   12.820   2.2640   15.200   2.9370   10.430   3.4460 4.763000 4.528000 
1 1 1   40   29    9 o   30.470   1.0540   30.310   1.5780   30.630   1.3970 -0.3175000 2.108000 
1 1 1   40   29   10 o   20.490   1.5190   19.200   2.3460   21.770   1.9310 -2.569000 3.038000 
1 1 1   40   29   11 o   13.820   2.0570   15.730   2.5790   11.900   3.2050 3.823000 4.114000 
1 1 1   40   29   12 o   28.880   1.0510   29.190   1.4920   28.580   1.4810 0.6151000 2.102000 
1 1 1   40   29   13 o   37.840   0.8338   38.160   1.1620   37.530   1.1960 0.6207000 1.668000 
1 1 1   40   29   14 o   25.800   1.6240   23.610   2.5640   27.990   1.9940 -4.378000 3.248000 
1 1 1   40   29   15 o   16.960   1.8800   12.740   3.2290   21.180   1.9270 -8.438000 3.760000 
1 1 1   40   29   16 o   12.640   2.2480   11.670   3.3460   13.610   3.0040 -1.945000 4.497000 
1 1 1   40   29   17 o   38.300   0.7829   36.350   1.1400   40.260   1.0730 -3.913000 1.566000 
1 1 1   40   29   18 o   9.4470   2.0500   6.1470   2.7840   12.750   3.0100 -6.599000 4.100000 
1 1 1   40   29   19 o   4.9700   1.7070   5.4850   2.6050   4.4560   2.2060 1.030000 3.413000 
1 1 1   40   29   20 o   33.050   0.8665   33.490   1.2170   32.610   1.2340 0.8743000 1.733000 
1 1 1   40   29   21 o   22.480   1.8190   13.830   3.1620   31.140   1.7980 -17.30000 3.637000 
1 1 1   40   29   22 f   23.210   1.3110   22.670   2.0720   23.740   1.6080 -1.068000 2.623000 
1 1 1   40   29   23 o   40.890   0.7576   41.480   1.1300   40.300   1.0090 1.186000 1.515000 
1 1 1   40   29   24 o   11.390   2.0280   7.8940   3.1500   14.890   2.5560 -6.996000 4.057000 
1 1 1   40   29   25 f   38.440   0.7852   38.470   1.1110   38.400   1.1090 0.7168000E-01 1.570000 
1 1 1   40   29   26 o   9.5660   2.2260   13.210   3.5120   5.9170   2.7370 7.297000 4.452000 
1 1 1   40   29   27 o   27.840   1.5930   18.160   2.6840   37.520   1.7190 -19.36000 3.187000 
1 1 1   40   29   28 o   9.2570   3.5350   9.2570   3.5350  ?   ?       ?      ? 
1 1 1   40   29   29 o   15.620   1.7800   15.100   2.5650   16.130   2.4670 -1.030000 3.559000 
1 1 1   40   29   30 o   16.010   1.7990   17.770   2.2460   14.250   2.8110 3.525000 3.598000 
1 1 1   40   29   31 o   12.420   2.1380   9.8680   3.2600   14.970   2.7660 -5.105000 4.275000 
1 1 1   40   29   32 o   7.1040   2.0900   7.0360   2.9920   7.1730   2.9210 -0.1372000 4.181000 
1 1 1   40   29   33 o   7.8340   2.1790   8.3200   3.2050   7.3490   2.9510 0.9713000 4.357000 
1 1 1   40   29   34 o   11.330   2.1610   13.200   2.9920   9.4470   3.1170 3.756000 4.321000 
1 1 1   40   30    0 f   18.780   2.6150   18.780   2.6150   18.780   2.6150 0.000000 0.000000 
1 1 1   40   30    1 o   42.320   0.7927   42.480   1.1340   42.150   1.1080 0.3309000 1.585000 
1 1 1   40   30    2 o   28.180   1.0940   29.000   1.5210   27.360   1.5720 1.647000 2.188000 
1 1 1   40   30    3 o   26.630   1.1810   27.500   1.6740   25.760   1.6670 1.734000 2.362000 
1 1 1   40   30    4 o   23.730   1.3230   23.250   1.8710   24.220   1.8720 -0.9632000 2.647000 
1 1 1   40   30    5 o   25.060   1.2440   26.340   1.6840   23.780   1.8310 2.558000 2.488000 
1 1 1   40   30    6 o   30.260   1.0460   29.450   1.5090   31.070   1.4490 -1.622000 2.092000 
1 1 1   40   30    7 o   25.660   1.1960   26.480   1.5820   24.830   1.7950 1.648000 2.393000 
1 1 1   40   30    8 o   8.4020   2.3540   8.7190   3.3500   8.0860   3.3070 0.6328000 4.707000 
1 1 1   40   30    9 o   27.070   1.1280   25.800   1.6330   28.340   1.5560 -2.534000 2.256000 
1 1 1   40   30   10 o   10.190   2.1980   6.3280   2.8590   14.050   3.3390 -7.723000 4.396000 
1 1 1   40   30   11 o   20.820   1.4910   20.420   2.1490   21.210   2.0660 -0.7923000 2.981000 
1 1 1   40   30   12 o   19.020   1.6020   19.320   2.1770   18.710   2.3490 0.6130000 3.203000 
1 1 1   40   30   13 o   15.790   1.8970   14.240   2.9840   17.340   2.3430 -3.107000 3.794000 
1 1 1   40   30   14 o   14.350   2.0940   15.500   2.7520   13.200   3.1570 2.298000 4.188000 
1 1 1   40   30   15 o   34.650   0.8449   35.380   1.2010   33.920   1.1890 1.459000 1.690000 
1 1 1   40   30   16 o   13.780   2.0540   15.420   2.7550   12.140   3.0470 3.288000 4.108000 
1 1 1   40   30   17 o   12.000   2.3370   10.910   3.5380   13.090   3.0560 -2.178000 4.675000 
1 1 1   40   30   18 o   12.680   2.5050   12.210   3.6240   13.140   3.4600 -0.9244000 5.010000 
1 1 1   40   30   19 o   28.240   1.2840   28.820   1.6230   27.660   1.9890 1.153000 2.568000 
1 1 1   40   30   20 o   7.9760   2.1610   4.8180   2.3500   11.140   3.6270 -6.318000 4.321000 
1 1 1   40   30   21 o   7.6470   2.2040   8.0970   3.1690   7.1970   3.0640 0.9006000 4.408000 
1 1 1   40   30   22 o   17.030   1.6090   16.110   2.4130   17.950   2.1290 -1.845000 3.218000 
1 1 1   40   30   23 o   21.460   1.2630   20.510   1.8890   22.410   1.6780 -1.902000 2.527000 
1 1 1   40   30   24 o   21.540   1.3370   19.590   2.0100   23.500   1.7640 -3.911000 2.674000 
1 1 1   40   30   25 o   27.710   1.2270   31.460   1.5600   23.970   1.8950 7.490000 2.454000 
1 1 1   40   30   26 o   19.330   2.0050   15.540   3.1930   23.120   2.4260 -7.576000 4.010000 
1 1 1   40   30   27 o   14.220   1.9440   14.110   2.7140   14.340   2.7830 -0.2309000 3.888000 
1 1 1   40   30   28 o   12.190   2.0630   11.470   3.1700   12.910   2.6400 -1.436000 4.125000 
1 1 1   40   30   29 o   11.730   2.2080   11.260   3.3260   12.200   2.9050 -0.9355000 4.416000 
1 1 1   40   30   30 o   12.460   2.0480   11.120   3.1600   13.800   2.6070 -2.679000 4.097000 
1 1 1   40   30   31 o   12.290   2.0610   11.200   3.1650   13.380   2.6410 -2.184000 4.122000 
1 1 1   40   30   32 o   9.6050   2.2060   7.5390   3.0630   11.670   3.1760 -4.133000 4.412000 
1 1 1   40   30   33 o   11.230   2.3350   11.360   3.2690   11.100   3.3360 0.2580000 4.671000 
1 1 1   40   31    0 f   51.080   0.9705   51.080   0.9705   51.080   0.9705 0.000000 0.000000 
1 1 1   40   31    1 o   40.860   0.8134   42.350   1.1300   39.370   1.1700 2.981000 1.627000 
1 1 1   40   31    2 o   40.710   0.8319   40.530   1.1650   40.900   1.1870 -0.3778000 1.664000 
1 1 1   40   31    3 o   30.470   1.0250   29.730   1.5070   31.200   1.3910 -1.474000 2.050000 
1 1 1   40   31    4 o   30.980   1.1310   30.330   1.7880   31.630   1.3870 -1.304000 2.263000 
1 1 1   40   31    5 o   43.930   0.7523   43.830   1.0530   44.020   1.0750 -0.1888000 1.505000 
1 1 1   40   31    6 o   18.130   1.9390   15.970   3.2890   20.280   2.0530 -4.307000 3.877000 
1 1 1   40   31    7 o   40.880   1.0940   41.030   1.5350   40.740   1.5600 0.2820000 2.189000 
1 1 1   40   31    8 o   20.030   1.8140   20.210   2.5480   19.840   2.5840 0.3774000 3.629000 
1 1 1   40   31    9 o   10.770   2.3250   11.860   3.2070   9.6840   3.3680 2.178000 4.650000 
1 1 1   40   31   10 o   9.1010   2.3600   9.7540   3.3450   8.4470   3.3300 1.308000 4.720000 
1 1 1   40   31   11 o   20.700   1.3510   21.070   1.8250   20.340   1.9910 0.7238000 2.701000 
1 1 1   40   31   12 f   10.560   2.3250   13.470   3.4080   7.6450   3.1640 5.827000 4.650000 
1 1 1   40   31   13 o   7.1710   2.2300   7.6940   3.3280   6.6480   2.9700 1.047000 4.461000 
1 1 1   40   31   14 o   8.1910   2.1450   10.100   3.2090   6.2860   2.8460 3.810000 4.289000 
1 1 1   40   31   15 o   40.340   0.8010   39.160   1.0440   41.510   1.2150 -2.349000 1.602000 
1 1 1   40   31   16 o   19.550   1.5960   21.310   1.8500   17.790   2.6010 3.520000 3.192000 
1 1 1   40   31   17 o   7.6570   2.2510   9.2550   3.4980   6.0590   2.8340 3.195000 4.502000 
1 1 1   40   31   18 o   6.5650   2.0160   8.7700   3.3990   4.3610   2.1690 4.410000 4.033000 
1 1 1   40   31   19 o   23.710   1.1520   24.220   1.5960   23.210   1.6630 1.013000 2.304000 
1 1 1   40   31   20 o   23.830   1.1830   22.950   1.8460   24.710   1.4810 -1.759000 2.367000 
1 1 1   40   31   21 o   9.4290   2.2890   9.8460   3.1990   9.0120   3.2760 0.8340000 4.579000 
1 1 1   40   31   22 o   20.920   1.2250   20.830   1.7260   21.010   1.7410 -0.1765000 2.451000 
1 1 1   40   31   24 o   24.180   1.4070   22.250   2.0770   26.110   1.8990 -3.865000 2.814000 
1 1 1   40   31   25 o   16.850   1.8140   15.990   2.4140   17.710   2.7080 -1.721000 3.628000 
1 1 1   40   31   26 o   9.9920   2.2700   8.7890   3.2150   11.190   3.2040 -2.405000 4.539000 
1 1 1   40   31   27 o   13.320   2.0290   14.320   2.7230   12.330   3.0090 1.992000 4.058000 
1 1 1   40   31   28 o   14.970   1.9390   14.060   2.9340   15.890   2.5350 -1.834000 3.877000 
1 1 1   40   31   29 o   14.210   1.9140   14.340   2.6940   14.070   2.7190 0.2759000 3.827000 
1 1 1   40   31   30 o   17.430   1.5570   17.830   2.1520   17.020   2.2510 0.8075000 3.114000 
1 1 1   40   31   31 o   11.720   2.1790   13.940   2.9180   9.4890   3.2360 4.453000 4.358000 
1 1 1   40   31   32 o   13.620   1.9630   14.140   2.7220   13.100   2.8300 1.038000 3.926000 
1 1 1   40   32    0 o   13.350   3.0980   13.350   3.0980   13.350   3.0980 0.000000 0.000000 
1 1 1   40   32    1 o   49.710   0.6917   48.830   0.9820   50.590   0.9745 -1.760000 1.383000 
1 1 1   40   32    2 o   30.650   1.0250   30.420   1.4690   30.870   1.4300 -0.4499000 2.050000 
1 1 1   40   32    3 o   34.150   0.9089   32.480   1.2970   35.820   1.2730 -3.346000 1.818000 
1 1 1   40   32    4 o   29.780   0.9876   30.080   1.4130   29.480   1.3800 0.6003000 1.975000 
1 1 1   40   32    5 o   16.960   1.8510   18.440   2.6060   15.490   2.6300 2.953000 3.703000 
1 1 1   40   32    6 o   28.060   1.0200   27.530   1.4390   28.580   1.4460 -1.040000 2.040000 
1 1 1   40   32    7 o   21.780   1.2720   20.720   1.8370   22.840   1.7610 -2.118000 2.545000 
1 1 1   40   32    8 o   39.340   0.7797   38.800   1.1020   39.870   1.1040 -1.067000 1.559000 
1 1 1   40   32    9 o   29.230   1.0170   28.300   1.4900   30.170   1.3850 -1.872000 2.034000 
1 1 1   40   32   10 o   7.8360   2.2810   8.2320   3.2910   7.4400   3.1600 0.7917000 4.563000 
1 1 1   40   32   11 o   12.090   2.0770   16.670   2.5360   7.5140   3.2890 9.156000 4.153000 
1 1 1   40   32   12 o   6.8120   2.1790   6.6420   2.9900   6.9830   3.1700 -0.3407000 4.357000 
1 1 1   40   32   13 o   22.550   1.7250   23.970   1.9960   21.130   2.8150 2.839000 3.451000 
1 1 1   40   32   14 o   21.770   1.8720   17.370   2.7720   26.180   2.5160 -8.803000 3.744000 
1 1 1   40   32   15 o   42.890   0.8635   46.130   1.1850   39.660   1.2560 6.476000 1.727000 
1 1 1   40   32   16 o   12.070   2.0390   10.890   3.2150   13.250   2.5100 -2.356000 4.079000 
1 1 1   40   32   17 o   7.5370   2.0980   9.1620   3.2570   5.9110   2.6450 3.251000 4.196000 
1 1 1   40   32   18 o   6.7050   1.9980   5.8510   2.7140   7.5590   2.9330 -1.707000 3.995000 
1 1 1   40   32   19 o   27.900   0.9903   26.890   1.4740   28.900   1.3230 -2.005000 1.981000 
1 1 1   40   32   20 o   21.350   1.3120   21.330   1.9250   21.370   1.7810 -0.3978000E-01 2.623000 
1 1 1   40   32   21 o   7.6240   2.1820   8.4200   3.1780   6.8290   2.9900 1.591000 4.364000 
1 1 1   40   32   22 o   19.560   1.6120   21.510   1.9380   17.610   2.5770 3.900000 3.224000 
1 1 1   40   32   23 o   9.0040   3.5980   9.0040   3.5980  ?   ?       ?      ? 
1 1 1   40   32   24 o   8.4260   2.3240   7.3260   3.1130   9.5260   3.4520 -2.200000 4.649000 
1 1 1   40   32   25 o   8.6780   2.2380   8.9860   3.1920   8.3700   3.1390 0.6153000 4.477000 
1 1 1   40   32   26 o   5.9410   1.9330   6.1910   2.8150   5.6920   2.6500 0.4983000 3.866000 
1 1 1   40   32   27 o   15.230   1.7400   15.050   2.5200   15.410   2.4000 -0.3590000 3.480000 
1 1 1   40   32   28 o   7.9840   2.2060   7.9070   3.1310   8.0600   3.1070 -0.1534000 4.411000 
1 1 1   40   32   29 o   17.610   1.5790   16.870   2.2940   18.340   2.1700 -1.469000 3.158000 
1 1 1   40   32   30 o   23.980   1.1620   24.680   1.5510   23.280   1.7310 1.405000 2.325000 
1 1 1   40   32   31 o   10.140   4.1730   10.140   4.1730  ?   ?       ?      ? 
1 1 1   40   33    0 o   13.670   3.0180   13.670   3.0180   13.670   3.0180 0.000000 0.000000 
1 1 1   40   33    1 o   26.950   1.0570   25.160   1.5750   28.740   1.4100 -3.573000 2.114000 
1 1 1   40   33    2 o   17.570   1.5480   17.400   2.2430   17.740   2.1350 -0.3350000 3.096000 
1 1 1   40   33    3 o   13.350   2.0700   15.890   2.6520   10.820   3.1800 5.075000 4.141000 
1 1 1   40   33    4 o   22.020   1.3170   25.580   1.5080   18.470   2.1590 7.105000 2.633000 
1 1 1   40   33    5 o   6.9980   2.1300   6.4660   2.8970   7.5300   3.1230 -1.064000 4.260000 
1 1 1   40   33    6 f   18.760   1.6270   19.910   2.3360   17.620   2.2640 2.283000 3.253000 
1 1 1   40   33    7 o   7.1590   2.1850   7.1380   3.1160   7.1790   3.0640 -0.4155000E-01 4.370000 
1 1 1   40   33    8 o   35.680   0.8877   35.940   1.3110   35.420   1.1980 0.5237000 1.775000 
1 1 1   40   33    9 o   25.130   1.3870   24.930   1.9890   25.330   1.9330 -0.4003000 2.773000 
1 1 1   40   33   10 o   19.030   1.7690   18.460   2.5740   19.600   2.4260 -1.133000 3.537000 
1 1 1   40   33   11 o   23.840   1.4750   25.340   1.7710   22.350   2.3600 2.984000 2.951000 
1 1 1   40   33   12 o   7.6270   2.2070   10.190   3.6500   5.0630   2.4840 5.129000 4.415000 
1 1 1   40   33   13 o   20.090   1.4520   21.030   2.0110   19.160   2.0930 1.868000 2.903000 
1 1 1   40   33   14 o   11.440   2.2240   12.830   3.0280   10.060   3.2590 2.767000 4.449000 
1 1 1   40   33   15 o   27.030   0.9997   25.470   1.4920   28.580   1.3300 -3.106000 1.999000 
1 1 1   40   33   16 o   17.170   1.5950   17.470   2.1280   16.870   2.3750 0.5990000 3.189000 
1 1 1   40   33   17 o   18.600   1.5050   18.530   2.0730   18.670   2.1810 -0.1394000 3.009000 
1 1 1   40   33   18 o   13.140   2.1210   11.270   3.3330   15.010   2.6250 -3.737000 4.243000 
1 1 1   40   33   19 o   23.470   1.2560   24.350   1.7300   22.590   1.8200 1.763000 2.512000 
1 1 1   40   33   20 o   19.500   1.9070   19.590   2.7690   19.410   2.6240 0.1825000 3.815000 
1 1 1   40   33   21 o   13.740   2.0350   16.920   2.4490   10.560   3.2510 6.360000 4.071000 
1 1 1   40   33   22 o   20.020   1.5170   17.440   2.1470   22.600   2.1450 -5.154000 3.035000 
1 1 1   40   33   23 o   15.070   1.8140   14.580   2.6830   15.570   2.4420 -0.9878000 3.628000 
1 1 1   40   33   24 o   14.770   1.9030   16.610   2.3620   12.930   2.9850 3.680000 3.807000 
1 1 1   40   33   25 o   6.9700   2.0370   5.7410   2.6550   8.1990   3.0900 -2.457000 4.074000 
1 1 1   40   33   26 o   12.650   2.0350   12.470   2.9540   12.840   2.7990 -0.3639000 4.070000 
1 1 1   40   33   27 o   14.540   1.8230   14.770   2.4630   14.310   2.6870 0.4623000 3.645000 
1 1 1   40   33   28 o   13.000   2.0220   14.920   2.4880   11.080   3.1880 3.846000 4.044000 
1 1 1   40   33   29 o   12.550   2.1100   12.730   2.9630   12.370   3.0040 0.3636000 4.220000 
1 1 1   40   34    0 o   25.020   1.7550   25.020   1.7550   25.020   1.7550 0.000000 0.000000 
1 1 1   40   34    1 o   19.100   1.6260   16.680   2.6380   21.510   1.9030 -4.827000 3.253000 
1 1 1   40   34    2 o   21.170   1.3800   20.320   2.1520   22.030   1.7270 -1.712000 2.759000 
1 1 1   40   34    3 o   37.540   0.8436   36.270   1.3110   38.810   1.0620 -2.539000 1.687000 
1 1 1   40   34    4 o   22.430   1.3550   22.920   1.9510   21.930   1.8800 0.9931000 2.709000 
1 1 1   40   34    5 f   16.570   1.9570   20.960   2.2190   12.180   3.2240 8.786000 3.913000 
1 1 1   40   34    6 o   18.860   2.3610  ?   ?    18.860   2.3610      ?      ? 
1 1 1   40   34    7 o   18.990   1.7000   20.000   2.2090   17.970   2.5860 2.022000 3.401000 
1 1 1   40   34    8 o   6.1810   2.8180  ?   ?    6.1810   2.8180      ?      ? 
1 1 1   40   34    9 o   14.390   2.0470   15.360   2.5200   13.420   3.2260 1.939000 4.094000 
1 1 1   40   34   10 o   8.0330   2.2210   6.3800   2.9030   9.6870   3.3610 -3.307000 4.441000 
1 1 1   40   34   11 o   13.100   2.1740   15.420   2.7130   10.770   3.3960 4.646000 4.347000 
1 1 1   40   34   12 o   12.880   2.1000   14.900   2.7050   10.870   3.2130 4.025000 4.200000 
1 1 1   40   34   13 o   9.0670   2.2290   10.350   3.1770   7.7790   3.1270 2.576000 4.458000 
1 1 1   40   34   14 o   9.2740   2.2960   8.7750   3.2390   9.7730   3.2560 -0.9972000 4.592000 
1 1 1   40   34   15 o   14.030   1.9400   13.550   2.8870   14.500   2.5930 -0.9489000 3.880000 
1 1 1   40   34   16 f   6.4320   2.0200   5.6140   2.6430   7.2510   3.0550 -1.637000 4.040000 
1 1 1   40   34   17 o   15.450   1.9550   14.000   3.0270   16.890   2.4760 -2.895000 3.910000 
1 1 1   40   34   18 o   15.720   1.9070   16.870   2.5660   14.580   2.8210 2.284000 3.814000 
1 1 1   40   34   19 o   18.170   1.7800   21.020   2.0450   15.320   2.9150 5.706000 3.561000 
1 1 1   40   34   20 o   7.9590   2.3130   8.4200   3.2620   7.4970   3.2810 0.9235000 4.627000 
1 1 1   40   34   21 o   15.130   1.7940   15.110   2.5790   15.150   2.4940 -0.4208000E-01 3.588000 
1 1 1   40   34   22 o   22.670   1.1760   21.020   1.7440   24.330   1.5770 -3.317000 2.351000 
1 1 1   40   34   23 o   13.300   2.0300   13.300   2.7540   13.300   2.9820 -0.8102000E-02 4.059000 
1 1 1   40   34   24 o   10.200   2.1740   11.340   3.0160   9.0700   3.1300 2.268000 4.347000 
1 1 1   40   34   25 o   5.8500   1.8930   5.0990   2.4330   6.6020   2.9000 -1.503000 3.785000 
1 1 1   40   34   26 o   22.770   1.1620   23.570   1.5940   21.980   1.6920 1.596000 2.325000 
1 1 1   40   34   27 o   9.5880   2.2350   10.550   3.1620   8.6250   3.1580 1.925000 4.469000 
1 1 1   40   34   28 o   19.460   1.7120   16.560   2.7680   22.370   2.0160 -5.814000 3.424000 
1 1 1   40   35    0 o   24.200   1.6750   24.200   1.6750   24.200   1.6750 0.000000 0.000000 
1 1 1   40   35    1 o   8.6570   2.1940   6.5380   2.8990   10.780   3.2940 -4.238000 4.388000 
1 1 1   40   35    2 o   29.270   0.9544   29.160   1.3660   29.390   1.3340 -0.2347000 1.909000 
1 1 1   40   35    3 o   13.360   2.0550   15.730   2.5930   10.990   3.1890 4.738000 4.110000 
1 1 1   40   35    4 o   25.250   1.1560   24.380   1.5970   26.120   1.6710 -1.741000 2.311000 
1 1 1   40   35    5 o   11.360   2.3120   11.300   3.1630   11.420   3.3740 -0.1258000 4.625000 
1 1 1   40   35    6 o   16.460   1.7440   17.920   2.2240   14.990   2.6880 2.926000 3.489000 
1 1 1   40   35    7 o   36.410   0.7890   35.380   1.1000   37.430   1.1320 -2.042000 1.578000 
1 1 1   40   35    8 f   8.1240   2.0420   5.5250   2.5950   10.720   3.1540 -5.197000 4.084000 
1 1 1   40   35    9 o   7.1350   2.1250   7.7310   3.1060   6.5400   2.9000 1.192000 4.249000 
1 1 1   40   35   10 o   6.6300   2.0320   7.6210   3.0870   5.6390   2.6450 1.982000 4.065000 
1 1 1   40   35   11 o   5.8900   1.9130   6.2810   2.8240   5.4980   2.5820 0.7829000 3.826000 
1 1 1   40   35   12 o   12.520   2.1600   13.220   2.8210   11.820   3.2730 1.407000 4.321000 
1 1 1   40   35   13 o   11.490   2.1050   14.600   2.6860   8.3700   3.2410 6.231000 4.209000 
1 1 1   40   35   14 o   6.4900   2.0390   4.7740   2.3290   8.2050   3.3490 -3.431000 4.079000 
1 1 1   40   35   15 o   6.4280   2.0180   5.4900   2.5930   7.3660   3.0920 -1.876000 4.035000 
1 1 1   40   35   16 o   12.820   2.6180   13.570   3.6070   12.070   3.7970 1.496000 5.237000 
1 1 1   40   35   17 o   6.6430   2.1220   7.3890   3.2410   5.8970   2.7410 1.492000 4.245000 
1 1 1   40   35   18 o   27.350   1.1950   27.630   1.7410   27.060   1.6370 0.5746000 2.389000 
1 1 1   40   35   19 o   5.9700   1.9720   6.3300   2.9100   5.6110   2.6630 0.7186000 3.944000 
1 1 1   40   35   20 o   9.6120   2.3350   9.7050   3.2720   9.5190   3.3310 0.1859000 4.669000 
1 1 1   40   35   21 o   10.370   2.1260   7.9070   3.1040   12.840   2.9070 -4.931000 4.253000 
1 1 1   40   35   22 f   11.230   1.9610   8.2230   3.0660   14.240   2.4450 -6.015000 3.921000 
1 1 1   40   35   23 o   7.9690   2.1890   7.4640   3.0340   8.4750   3.1560 -1.011000 4.378000 
1 1 1   40   35   24 o   6.0600   1.8980   5.3120   2.5090   6.8090   2.8490 -1.497000 3.796000 
1 1 1   40   35   25 o   14.410   1.8580   12.290   3.0440   16.540   2.1320 -4.241000 3.717000 
1 1 1   40   35   26 o   13.250   1.9230   17.520   2.1910   8.9840   3.1600 8.538000 3.845000 
1 1 1   40   36    0 o   7.8390   3.1930   7.8390   3.1930   7.8390   3.1930 0.000000 0.000000 
1 1 1   40   36    1 f   10.550   2.3090   10.570   3.2600   10.530   3.2710 0.4347000E-01 4.618000 
1 1 1   40   36    2 o   19.680   1.3620   18.310   2.1000   21.060   1.7350 -2.748000 2.724000 
1 1 1   40   36    3 o   8.3070   2.2130   7.3700   3.0420   9.2450   3.2140 -1.875000 4.426000 
1 1 1   40   36    4 o   33.050   0.8885   33.810   1.2110   32.290   1.3000 1.520000 1.777000 
1 1 1   40   36    5 o   7.9550   2.2480   8.3180   3.2260   7.5910   3.1310 0.7271000 4.495000 
1 1 1   40   36    6 o   27.630   1.0280   27.870   1.4400   27.390   1.4690 0.4884000 2.057000 
1 1 1   40   36    7 o   24.310   1.1520   25.450   1.5190   23.170   1.7320 2.278000 2.304000 
1 1 1   40   36    8 o   8.6460   2.3090   8.5390   3.2810   8.7540   3.2480 -0.2157000 4.617000 
1 1 1   40   36    9 o   9.6490   2.2490   10.960   3.1820   8.3330   3.1780 2.631000 4.497000 
1 1 1   40   36   10 o   8.6810   2.2050   10.740   3.2770   6.6250   2.9510 4.111000 4.410000 
1 1 1   40   36   11 o   8.0420   2.1970   9.9580   3.3610   6.1260   2.8300 3.832000 4.394000 
1 1 1   40   36   12 o   9.8990   2.0870   14.060   3.1510   5.7370   2.7360 8.326000 4.173000 
1 1 1   40   36   13 o   10.190   2.1090   6.8770   2.9440   13.500   3.0200 -6.626000 4.218000 
1 1 1   40   36   14 o   5.4600   1.8460   4.8550   2.3850   6.0660   2.8200 -1.211000 3.693000 
1 1 1   40   36   15 o   15.010   1.9810   15.600   2.8350   14.410   2.7690 1.195000 3.962000 
1 1 1   40   36   16 o   6.0840   1.9760   4.8550   2.3520   7.3120   3.1750 -2.457000 3.951000 
1 1 1   40   36   17 o   9.6870   2.0950   6.4200   2.8750   12.950   3.0480 -6.535000 4.190000 
1 1 1   40   36   18 o   17.750   1.5990   18.710   2.0380   16.790   2.4650 1.921000 3.198000 
1 1 1   40   36   19 o   14.080   1.8690   13.000   2.8160   15.170   2.4580 -2.166000 3.738000 
1 1 1   40   36   20 o   8.5330   2.1820   9.9470   3.1630   7.1180   3.0050 2.828000 4.363000 
1 1 1   40   36   21 o   7.0590   2.0940   7.0410   2.9840   7.0770   2.9390 -0.3594000E-01 4.189000 
1 1 1   40   36   22 o   8.6260   2.1560   7.6270   3.0150   9.6250   3.0840 -1.997000 4.313000 
1 1 1   40   36   23 o   13.780   1.9170   13.620   2.7940   13.930   2.6260 -0.3179000 3.834000 
1 1 1   40   36   24 o   10.720   2.1140   9.0870   3.0800   12.340   2.8980 -3.257000 4.229000 
1 1 1   40   37    0 o   6.1420   2.8260   6.1420   2.8260   6.1420   2.8260 0.000000 0.000000 
1 1 1   40   37    1 o   7.6230   2.1840   8.3660   3.1840   6.8790   2.9910 1.487000 4.369000 
1 1 1   40   37    2 o   6.9870   1.9320   4.2670   2.1260   9.7080   3.2270 -5.441000 3.865000 
1 1 1   40   37    3 o   18.180   1.4740   17.360   2.1760   19.000   1.9890 -1.641000 2.948000 
1 1 1   40   37    4 o   5.0980   1.7580   4.2640   2.1250   5.9330   2.8000 -1.669000 3.515000 
1 1 1   40   37    5 o   18.930   1.8000   23.180   1.5480   14.680   3.2510 8.507000 3.601000 
1 1 1   40   37    6 o   16.730   1.7140   15.200   2.5380   18.260   2.3030 -3.057000 3.427000 
1 1 1   40   37    7 o   26.740   1.0910   25.020   1.5250   28.460   1.5600 -3.437000 2.182000 
1 1 1   40   37    8 o   11.880   2.5520   11.370   3.5810   12.380   3.6380 -1.015000 5.104000 
1 1 1   40   37    9 o   11.200   2.3430   10.780   3.1510   11.610   3.4680 -0.8284000 4.686000 
1 1 1   40   37   10 f   11.060   2.3100   14.320   3.2310   7.8010   3.3010 6.520000 4.619000 
1 1 1   40   37   11 o   7.1330   2.0500   4.6440   2.2730   9.6220   3.4120 -4.978000 4.100000 
1 1 1   40   37   12 o   8.7750   2.2590   10.990   3.4020   6.5570   2.9740 4.436000 4.519000 
1 1 1   40   37   13 o   4.9040   1.6700   4.5730   2.2300   5.2350   2.4850 -0.6617000 3.339000 
1 1 1   40   37   14 o   5.9610   1.9070   6.0900   2.7200   5.8320   2.6750 0.2580000 3.815000 
1 1 1   40   37   15 o   21.450   1.2180   21.450   1.7610   21.440   1.6840 0.1295000E-01 2.437000 
1 1 1   40   37   16 o   7.2460   2.0580   5.6300   2.6070   8.8630   3.1850 -3.232000 4.116000 
1 1 1   40   37   17 o   9.3120   2.2850   9.7280   3.2370   8.8960   3.2260 0.8320000 4.570000 
1 1 1   40   37   18 o   8.9260   2.1820   10.210   3.1240   7.6440   3.0460 2.564000 4.364000 
1 1 1   40   37   19 o   8.5340   2.1160   7.2220   2.9370   9.8460   3.0470 -2.625000 4.232000 
1 1 1   40   37   20 o   7.9880   2.1610   8.1140   3.0570   7.8630   3.0540 0.2519000 4.321000 
1 1 1   40   37   21 o   15.570   1.6570   13.690   2.7150   17.450   1.9010 -3.757000 3.315000 
1 1 1   40   37   22 o   7.0210   2.0890   6.3730   2.8140   7.6700   3.0880 -1.297000 4.177000 
1 1 1   40   38    0 o   5.7150   2.7440   5.7150   2.7440   5.7150   2.7440 0.000000 0.000000 
1 1 1   40   38    1 o   8.4910   2.1980   4.6750   2.3060   12.310   3.7430 -7.632000 4.396000 
1 1 1   40   38    2 o   13.350   2.1740   11.720   3.2060   14.980   2.9380 -3.254000 4.349000 
1 1 1   40   38    3 o   12.810   2.6150   11.650   3.5900   13.960   3.8050 -2.306000 5.231000 
1 1 1   40   38    4 o   6.0230   1.9290   7.6940   3.1910   4.3520   2.1670 3.342000 3.857000 
1 1 1   40   38    5 o   7.8130   2.1360   10.560   3.4840   5.0670   2.4720 5.494000 4.272000 
1 1 1   40   38    6 o   16.990   1.5650   18.990   1.9220   15.000   2.4720 3.994000 3.131000 
1 1 1   40   38    7 o   12.480   2.5540   12.000   3.3540   12.960   3.8540 -0.9636000 5.109000 
1 1 1   40   38    8 o   8.2350   2.2600   8.3670   3.1330   8.1020   3.2600 0.2646000 4.521000 
1 1 1   40   38    9 o   12.230   2.1420   13.130   2.8530   11.320   3.1960 1.805000 4.284000 
1 1 1   40   38   10 o   6.0670   1.9060   6.9890   2.9220   5.1450   2.4490 1.844000 3.812000 
1 1 1   40   38   11 o   8.6530   2.1300   10.620   3.1220   6.6910   2.8980 3.925000 4.260000 
1 1 1   40   38   12 o   19.740   1.2430   21.380   1.5870   18.090   1.9140 3.285000 2.486000 
1 1 1   40   38   13 o   10.860   2.2220   12.500   2.8320   9.2290   3.4250 3.270000 4.444000 
1 1 1   40   38   14 o   12.870   2.0630   10.330   3.0900   15.410   2.7330 -5.079000 4.125000 
1 1 1   40   38   15 f   20.180   1.2750   20.660   1.7790   19.700   1.8270 0.9599000 2.550000 
1 1 1   40   38   16 o   21.950   1.1510   21.230   1.7200   22.670   1.5300 -1.439000 2.302000 
1 1 1   40   38   17 o   7.3040   2.0000   5.3020   2.4840   9.3070   3.1350 -4.005000 4.000000 
1 1 1   40   38   18 o   8.0360   2.1770   8.6820   3.1590   7.3900   2.9950 1.292000 4.353000 
1 1 1   40   38   19 o   9.5960   2.2450   9.7530   3.1210   9.4390   3.2270 0.3143000 4.489000 
1 1 1   40   38   20 o   9.7260   2.1310   10.780   2.9680   8.6730   3.0590 2.107000 4.262000 
1 1 1   40   39    0 o   19.230   1.9770   19.230   1.9770   19.230   1.9770 0.000000 0.000000 
1 1 1   40   39    1 o   25.760   1.2150   24.880   1.7670   26.640   1.6690 -1.763000 2.431000 
1 1 1   40   39    2 o   19.280   1.5130   19.660   2.1670   18.900   2.1110 0.7586000 3.025000 
1 1 1   40   39    3 o   7.2710   2.1540   6.5770   2.9280   7.9660   3.1600 -1.389000 4.308000 
1 1 1   40   39    4 o   27.900   0.9753   28.070   1.4040   27.720   1.3540 0.3546000 1.951000 
1 1 1   40   39    5 o   8.6460   2.2920   8.3670   3.2610   8.9250   3.2230 -0.5581000 4.585000 
1 1 1   40   39    6 o   7.3880   2.1200   6.0260   2.7540   8.7500   3.2240 -2.724000 4.240000 
1 1 1   40   39    7 o   11.810   2.0940   13.540   2.7790   10.080   3.1320 3.457000 4.187000 
1 1 1   40   39    8 o   13.610   1.9000   15.440   2.3910   11.780   2.9530 3.657000 3.800000 
1 1 1   40   39    9 o   7.1070   2.0900   8.2650   3.1650   5.9480   2.7310 2.317000 4.180000 
1 1 1   40   39   10 o   8.6220   2.0590   10.820   3.0120   6.4260   2.8070 4.391000 4.117000 
1 1 1   40   39   11 o   18.120   1.4770   15.710   2.3560   20.540   1.7810 -4.829000 2.954000 
1 1 1   40   39   12 f   11.850   2.0410   10.410   3.0430   13.300   2.7200 -2.890000 4.081000 
1 1 1   40   39   13 o   8.7480   2.2040   7.2540   3.0370   10.240   3.1950 -2.988000 4.408000 
1 1 1   40   39   14 o   18.800   1.3450   18.710   1.9420   18.890   1.8610 -0.1809000 2.690000 
1 1 1   40   39   15 o   10.150   2.1440   9.4500   3.0010   10.850   3.0640 -1.400000 4.289000 
1 1 1   40   39   16 o   10.800   2.0600   11.720   2.7810   9.8860   3.0390 1.834000 4.119000 
1 1 1   40   39   17 o   11.440   2.0390   11.580   2.9080   11.300   2.8580 0.2822000 4.077000 
1 1 1   40   39   18 o   6.9440   2.1540   6.8720   3.0300   7.0170   3.0630 -0.1455000 4.309000 
1 1 1   40   40    0 o   26.890   2.0740   26.890   2.0740   26.890   2.0740 0.000000 0.000000 
1 1 1   40   40    1 o   9.4460   3.2580   9.4460   3.2580   9.4460   3.2580 0.000000 0.000000 
1 1 1   40   40    2 o   32.370   1.2020   32.370   1.2020   32.370   1.2020 0.000000 0.000000 
1 1 1   40   40    3 o   9.0100   3.1890   9.0100   3.1890   9.0100   3.1890 0.000000 0.000000 
1 1 1   40   40    4 o   31.440   1.2490   31.440   1.2490   31.440   1.2490 0.000000 0.000000 
1 1 1   40   40    5 o   5.3200   2.5330   5.3200   2.5330   5.3200   2.5330 0.000000 0.000000 
1 1 1   40   40    6 o   8.5750   3.2170   8.5750   3.2170   8.5750   3.2170 0.000000 0.000000 
1 1 1   40   40    7 f   8.3870   3.0730   8.3870   3.0730   8.3870   3.0730 0.000000 0.000000 
1 1 1   40   40    8 o   8.6720   3.1580   8.6720   3.1580   8.6720   3.1580 0.000000 0.000000 
1 1 1   40   40    9 o   8.0020   3.2150   8.0020   3.2150   8.0020   3.2150 0.000000 0.000000 
1 1 1   40   40   10 o   19.620   2.0450   19.620   2.0450   19.620   2.0450 0.000000 0.000000 
1 1 1   40   40   11 o   18.710   2.8130   18.710   2.8130   18.710   2.8130 0.000000 0.000000 
1 1 1   40   40   12 o   9.1920   3.5690   9.1920   3.5690   9.1920   3.5690 0.000000 0.000000 
1 1 1   40   40   13 o   8.4060   3.3970   8.4060   3.3970   8.4060   3.3970 0.000000 0.000000 
1 1 1   40   40   14 o   18.670   2.8250   18.670   2.8250   18.670   2.8250 0.000000 0.000000 
1 1 1   40   40   15 o   8.8440   3.9570   8.8440   3.9570   8.8440   3.9570 0.000000 0.000000 
1 1 1   41    0    0 o   64.530   1.2160   64.530   1.2160   64.530   1.2160 0.000000 0.000000 
1 1 1   41    0    1 o   23.410   1.7830   23.410   1.7830   23.410   1.7830 0.000000 0.000000 
1 1 1   41    0    2 o   22.900   1.8190   22.900   1.8190   22.900   1.8190 0.000000 0.000000 
1 1 1   41    0    3 o   36.220   1.3900   36.220   1.3900   36.220   1.3900 0.000000 0.000000 
1 1 1   41    0    4 o   12.460   3.1590   12.460   3.1590   12.460   3.1590 0.000000 0.000000 
1 1 1   41    0    5 o   8.4670   3.2930   8.4670   3.2930   8.4670   3.2930 0.000000 0.000000 
1 1 1   41    0    6 o   23.500   1.9440   23.500   1.9440   23.500   1.9440 0.000000 0.000000 
1 1 1   41    0    7 o   57.560   0.8533   57.560   0.8533   57.560   0.8533 0.000000 0.000000 
1 1 1   41    0    8 o   41.260   1.0280   41.260   1.0280   41.260   1.0280 0.000000 0.000000 
1 1 1   41    0    9 o   53.360   0.8837   53.360   0.8837   53.360   0.8837 0.000000 0.000000 
1 1 1   41    0   10 o   10.080   3.3260   10.080   3.3260   10.080   3.3260 0.000000 0.000000 
1 1 1   41    0   11 o   30.780   1.3250   30.780   1.3250   30.780   1.3250 0.000000 0.000000 
1 1 1   41    0   12 o   56.540   0.8746   56.540   0.8746   56.540   0.8746 0.000000 0.000000 
1 1 1   41    0   13 o   10.970   3.3360   10.970   3.3360   10.970   3.3360 0.000000 0.000000 
1 1 1   41    0   14 o   11.300   3.2350   11.300   3.2350   11.300   3.2350 0.000000 0.000000 
1 1 1   41    0   15 o   7.0740   3.0430   7.0740   3.0430   7.0740   3.0430 0.000000 0.000000 
1 1 1   41    0   16 o   74.380   0.7960   74.380   0.7960   74.380   0.7960 0.000000 0.000000 
1 1 1   41    0   17 o   62.230   0.8292   62.230   0.8292   62.230   0.8292 0.000000 0.000000 
1 1 1   41    0   18 o   22.820   1.8490   22.820   1.8490   22.820   1.8490 0.000000 0.000000 
1 1 1   41    0   19 o   64.720   0.8134   64.720   0.8134   64.720   0.8134 0.000000 0.000000 
1 1 1   41    0   20 o   59.310   0.8568   59.310   0.8568   59.310   0.8568 0.000000 0.000000 
1 1 1   41    0   21 o   47.490   0.9535   47.490   0.9535   47.490   0.9535 0.000000 0.000000 
1 1 1   41    0   22 o   69.140   0.8016   69.140   0.8016   69.140   0.8016 0.000000 0.000000 
1 1 1   41    0   23 o   27.250   1.5250   27.250   1.5250   27.250   1.5250 0.000000 0.000000 
1 1 1   41    0   24 o   8.3090   3.2280   8.3090   3.2280   8.3090   3.2280 0.000000 0.000000 
1 1 1   41    0   25 o   6.5420   2.9280   6.5420   2.9280   6.5420   2.9280 0.000000 0.000000 
1 1 1   41    0   26 f   21.260   1.9800   21.260   1.9800   21.260   1.9800 0.000000 0.000000 
1 1 1   41    0   27 o   59.000   0.8708   59.000   0.8708   59.000   0.8708 0.000000 0.000000 
1 1 1   41    0   29 o   34.440   1.6840   34.440   1.6840   34.440   1.6840 0.000000 0.000000 
1 1 1   41    0   30 o   23.910   1.7090   23.910   1.7090   23.910   1.7090 0.000000 0.000000 
1 1 1   41    0   31 o   14.510   2.7140   14.510   2.7140   14.510   2.7140 0.000000 0.000000 
1 1 1   41    0   32 o   53.720   0.8580   53.720   0.8580   53.720   0.8580 0.000000 0.000000 
1 1 1   41    0   33 o   7.9700   3.1700   7.9700   3.1700   7.9700   3.1700 0.000000 0.000000 
1 1 1   41    0   34 o   29.530   1.5420   29.530   1.5420   29.530   1.5420 0.000000 0.000000 
1 1 1   41    0   35 o   11.190   3.1740   11.190   3.1740   11.190   3.1740 0.000000 0.000000 
1 1 1   41    0   36 o   5.3070   2.5220   5.3070   2.5220   5.3070   2.5220 0.000000 0.000000 
1 1 1   41    0   37 o   19.150   2.0450   19.150   2.0450   19.150   2.0450 0.000000 0.000000 
1 1 1   41    0   38 o   24.190   1.6060   24.190   1.6060   24.190   1.6060 0.000000 0.000000 
1 1 1   41    0   39 f   18.810   1.9650   18.810   1.9650   18.810   1.9650 0.000000 0.000000 
1 1 1   41    0   40 o   15.730   2.4260   15.730   2.4260   15.730   2.4260 0.000000 0.000000 
1 1 1   41    0   41 o   23.130   2.0470   23.130   2.0470   23.130   2.0470 0.000000 0.000000 
1 1 1   41    0   42 o   18.080   2.2840   18.080   2.2840   18.080   2.2840 0.000000 0.000000 
1 1 1   41    0   43 o   17.630   2.2930   17.630   2.2930   17.630   2.2930 0.000000 0.000000 
1 1 1   41    0   44 o   13.800   2.7860   13.800   2.7860   13.800   2.7860 0.000000 0.000000 
1 1 1   41    0   45 o   7.3410   3.0010   7.3410   3.0010   7.3410   3.0010 0.000000 0.000000 
1 1 1   41    0   46 o   10.610   3.1800   10.610   3.1800   10.610   3.1800 0.000000 0.000000 
1 1 1   41    1    0 o   35.090   1.4130   35.090   1.4130   35.090   1.4130 0.000000 0.000000 
1 1 1   41    1    1 o   44.090   0.8411   44.320   1.1780   43.850   1.2010 0.4747000 1.682000 
1 1 1   41    1    2 o   54.870   0.6881   53.560   1.0500   56.170   0.8902 -2.609000 1.376000 
1 1 1   41    1    3 o   33.880   1.1360   32.000   1.7850   35.760   1.4080 -3.761000 2.273000 
1 1 1   41    1    4 o   45.200   0.7915   42.610   1.2390   47.780   0.9849 -5.174000 1.583000 
1 1 1   41    1    5 o   58.710   0.6019   58.370   0.8596   59.060   0.8427 -0.6903000 1.204000 
1 1 1   41    1    6 o   35.510   0.8544   35.720   1.2110   35.300   1.2050 0.4232000 1.709000 
1 1 1   41    1    7 o   40.390   0.7542   40.010   1.0870   40.770   1.0460 -0.7593000 1.508000 
1 1 1   41    1    8 o   23.840   1.2310   22.550   1.8400   25.130   1.6360 -2.586000 2.462000 
1 1 1   41    1    9 o   45.280   0.6946   45.390   0.9881   45.170   0.9764 0.2113000 1.389000 
1 1 1   41    1   10 o   30.250   0.9881   32.550   1.3270   27.950   1.4640 4.601000 1.976000 
1 1 1   41    1   11 o   34.060   0.8744   33.630   1.2290   34.490   1.2440 -0.8656000 1.749000 
1 1 1   41    1   12 o   48.120   0.6604   48.180   0.9229   48.070   0.9450 0.1148000 1.321000 
1 1 1   41    1   13 o   22.020   1.2720   22.650   1.7790   21.380   1.8200 1.272000 2.545000 
1 1 1   41    1   14 o   36.770   0.8216   37.680   1.1660   35.850   1.1570 1.831000 1.643000 
1 1 1   41    1   15 o   16.790   1.7510   16.910   2.4070   16.680   2.5440 0.2290000 3.502000 
1 1 1   41    1   16 o   29.190   0.9955   31.030   1.3230   27.340   1.4880 3.692000 1.991000 
1 1 1   41    1   17 o   26.420   1.0880   25.560   1.5820   27.270   1.4960 -1.707000 2.177000 
1 1 1   41    1   18 f   60.250   0.5881   60.000   0.8301   60.490   0.8334 -0.4919000 1.176000 
1 1 1   41    1   19 o   24.540   1.2040   27.050   1.5180   22.040   1.8690 5.010000 2.408000 
1 1 1   41    1   20 o   17.980   1.6280   19.650   2.1360   16.310   2.4570 3.338000 3.256000 
1 1 1   41    1   21 o   53.090   0.6400   52.940   0.8981   53.240   0.9120 -0.2952000 1.280000 
1 1 1   41    1   22 o   27.510   1.0620   26.840   1.5520   28.190   1.4490 -1.353000 2.123000 
1 1 1   41    1   23 o   51.130   0.6492   51.650   0.9153   50.610   0.9210 1.043000 1.298000 
1 1 1   41    1   24 o   8.7560   2.3060   10.090   3.3680   7.4180   3.1510 2.676000 4.612000 
1 1 1   41    1   25 o   27.240   1.0720   27.590   1.5290   26.890   1.5020 0.6969000 2.143000 
1 1 1   41    1   26 o   18.130   1.6160   17.730   2.3410   18.520   2.2290 -0.7917000 3.232000 
1 1 1   41    1   27 o   54.930   0.6373   54.670   0.8987   55.190   0.9037 -0.5201000 1.275000 
1 1 1   41    1   28 o   29.530   1.0100   28.490   1.4700   30.570   1.3850 -2.075000 2.020000 
1 1 1   41    1   29 o   44.980   0.9652   45.560   1.3170   44.400   1.4110 1.161000 1.930000 
1 1 1   41    1   30 o   14.340   2.0210   13.240   3.0210   15.450   2.6840 -2.208000 4.041000 
1 1 1   41    1   31 o   19.110   1.4770   20.530   1.8870   17.680   2.2740 2.846000 2.955000 
1 1 1   41    1   32 o   35.110   0.8310   34.340   1.2130   35.880   1.1360 -1.544000 1.662000 
1 1 1   41    1   33 o   13.030   2.0970   11.630   3.1500   14.430   2.7700 -2.794000 4.195000 
1 1 1   41    1   34 o   26.790   1.1210   27.910   1.6200   25.660   1.5490 2.252000 2.241000 
1 1 1   41    1   35 o   18.100   1.5150   18.630   2.0610   17.570   2.2220 1.058000 3.031000 
1 1 1   41    1   36 o   26.190   1.0890   25.820   1.5170   26.560   1.5640 -0.7471000 2.179000 
1 1 1   41    1   37 o   14.970   1.8840   13.780   2.8300   16.170   2.4880 -2.396000 3.768000 
1 1 1   41    1   38 o   27.110   1.0740   26.850   1.4590   27.360   1.5760 -0.5092000 2.148000 
1 1 1   41    1   39 o   17.690   1.5180   17.410   2.1270   17.980   2.1670 -0.5704000 3.037000 
1 1 1   41    1   40 o   13.660   2.0390   16.070   2.4970   11.250   3.2240 4.819000 4.077000 
1 1 1   41    1   41 o   24.210   1.1780   21.870   1.8160   26.540   1.5020 -4.667000 2.356000 
1 1 1   41    1   42 o   17.670   1.7950   18.150   2.2350   17.190   2.8090 0.9562000 3.590000 
1 1 1   41    1   43 o   19.610   1.4380   19.900   2.0180   19.320   2.0500 0.5839000 2.876000 
1 1 1   41    1   44 o   8.8880   2.2600   8.2220   3.1750   9.5540   3.2180 -1.332000 4.521000 
1 1 1   41    1   45 o   12.950   2.0210   13.220   2.8170   12.680   2.8990 0.5349000 4.042000 
1 1 1   41    1   46 o   8.2450   2.0440   5.5710   2.6000   10.920   3.1550 -5.348000 4.088000 
1 1 1   41    2    0 o   46.540   1.0090   46.540   1.0090   46.540   1.0090 0.000000 0.000000 
1 1 1   41    2    1 o  105.300   0.5997  105.400   0.8469  105.300   0.8492 0.1355000 1.199000 
1 1 1   41    2    2 o   34.810   1.0840   35.440   1.7570   34.180   1.2700 1.257000 2.168000 
1 1 1   41    2    3 o   33.470   1.0530   36.710   1.4110   30.240   1.5630 6.471000 2.106000 
1 1 1   41    2    4 o   28.550   1.1150   28.240   1.6740   28.870   1.4730 -0.6271000 2.230000 
1 1 1   41    2    5 o   56.780   0.6126   56.680   0.8638   56.890   0.8690 -0.2057000 1.225000 
1 1 1   41    2    6 o   71.260   0.5636   71.220   0.7957   71.310   0.7983 -0.8802000E-01 1.127000 
1 1 1   41    2    7 o   33.760   0.8830   32.920   1.2700   34.590   1.2270 -1.667000 1.766000 
1 1 1   41    2    8 o   32.040   0.9173   31.320   1.3150   32.750   1.2800 -1.428000 1.835000 
1 1 1   41    2    9 o   7.0990   2.1650   7.5010   3.1460   6.6970   2.9740 0.8038000 4.329000 
1 1 1   41    2   10 o   26.460   1.1060   25.320   1.6010   27.610   1.5270 -2.291000 2.212000 
1 1 1   41    2   11 o   46.140   0.6789   47.220   0.9481   45.060   0.9720 2.159000 1.358000 
1 1 1   41    2   12 o   41.940   0.7219   43.140   1.0110   40.730   1.0300 2.406000 1.444000 
1 1 1   41    2   13 o   48.120   0.6599   47.700   0.9216   48.540   0.9447 -0.8404000 1.320000 
1 1 1   41    2   14 o   21.050   1.3580   21.530   1.8470   20.570   1.9920 0.9596000 2.717000 
1 1 1   41    2   15 o   9.9960   2.3710   9.3530   3.3430   10.640   3.3630 -1.286000 4.742000 
1 1 1   41    2   16 f   7.7280   2.2190   8.6440   3.2980   6.8120   2.9680 1.832000 4.437000 
1 1 1   41    2   17 o   41.740   0.7308   42.910   1.0290   40.570   1.0380 2.331000 1.462000 
1 1 1   41    2   18 o   18.540   1.4960   17.790   2.2420   19.280   1.9820 -1.486000 2.993000 
1 1 1   41    2   19 o   33.290   0.8891   34.000   1.2170   32.570   1.2960 1.428000 1.778000 
1 1 1   41    2   20 o   21.860   1.3040   23.100   1.7200   20.620   1.9610 2.484000 2.608000 
1 1 1   41    2   21 f   40.400   0.7860   40.410   1.1080   40.380   1.1150 0.3624000E-01 1.572000 
1 1 1   41    2   22 o   37.620   0.8334   38.500   1.1820   36.750   1.1750 1.752000 1.667000 
1 1 1   41    2   23 o   62.180   0.5843   61.950   0.8187   62.410   0.8339 -0.4599000 1.169000 
1 1 1   41    2   24 o   47.090   0.6805   46.100   0.9726   48.070   0.9519 -1.975000 1.361000 
1 1 1   41    2   25 o   10.040   2.4010   9.3220   3.4100   10.750   3.3810 -1.426000 4.801000 
1 1 1   41    2   26 o   10.340   2.0970   6.4910   2.9340   14.190   2.9960 -7.701000 4.194000 
1 1 1   41    2   27 o   37.830   0.7899   38.070   1.0960   37.590   1.1380 0.4743000 1.580000 
1 1 1   41    2   28 o   45.230   0.7052   45.770   1.0010   44.690   0.9936 1.079000 1.410000 
1 1 1   41    2   29 o   56.500   0.7151   56.190   1.0220   56.820   1.0000 -0.6259000 1.430000 
1 1 1   41    2   30 o   9.7500   2.2050   12.140   3.1260   7.3610   3.1090 4.777000 4.409000 
1 1 1   41    2   31 o   19.890   1.4000   18.950   2.0530   20.840   1.9050 -1.882000 2.801000 
1 1 1   41    2   32 o   48.380   0.6491   47.180   0.9160   49.580   0.9198 -2.405000 1.298000 
1 1 1   41    2   33 o   8.5180   2.2770   7.8940   3.1370   9.1430   3.3010 -1.248000 4.554000 
1 1 1   41    2   34 o   44.530   0.7182   44.650   0.9481   44.420   1.0790 0.2281000 1.436000 
1 1 1   41    2   35 o   30.100   0.9590   29.490   1.3740   30.710   1.3390 -1.222000 1.918000 
1 1 1   41    2   36 o   31.250   0.9886   28.190   1.4160   34.320   1.3800 -6.128000 1.977000 
1 1 1   41    2   37 o   14.660   1.9070   14.790   2.6760   14.540   2.7180 0.2527000 3.815000 
1 1 1   41    2   38 o   13.450   2.0860   9.8230   3.2940   17.080   2.5610 -7.261000 4.172000 
1 1 1   41    2   39 o   21.030   1.2660   21.260   1.7470   20.800   1.8320 0.4557000 2.531000 
1 1 1   41    2   40 o   13.390   2.0150   14.520   2.6950   12.260   2.9970 2.268000 4.031000 
1 1 1   41    2   41 o   22.420   1.5590   19.770   2.4320   25.070   1.9510 -5.299000 3.118000 
1 1 1   41    2   42 o   17.940   1.6580   16.000   2.6580   19.880   1.9820 -3.881000 3.316000 
1 1 1   41    2   43 o   9.7340   2.3370   10.870   3.3130   8.5950   3.2960 2.279000 4.673000 
1 1 1   41    2   44 o   15.260   1.7940   15.900   2.4020   14.620   2.6660 1.282000 3.588000 
1 1 1   41    2   45 o   13.130   1.9800   12.920   2.8850   13.350   2.7120 -0.4320000 3.959000 
1 1 1   41    2   46 o   7.6080   2.1770   8.0140   3.1460   7.2030   3.0100 0.8116000 4.354000 
1 1 1   41    3    0 o   19.970   2.0920   19.970   2.0920   19.970   2.0920 0.000000 0.000000 
1 1 1   41    3    1 o   97.180   0.5838   96.950   0.8244   97.410   0.8270 -0.4577000 1.168000 
1 1 1   41    3    2 o   46.440   0.8568   44.470   1.4130   48.410   0.9691 -3.941000 1.714000 
1 1 1   41    3    3 o   51.750   0.7078   52.960   0.8995   50.530   1.0930 2.433000 1.416000 
1 1 1   41    3    4 o   6.3990   2.0420   6.1670   2.8290   6.6320   2.9460 -0.4656000 4.085000 
1 1 1   41    3    5 o   81.290   0.5555   80.520   0.7798   82.060   0.7913 -1.537000 1.111000 
1 1 1   41    3    6 o   69.330   0.5594   69.680   0.7915   68.980   0.7908 0.6959000 1.119000 
1 1 1   41    3    7 o   18.200   1.5670   16.850   2.3530   19.560   2.0700 -2.708000 3.134000 
1 1 1   41    3    8 o   60.410   0.5840   60.270   0.8301   60.550   0.8216 -0.2799000 1.168000 
1 1 1   41    3    9 o   53.360   0.6185   52.740   0.8687   53.990   0.8806 -1.245000 1.237000 
1 1 1   41    3   10 o   62.690   0.5809   63.550   0.8214   61.820   0.8218 1.734000 1.162000 
1 1 1   41    3   11 f   43.860   0.7123   43.420   1.0130   44.300   1.0010 -0.8814000 1.425000 
1 1 1   41    3   12 o   16.500   1.7820   17.900   2.2750   15.100   2.7430 2.800000 3.564000 
1 1 1   41    3   13 o   40.170   0.7562   40.120   1.0630   40.210   1.0760 -0.9610000E-01 1.512000 
1 1 1   41    3   14 o   26.110   1.0950   25.270   1.6030   26.940   1.4920 -1.673000 2.190000 
1 1 1   41    3   15 o   25.200   1.1570   25.580   1.6070   24.820   1.6640 0.7544000 2.313000 
1 1 1   41    3   16 o   25.150   1.1510   26.200   1.5300   24.090   1.7210 2.113000 2.302000 
1 1 1   41    3   17 o   22.070   1.2920   22.580   1.7930   21.550   1.8620 1.029000 2.585000 
1 1 1   41    3   18 o   31.800   0.9195   32.030   1.2630   31.570   1.3370 0.4640000 1.839000 
1 1 1   41    3   19 o   30.550   0.9497   29.810   1.3790   31.290   1.3070 -1.485000 1.899000 
1 1 1   41    3   20 o   13.160   2.1690   12.590   3.1150   13.730   3.0190 -1.138000 4.338000 
1 1 1   41    3   21 f   10.590   2.2110   7.8710   3.2040   13.300   3.0490 -5.432000 4.423000 
1 1 1   41    3   22 o   56.470   0.6033   56.950   0.8391   55.990   0.8672 0.9596000 1.207000 
1 1 1   41    3   23 o   41.090   0.7716   40.710   1.1050   41.470   1.0770 -0.7543000 1.543000 
1 1 1   41    3   24 o   58.650   0.6040   57.730   0.8571   59.570   0.8512 -1.840000 1.208000 
1 1 1   41    3   25 o   37.810   0.8197   37.550   1.1530   38.080   1.1660 -0.5350000 1.639000 
1 1 1   41    3   26 o   40.120   0.7674   40.290   1.0750   39.960   1.0950 0.3350000 1.535000 
1 1 1   41    3   27 o   26.770   1.0850   26.390   1.5170   27.140   1.5520 -0.7536000 2.170000 
1 1 1   41    3   28 o   32.780   0.9176   33.310   1.2760   32.240   1.3190 1.066000 1.835000 
1 1 1   41    3   29 o   32.540   0.9452   32.930   1.2440   32.160   1.4230 0.7768000 1.890000 
1 1 1   41    3   30 o   13.040   2.1240   14.880   2.7190   11.190   3.2640 3.694000 4.248000 
1 1 1   41    3   31 o   31.190   0.9009   31.380   1.2610   30.990   1.2870 0.3907000 1.802000 
1 1 1   41    3   32 o   35.880   0.7970   36.290   1.1250   35.480   1.1300 0.8118000 1.594000 
1 1 1   41    3   33 f   18.540   1.5980   19.120   2.0360   17.960   2.4620 1.159000 3.195000 
1 1 1   41    3   34 o   50.490   0.6446   49.940   0.9101   51.050   0.9131 -1.112000 1.289000 
1 1 1   41    3   35 o   37.850   0.7683   37.580   1.0940   38.120   1.0790 -0.5325000 1.537000 
1 1 1   41    3   36 o   17.230   1.7730   19.830   2.3120   14.630   2.6880 5.191000 3.545000 
1 1 1   41    3   37 o   12.900   2.1710   15.770   2.5660   10.040   3.5030 5.731000 4.343000 
1 1 1   41    3   38 o   10.070   2.3000   9.5380   3.2560   10.600   3.2500 -1.060000 4.601000 
1 1 1   41    3   39 o   20.030   1.3080   20.280   1.8010   19.790   1.8970 0.4902000 2.616000 
1 1 1   41    3   40 o   11.320   2.0970   14.480   2.7690   8.1660   3.1510 6.313000 4.195000 
1 1 1   41    3   41 o   21.810   1.4190   20.810   1.9110   22.810   2.0990 -1.998000 2.839000 
1 1 1   41    3   42 o   33.050   0.9099   35.010   1.2220   31.080   1.3480 3.930000 1.820000 
1 1 1   41    3   43 f   6.8070   2.0070   9.1170   3.3340   4.4960   2.2350 4.622000 4.014000 
1 1 1   41    3   44 o   11.210   2.1840   12.870   2.9620   9.5550   3.2110 3.311000 4.369000 
1 1 1   41    3   45 f   7.1600   2.0920   8.0180   3.1190   6.3020   2.7890 1.715000 4.184000 
1 1 1   41    3   46 o   6.6510   2.0010   8.1950   3.1610   5.1070   2.4540 3.089000 4.002000 
1 1 1   41    4    0 o   28.660   1.5080   28.660   1.5080   28.660   1.5080 0.000000 0.000000 
1 1 1   41    4    1 o   70.440   0.5761   71.500   0.8238   69.380   0.8056 2.121000 1.152000 
1 1 1   41    4    2 o   38.060   0.8111   38.160   1.1430   37.960   1.1510 0.2022000 1.622000 
1 1 1   41    4    3 o   34.220   0.8995   34.710   1.2500   33.730   1.2940 0.9750000 1.799000 
1 1 1   41    4    4 o   20.130   1.4340   19.930   2.0460   20.320   2.0100 -0.3835000 2.869000 
1 1 1   41    4    5 o   64.340   0.5781   64.240   0.8070   64.440   0.8279 -0.1975000 1.156000 
1 1 1   41    4    6 o   67.010   0.5754   67.470   0.8063   66.550   0.8211 0.9137000 1.151000 
1 1 1   41    4    7 o   16.320   1.8190   15.680   2.6950   16.950   2.4440 -1.273000 3.638000 
1 1 1   41    4    8 o   39.980   0.7632   39.210   1.0880   40.750   1.0710 -1.537000 1.526000 
1 1 1   41    4    9 o   67.390   0.5706   68.070   0.8014   66.710   0.8124 1.357000 1.141000 
1 1 1   41    4   10 o   5.5610   1.8670   5.4510   2.5940   5.6720   2.6850 -0.2211000 3.733000 
1 1 1   41    4   11 o   43.450   0.7132   43.090   1.0010   43.810   1.0160 -0.7255000 1.426000 
1 1 1   41    4   12 o   35.000   0.8469   35.280   1.1960   34.720   1.2000 0.5642000 1.694000 
1 1 1   41    4   13 o   21.640   1.3120   21.440   1.8860   21.840   1.8250 -0.3983000 2.625000 
1 1 1   41    4   14 o   21.770   1.3310   23.990   1.6660   19.550   2.0760 4.436000 2.662000 
1 1 1   41    4   15 o   7.1590   2.1790   7.0840   3.0520   7.2340   3.1110 -0.1504000 4.358000 
1 1 1   41    4   16 o   33.490   0.9793   34.550   1.2720   32.440   1.4890 2.108000 1.959000 
1 1 1   41    4   17 o   17.560   1.6620   17.180   2.3530   17.940   2.3470 -0.7598000 3.324000 
1 1 1   41    4   18 o   37.660   0.8034   37.490   1.1100   37.820   1.1620 -0.3266000 1.607000 
1 1 1   41    4   19 o   43.900   0.6924   45.270   0.9390   42.540   1.0180 2.735000 1.385000 
1 1 1   41    4   20 o   7.3820   2.1790   6.4940   2.9210   8.2690   3.2350 -1.775000 4.359000 
1 1 1   41    4   21 o   34.710   0.9412   33.380   1.2620   36.040   1.3970 -2.662000 1.882000 
1 1 1   41    4   22 o   23.490   1.2310   25.060   1.6420   21.920   1.8350 3.139000 2.463000 
1 1 1   41    4   23 o   55.220   0.6139   55.290   0.8572   55.140   0.8789 0.1500000 1.228000 
1 1 1   41    4   24 o   72.590   0.6037   72.030   0.7993   73.150   0.9050 -1.123000 1.207000 
1 1 1   41    4   25 o   32.520   0.9066   33.230   1.2490   31.810   1.3140 1.420000 1.813000 
1 1 1   41    4   26 o   28.000   1.0640   28.750   1.4460   27.260   1.5610 1.486000 2.128000 
1 1 1   41    4   27 o   22.640   1.2960   23.660   1.7050   21.630   1.9530 2.029000 2.593000 
1 1 1   41    4   28 o   21.980   1.3220   23.410   1.7250   20.550   2.0030 2.854000 2.644000 
1 1 1   41    4   29 o   24.810   1.1750   23.660   1.7240   25.960   1.5970 -2.292000 2.350000 
1 1 1   41    4   30 o   25.410   1.1060   26.030   1.5080   24.800   1.6170 1.229000 2.211000 
1 1 1   41    4   31 o   33.600   0.8631   34.690   1.1740   32.520   1.2660 2.175000 1.726000 
1 1 1   41    4   32 o   18.510   1.5350   17.250   2.2990   19.760   2.0340 -2.510000 3.070000 
1 1 1   41    4   33 o   12.950   2.1240   12.010   3.1050   13.880   2.9000 -1.870000 4.249000 
1 1 1   41    4   34 o   38.340   0.7703   39.060   1.0540   37.620   1.1240 1.441000 1.541000 
1 1 1   41    4   35 o   39.050   0.7554   37.660   1.0930   40.440   1.0430 -2.783000 1.511000 
1 1 1   41    4   36 o   28.420   0.9972   28.220   1.4340   28.620   1.3860 -0.3929000 1.994000 
1 1 1   41    4   37 f   11.850   2.4240   13.710   3.2720   9.9890   3.5780 3.718000 4.849000 
1 1 1   41    4   38 o   13.260   2.0990   13.480   2.9890   13.040   2.9470 0.4330000 4.197000 
1 1 1   41    4   39 o   19.300   1.3930   18.600   2.0730   19.990   1.8620 -1.393000 2.787000 
1 1 1   41    4   40 o   16.040   1.8160   16.210   2.5570   15.870   2.5780 0.3399000 3.631000 
1 1 1   41    4   41 f   20.850   1.6170   23.890   1.7250   17.810   2.7350 6.077000 3.234000 
1 1 1   41    4   42 o   15.410   1.9270   16.110   2.6110   14.710   2.8340 1.406000 3.854000 
1 1 1   41    4   43 o   5.8090   1.9080   6.0560   2.7670   5.5610   2.6270 0.4956000 3.815000 
1 1 1   41    4   44 o   26.630   1.0160   26.400   1.4340   26.850   1.4400 -0.4438000 2.032000 
1 1 1   41    4   45 o   8.3770   2.2240   8.1490   3.1440   8.6040   3.1470 -0.4553000 4.448000 
1 1 1   41    4   46 o   18.510   1.3470   18.150   2.0610   18.860   1.7360 -0.7065000 2.695000 
1 1 1   41    5    0 o   12.710   3.2020   12.710   3.2020   12.710   3.2020 0.000000 0.000000 
1 1 1   41    5    1 o   80.470   0.5718   80.340   0.8039   80.600   0.8135 -0.2610000 1.144000 
1 1 1   41    5    2 o   11.810   2.3620   13.150   3.2600   10.460   3.4180 2.690000 4.723000 
1 1 1   41    5    3 o   15.540   1.9390   15.510   2.6780   15.560   2.8040 -0.4886000E-01 3.877000 
1 1 1   41    5    4 o   23.170   1.3680   22.530   2.1440   23.800   1.6980 -1.268000 2.735000 
1 1 1   41    5    5 o   10.340   2.2800   12.100   3.1690   8.5800   3.2780 3.516000 4.560000 
1 1 1   41    5    6 o   53.660   0.6251   54.470   0.8906   52.840   0.8774 1.629000 1.250000 
1 1 1   41    5    7 o   17.500   1.7020   20.010   2.0090   14.990   2.7480 5.018000 3.404000 
1 1 1   41    5    8 o   42.000   0.7293   41.650   1.0500   42.340   1.0120 -0.6974000 1.459000 
1 1 1   41    5    9 o   60.300   0.5888   60.580   0.8286   60.020   0.8367 0.5633000 1.178000 
1 1 1   41    5   10 o   36.120   0.8337   36.130   1.2090   36.120   1.1480 0.6042000E-02 1.667000 
1 1 1   41    5   11 o   23.710   1.2080   23.340   1.7720   24.080   1.6410 -0.7438000 2.415000 
1 1 1   41    5   12 o   28.930   1.0150   29.620   1.3950   28.240   1.4740 1.377000 2.029000 
1 1 1   41    5   13 o   19.100   1.5070   18.830   2.1470   19.370   2.1160 -0.5484000 3.014000 
1 1 1   41    5   14 o   27.190   1.0810   28.340   1.4820   26.050   1.5740 2.287000 2.162000 
1 1 1   41    5   15 o   30.480   0.9662   30.610   1.3830   30.350   1.3490 0.2624000 1.932000 
1 1 1   41    5   16 o   25.590   1.1690   23.240   1.7850   27.950   1.5100 -4.705000 2.339000 
1 1 1   41    5   17 o   29.530   1.0110   29.400   1.4460   29.650   1.4130 -0.2464000 2.021000 
1 1 1   41    5   18 o   57.430   0.6020   57.960   0.8371   56.890   0.8655 1.068000 1.204000 
1 1 1   41    5   19 o   39.410   0.7720   40.580   1.0410   38.240   1.1400 2.345000 1.544000 
1 1 1   41    5   20 o   15.980   1.8160   17.030   2.2890   14.920   2.8200 2.113000 3.632000 
1 1 1   41    5   21 o   30.620   0.9665   30.400   1.3080   30.830   1.4230 -0.4299000 1.933000 
1 1 1   41    5   22 o   21.270   1.3730   21.140   1.9250   21.400   1.9580 -0.2612000 2.746000 
1 1 1   41    5   23 o   66.200   0.6297   64.860   0.8254   67.530   0.9511 -2.670000 1.259000 
1 1 1   41    5   24 o   43.280   0.7225   42.650   1.0180   43.920   1.0260 -1.271000 1.445000 
1 1 1   41    5   25 o   13.460   2.1210   11.600   3.2300   15.320   2.7510 -3.726000 4.243000 
1 1 1   41    5   26 o   10.260   2.3750   9.7060   3.3360   10.810   3.3810 -1.103000 4.750000 
1 1 1   41    5   27 o   24.860   1.1500   24.010   1.6160   25.710   1.6370 -1.697000 2.300000 
1 1 1   41    5   28 o   8.9870   2.3570   9.5810   3.3580   8.3930   3.3080 1.188000 4.713000 
1 1 1   41    5   29 o   7.5430   2.2810   7.2630   3.2540   7.8220   3.1970 -0.5590000 4.562000 
1 1 1   41    5   30 o   25.770   1.1080   25.810   1.5590   25.720   1.5760 0.8224000E-01 2.217000 
1 1 1   41    5   31 o   32.780   0.8747   33.740   1.2080   31.830   1.2650 1.903000 1.749000 
1 1 1   41    5   32 o   16.260   1.6990   15.870   2.4520   16.650   2.3540 -0.7835000 3.399000 
1 1 1   41    5   33 o   11.650   2.2660   10.590   3.2520   12.710   3.1570 -2.124000 4.532000 
1 1 1   41    5   34 o   29.280   0.9835   27.690   1.4560   30.870   1.3220 -3.179000 1.967000 
1 1 1   41    5   35 o   24.210   1.3350   21.860   1.9910   26.560   1.7780 -4.700000 2.669000 
1 1 1   41    5   36 o   24.760   1.1390   25.460   1.5620   24.060   1.6590 1.404000 2.278000 
1 1 1   41    5   37 o   8.2010   2.1350   5.8030   2.7560   10.600   3.2630 -4.794000 4.271000 
1 1 1   41    5   38 o   17.240   1.5470   17.510   2.0860   16.970   2.2860 0.5412000 3.095000 
1 1 1   41    5   39 o   18.250   1.4610   19.440   1.8670   17.050   2.2470 2.397000 2.922000 
1 1 1   41    5   40 o   25.270   1.0970   23.400   1.6580   27.150   1.4360 -3.751000 2.194000 
1 1 1   41    5   41 o   5.1790   1.7670   5.5130   2.6230   4.8450   2.3680 0.6681000 3.534000 
1 1 1   41    5   42 o   8.2920   2.1280   10.780   3.2800   5.8000   2.7120 4.984000 4.256000 
1 1 1   41    5   43 o   7.2160   2.1580   7.7490   3.1510   6.6830   2.9500 1.066000 4.316000 
1 1 1   41    5   44 o   17.170   1.4930   17.540   2.1540   16.800   2.0670 0.7474000 2.985000 
1 1 1   41    5   45 o   7.0810   2.0770   7.3740   3.0260   6.7870   2.8460 0.5869000 4.154000 
1 1 1   41    5   46 o   8.8320   2.3040   7.3250   3.1840   10.340   3.3310 -3.014000 4.608000 
1 1 1   41    6    0 o   52.440   0.9790   52.440   0.9790   52.440   0.9790 0.000000 0.000000 
1 1 1   41    6    1 o   84.710   0.5646   85.780   0.8037   83.640   0.7931 2.139000 1.129000 
1 1 1   41    6    2 o   39.650   0.7790   39.120   1.1120   40.170   1.0920 -1.053000 1.558000 
1 1 1   41    6    3 o   34.470   0.8600   34.610   1.2390   34.340   1.1930 0.2660000 1.720000 
1 1 1   41    6    4 o   26.960   1.1060   28.840   1.4100   25.080   1.7050 3.766000 2.213000 
1 1 1   41    6    5 o   30.250   0.9870   31.360   1.3340   29.130   1.4550 2.226000 1.974000 
1 1 1   41    6    6 o   36.660   0.8287   36.560   1.1530   36.760   1.1910 -0.1987000 1.657000 
1 1 1   41    6    7 o   15.970   1.8810   17.640   2.3950   14.300   2.9020 3.339000 3.763000 
1 1 1   41    6    8 o   93.740   0.5724   93.670   0.8064   93.820   0.8125 -0.1590000 1.145000 
1 1 1   41    6    9 o   64.550   0.5833   64.690   0.8291   64.410   0.8208 0.2829000 1.167000 
1 1 1   41    6   10 o   50.840   0.6527   50.240   0.9291   51.450   0.9170 -1.215000 1.305000 
1 1 1   41    6   11 o   28.010   1.0490   28.780   1.4560   27.230   1.5110 1.550000 2.099000 
1 1 1   41    6   12 o   55.320   0.6149   55.010   0.8829   55.630   0.8560 -0.6219000 1.230000 
1 1 1   41    6   13 o   30.090   0.9611   29.930   1.3720   30.250   1.3470 -0.3255000 1.922000 
1 1 1   41    6   14 o   38.920   0.7878   40.030   1.0870   37.820   1.1410 2.215000 1.576000 
1 1 1   41    6   15 o   26.930   1.0890   26.600   1.5730   27.250   1.5050 -0.6531000 2.178000 
1 1 1   41    6   16 o   61.430   0.5804   62.000   0.8148   60.870   0.8268 1.127000 1.161000 
1 1 1   41    6   17 o   35.600   0.8500   34.780   1.2250   36.410   1.1790 -1.634000 1.700000 
1 1 1   41    6   18 o   24.840   1.1630   25.120   1.5990   24.550   1.6880 0.5662000 2.325000 
1 1 1   41    6   19 o   21.100   1.3320   20.040   1.9650   22.160   1.7980 -2.122000 2.664000 
1 1 1   41    6   20 o   22.870   1.2500   22.460   1.7980   23.270   1.7360 -0.8166000 2.499000 
1 1 1   41    6   21 o   29.230   1.0020   27.830   1.4360   30.640   1.3960 -2.808000 2.003000 
1 1 1   41    6   22 f   41.370   0.7407   42.010   1.0030   40.740   1.0900 1.265000 1.481000 
1 1 1   41    6   23 o   18.090   1.6210   17.170   2.3540   19.020   2.2290 -1.854000 3.242000 
1 1 1   41    6   24 o   45.860   0.6878   46.160   0.9780   45.560   0.9674 0.5968000 1.376000 
1 1 1   41    6   25 o   13.790   2.1200   15.910   2.6140   11.670   3.3390 4.236000 4.240000 
1 1 1   41    6   26 o   13.350   2.1280   16.000   2.5800   10.700   3.3860 5.295000 4.257000 
1 1 1   41    6   27 o   46.930   0.6949   47.190   0.9580   46.670   1.0070 0.5122000 1.390000 
1 1 1   41    6   28 o   15.940   2.0020   18.430   2.5470   13.450   3.0890 4.983000 4.004000 
1 1 1   41    6   29 o   27.060   1.1730   26.510   1.5520   27.600   1.7610 -1.087000 2.347000 
1 1 1   41    6   30 o   15.640   1.8170   15.670   2.5570   15.610   2.5820 0.5840000E-01 3.633000 
1 1 1   41    6   31 o   28.170   0.9973   27.880   1.4140   28.470   1.4070 -0.5892000 1.995000 
1 1 1   41    6   32 o   6.5370   2.0310   5.4840   2.5950   7.5890   3.1250 -2.105000 4.062000 
1 1 1   41    6   33 o   16.730   2.0040   14.650   3.2180   18.820   2.3890 -4.169000 4.008000 
1 1 1   41    6   34 o   45.160   0.7367   46.240   1.0580   44.090   1.0250 2.156000 1.473000 
1 1 1   41    6   35 o   23.080   1.2010   24.190   1.5920   21.980   1.8000 2.213000 2.403000 
1 1 1   41    6   36 o   6.3700   2.0190   6.8710   2.9830   5.8690   2.7210 1.002000 4.037000 
1 1 1   41    6   37 o   7.6510   2.1880   8.3740   3.2150   6.9270   2.9670 1.448000 4.375000 
1 1 1   41    6   38 o   34.590   0.8007   34.170   1.1320   35.010   1.1330 -0.8365000 1.601000 
1 1 1   41    6   39 o   12.680   2.1090   12.520   2.9990   12.840   2.9670 -0.3173000 4.219000 
1 1 1   41    6   40 o   5.3130   1.7950   5.4380   2.5850   5.1870   2.4930 0.2511000 3.591000 
1 1 1   41    6   41 o   6.2880   1.9880   8.1620   3.3110   4.4130   2.2010 3.749000 3.975000 
1 1 1   41    6   42 o   13.620   1.9710   12.810   3.0250   14.430   2.5290 -1.625000 3.943000 
1 1 1   41    6   43 o   9.9270   2.2490   10.790   3.1770   9.0660   3.1830 1.722000 4.497000 
1 1 1   41    6   44 o   8.7460   2.1490   10.310   3.1690   7.1810   2.9040 3.131000 4.299000 
1 1 1   41    6   45 o   8.9740   2.2420   10.100   3.1760   7.8450   3.1650 2.257000 4.483000 
1 1 1   41    7    0 o   70.720   0.8126   70.720   0.8126   70.720   0.8126 0.000000 0.000000 
1 1 1   41    7    1 o   52.330   0.6575   52.850   0.9226   51.820   0.9370 1.030000 1.315000 
1 1 1   41    7    2 o   55.970   0.6208   55.280   0.8677   56.670   0.8882 -1.393000 1.242000 
1 1 1   41    7    3 o   73.910   0.5768   73.140   0.8152   74.670   0.8162 -1.532000 1.154000 
1 1 1   41    7    4 o   15.260   2.0330   12.580   3.3260   17.930   2.3400 -5.353000 4.067000 
1 1 1   41    7    5 o   48.740   0.6690   47.600   0.9608   49.880   0.9312 -2.277000 1.338000 
1 1 1   41    7    6 o   38.590   0.7913   39.020   1.1500   38.170   1.0870 0.8476000 1.583000 
1 1 1   41    7    7 o   55.850   0.6174   55.870   0.8825   55.830   0.8636 0.3905000E-01 1.235000 
1 1 1   41    7    8 f   56.790   0.6111   57.070   0.8888   56.520   0.8391 0.5496000 1.222000 
1 1 1   41    7    9 o   62.460   0.5913   61.960   0.8467   62.970   0.8257 -1.016000 1.183000 
1 1 1   41    7   10 o   19.380   1.4730   18.420   2.1930   20.350   1.9680 -1.932000 2.946000 
1 1 1   41    7   11 o   32.920   0.9082   33.410   1.2870   32.420   1.2810 0.9941000 1.816000 
1 1 1   41    7   12 o   38.570   0.8073   38.480   1.1590   38.660   1.1240 -0.1775000 1.615000 
1 1 1   41    7   13 o   25.080   1.1550   25.960   1.5790   24.190   1.6850 1.766000 2.309000 
1 1 1   41    7   14 o   29.840   0.9505   30.550   1.3100   29.120   1.3780 1.436000 1.901000 
1 1 1   41    7   15 o   24.690   1.2140   25.240   1.7160   24.150   1.7180 1.094000 2.428000 
1 1 1   41    7   16 o   57.970   0.6165   58.040   0.8804   57.910   0.8634 0.1246000 1.233000 
1 1 1   41    7   17 o   35.360   0.8220   35.490   1.1550   35.220   1.1700 0.2640000 1.644000 
1 1 1   41    7   18 f   41.260   0.7383   41.030   1.0330   41.490   1.0550 -0.4535000 1.477000 
1 1 1   41    7   19 o   11.980   2.2600   12.560   3.0500   11.410   3.3350 1.146000 4.520000 
1 1 1   41    7   20 f   38.360   0.7939   38.580   1.0990   38.140   1.1460 0.4355000 1.588000 
1 1 1   41    7   21 o   49.840   0.6714   49.610   0.9370   50.080   0.9619 -0.4702000 1.343000 
1 1 1   41    7   22 o   38.180   0.8172   37.990   1.1570   38.370   1.1540 -0.3801000 1.634000 
1 1 1   41    7   23 f   41.250   0.7603   40.660   1.0860   41.850   1.0640 -1.191000 1.521000 
1 1 1   41    7   24 o   41.690   0.7353   41.180   1.0240   42.190   1.0560 -1.014000 1.471000 
1 1 1   41    7   25 f   36.970   0.8330   36.030   1.2130   37.910   1.1420 -1.880000 1.666000 
1 1 1   41    7   26 o   22.210   1.3450   22.860   1.8630   21.560   1.9410 1.305000 2.690000 
1 1 1   41    7   27 o   53.900   0.6438   54.520   0.8965   53.290   0.9243 1.225000 1.288000 
1 1 1   41    7   28 o   21.420   1.3430   21.670   1.8430   21.160   1.9530 0.5116000 2.685000 
1 1 1   41    7   29 o   15.450   1.8340   14.360   2.7280   16.530   2.4510 -2.168000 3.668000 
1 1 1   41    7   30 o   40.270   0.7388   39.980   1.0240   40.560   1.0650 -0.5813000 1.478000 
1 1 1   41    7   31 o   9.9850   2.3180   9.1950   3.2770   10.780   3.2810 -1.581000 4.637000 
1 1 1   41    7   32 o   31.390   0.9053   32.140   1.2380   30.640   1.3210 1.497000 1.811000 
1 1 1   41    7   33 o   18.210   2.0940   18.620   2.4220   17.810   3.4170 0.8181000 4.189000 
1 1 1   41    7   34 o   56.490   0.5994   56.320   0.8338   56.660   0.8612 -0.3434000 1.199000 
1 1 1   41    7   35 o   23.670   1.1700   23.420   1.7020   23.920   1.6060 -0.4957000 2.340000 
1 1 1   41    7   36 o   14.020   1.9990   14.410   2.7800   13.630   2.8740 0.7829000 3.998000 
1 1 1   41    7   37 o   7.4060   2.1580   8.4340   3.2150   6.3790   2.8780 2.056000 4.315000 
1 1 1   41    7   38 o   23.210   1.1460   23.360   1.5420   23.050   1.6970 0.3035000 2.293000 
1 1 1   41    7   39 o   7.8370   2.1870   8.0940   3.1180   7.5810   3.0690 0.5134000 4.375000 
1 1 1   41    7   40 f   5.1790   1.7480   5.1790   2.4850   5.1790   2.4590 0.3037000E-03 3.496000 
1 1 1   41    7   41 f   8.4280   2.2780   9.5560   3.4060   7.3000   3.0240 2.255000 4.555000 
1 1 1   41    7   42 o   7.4030   2.1080   6.2390   2.8270   8.5680   3.1290 -2.330000 4.217000 
1 1 1   41    7   43 o   10.780   2.3010   11.420   3.1410   10.140   3.3630 1.283000 4.602000 
1 1 1   41    7   44 o   6.8310   2.0810   7.0140   2.9500   6.6480   2.9350 0.3662000 4.161000 
1 1 1   41    7   45 o   6.9650   2.0820   5.9040   2.6900   8.0270   3.1780 -2.123000 4.164000 
1 1 1   41    8    0 o  100.500   0.8250  100.500   0.8250  100.500   0.8250 0.000000 0.000000 
1 1 1   41    8    1 o   31.240   1.0000   29.790   1.4590   32.700   1.3690 -2.917000 2.001000 
1 1 1   41    8    2 o   56.200   0.6509   57.000   0.9130   55.400   0.9278 1.594000 1.302000 
1 1 1   41    8    3 o   91.210   0.5711   90.890   0.8126   91.530   0.8026 -0.6346000 1.142000 
1 1 1   41    8    4 o   22.670   1.3080   21.140   1.9760   24.200   1.7130 -3.057000 2.615000 
1 1 1   41    8    5 o   58.760   0.5952   59.010   0.8442   58.510   0.8393 0.4989000 1.190000 
1 1 1   41    8    6 o   56.090   0.6136   55.210   0.8550   56.980   0.8803 -1.772000 1.227000 
1 1 1   41    8    7 o   68.420   0.5638   68.160   0.7943   68.690   0.8005 -0.5316000 1.128000 
1 1 1   41    8    8 o   57.550   0.6156   56.630   0.8694   58.460   0.8719 -1.829000 1.231000 
1 1 1   41    8    9 o   70.620   0.5687   69.000   0.7963   72.240   0.8122 -3.240000 1.137000 
1 1 1   41    8   10 o   29.810   0.9677   29.180   1.4180   30.440   1.3170 -1.267000 1.935000 
1 1 1   41    8   11 o   43.630   0.7154   43.650   1.0050   43.610   1.0180 0.3658000E-01 1.431000 
1 1 1   41    8   12 o   9.9470   2.3540   10.510   3.3510   9.3810   3.3070 1.131000 4.708000 
1 1 1   41    8   13 o   11.730   2.2760   13.430   3.0650   10.030   3.3660 3.397000 4.553000 
1 1 1   41    8   14 o   36.130   0.8441   35.340   1.2290   36.920   1.1570 -1.584000 1.688000 
1 1 1   41    8   15 o   6.7970   2.1050   5.9990   2.7750   7.5950   3.1660 -1.596000 4.210000 
1 1 1   41    8   16 o   38.090   0.7957   38.420   1.1640   37.760   1.0850 0.6611000 1.591000 
1 1 1   41    8   17 o   31.500   0.9442   31.200   1.3920   31.800   1.2760 -0.6001000 1.888000 
1 1 1   41    8   18 o   45.880   0.6662   45.800   0.9623   45.950   0.9217 -0.1537000 1.332000 
1 1 1   41    8   19 o   20.810   1.4080   20.290   2.0850   21.330   1.8910 -1.034000 2.815000 
1 1 1   41    8   20 o   50.020   0.7150   50.620   0.9173   49.430   1.0970 1.183000 1.430000 
1 1 1   41    8   21 o   11.280   2.3060   12.720   3.0800   9.8370   3.4320 2.883000 4.611000 
1 1 1   41    8   22 o   33.610   0.8962   33.980   1.2450   33.250   1.2890 0.7233000 1.792000 
1 1 1   41    8   23 o   24.200   1.2260   22.670   1.8190   25.730   1.6430 -3.059000 2.451000 
1 1 1   41    8   24 o   39.600   0.7777   40.420   1.0590   38.770   1.1390 1.648000 1.555000 
1 1 1   41    8   25 o   28.520   1.0360   30.180   1.3650   26.870   1.5580 3.310000 2.072000 
1 1 1   41    8   26 o   32.840   0.9255   32.750   1.3210   32.930   1.2970 -0.1863000 1.851000 
1 1 1   41    8   27 o   46.160   0.7392   45.380   1.0990   46.930   0.9887 -1.543000 1.478000 
1 1 1   41    8   28 o   10.590   2.4310   9.7010   3.3240   11.490   3.5480 -1.787000 4.862000 
1 1 1   41    8   29 o   33.020   0.8867   32.970   1.2210   33.080   1.2860 -0.1080000 1.773000 
1 1 1   41    8   30 f   26.960   1.0380   25.870   1.5090   28.060   1.4260 -2.189000 2.076000 
1 1 1   41    8   31 o   7.4900   2.1070   9.0030   3.1940   5.9770   2.7480 3.027000 4.213000 
1 1 1   41    8   32 o   53.560   0.6542   52.920   0.8572   54.190   0.9883 -1.268000 1.308000 
1 1 1   41    8   33 o   19.380   1.6770   22.310   1.7750   16.450   2.8460 5.858000 3.354000 
1 1 1   41    8   34 o   29.200   0.9550   29.520   1.3120   28.880   1.3880 0.6341000 1.910000 
1 1 1   41    8   35 f   19.550   1.4370   17.630   2.1910   21.460   1.8610 -3.835000 2.874000 
1 1 1   41    8   36 o   19.810   1.4200   17.590   2.1700   22.030   1.8340 -4.441000 2.841000 
1 1 1   41    8   37 o   6.5580   2.0430   7.1790   3.0460   5.9370   2.7240 1.242000 4.086000 
1 1 1   41    8   38 o   13.490   1.8870   12.640   2.9100   14.350   2.4030 -1.715000 3.773000 
1 1 1   41    8   39 o   11.140   2.1440   11.610   3.0450   10.680   3.0190 0.9310000 4.288000 
1 1 1   41    8   40 o   22.050   1.2580   21.140   1.8710   22.950   1.6820 -1.816000 2.516000 
1 1 1   41    8   41 o   19.280   1.5170   20.160   2.1330   18.410   2.1570 1.753000 3.034000 
1 1 1   41    8   42 o   31.930   0.9387   32.920   1.2610   30.950   1.3910 1.967000 1.877000 
1 1 1   41    8   43 f   11.000   2.2970   11.850   3.1410   10.160   3.3520 1.691000 4.594000 
1 1 1   41    8   44 o   20.410   1.3140   20.930   1.7260   19.890   1.9820 1.039000 2.628000 
1 1 1   41    8   45 o   6.1620   1.9620   6.2340   2.7670   6.0900   2.7830 0.1442000 3.924000 
1 1 1   41    9    0 o  108.400   0.8578  108.400   0.8578  108.400   0.8578 0.000000 0.000000 
1 1 1   41    9    1 o   49.020   0.6821   49.250   0.9608   48.790   0.9685 0.4673000 1.364000 
1 1 1   41    9    2 o  104.400   0.5988  103.500   0.8484  105.400   0.8452 -1.902000 1.198000 
1 1 1   41    9    3 o   65.790   0.5710   66.260   0.8194   65.320   0.7956 0.9372000 1.142000 
1 1 1   41    9    4 o   41.390   0.7628   41.340   1.0390   41.430   1.1180 -0.8759000E-01 1.526000 
1 1 1   41    9    5 o   31.860   0.9442   30.900   1.3230   32.830   1.3470 -1.933000 1.888000 
1 1 1   41    9    6 o   50.540   0.6642   50.880   0.9178   50.200   0.9603 0.6828000 1.328000 
1 1 1   41    9    7 o   28.750   1.0340   28.760   1.4890   28.750   1.4350 0.1035000E-01 2.067000 
1 1 1   41    9    8 o   45.710   0.7070   45.720   0.9840   45.710   1.0150 0.1537000E-01 1.414000 
1 1 1   41    9    9 o   63.820   0.5863   63.260   0.8419   64.390   0.8163 -1.134000 1.173000 
1 1 1   41    9   10 o   63.430   0.6027   63.680   0.8543   63.190   0.8505 0.4951000 1.205000 
1 1 1   41    9   11 o   67.230   0.5750   67.060   0.7984   67.390   0.8277 -0.3325000 1.150000 
1 1 1   41    9   12 o   27.840   1.0500   27.740   1.4450   27.940   1.5240 -0.2026000 2.100000 
1 1 1   41    9   13 o   42.280   0.7335   42.770   1.0600   41.790   1.0140 0.9844000 1.467000 
1 1 1   41    9   14 o   77.170   0.5699   77.240   0.8125   77.090   0.7993 0.1440000 1.140000 
1 1 1   41    9   15 o   17.880   1.7270   16.250   2.6960   19.520   2.1600 -3.269000 3.455000 
1 1 1   41    9   16 o   31.220   0.9477   30.110   1.3630   32.340   1.3170 -2.228000 1.895000 
1 1 1   41    9   17 o   55.650   0.6216   55.930   0.8820   55.370   0.8762 0.5591000 1.243000 
1 1 1   41    9   18 o   14.980   1.9640   13.000   3.0970   16.960   2.4160 -3.962000 3.928000 
1 1 1   41    9   19 o   45.380   0.6870   44.130   0.9837   46.640   0.9593 -2.517000 1.374000 
1 1 1   41    9   20 o   30.580   0.9653   29.610   1.3910   31.550   1.3390 -1.945000 1.931000 
1 1 1   41    9   21 o   14.500   2.0100   14.590   2.7520   14.410   2.9300 0.1754000 4.020000 
1 1 1   41    9   22 o   10.140   2.2860   12.040   3.1930   8.2340   3.2710 3.802000 4.571000 
1 1 1   41    9   23 o   32.010   0.9346   31.590   1.3080   32.430   1.3350 -0.8378000 1.869000 
1 1 1   41    9   24 o   76.520   0.5669   76.410   0.8103   76.630   0.7931 -0.2256000 1.134000 
1 1 1   41    9   25 o   8.7250   2.3320   7.5760   3.1960   9.8740   3.3980 -2.298000 4.665000 
1 1 1   41    9   26 o   28.600   1.0320   29.980   1.3570   27.220   1.5540 2.756000 2.063000 
1 1 1   41    9   27 o   41.300   0.9198   40.810   1.3400   41.790   1.2600 -0.9859000 1.840000 
1 1 1   41    9   28 o   27.140   1.0720   27.230   1.4770   27.050   1.5550 0.1837000 2.145000 
1 1 1   41    9   29 o   39.280   0.7510   39.720   1.0550   38.840   1.0690 0.8718000 1.502000 
1 1 1   41    9   30 o   19.920   1.3780   18.720   2.0660   21.120   1.8220 -2.395000 2.755000 
1 1 1   41    9   31 o   9.8920   2.3000   10.190   3.2460   9.5980   3.2600 0.5893000 4.601000 
1 1 1   41    9   32 o   42.320   0.7210   41.750   1.0270   42.900   1.0120 -1.152000 1.442000 
1 1 1   41    9   33 o   12.600   2.2440   9.7810   3.2960   15.420   3.0470 -5.636000 4.488000 
1 1 1   41    9   34 o   19.600   1.4170   18.630   2.0790   20.570   1.9260 -1.948000 2.834000 
1 1 1   41    9   35 o   9.5590   2.2970   10.330   3.2820   8.7870   3.2140 1.545000 4.594000 
1 1 1   41    9   36 o   20.490   1.4140   19.360   2.3350   21.630   1.5970 -2.278000 2.829000 
1 1 1   41    9   37 o   9.4790   2.1530   11.160   3.0950   7.8000   2.9950 3.358000 4.307000 
1 1 1   41    9   38 o   22.600   1.1930   22.150   1.6350   23.040   1.7390 -0.8824000 2.387000 
1 1 1   41    9   39 o   12.920   2.0300   10.290   3.1550   15.540   2.5540 -5.245000 4.059000 
1 1 1   41    9   40 o   6.0470   2.0060   6.4980   2.9850   5.5950   2.6800 0.9031000 4.012000 
1 1 1   41    9   41 o   11.620   2.6440   13.680   3.8820   9.5620   3.5900 4.118000 5.288000 
1 1 1   41    9   42 o   26.840   1.0500   27.200   1.4560   26.490   1.5130 0.7050000 2.100000 
1 1 1   41    9   43 o  10.0000   2.2670   8.3890   3.1670   11.620   3.2450 -3.229000 4.534000 
1 1 1   41    9   44 o   19.110   1.3830   17.960   1.9750   20.250   1.9370 -2.290000 2.766000 
1 1 1   41    9   45 o   10.150   2.0590   6.5510   2.8520   13.750   2.9700 -7.204000 4.118000 
1 1 1   41   10    0 f   73.000   0.8174   73.000   0.8174   73.000   0.8174 0.000000 0.000000 
1 1 1   41   10    1 o   54.120   0.6397   54.620   0.9159   53.620   0.8932 0.9948000 1.279000 
1 1 1   41   10    2 o   73.310   0.5697   72.810   0.8023   73.800   0.8092 -0.9935000 1.139000 
1 1 1   41   10    3 o   43.790   0.7384   43.530   1.0380   44.050   1.0500 -0.5204000 1.477000 
1 1 1   41   10    4 o   16.920   1.7490   15.420   2.6890   18.410   2.2360 -2.990000 3.497000 
1 1 1   41   10    5 f   80.150   0.5750   80.660   0.8127   79.630   0.8136 1.024000 1.150000 
1 1 1   41   10    6 o   90.410   0.5722   89.590   0.8138   91.220   0.8045 -1.628000 1.144000 
1 1 1   41   10    7 o   37.500   0.8509   38.010   1.1940   36.990   1.2130 1.015000 1.702000 
1 1 1   41   10    8 o   60.620   0.6048   60.460   0.8485   60.780   0.8621 -0.3219000 1.210000 
1 1 1   41   10    9 o   16.480   1.8220   17.180   2.5000   15.790   2.6510 1.395000 3.644000 
1 1 1   41   10   10 o   18.930   1.6050   20.060   2.1300   17.810   2.4020 2.246000 3.210000 
1 1 1   41   10   11 o   31.380   0.9760   30.280   1.4030   32.480   1.3570 -2.192000 1.952000 
1 1 1   41   10   12 o   35.020   0.8619   35.130   1.2260   34.910   1.2110 0.2187000 1.724000 
1 1 1   41   10   13 o   43.640   0.7233   42.090   1.0430   45.190   1.0030 -3.099000 1.447000 
1 1 1   41   10   14 o   62.220   0.5926   62.890   0.8476   61.540   0.8283 1.351000 1.185000 
1 1 1   41   10   15 o   41.960   0.7526   41.460   1.0600   42.460   1.0690 -0.9971000 1.505000 
1 1 1   41   10   16 o   35.490   0.8366   34.830   1.1860   36.150   1.1810 -1.326000 1.673000 
1 1 1   41   10   17 o   76.010   0.5554   76.030   0.7911   75.980   0.7797 0.5331000E-01 1.111000 
1 1 1   41   10   18 o   10.690   2.3690   12.050   3.3600   9.3220   3.3410 2.730000 4.739000 
1 1 1   41   10   19 o   55.850   0.6005   55.880   0.8352   55.810   0.8630 0.7203000E-01 1.201000 
1 1 1   41   10   20 o   33.180   0.8953   33.750   1.2290   32.620   1.3020 1.131000 1.791000 
1 1 1   41   10   21 o   10.070   2.2850   11.190   3.1290   8.9520   3.3300 2.236000 4.569000 
1 1 1   41   10   22 o   28.150   1.0490   26.640   1.5300   29.660   1.4360 -3.019000 2.098000 
1 1 1   41   10   23 o   26.010   1.1240   27.670   1.4780   24.340   1.6940 3.330000 2.248000 
1 1 1   41   10   24 f   62.310   0.5900   62.060   0.8385   62.560   0.8303 -0.5047000 1.180000 
1 1 1   41   10   25 f   8.9030   2.3150   7.8290   3.1710   9.9760   3.3740 -2.147000 4.630000 
1 1 1   41   10   26 o   48.430   0.7106   47.140   1.0670   49.720   0.9387 -2.576000 1.421000 
1 1 1   41   10   27 o   58.780   0.6037   58.900   0.8467   58.670   0.8607 0.2306000 1.207000 
1 1 1   41   10   28 o   29.860   0.9766   29.900   1.3640   29.820   1.3980 0.8202000E-01 1.953000 
1 1 1   41   10   29 o   21.050   1.3220   20.820   1.8970   21.280   1.8410 -0.4647000 2.644000 
1 1 1   41   10   30 o   31.290   0.9057   29.860   1.3280   32.720   1.2320 -2.858000 1.811000 
1 1 1   41   10   31 o   16.200   1.7550   17.370   2.2550   15.030   2.6910 2.340000 3.511000 
1 1 1   41   10   32 f   17.390   1.9800   15.070   3.3810   19.720   2.0610 -4.645000 3.960000 
1 1 1   41   10   33 o   21.940   1.2210   21.040   1.8330   22.840   1.6120 -1.805000 2.441000 
1 1 1   41   10   34 o   13.190   1.9460   16.240   2.2620   10.140   3.1670 6.093000 3.892000 
1 1 1   41   10   35 o   11.440   1.7900   5.4750   2.5970   17.400   2.4640 -11.92000 3.580000 
1 1 1   41   10   36 o   14.620   2.0510   15.780   2.4560   13.450   3.2860 2.324000 4.102000 
1 1 1   41   10   37 o   11.790   1.8410   16.880   2.2510   6.7040   2.9140 10.17000 3.682000 
1 1 1   41   10   38 o   17.150   1.5370   18.330   2.0030   15.970   2.3330 2.364000 3.075000 
1 1 1   41   10   39 o   6.0850   1.9570   5.8620   2.6960   6.3080   2.8360 -0.4462000 3.913000 
1 1 1   41   10   40 o   12.340   2.4160   11.390   3.2770   13.280   3.5510 -1.890000 4.832000 
1 1 1   41   10   41 o   11.090   2.1490   14.070   2.8840   8.1050   3.1870 5.969000 4.298000 
1 1 1   41   10   42 o   10.720   2.0670   7.0170   2.9920   14.430   2.8530 -7.413000 4.134000 
1 1 1   41   10   43 o   13.340   1.9910   13.550   2.6460   13.140   2.9770 0.4101000 3.983000 
1 1 1   41   10   44 o   13.230   2.2310   15.920   2.9630   10.550   3.3350 5.371000 4.461000 
1 1 1   41   10   45 o   10.910   2.9700   8.5360   3.6170   13.290   4.7120 -4.749000 5.940000 
1 1 1   41   11    0 o   63.220   0.8542   63.220   0.8542   63.220   0.8542 0.000000 0.000000 
1 1 1   41   11    1 o   24.280   1.2190   25.150   1.7370   23.410   1.7110 1.740000 2.438000 
1 1 1   41   11    2 o   50.810   0.6497   50.550   0.9172   51.060   0.9204 -0.5084000 1.299000 
1 1 1   41   11    3 o   62.540   0.6051   61.710   0.8489   63.370   0.8625 -1.653000 1.210000 
1 1 1   41   11    4 o   19.820   1.5070   20.260   2.1120   19.390   2.1510 0.8695000 3.014000 
1 1 1   41   11    5 o   64.660   0.5964   64.760   0.8443   64.560   0.8426 0.1986000 1.193000 
1 1 1   41   11    6 o   58.330   0.6125   57.760   0.8904   58.900   0.8413 -1.143000 1.225000 
1 1 1   41   11    7 o   40.270   0.7950   39.640   1.1730   40.900   1.0740 -1.266000 1.590000 
1 1 1   41   11    8 o  105.300   0.5950  105.400   0.8443  105.200   0.8384 0.1801000 1.190000 
1 1 1   41   11    9 o   55.630   0.6312   55.660   0.9059   55.600   0.8792 0.5658000E-01 1.262000 
1 1 1   41   11   10 o   23.010   1.3040   22.720   1.8460   23.300   1.8420 -0.5804000 2.608000 
1 1 1   41   11   11 o   24.430   1.2100   23.770   1.7970   25.090   1.6220 -1.326000 2.421000 
1 1 1   41   11   12 o   35.990   0.8489   35.640   1.1730   36.340   1.2280 -0.7017000 1.698000 
1 1 1   41   11   13 o   61.070   0.6027   60.980   0.8420   61.160   0.8625 -0.1834000 1.205000 
1 1 1   41   11   14 o   40.130   0.7649   39.430   1.1020   40.840   1.0610 -1.412000 1.530000 
1 1 1   41   11   15 o   37.390   0.8201   36.490   1.1760   38.290   1.1440 -1.794000 1.640000 
1 1 1   41   11   16 o   41.200   0.7545   41.420   1.0680   40.980   1.0670 0.4354000 1.509000 
1 1 1   41   11   17 o   87.220   0.5681   87.110   0.8076   87.320   0.7993 -0.2133000 1.136000 
1 1 1   41   11   18 o   34.450   0.8804   34.510   1.2540   34.390   1.2360 0.1133000 1.761000 
1 1 1   41   11   19 o   36.650   0.9004   38.250   1.3480   35.060   1.1940 3.187000 1.801000 
1 1 1   41   11   20 o   52.530   0.6337   52.660   0.8957   52.410   0.8968 0.2506000 1.267000 
1 1 1   41   11   21 o   36.290   0.8155   36.300   1.1370   36.290   1.1700 0.1589000E-01 1.631000 
1 1 1   41   11   22 o   23.100   1.2660   22.900   1.8070   23.300   1.7740 -0.3982000 2.532000 
1 1 1   41   11   23 o   15.300   1.8340   15.130   2.5450   15.480   2.6400 -0.3525000 3.668000 
1 1 1   41   11   24 o   63.310   0.5871   63.390   0.8356   63.230   0.8249 0.1525000 1.174000 
1 1 1   41   11   25 o   11.360   2.2860   13.530   3.1120   9.1990   3.3480 4.326000 4.571000 
1 1 1   41   11   26 o   53.740   0.7158   53.160   1.0170   54.320   1.0080 -1.162000 1.432000 
1 1 1   41   11   27 o   60.780   0.5976   60.400   0.8426   61.150   0.8478 -0.7506000 1.195000 
1 1 1   41   11   28 o   18.340   1.5670   18.290   2.2190   18.400   2.2130 -0.1089000 3.134000 
1 1 1   41   11   29 o   11.830   2.1600   10.640   3.3020   13.020   2.7860 -2.388000 4.320000 
1 1 1   41   11   30 o   16.620   1.5410   16.940   2.2060   16.300   2.1510 0.6475000 3.081000 
1 1 1   41   11   31 o   11.960   2.4120   14.420   3.5090   9.4900   3.3110 4.934000 4.824000 
1 1 1   41   11   32 o   15.310   2.0150   16.670   2.6960   13.940   2.9970 2.732000 4.031000 
1 1 1   41   11   33 o   34.090   0.8362   33.660   1.1780   34.520   1.1870 -0.8510000 1.672000 
1 1 1   41   11   34 o   24.270   1.1310   25.390   1.4470   23.140   1.7370 2.248000 2.261000 
1 1 1   41   11   35 f   14.650   1.8740   12.150   3.0360   17.150   2.1990 -5.004000 3.749000 
1 1 1   41   11   36 o   10.780   2.1970   12.840   2.9870   8.7100   3.2240 4.133000 4.395000 
1 1 1   41   11   37 o   8.1760   2.1910   6.8160   2.9320   9.5360   3.2570 -2.721000 4.382000 
1 1 1   41   11   38 o   23.260   1.1230   24.630   1.4930   21.880   1.6790 2.748000 2.246000 
1 1 1   41   11   39 o   8.6890   2.4750   8.0100   3.3200   9.3690   3.6710 -1.360000 4.950000 
1 1 1   41   11   40 o   30.170   1.0980   31.390   1.4680   28.940   1.6340 2.448000 2.196000 
1 1 1   41   11   41 f   23.320   1.3470   24.000   2.0050   22.640   1.7990 1.361000 2.694000 
1 1 1   41   11   42 o   11.160   2.3910   10.600   3.6420   11.720   3.0990 -1.120000 4.782000 
1 1 1   41   11   43 o   12.610   2.2450   10.370   3.5920   14.840   2.6950 -4.471000 4.490000 
1 1 1   41   11   44 o   20.010   1.5320   21.080   2.2650   18.940   2.0630 2.142000 3.064000 
1 1 1   41   12    0 o   7.0010   3.0740   7.0010   3.0740   7.0010   3.0740 0.000000 0.000000 
1 1 1   41   12    1 o   58.830   0.5970   59.070   0.8428   58.600   0.8457 0.4709000 1.194000 
1 1 1   41   12    2 o   54.340   0.6276   54.740   0.8747   53.950   0.9001 0.7832000 1.255000 
1 1 1   41   12    3 o   40.480   0.7807   40.070   1.0990   40.890   1.1090 -0.8230000 1.561000 
1 1 1   41   12    4 o   29.350   1.0380   29.240   1.4990   29.450   1.4360 -0.2092000 2.076000 
1 1 1   41   12    5 o   11.450   2.2820   9.0850   3.3410   13.820   3.1090 -4.735000 4.564000 
1 1 1   41   12    6 o   36.070   0.8481   37.480   1.2150   34.650   1.1830 2.829000 1.696000 
1 1 1   41   12    7 o   37.230   0.8436   36.440   1.2360   38.020   1.1480 -1.577000 1.687000 
1 1 1   41   12    8 o   41.450   0.7580   41.240   1.1060   41.660   1.0370 -0.4213000 1.516000 
1 1 1   41   12    9 f   9.9880   2.2470   12.820   3.2580   7.1590   3.0970 5.657000 4.495000 
1 1 1   41   12   10 o   50.620   0.7511   50.660   1.0450   50.580   1.0790 0.8101000E-01 1.502000 
1 1 1   41   12   11 o   38.860   0.8038   38.260   1.1750   39.450   1.0970 -1.187000 1.608000 
1 1 1   41   12   12 o   43.280   0.7334   43.130   1.0240   43.440   1.0500 -0.3127000 1.467000 
1 1 1   41   12   13 o   68.130   0.5830   67.610   0.8233   68.650   0.8255 -1.037000 1.166000 
1 1 1   41   12   14 o   38.940   0.7930   38.660   1.1210   39.230   1.1220 -0.5641000 1.586000 
1 1 1   41   12   15 o   24.380   1.1680   23.780   1.7270   24.990   1.5740 -1.211000 2.336000 
1 1 1   41   12   16 o   38.620   0.7711   38.660   1.0860   38.570   1.0960 0.8809000E-01 1.542000 
1 1 1   41   12   17 o   83.740   0.5550   84.260   0.7878   83.230   0.7820 1.028000 1.110000 
1 1 1   41   12   18 o   13.630   2.0470   14.730   2.7890   12.530   2.9970 2.195000 4.094000 
1 1 1   41   12   19 o   21.400   1.3360   19.630   2.0390   23.180   1.7270 -3.554000 2.673000 
1 1 1   41   12   20 o   53.270   0.6150   53.570   0.8597   52.960   0.8798 0.6047000 1.230000 
1 1 1   41   12   21 o   38.080   0.7894   38.320   1.0750   37.840   1.1560 0.4743000 1.579000 
1 1 1   41   12   22 o   33.010   0.8934   32.520   1.2780   33.490   1.2490 -0.9700000 1.787000 
1 1 1   41   12   23 o   22.410   1.2680   21.800   1.8060   23.030   1.7810 -1.233000 2.536000 
1 1 1   41   12   24 o   41.080   0.7766   40.340   1.1110   41.810   1.0850 -1.468000 1.553000 
1 1 1   41   12   25 o   26.820   1.1130   25.500   1.6780   28.130   1.4620 -2.630000 2.226000 
1 1 1   41   12   26 o   50.960   0.6318   50.350   0.9365   51.570   0.8485 -1.220000 1.264000 
1 1 1   41   12   27 o   43.120   0.6874   42.590   0.9982   43.660   0.9454 -1.072000 1.375000 
1 1 1   41   12   28 o   22.740   1.1410   21.950   1.7150   23.520   1.5070 -1.566000 2.283000 
1 1 1   41   12   29 o   23.130   1.1840   23.580   1.6200   22.680   1.7270 0.9053000 2.368000 
1 1 1   41   12   30 o   14.430   1.9000   15.720   2.2640   13.130   3.0520 2.596000 3.800000 
1 1 1   41   12   31 o   18.220   1.5640   19.650   1.9450   16.780   2.4500 2.865000 3.128000 
1 1 1   41   12   32 o   22.500   1.2340   22.630   1.6340   22.360   1.8500 0.2694000 2.469000 
1 1 1   41   12   33 o   45.440   0.6877   45.730   0.9482   45.150   0.9962 0.5785000 1.375000 
1 1 1   41   12   34 o   6.1720   1.9760   5.6210   2.6250   6.7230   2.9530 -1.101000 3.951000 
1 1 1   41   12   35 o   8.9010   2.2670   8.2240   3.1630   9.5780   3.2490 -1.354000 4.534000 
1 1 1   41   12   36 o   11.280   2.1950   12.230   2.9690   10.340   3.2350 1.889000 4.391000 
1 1 1   41   12   37 o   7.8760   2.2450   7.1450   3.1550   8.6070   3.1950 -1.463000 4.490000 
1 1 1   41   12   38 o   8.5830   2.3670   8.8780   3.5550   8.2880   3.1270 0.5900000 4.734000 
1 1 1   41   12   39 o   8.4440   3.7400   8.4440   3.7400  ?   ?       ?      ? 
1 1 1   41   12   40 o   29.020   1.0660   30.430   1.6100   27.600   1.3980 2.831000 2.132000 
1 1 1   41   12   41 o   26.620   1.0960   24.940   1.6280   28.300   1.4690 -3.361000 2.193000 
1 1 1   41   12   42 o   10.110   2.2870   8.4610   3.3180   11.760   3.1480 -3.298000 4.574000 
1 1 1   41   12   43 o   13.540   2.1140   15.600   2.6490   11.470   3.2960 4.135000 4.229000 
1 1 1   41   12   44 o   27.960   1.0640   27.530   1.5450   28.400   1.4630 -0.8741000 2.128000 
1 1 1   41   13    0 o   28.340   1.5290   28.340   1.5290   28.340   1.5290 0.000000 0.000000 
1 1 1   41   13    1 o   32.240   0.9232   32.680   1.3190   31.790   1.2920 0.8861000 1.846000 
1 1 1   41   13    2 o   58.510   0.5962   58.040   0.8441   58.990   0.8420 -0.9557000 1.192000 
1 1 1   41   13    3 o   21.700   1.3900   20.860   2.0330   22.550   1.8960 -1.688000 2.780000 
1 1 1   41   13    4 o   36.600   0.8584   37.320   1.2100   35.880   1.2180 1.441000 1.717000 
1 1 1   41   13    5 o   47.470   0.7159   48.930   0.9930   46.010   1.0310 2.916000 1.432000 
1 1 1   41   13    6 o   39.640   0.7887   39.760   1.1530   39.510   1.0770 0.2435000 1.577000 
1 1 1   41   13    7 o   76.650   0.5706   77.370   0.8213   75.930   0.7924 1.439000 1.141000 
1 1 1   41   13    8 o   47.220   0.6815   47.170   0.9721   47.270   0.9553 -0.9792000E-01 1.363000 
1 1 1   41   13    9 o   71.460   0.5750   71.690   0.8167   71.230   0.8096 0.4550000 1.150000 
1 1 1   41   13   10 o   16.450   1.8650   16.720   2.5570   16.180   2.7170 0.5477000 3.730000 
1 1 1   41   13   11 o   36.780   0.8403   36.150   1.2200   37.410   1.1560 -1.263000 1.681000 
1 1 1   41   13   12 o   23.540   1.2570   23.830   1.7220   23.260   1.8330 0.5627000 2.514000 
1 1 1   41   13   13 o   29.070   1.0280   28.820   1.4220   29.320   1.4850 -0.4945000 2.056000 
1 1 1   41   13   14 o   51.230   0.6430   50.200   0.9210   52.270   0.8976 -2.069000 1.286000 
1 1 1   41   13   15 o   13.610   2.0620   15.890   2.6590   11.340   3.1520 4.545000 4.124000 
1 1 1   41   13   16 o   39.010   0.7841   39.560   1.0930   38.460   1.1250 1.098000 1.568000 
1 1 1   41   13   17 o   29.200   1.0130   29.450   1.4490   28.960   1.4170 0.4903000 2.026000 
1 1 1   41   13   18 o   35.280   0.8495   35.140   1.2450   35.420   1.1560 -0.2852000 1.699000 
1 1 1   41   13   19 o   13.570   2.1540   14.160   2.8470   12.980   3.2320 1.183000 4.307000 
1 1 1   41   13   20 o   25.270   1.1690   23.390   1.7680   27.140   1.5280 -3.749000 2.337000 
1 1 1   41   13   21 o   27.830   1.0310   27.520   1.4410   28.140   1.4740 -0.6210000 2.061000 
1 1 1   41   13   22 o   18.900   1.5170   19.600   2.0580   18.190   2.2290 1.407000 3.033000 
1 1 1   41   13   23 o   38.570   0.7415   39.070   1.0480   38.060   1.0500 1.016000 1.483000 
1 1 1   41   13   24 o   30.380   1.0460   30.180   1.4410   30.580   1.5180 -0.4007000 2.093000 
1 1 1   41   13   25 o   40.450   0.9869   29.870   1.4150   51.020   1.3760 -21.15000 1.974000 
1 1 1   41   13   26 o   10.030   2.1830   12.760   3.0340   7.3070   3.1390 5.449000 4.366000 
1 1 1   41   13   27 o   54.800   0.6137   54.650   0.8518   54.950   0.8836 -0.2962000 1.227000 
1 1 1   41   13   28 o   17.330   1.6570   18.820   2.0730   15.850   2.5850 2.975000 3.314000 
1 1 1   41   13   29 o   10.120   2.2200   12.270   3.0890   7.9800   3.1880 4.287000 4.439000 
1 1 1   41   13   30 o   12.690   2.0260   16.130   2.3640   9.2520   3.2910 6.880000 4.052000 
1 1 1   41   13   31 o   10.170   2.2920   11.410   3.2020   8.9300   3.2800 2.478000 4.584000 
1 1 1   41   13   32 o   12.460   2.1680   13.260   2.8740   11.670   3.2480 1.587000 4.336000 
1 1 1   41   13   33 o   34.810   0.8083   34.120   1.1310   35.490   1.1550 -1.376000 1.617000 
1 1 1   41   13   34 o   13.490   2.0740   19.080   2.5530   7.9040   3.2700 11.18000 4.148000 
1 1 1   41   13   35 o   15.420   1.9800   15.410   3.0580   15.420   2.5170 -0.8784000E-02 3.961000 
1 1 1   41   13   36 o   21.340   1.4720   19.060   2.4760   23.610   1.5920 -4.547000 2.944000 
1 1 1   41   13   37 o   11.180   2.3080   13.160   3.3500   9.1940   3.1750 3.964000 4.616000 
1 1 1   41   13   38 o   7.6520   3.3090   7.6520   3.3090  ?   ?       ?      ? 
1 1 1   41   13   39 o   9.2060   3.6180   9.2060   3.6180  ?   ?       ?      ? 
1 1 1   41   13   40 o   16.820   1.7360   15.810   2.6650   17.830   2.2250 -2.020000 3.472000 
1 1 1   41   13   41 o   17.620   1.6560   15.460   2.6370   19.770   2.0030 -4.304000 3.312000 
1 1 1   41   13   42 o   15.520   1.9260   17.310   2.4570   13.720   2.9670 3.593000 3.853000 
1 1 1   41   13   43 o   15.910   1.8990   14.010   3.0610   17.820   2.2500 -3.811000 3.799000 
1 1 1   41   13   44 o   24.550   1.5180   24.360   1.7880   24.750   2.4540 -0.3887000 3.036000 
1 1 1   41   14    0 o   6.8800   3.0630   6.8800   3.0630   6.8800   3.0630 0.000000 0.000000 
1 1 1   41   14    1 o   38.010   0.8240   38.780   1.1830   37.240   1.1470 1.539000 1.648000 
1 1 1   41   14    2 o   13.900   2.0930   11.340   3.2800   16.460   2.6030 -5.113000 4.187000 
1 1 1   41   14    3 o   32.580   0.9468   32.400   1.3280   32.750   1.3500 -0.3537000 1.894000 
1 1 1   41   14    4 o   74.530   0.5687   74.160   0.7972   74.900   0.8113 -0.7365000 1.137000 
1 1 1   41   14    5 o   51.860   0.6694   52.490   0.9460   51.230   0.9475 1.255000 1.339000 
1 1 1   41   14    6 o   46.750   0.7016   46.540   1.0120   46.960   0.9717 -0.4164000 1.403000 
1 1 1   41   14    7 o   66.410   0.5981   66.440   0.8488   66.370   0.8429 0.7437000E-01 1.196000 
1 1 1   41   14    8 o   83.850   0.5693   83.900   0.8047   83.810   0.8055 0.8949000E-01 1.139000 
1 1 1   41   14    9 o   55.570   0.6522   55.870   0.9199   55.280   0.9248 0.5879000 1.304000 
1 1 1   41   14   10 o   55.270   0.6371   55.710   0.8891   54.840   0.9126 0.8725000 1.274000 
1 1 1   41   14   11 o   47.920   0.6767   48.510   0.9373   47.330   0.9762 1.178000 1.353000 
1 1 1   41   14   12 f   76.300   0.6152   77.090   0.8050   75.510   0.9306 1.571000 1.230000 
1 1 1   41   14   13 o   34.310   0.8930   34.460   1.2530   34.150   1.2720 0.3096000 1.786000 
1 1 1   41   14   14 o   44.880   0.7213   45.280   1.0120   44.480   1.0280 0.8014000 1.443000 
1 1 1   41   14   15 o   35.900   0.8380   36.100   1.1880   35.690   1.1820 0.4107000 1.676000 
1 1 1   41   14   16 o   54.780   0.6077   54.130   0.8621   55.430   0.8567 -1.300000 1.215000 
1 1 1   41   14   17 f   9.1560   2.3370   8.6770   3.3190   9.6350   3.2910 -0.9580000 4.674000 
1 1 1   41   14   18 o   23.350   1.2010   23.100   1.7610   23.600   1.6320 -0.5038000 2.402000 
1 1 1   41   14   19 o   44.920   0.6685   44.260   0.9825   45.570   0.9067 -1.307000 1.337000 
1 1 1   41   14   20 o   28.790   0.9273   29.010   1.3590   28.570   1.2620 0.4343000 1.855000 
1 1 1   41   14   21 o   9.5980   2.3310   10.500   3.2540   8.6950   3.3380 1.806000 4.662000 
1 1 1   41   14   22 o   18.170   1.6200   16.900   2.3560   19.440   2.2250 -2.540000 3.240000 
1 1 1   41   14   23 o   38.740   0.8629   38.700   1.1270   38.790   1.3070 -0.9273000E-01 1.726000 
1 1 1   41   14   24 o   45.550   0.8178   41.890   1.0770   49.220   1.2310 -7.336000 1.636000 
1 1 1   41   14   25 o   24.820   1.9440   30.200   1.6270   19.440   3.5310 10.76000 3.888000 
1 1 1   41   14   26 o   27.340   1.0830   27.390   1.4710   27.280   1.5890 0.1118000 2.165000 
1 1 1   41   14   27 o   41.830   0.7593   40.460   1.0730   43.200   1.0740 -2.746000 1.519000 
1 1 1   41   14   28 f   24.840   1.1300   25.850   1.5060   23.820   1.6850 2.024000 2.260000 
1 1 1   41   14   29 o   26.630   1.1820   25.490   1.8750   27.760   1.4390 -2.269000 2.364000 
1 1 1   41   14   30 o   16.000   2.0560   13.080   3.5380   18.910   2.0950 -5.836000 4.112000 
1 1 1   41   14   31 o   16.580   1.9440   15.780   3.1340   17.380   2.3000 -1.602000 3.888000 
1 1 1   41   14   32 o   34.630   0.9609   34.130   1.5090   35.130   1.1900 -0.9991000 1.922000 
1 1 1   41   14   33 o   15.680   1.9990   15.960   3.0510   15.390   2.5840 0.5624000 3.999000 
1 1 1   41   14   34 o   7.0640   2.0770   5.1200   2.5260   9.0080   3.2990 -3.888000 4.155000 
1 1 1   41   14   35 o   28.350   0.9904   28.610   1.4060   28.090   1.3950 0.5243000 1.981000 
1 1 1   41   14   36 o   7.7640   2.1440   6.3550   2.8640   9.1730   3.1910 -2.817000 4.288000 
1 1 1   41   14   37 o   18.850   1.4480   18.030   2.2160   19.680   1.8660 -1.649000 2.897000 
1 1 1   41   14   38 o   13.850   1.9690   18.070   2.3010   9.6280   3.1950 8.443000 3.937000 
1 1 1   41   14   39 o   17.280   2.0610   16.960   3.4260   17.590   2.2930 -0.6384000 4.123000 
1 1 1   41   14   40 o   14.480   1.9830   13.010   3.1270   15.950   2.4390 -2.932000 3.966000 
1 1 1   41   14   41 o   19.550   1.4760   21.240   1.9180   17.860   2.2440 3.379000 2.952000 
1 1 1   41   14   42 o   7.8660   2.1120   10.800   3.4690   4.9320   2.4090 5.867000 4.223000 
1 1 1   41   14   43 o   18.870   1.5300   20.580   2.1100   17.170   2.2160 3.414000 3.060000 
1 1 1   41   15    0 o   7.1790   3.1020   7.1790   3.1020   7.1790   3.1020 0.000000 0.000000 
1 1 1   41   15    1 o   52.520   0.6458   52.990   0.9093   52.040   0.9172 0.9447000 1.292000 
1 1 1   41   15    2 o   41.220   0.7724   42.140   1.0680   40.310   1.1160 1.828000 1.545000 
1 1 1   41   15    3 o   26.620   1.1110   25.980   1.6430   27.250   1.4970 -1.269000 2.223000 
1 1 1   41   15    4 o   67.250   0.5857   66.750   0.8220   67.740   0.8346 -0.9819000 1.171000 
1 1 1   41   15    5 o   75.410   0.5808   75.530   0.8169   75.290   0.8257 0.2414000 1.162000 
1 1 1   41   15    6 f   43.710   0.7261   43.020   1.0470   44.400   1.0070 -1.379000 1.452000 
1 1 1   41   15    7 o   17.650   1.7280   19.030   2.2240   16.280   2.6450 2.754000 3.456000 
1 1 1   41   15    8 o   70.910   0.5704   70.760   0.8001   71.050   0.8134 -0.2872000 1.141000 
1 1 1   41   15    9 o   10.510   2.3890   11.000   3.3880   10.030   3.3700 0.9669000 4.779000 
1 1 1   41   15   10 o   43.880   0.7413   43.600   1.0480   44.150   1.0480 -0.5551000 1.483000 
1 1 1   41   15   11 o   13.700   2.1400   14.030   2.9410   13.370   3.1080 0.6644000 4.279000 
1 1 1   41   15   12 o   45.440   0.7255   46.210   0.9936   44.660   1.0570 1.543000 1.451000 
1 1 1   41   15   13 o   38.300   0.7824   37.990   1.1690   38.600   1.0400 -0.6078000 1.565000 
1 1 1   41   15   14 o   60.570   0.5718   60.240   0.8599   60.900   0.7539 -0.6591000 1.144000 
1 1 1   41   15   15 o   39.010   0.8540   39.760   1.3330   38.260   1.0680 1.500000 1.708000 
1 1 1   41   15   16 o   59.100   0.6033   58.430   0.8463   59.760   0.8601 -1.328000 1.207000 
1 1 1   41   15   17 o   17.610   1.6780   19.550   2.0710   15.670   2.6400 3.886000 3.355000 
1 1 1   41   15   18 o   31.470   0.9280   30.360   1.3040   32.580   1.3210 -2.217000 1.856000 
1 1 1   41   15   19 o   35.150   0.8558   35.320   1.1340   34.980   1.2820 0.3399000 1.712000 
1 1 1   41   15   20 o   24.530   1.1660   24.270   1.5500   24.800   1.7420 -0.5347000 2.332000 
1 1 1   41   15   21 o   12.720   2.2580   12.780   3.0590   12.660   3.3220 0.1174000 4.516000 
1 1 1   41   15   22 o   28.370   1.0830   29.360   1.3710   27.380   1.6770 1.979000 2.166000 
1 1 1   41   15   23 o   39.700   0.8418   39.830   1.0750   39.570   1.2960 0.2596000 1.684000 
1 1 1   41   15   24 o   23.110   1.4870   22.430   2.3350   23.780   1.8440 -1.347000 2.975000 
1 1 1   41   15   25 o   39.990   0.8748   39.560   1.3560   40.420   1.1060 -0.8665000 1.750000 
1 1 1   41   15   26 o   38.820   0.8873   38.970   1.3590   38.670   1.1410 0.2970000 1.775000 
1 1 1   41   15   27 o   15.770   2.1170   17.460   3.0080   14.070   2.9790 3.396000 4.234000 
1 1 1   41   15   28 o   31.890   1.0520   31.280   1.6390   32.510   1.3180 -1.235000 2.103000 
1 1 1   41   15   29 o   20.710   1.4290   19.600   2.1560   21.830   1.8760 -2.227000 2.857000 
1 1 1   41   15   30 o   22.480   1.3260   21.180   2.0620   23.780   1.6680 -2.597000 2.653000 
1 1 1   41   15   31 o   11.440   2.3280   12.190   3.3440   10.680   3.2410 1.504000 4.657000 
1 1 1   41   15   32 o   42.260   0.8083   42.240   1.2590   42.290   1.0140 -0.4799000E-01 1.617000 
1 1 1   41   15   33 o   22.890   1.3440   23.420   2.0660   22.360   1.7190 1.061000 2.687000 
1 1 1   41   15   34 o   8.3170   2.3380   9.1500   3.5160   7.4840   3.0810 1.665000 4.675000 
1 1 1   41   15   35 f   17.740   1.5540   17.980   2.2730   17.510   2.1190 0.4751000 3.107000 
1 1 1   41   15   36 o   10.830   2.2880   11.070   3.3250   10.590   3.1450 0.4856000 4.577000 
1 1 1   41   15   37 o   24.020   1.3450   24.370   1.9950   23.660   1.8040 0.7133000 2.689000 
1 1 1   41   15   38 o   16.510   2.1540   10.370   3.9800   22.650   1.6480 -12.28000 4.307000 
1 1 1   41   15   39 o   7.4490   2.1860   6.5470   2.9470   8.3500   3.2280 -1.803000 4.371000 
1 1 1   41   15   40 o   17.800   1.5920   18.320   2.2310   17.270   2.2720 1.048000 3.184000 
1 1 1   41   15   41 o   23.290   1.2480   25.020   1.6850   21.570   1.8400 3.447000 2.495000 
1 1 1   41   15   42 o   7.5390   2.2460   7.7650   3.2630   7.3130   3.0880 0.4522000 4.492000 
1 1 1   41   15   43 o   14.250   2.0550   15.130   2.8750   13.380   2.9370 1.757000 4.110000 
1 1 1   41   16    0 o   9.0110   3.3610   9.0110   3.3610   9.0110   3.3610 0.000000 0.000000 
1 1 1   41   16    1 o   39.340   0.8120   39.030   1.1190   39.640   1.1770 -0.6065000 1.624000 
1 1 1   41   16    2 o   14.270   2.1450   11.720   3.3880   16.830   2.6310 -5.110000 4.290000 
1 1 1   41   16    3 o   16.770   1.7780   17.610   2.4230   15.940   2.6010 1.672000 3.555000 
1 1 1   41   16    4 o   48.420   0.6988   48.080   1.0130   48.760   0.9629 -0.6870000 1.398000 
1 1 1   41   16    5 f   56.340   0.6226   56.420   0.8967   56.260   0.8639 0.1628000 1.245000 
1 1 1   41   16    6 o   49.290   0.6554   49.560   0.9897   49.020   0.8596 0.5364000 1.311000 
1 1 1   41   16    7 o   16.010   1.7960   15.380   2.7770   16.640   2.2800 -1.260000 3.593000 
1 1 1   41   16    8 o   54.590   0.6681   54.070   0.9329   55.110   0.9566 -1.044000 1.336000 
1 1 1   41   16    9 o   33.030   0.9626   32.900   1.3250   33.160   1.3970 -0.2601000 1.925000 
1 1 1   41   16   10 o   70.680   0.5925   70.990   0.8268   70.370   0.8489 0.6189000 1.185000 
1 1 1   41   16   11 f   26.040   1.1950   24.130   1.7920   27.950   1.5820 -3.814000 2.390000 
1 1 1   41   16   12 o   55.280   0.6287   55.010   0.8744   55.560   0.9037 -0.5515000 1.257000 
1 1 1   41   16   13 o   16.090   1.9830   18.130   2.1960   14.050   3.3030 4.087000 3.966000 
1 1 1   41   16   14 o   67.270   0.5874   66.980   0.8000   67.560   0.8603 -0.5767000 1.175000 
1 1 1   41   16   15 o   7.8340   2.2730   8.1810   3.2110   7.4860   3.2180 0.6949000 4.546000 
1 1 1   41   16   16 o   44.410   0.7365   45.860   1.0240   42.960   1.0590 2.904000 1.473000 
1 1 1   41   16   17 o   58.960   0.6772   57.600   1.0470   60.320   0.8597 -2.724000 1.354000 
1 1 1   41   16   18 o   20.290   1.6580   21.450   2.4260   19.120   2.2600 2.337000 3.315000 
1 1 1   41   16   19 o   45.180   0.7894   45.380   1.2100   44.980   1.0140 0.4023000 1.579000 
1 1 1   41   16   20 o   16.570   2.0410   18.660   2.7770   14.490   2.9920 4.169000 4.082000 
1 1 1   41   16   21 o   31.600   1.1160   31.820   1.6970   31.380   1.4500 0.4402000 2.233000 
1 1 1   41   16   22 o   13.220   2.4770   12.390   3.5130   14.060   3.4940 -1.676000 4.955000 
1 1 1   41   16   23 o   50.990   0.7821   48.160   1.0480   53.820   1.1610 -5.659000 1.564000 
1 1 1   41   16   24 o   57.570   0.6487   58.220   0.9290   56.910   0.9057 1.306000 1.297000 
1 1 1   41   16   25 o   25.200   1.1950   24.780   1.7050   25.620   1.6750 -0.8369000 2.390000 
1 1 1   41   16   26 o   50.110   0.6914   49.470   1.0190   50.740   0.9349 -1.271000 1.383000 
1 1 1   41   16   27 o   13.000   2.2240   15.980   2.8530   10.020   3.4120 5.960000 4.447000 
1 1 1   41   16   28 o   55.840   0.6419   55.810   0.9234   55.870   0.8918 -0.5563000E-01 1.284000 
1 1 1   41   16   29 o   15.910   2.0160   20.480   2.3630   11.330   3.2680 9.152000 4.033000 
1 1 1   41   16   30 o   20.820   1.3780   20.650   2.0040   20.990   1.8910 -0.3408000 2.756000 
1 1 1   41   16   31 o   25.900   1.1120   24.610   1.6830   27.200   1.4540 -2.593000 2.224000 
1 1 1   41   16   32 o   27.190   1.0610   28.620   1.4850   25.760   1.5160 2.854000 2.122000 
1 1 1   41   16   33 o   18.160   1.7090   17.530   2.7310   18.800   2.0560 -1.276000 3.418000 
1 1 1   41   16   34 o   8.0620   2.2450   7.7730   3.1750   8.3520   3.1740 -0.5787000 4.489000 
1 1 1   41   16   35 o   13.510   2.0420   14.380   2.8740   12.630   2.9010 1.752000 4.084000 
1 1 1   41   16   36 o   12.560   2.2230   10.530   3.6430   14.590   2.5480 -4.054000 4.445000 
1 1 1   41   16   37 o   28.410   1.1530   28.230   1.6110   28.600   1.6480 -0.3656000 2.305000 
1 1 1   41   16   38 o   38.420   0.8974   37.940   1.4290   38.910   1.0860 -0.9659000 1.795000 
1 1 1   41   16   39 o   10.770   2.2430   13.040   3.1350   8.4990   3.2080 4.538000 4.485000 
1 1 1   41   16   40 f   11.780   2.1450   14.410   2.8000   9.1430   3.2510 5.268000 4.291000 
1 1 1   41   16   41 o   21.960   1.3190   22.280   1.9040   21.640   1.8260 0.6336000 2.638000 
1 1 1   41   16   42 f   6.9480   2.1560   6.8030   3.0350   7.0940   3.0630 -0.2909000 4.312000 
1 1 1   41   17    0 o   7.5280   3.2530   7.5280   3.2530   7.5280   3.2530 0.000000 0.000000 
1 1 1   41   17    1 o   18.010   1.8250   18.160   2.6000   17.870   2.5610 0.2870000 3.650000 
1 1 1   41   17    2 o   12.560   2.3860   13.090   3.2950   12.020   3.4520 1.075000 4.772000 
1 1 1   41   17    3 o   44.930   0.7834   44.280   1.0970   45.580   1.1190 -1.294000 1.567000 
1 1 1   41   17    4 o   39.330   0.8671   39.930   1.1920   38.730   1.2590 1.205000 1.734000 
1 1 1   41   17    5 o   30.770   1.0710   30.570   1.5310   30.970   1.4990 -0.3970000 2.143000 
1 1 1   41   17    6 o   34.400   0.9535   34.320   1.3900   34.490   1.3050 -0.1673000 1.907000 
1 1 1   41   17    7 o   29.540   1.0960   29.770   1.5590   29.300   1.5410 0.4755000 2.192000 
1 1 1   41   17    8 o   51.870   0.7029   51.670   0.9827   52.070   1.0050 -0.3912000 1.406000 
1 1 1   41   17    9 f   61.770   0.6416   60.830   0.9235   62.720   0.8909 -1.889000 1.283000 
1 1 1   41   17   10 o   61.890   0.6563   61.860   0.8930   61.930   0.9621 -0.6870000E-01 1.313000 
1 1 1   41   17   11 o   59.610   0.6516   59.110   0.9149   60.120   0.9280 -1.014000 1.303000 
1 1 1   41   17   12 o   46.240   0.7478   44.670   1.0910   47.800   1.0230 -3.124000 1.496000 
1 1 1   41   17   13 o   17.190   1.9290   16.490   2.9320   17.900   2.5070 -1.410000 3.857000 
1 1 1   41   17   14 o   37.410   0.8888   38.310   1.2070   36.500   1.3050 1.814000 1.778000 
1 1 1   41   17   15 o   23.110   1.3370   22.580   1.9330   23.640   1.8490 -1.056000 2.675000 
1 1 1   41   17   16 o   38.090   0.8662   39.610   1.1620   36.580   1.2850 3.030000 1.732000 
1 1 1   41   17   17 f   71.530   0.5941   70.990   0.8555   72.070   0.8247 -1.081000 1.188000 
1 1 1   41   17   18 o   27.770   1.1120   28.550   1.5930   26.990   1.5530 1.564000 2.225000 
1 1 1   41   17   19 o   71.480   0.6001   71.380   0.8606   71.580   0.8366 -0.1957000 1.200000 
1 1 1   41   17   20 o   39.300   0.8485   39.340   1.2160   39.270   1.1840 0.7961000E-01 1.697000 
1 1 1   41   17   21 o   40.780   0.8324   39.620   1.2170   41.950   1.1360 -2.331000 1.665000 
1 1 1   41   17   22 o   34.770   1.0110   34.460   1.5400   35.090   1.3100 -0.6284000 2.022000 
1 1 1   41   17   23 o   36.320   0.8969   35.310   1.3000   37.330   1.2370 -2.018000 1.794000 
1 1 1   41   17   24 o   45.590   0.7330   46.290   1.0470   44.880   1.0260 1.415000 1.466000 
1 1 1   41   17   25 o   11.810   2.3520   10.640   3.5290   12.980   3.1100 -2.340000 4.704000 
1 1 1   41   17   26 o   23.590   1.3250   21.660   2.0580   25.510   1.6680 -3.845000 2.650000 
1 1 1   41   17   27 o   11.930   2.3200   13.510   3.1910   10.350   3.3700 3.163000 4.641000 
1 1 1   41   17   28 o   65.980   0.6490   65.610   0.8621   66.350   0.9705 -0.7378000 1.298000 
1 1 1   41   17   29 o   19.570   1.7100   18.020   2.4980   21.130   2.3360 -3.114000 3.420000 
1 1 1   41   17   30 o   20.420   1.4170   22.650   1.7510   18.190   2.2280 4.460000 2.834000 
1 1 1   41   17   31 o   8.0110   2.3120   8.5730   3.4560   7.4490   3.0710 1.124000 4.624000 
1 1 1   41   17   32 o   23.160   1.3430   20.670   2.2160   25.650   1.5190 -4.983000 2.686000 
1 1 1   41   17   33 o   18.480   1.5000   18.580   2.1650   18.380   2.0780 0.2025000 3.000000 
1 1 1   41   17   34 o   17.950   1.5590   18.920   2.0880   16.990   2.3150 1.925000 3.117000 
1 1 1   41   17   35 o   7.8500   2.1060   5.8490   2.7270   9.8510   3.2100 -4.002000 4.212000 
1 1 1   41   17   36 o   21.270   1.4890   19.780   2.2910   22.770   1.9020 -2.987000 2.978000 
1 1 1   41   17   37 o   13.340   2.2520   10.080   3.4810   16.600   2.8590 -6.518000 4.505000 
1 1 1   41   17   38 o   20.010   1.4440   20.150   2.0850   19.880   1.9990 0.2741000 2.888000 
1 1 1   41   17   39 o   11.580   2.2090   13.290   3.0380   9.8840   3.2090 3.401000 4.419000 
1 1 1   41   17   40 o   6.5820   2.0360   5.5970   2.6370   7.5680   3.1030 -1.970000 4.072000 
1 1 1   41   17   41 o   23.010   1.2710   22.610   1.8670   23.410   1.7240 -0.7978000 2.542000 
1 1 1   41   17   42 o   6.5680   2.0870   6.3790   2.9180   6.7570   2.9850 -0.3780000 4.175000 
1 1 1   41   18    0 o   9.4620   3.4640   9.4620   3.4640   9.4620   3.4640 0.000000 0.000000 
1 1 1   41   18    1 o   24.330   1.3880   26.340   1.7360   22.320   2.1650 4.012000 2.776000 
1 1 1   41   18    2 o   54.350   0.7004   55.110   0.9715   53.590   1.0090 1.522000 1.401000 
1 1 1   41   18    3 o   63.030   0.6295   64.200   0.8962   61.870   0.8843 2.328000 1.259000 
1 1 1   41   18    4 o   40.030   0.8861   39.140   1.3120   40.910   1.1920 -1.771000 1.772000 
1 1 1   41   18    5 o   23.100   1.4420   22.380   2.1320   23.820   1.9410 -1.436000 2.883000 
1 1 1   41   18    6 o   22.900   1.3990   21.260   2.0870   24.540   1.8630 -3.285000 2.798000 
1 1 1   41   18    7 o   13.170   2.1480   18.310   2.5250   8.0190   3.4770 10.29000 4.297000 
1 1 1   41   18    8 o   54.580   0.6869   54.560   0.9440   54.610   0.9980 -0.4568000E-01 1.374000 
1 1 1   41   18    9 o   51.610   0.7165   51.010   0.9822   52.220   1.0430 -1.208000 1.433000 
1 1 1   41   18   10 o   72.540   0.6205   73.040   0.8829   72.040   0.8722 1.001000 1.241000 
1 1 1   41   18   11 o   72.330   0.6114   72.590   0.8785   72.060   0.8505 0.5331000 1.223000 
1 1 1   41   18   12 o   49.150   0.7256   48.720   1.0370   49.580   1.0150 -0.8693000 1.451000 
1 1 1   41   18   13 o   13.160   2.3780   12.420   3.5470   13.900   3.1700 -1.484000 4.757000 
1 1 1   41   18   14 o   57.100   0.6601   57.070   0.9348   57.120   0.9322 -0.4691000E-01 1.320000 
1 1 1   41   18   15 o   16.160   2.0010   18.640   2.4540   13.690   3.1620 4.951000 4.003000 
1 1 1   41   18   16 o   14.440   2.1790   15.440   2.9050   13.440   3.2470 1.992000 4.357000 
1 1 1   41   18   17 o   63.550   0.5988   62.910   0.8542   64.190   0.8394 -1.278000 1.198000 
1 1 1   41   18   18 o   41.410   0.7965   41.200   1.1240   41.620   1.1290 -0.4157000 1.593000 
1 1 1   41   18   19 o   57.300   0.6541   57.160   0.9118   57.450   0.9380 -0.2923000 1.308000 
1 1 1   41   18   20 o   19.940   1.5730   20.400   2.1170   19.480   2.3270 0.9178000 3.146000 
1 1 1   41   18   21 o   42.270   0.8443   41.600   1.1300   42.950   1.2550 -1.349000 1.689000 
1 1 1   41   18   22 o   39.740   0.8268   40.000   1.1470   39.480   1.1910 0.5265000 1.654000 
1 1 1   41   18   23 o   29.440   1.0730   29.400   1.5630   29.490   1.4700 -0.9403000E-01 2.146000 
1 1 1   41   18   24 o   43.700   0.7559   43.920   1.1000   43.480   1.0380 0.4343000 1.512000 
1 1 1   41   18   25 o   14.580   2.0400   16.850   2.5740   12.310   3.1650 4.537000 4.080000 
1 1 1   41   18   26 o   13.170   2.2920   14.040   3.1680   12.300   3.3130 1.742000 4.584000 
1 1 1   41   18   27 o   25.690   1.3540   26.660   1.8270   24.730   1.9980 1.938000 2.708000 
1 1 1   41   18   28 o   44.240   0.7853   43.050   1.1060   45.430   1.1150 -2.375000 1.571000 
1 1 1   41   18   29 o   36.740   0.8561   37.230   1.2220   36.250   1.2000 0.9754000 1.712000 
1 1 1   41   18   30 o   8.5210   3.2880  ?   ?    8.5210   3.2880      ?      ? 
1 1 1   41   18   31 o   21.570   1.5780   20.050   2.4550   23.090   1.9830 -3.047000 3.156000 
1 1 1   41   18   32 f   21.980   1.3700   23.370   1.9410   20.600   1.9350 2.771000 2.740000 
1 1 1   41   18   33 o   9.3260   2.3080   9.9420   3.3040   8.7110   3.2240 1.231000 4.616000 
1 1 1   41   18   34 o   19.800   1.3880   20.940   1.8730   18.650   2.0500 2.285000 2.777000 
1 1 1   41   18   35 o   10.660   2.1710   13.030   2.9630   8.2850   3.1730 4.749000 4.341000 
1 1 1   41   18   36 o   33.540   0.8574   35.250   1.1650   31.830   1.2590 3.419000 1.715000 
1 1 1   41   18   37 o   15.200   2.0360   9.0980   3.2110   21.310   2.5040 -12.21000 4.072000 
1 1 1   41   18   38 o   6.8330   2.1060   7.1810   3.0730   6.4860   2.8810 0.6952000 4.212000 
1 1 1   41   18   39 o   7.2440   2.1600   7.1850   3.0760   7.3020   3.0330 -0.1161000 4.320000 
1 1 1   41   18   40 o   7.9330   2.2620   7.3700   3.1390   8.4970   3.2570 -1.128000 4.524000 
1 1 1   41   18   41 o   18.900   1.5770   19.660   2.1790   18.130   2.2800 1.530000 3.154000 
1 1 1   41   19    0 o   15.910   3.0630   15.910   3.0630   15.910   3.0630 0.000000 0.000000 
1 1 1   41   19    1 o   28.020   1.2750   25.870   2.0060   30.170   1.5730 -4.301000 2.550000 
1 1 1   41   19    2 o   45.060   0.8597   44.740   1.2150   45.380   1.2160 -0.6464000 1.719000 
1 1 1   41   19    3 o   23.250   1.5670   25.790   1.7870   20.700   2.5740 5.084000 3.134000 
1 1 1   41   19    4 o   35.560   0.9683   35.890   1.3160   35.240   1.4210 0.6543000 1.937000 
1 1 1   41   19    5 o   20.980   1.6490   20.250   2.4250   21.710   2.2350 -1.456000 3.298000 
1 1 1   41   19    6 o   35.270   0.9758   34.560   1.4080   35.980   1.3520 -1.413000 1.952000 
1 1 1   41   19    7 f   28.640   1.1760   30.270   1.6220   27.000   1.7040 3.271000 2.353000 
1 1 1   41   19    8 o   40.580   0.8621   39.510   1.2670   41.650   1.1690 -2.139000 1.724000 
1 1 1   41   19    9 o   72.260   0.6128   72.510   0.8752   72.010   0.8579 0.4977000 1.226000 
1 1 1   41   19   10 o   24.390   1.3460   22.950   1.9690   25.830   1.8350 -2.881000 2.691000 
1 1 1   41   19   11 o   47.890   0.7598   48.940   1.0650   46.840   1.0840 2.094000 1.520000 
1 1 1   41   19   12 o   49.130   0.8325   48.130   1.2120   50.120   1.1420 -1.988000 1.665000 
1 1 1   41   19   13 o   42.350   0.8159   43.700   1.1420   41.000   1.1650 2.696000 1.632000 
1 1 1   41   19   14 o   57.750   0.6501   56.550   0.9384   58.960   0.8999 -2.413000 1.300000 
1 1 1   41   19   15 o   23.860   1.3330   22.060   2.0730   25.660   1.6770 -3.598000 2.666000 
1 1 1   41   19   16 o   10.840   2.3070   13.790   3.2350   7.8990   3.2900 5.891000 4.613000 
1 1 1   41   19   17 o   63.390   0.6206   63.000   0.8921   63.780   0.8631 -0.7772000 1.241000 
1 1 1   41   19   18 o   82.860   0.5806   82.950   0.8301   82.770   0.8118 0.1839000 1.161000 
1 1 1   41   19   19 o   36.340   1.0290   38.120   1.4150   34.560   1.4940 3.561000 2.058000 
1 1 1   41   19   20 o   18.190   1.7210   18.300   2.4690   18.080   2.3990 0.2165000 3.443000 
1 1 1   41   19   21 o   43.320   0.7754   43.130   1.0970   43.510   1.0960 -0.3798000 1.551000 
1 1 1   41   19   22 o   42.140   0.7867   42.060   1.1230   42.220   1.1020 -0.1658000 1.573000 
1 1 1   41   19   23 f   40.190   0.8191   40.930   1.1770   39.450   1.1400 1.485000 1.638000 
1 1 1   41   19   24 o   48.440   0.6983   48.450   1.0190   48.430   0.9552 0.1885000E-01 1.397000 
1 1 1   41   19   25 o   15.530   1.9810   15.690   2.7910   15.370   2.8120 0.3110000 3.962000 
1 1 1   41   19   26 o   35.870   0.8891   33.550   1.3370   38.190   1.1720 -4.642000 1.778000 
1 1 1   41   19   27 o   16.270   1.8720   17.840   2.4200   14.700   2.8570 3.143000 3.744000 
1 1 1   41   19   28 o   43.360   0.7505   41.640   1.1090   45.080   1.0110 -3.436000 1.501000 
1 1 1   41   19   29 o   25.510   1.1580   26.100   1.6400   24.930   1.6350 1.168000 2.316000 
1 1 1   41   19   30 o   10.780   2.3720   13.390   3.5230   8.1700   3.1780 5.222000 4.745000 
1 1 1   41   19   31 o   10.230   2.3660   8.8810   3.5000   11.590   3.1840 -2.705000 4.732000 
1 1 1   41   19   32 o   10.470   2.2290   8.9770   3.2280   11.960   3.0750 -2.979000 4.458000 
1 1 1   41   19   33 o   13.110   2.0710   12.720   3.0030   13.490   2.8520 -0.7686000 4.141000 
1 1 1   41   19   34 o   9.4740   2.2800   10.330   3.2670   8.6190   3.1820 1.710000 4.561000 
1 1 1   41   19   35 o   13.750   1.9950   9.9760   3.2960   17.530   2.2480 -7.555000 3.989000 
1 1 1   41   19   36 o   25.860   1.1570   25.550   1.5650   26.170   1.7050 -0.6189000 2.314000 
1 1 1   41   19   37 o   9.0650   2.2850   10.170   3.3220   7.9650   3.1390 2.201000 4.571000 
1 1 1   41   19   38 o   14.950   1.9270   16.040   2.6140   13.860   2.8320 2.174000 3.853000 
1 1 1   41   19   39 o   9.6150   2.2860   7.9650   3.2280   11.270   3.2380 -3.300000 4.572000 
1 1 1   41   19   40 o   18.270   1.6050   18.320   2.2710   18.210   2.2690 0.1103000 3.210000 
1 1 1   41   19   41 o   10.740   2.3830   12.260   3.3730   9.2240   3.3660 3.036000 4.765000 
1 1 1   41   20    0 o   21.190   2.1310   21.190   2.1310   21.190   2.1310 0.000000 0.000000 
1 1 1   41   20    1 o   61.860   0.6595   61.580   0.9294   62.130   0.9360 -0.5494000 1.319000 
1 1 1   41   20    2 o   40.030   0.9136   40.480   1.2610   39.570   1.3220 0.9101000 1.827000 
1 1 1   41   20    3 o   44.370   0.8076   44.030   1.1270   44.710   1.1570 -0.6810000 1.615000 
1 1 1   41   20    4 o   12.700   2.4820   12.440   3.6440   12.950   3.3720 -0.5093000 4.965000 
1 1 1   41   20    5 o   28.610   1.1420   28.460   1.6720   28.760   1.5550 -0.2979000 2.283000 
1 1 1   41   20    6 o   33.150   1.0290   33.050   1.5080   33.250   1.4010 -0.1974000 2.058000 
1 1 1   41   20    7 o   13.620   2.2640   16.880   2.7950   10.360   3.5610 6.518000 4.527000 
1 1 1   41   20    8 o   48.480   0.7490   49.250   1.0760   47.720   1.0430 1.528000 1.498000 
1 1 1   41   20    9 o   67.450   0.6128   67.940   0.8660   66.960   0.8672 0.9795000 1.226000 
1 1 1   41   20   10 o   10.700   2.4600   8.5600   3.5860   12.850   3.3680 -4.287000 4.920000 
1 1 1   41   20   11 o   36.890   0.9120   36.370   1.3880   37.410   1.1840 -1.042000 1.824000 
1 1 1   41   20   12 o   55.280   0.6544   55.840   0.9292   54.720   0.9217 1.117000 1.309000 
1 1 1   41   20   13 o   45.760   0.7622   46.410   1.0400   45.100   1.1150 1.310000 1.524000 
1 1 1   41   20   14 o   54.630   0.6914   54.350   0.9944   54.920   0.9609 -0.5766000 1.383000 
1 1 1   41   20   15 o   30.250   1.0620   30.350   1.5750   30.140   1.4250 0.2090000 2.124000 
1 1 1   41   20   16 o   13.570   2.2230   16.000   2.8610   11.140   3.4040 4.860000 4.447000 
1 1 1   41   20   17 o   58.960   0.6313   58.970   0.8934   58.960   0.8922 0.1405000E-01 1.263000 
1 1 1   41   20   18 f   52.950   0.7138   52.690   1.0620   53.210   0.9534 -0.5145000 1.428000 
1 1 1   41   20   19 f   25.900   1.2340   25.640   1.8350   26.160   1.6490 -0.5248000 2.467000 
1 1 1   41   20   20 o   20.290   1.5320   19.410   2.2360   21.170   2.0950 -1.759000 3.064000 
1 1 1   41   20   21 f   48.220   0.6878   47.310   0.9673   49.120   0.9779 -1.804000 1.376000 
1 1 1   41   20   22 o   49.870   0.6922   50.570   0.9763   49.170   0.9814 1.408000 1.384000 
1 1 1   41   20   23 f   54.160   0.6439   55.540   0.9156   52.780   0.9055 2.760000 1.288000 
1 1 1   41   20   24 o   37.400   0.8793   36.960   1.2840   37.840   1.2020 -0.8829000 1.759000 
1 1 1   41   20   25 o   42.280   0.8844   44.840   1.2430   39.710   1.2580 5.131000 1.769000 
1 1 1   41   20   26 f   14.470   2.1030   12.790   3.2500   16.150   2.6680 -3.360000 4.205000 
1 1 1   41   20   27 o   28.880   1.0230   28.200   1.4770   29.550   1.4170 -1.356000 2.047000 
1 1 1   41   20   28 o   49.740   0.6610   49.590   0.9567   49.900   0.9124 -0.3049000 1.322000 
1 1 1   41   20   29 o   24.830   1.1620   23.200   1.7820   26.460   1.4920 -3.259000 2.324000 
1 1 1   41   20   30 o   9.2770   2.3130   7.8210   3.3120   10.730   3.2300 -2.913000 4.626000 
1 1 1   41   20   31 o   21.940   1.3160   20.930   1.9610   22.950   1.7540 -2.016000 2.631000 
1 1 1   41   20   32 o   8.7480   2.1920   6.9620   2.9920   10.530   3.2060 -3.572000 4.385000 
1 1 1   41   20   33 o   13.980   2.0500   13.130   3.0220   14.830   2.7700 -1.698000 4.100000 
1 1 1   41   20   34 o   14.220   1.9670   12.900   3.0970   15.530   2.4270 -2.624000 3.934000 
1 1 1   41   20   35 o   13.170   2.1410   12.610   3.2080   13.720   2.8370 -1.105000 4.283000 
1 1 1   41   20   36 o   14.570   2.0060   15.810   2.5980   13.340   3.0560 2.468000 4.011000 
1 1 1   41   20   37 o   7.8030   2.0720   10.490   3.3310   5.1130   2.4640 5.380000 4.144000 
1 1 1   41   20   38 o   5.9210   1.9330   5.2410   2.5290   6.6000   2.9250 -1.359000 3.867000 
1 1 1   41   20   39 o   8.2060   2.2710   9.4790   3.3890   6.9320   3.0240 2.547000 4.542000 
1 1 1   41   20   40 o   14.190   2.1060   14.680   2.9430   13.710   3.0120 0.9687000 4.211000 
1 1 1   41   21    0 o   60.500   0.9218   60.500   0.9218   60.500   0.9218 0.000000 0.000000 
1 1 1   41   21    1 o   63.490   0.6413   63.460   0.9113   63.520   0.9025 -0.5895000E-01 1.283000 
1 1 1   41   21    2 o   34.430   1.0360   35.030   1.4330   33.830   1.4980 1.198000 2.073000 
1 1 1   41   21    3 o   19.600   1.7000   21.010   2.1760   18.190   2.6130 2.823000 3.401000 
1 1 1   41   21    4 o   29.420   1.1340   30.660   1.5480   28.180   1.6590 2.474000 2.269000 
1 1 1   41   21    5 o   34.690   0.9760   34.240   1.4120   35.130   1.3480 -0.8903000 1.952000 
1 1 1   41   21    6 o   26.560   1.2050   25.650   1.7790   27.480   1.6270 -1.831000 2.411000 
1 1 1   41   21    7 o   57.480   0.7136   56.490   1.0790   58.460   0.9337 -1.972000 1.427000 
1 1 1   41   21    8 f   39.640   0.8445   39.650   1.1690   39.630   1.2190 0.2047000E-01 1.689000 
1 1 1   41   21    9 f   6.8160   2.1530   7.6650   3.2510   5.9680   2.8230 1.696000 4.305000 
1 1 1   41   21   10 o   13.600   2.3260   12.140   3.5310   15.060   3.0290 -2.923000 4.652000 
1 1 1   41   21   11 o   32.570   1.0030   33.740   1.3920   31.400   1.4440 2.341000 2.006000 
1 1 1   41   21   12 o   28.030   1.1440   27.980   1.6510   28.080   1.5840 -0.1025000 2.288000 
1 1 1   41   21   13 o   43.580   0.7779   42.540   1.1440   44.610   1.0540 -2.073000 1.556000 
1 1 1   41   21   14 o   49.200   0.7164   49.320   1.0260   49.090   1.0000 0.2284000 1.433000 
1 1 1   41   21   15 o   28.900   1.1160   25.930   1.7400   31.870   1.3970 -5.943000 2.232000 
1 1 1   41   21   16 o   23.010   1.5500   27.900   1.9530   18.130   2.4080 9.771000 3.101000 
1 1 1   41   21   17 o   55.160   0.7448   55.040   1.0850   55.280   1.0210 -0.2409000 1.490000 
1 1 1   41   21   18 o   45.570   0.7890   45.080   1.2000   46.070   1.0250 -0.9824000 1.578000 
1 1 1   41   21   19 o   23.770   1.2630   24.100   1.7620   23.440   1.8090 0.6655000 2.525000 
1 1 1   41   21   20 o   6.8710   2.1380   6.6160   2.9810   7.1250   3.0650 -0.5097000 4.276000 
1 1 1   41   21   21 o   52.100   0.6556   51.700   0.9372   52.510   0.9171 -0.8175000 1.311000 
1 1 1   41   21   22 o   31.840   0.9630   32.520   1.3740   31.150   1.3490 1.362000 1.926000 
1 1 1   41   21   23 o   35.400   0.8711   36.190   1.2330   34.610   1.2310 1.588000 1.742000 
1 1 1   41   21   24 f   31.120   0.9974   32.400   1.3830   29.840   1.4370 2.559000 1.995000 
1 1 1   41   21   25 o   11.630   2.1950   14.840   2.8400   8.4120   3.3470 6.428000 4.390000 
1 1 1   41   21   26 o   10.700   2.3930   10.090   3.4280   11.300   3.3420 -1.209000 4.787000 
1 1 1   41   21   27 o   10.560   2.3190   10.980   3.3150   10.150   3.2440 0.8359000 4.638000 
1 1 1   41   21   28 o   39.980   0.8437   38.920   1.3140   41.030   1.0590 -2.111000 1.687000 
1 1 1   41   21   29 o   22.600   1.4210   22.720   2.2190   22.480   1.7760 0.2419000 2.842000 
1 1 1   41   21   30 o   12.380   2.1380   10.240   3.2820   14.520   2.7390 -4.285000 4.275000 
1 1 1   41   21   31 o   35.140   0.8181   34.330   1.2060   35.940   1.1060 -1.607000 1.636000 
1 1 1   41   21   32 o   11.260   2.0910   14.590   2.7760   7.9340   3.1290 6.656000 4.182000 
1 1 1   41   21   33 o   13.420   2.1120   13.340   3.0250   13.490   2.9500 -0.1451000 4.225000 
1 1 1   41   21   34 o   31.220   0.9979   34.040   1.2740   28.410   1.5360 5.628000 1.996000 
1 1 1   41   21   35 o   17.600   1.6270   16.340   2.5030   18.870   2.0800 -2.530000 3.254000 
1 1 1   41   21   36 o   13.040   2.1660   12.550   3.1460   13.530   2.9790 -0.9789000 4.332000 
1 1 1   41   21   37 o   11.120   2.3370   10.520   3.3890   11.710   3.2180 -1.188000 4.673000 
1 1 1   41   21   38 o   14.160   2.0490   14.710   2.8560   13.610   2.9390 1.097000 4.098000 
1 1 1   41   21   39 o   6.8240   2.1160   6.3880   2.9120   7.2610   3.0720 -0.8729000 4.233000 
1 1 1   41   22    0 o   58.270   0.9820   58.270   0.9820   58.270   0.9820 0.000000 0.000000 
1 1 1   41   22    1 o   43.400   0.8682   43.220   1.1470   43.590   1.3030 -0.3659000 1.736000 
1 1 1   41   22    2 o   56.050   0.6965   56.400   1.0050   55.700   0.9650 0.7015000 1.393000 
1 1 1   41   22    3 o   37.070   0.9423   37.040   1.3610   37.100   1.3030 -0.6661000E-01 1.885000 
1 1 1   41   22    4 o   44.750   0.7916   44.270   1.1060   45.220   1.1330 -0.9570000 1.583000 
1 1 1   41   22    5 o   32.380   1.0410   32.130   1.4560   32.620   1.4880 -0.4843000 2.082000 
1 1 1   41   22    6 o   8.7190   2.4330   7.5680   3.2290   9.8710   3.6420 -2.304000 4.867000 
1 1 1   41   22    7 f   52.180   0.6947   51.900   0.9817   52.460   0.9831 -0.5568000 1.389000 
1 1 1   41   22    8 o   16.340   2.0030   13.780   3.1220   18.890   2.5120 -5.106000 4.007000 
1 1 1   41   22    9 o   16.720   1.9500   15.410   2.9790   18.030   2.5180 -2.622000 3.901000 
1 1 1   41   22   10 o   20.480   1.5670   21.420   2.0760   19.540   2.3480 1.888000 3.134000 
1 1 1   41   22   11 o   15.740   2.0950   16.150   2.8050   15.330   3.1120 0.8210000 4.189000 
1 1 1   41   22   12 o   11.010   2.4570   9.4150   3.5860   12.610   3.3580 -3.192000 4.913000 
1 1 1   41   22   13 o   32.190   1.0520   31.800   1.5090   32.580   1.4650 -0.7864000 2.104000 
1 1 1   41   22   14 o   48.060   0.7208   48.470   1.0120   47.660   1.0270 0.8108000 1.442000 
1 1 1   41   22   15 o   24.240   1.6870   25.490   2.4290   22.990   2.3420 2.494000 3.374000 
1 1 1   41   22   16 o   26.230   1.2370   23.840   1.9260   28.610   1.5540 -4.771000 2.474000 
1 1 1   41   22   17 o   70.910   0.5890   71.860   0.8488   69.950   0.8169 1.914000 1.178000 
1 1 1   41   22   18 o   24.900   1.1860   25.510   1.6960   24.290   1.6600 1.221000 2.373000 
1 1 1   41   22   19 o   5.6860   1.9040   5.9060   2.7660   5.4650   2.6170 0.4413000 3.808000 
1 1 1   41   22   20 o   28.440   1.0390   28.170   1.4940   28.720   1.4440 -0.5567000 2.078000 
1 1 1   41   22   21 o   58.670   0.6132   59.500   0.8665   57.850   0.8679 1.653000 1.226000 
1 1 1   41   22   22 o   31.720   0.9666   31.810   1.3830   31.620   1.3510 0.1907000 1.933000 
1 1 1   41   22   23 o   21.900   1.6760   15.010   2.8900   28.780   1.6990 -13.77000 3.352000 
1 1 1   41   22   24 o   33.950   0.9773   33.160   1.3770   34.740   1.3870 -1.583000 1.955000 
1 1 1   41   22   25 o   16.590   1.8200   17.260   2.4330   15.920   2.7070 1.339000 3.639000 
1 1 1   41   22   26 f   13.110   2.1260   13.740   2.9450   12.490   3.0680 1.242000 4.253000 
1 1 1   41   22   27 o   4.5560   1.5950   5.0180   2.4420   4.0940   2.0540 0.9245000 3.191000 
1 1 1   41   22   28 o   34.550   0.9343   34.050   1.4200   35.050   1.2150 -1.005000 1.869000 
1 1 1   41   22   29 o   15.780   1.7950   13.980   2.8150   17.590   2.2280 -3.617000 3.590000 
1 1 1   41   22   30 o   15.380   1.8440   13.520   3.0170   17.230   2.1200 -3.710000 3.687000 
1 1 1   41   22   31 o   14.870   1.9100   14.830   2.8050   14.910   2.5930 -0.8750000E-01 3.820000 
1 1 1   41   22   32 o   20.410   1.4070   21.170   1.9430   19.650   2.0370 1.520000 2.815000 
1 1 1   41   22   33 o   13.460   2.2880   14.050   3.0250   12.860   3.4330 1.184000 4.575000 
1 1 1   41   22   34 o   9.9600   2.3410   11.500   3.2540   8.4230   3.3670 3.074000 4.682000 
1 1 1   41   22   35 o   10.190   2.3240   9.1480   3.2640   11.220   3.3080 -2.077000 4.647000 
1 1 1   41   22   36 o   18.590   1.5640   18.330   2.2710   18.850   2.1510 -0.5219000 3.128000 
1 1 1   41   22   37 o   6.1520   1.9800   5.5300   2.6300   6.7750   2.9600 -1.245000 3.960000 
1 1 1   41   22   38 o   21.590   1.3990   23.090   1.9120   20.090   2.0430 3.006000 2.798000 
1 1 1   41   22   39 o   10.410   2.0790   6.4430   2.9570   14.380   2.9240 -7.933000 4.159000 
1 1 1   41   23    0 o   25.040   1.9610   25.040   1.9610   25.040   1.9610 0.000000 0.000000 
1 1 1   41   23    1 o   68.790   0.6235   68.290   0.8793   69.290   0.8843 -0.9947000 1.247000 
1 1 1   41   23    2 o   31.540   1.0520   32.210   1.5060   30.870   1.4710 1.337000 2.105000 
1 1 1   41   23    3 o   25.340   1.3260   24.010   2.0060   26.670   1.7340 -2.656000 2.652000 
1 1 1   41   23    4 o   25.790   1.2760   25.630   1.7960   25.960   1.8140 -0.3319000 2.552000 
1 1 1   41   23    5 o   36.350   0.9297   36.720   1.2790   35.970   1.3490 0.7411000 1.859000 
1 1 1   41   23    6 o   32.870   1.0060   32.200   1.3930   33.550   1.4520 -1.352000 2.012000 
1 1 1   41   23    7 f   28.920   1.1220   26.420   1.7070   31.410   1.4570 -4.993000 2.244000 
1 1 1   41   23    8 o   33.740   0.9844   30.840   1.4230   36.640   1.3600 -5.800000 1.969000 
1 1 1   41   23    9 o   17.810   1.8420   16.360   2.8210   19.270   2.3690 -2.911000 3.684000 
1 1 1   41   23   10 o   50.150   0.7171   49.620   0.9820   50.690   1.0450 -1.071000 1.434000 
1 1 1   41   23   11 o   6.1730   2.0270   7.4090   3.2320   4.9370   2.4490 2.472000 4.055000 
1 1 1   41   23   12 o   48.480   0.7425   49.220   1.0770   47.740   1.0230 1.475000 1.485000 
1 1 1   41   23   13 o   34.500   1.0150   33.710   1.3740   35.300   1.4930 -1.584000 2.029000 
1 1 1   41   23   14 o   41.200   0.8446   40.920   1.1410   41.480   1.2460 -0.5563000 1.689000 
1 1 1   41   23   15 o   26.950   1.1520   24.630   1.7870   29.260   1.4540 -4.623000 2.304000 
1 1 1   41   23   16 o   36.650   0.8729   36.490   1.2840   36.810   1.1830 -0.3171000 1.746000 
1 1 1   41   23   17 o   34.450   0.9141   33.830   1.3600   35.080   1.2210 -1.252000 1.828000 
1 1 1   41   23   18 o   20.530   1.4100   20.570   2.0780   20.490   1.9050 0.7786000E-01 2.820000 
1 1 1   41   23   19 o   14.710   2.0320   14.710   2.9010   14.710   2.8470 -0.3090000E-03 4.065000 
1 1 1   41   23   20 o   27.300   1.0530   27.200   1.5170   27.390   1.4610 -0.1900000 2.106000 
1 1 1   41   23   21 o   32.130   0.9330   30.110   1.3920   34.150   1.2420 -4.041000 1.866000 
1 1 1   41   23   22 o   25.740   1.3540   25.510   1.9270   25.980   1.9030 -0.4757000 2.708000 
1 1 1   41   23   23 f   21.160   1.5270   22.760   2.2020   19.560   2.1170 3.209000 3.055000 
1 1 1   41   23   24 o   18.190   1.6610   15.960   2.6580   20.430   1.9910 -4.466000 3.321000 
1 1 1   41   23   25 o   9.9080   2.2440   7.3810   3.1280   12.430   3.2200 -5.053000 4.489000 
1 1 1   41   23   26 o   10.280   2.2520   12.630   3.2120   7.9330   3.1580 4.695000 4.505000 
1 1 1   41   23   27 o   11.670   2.2540   11.060   3.3060   12.280   3.0660 -1.221000 4.509000 
1 1 1   41   23   28 o   23.460   1.2230   20.190   1.9260   26.740   1.5090 -6.555000 2.447000 
1 1 1   41   23   29 o   8.0400   2.2290   8.2610   3.2010   7.8190   3.1040 0.4415000 4.459000 
1 1 1   41   23   30 o   15.440   1.8170   14.980   2.7330   15.910   2.3950 -0.9238000 3.634000 
1 1 1   41   23   31 o   11.490   2.1810   8.5230   3.3960   14.460   2.7360 -5.932000 4.361000 
1 1 1   41   23   32 o   33.170   1.0080   34.030   1.3140   32.310   1.5290 1.719000 2.016000 
1 1 1   41   23   33 o   14.650   2.2210   16.570   2.7450   12.730   3.4920 3.838000 4.442000 
1 1 1   41   23   34 o   8.1760   2.1310   5.0240   2.4350   11.330   3.4970 -6.305000 4.261000 
1 1 1   41   23   35 o   17.370   1.6320   17.780   2.2700   16.960   2.3460 0.8243000 3.265000 
1 1 1   41   23   36 o   10.140   2.3100   8.8770   3.2960   11.410   3.2390 -2.533000 4.621000 
1 1 1   41   23   37 o   23.760   1.2630   22.530   1.8940   24.990   1.6720 -2.459000 2.527000 
1 1 1   41   23   38 o   18.960   1.5650   19.080   2.2630   18.840   2.1630 0.2375000 3.131000 
1 1 1   41   24    0 o   10.980   3.6560   10.980   3.6560   10.980   3.6560 0.000000 0.000000 
1 1 1   41   24    1 o   43.590   0.8040   43.770   1.1290   43.410   1.1450 0.3615000 1.608000 
1 1 1   41   24    2 o   30.760   1.0620   31.120   1.5360   30.400   1.4680 0.7195000 2.125000 
1 1 1   41   24    3 f   17.640   1.9230   19.910   2.4140   15.370   2.9950 4.537000 3.846000 
1 1 1   41   24    4 o   20.120   1.6120   19.850   2.3080   20.390   2.2500 -0.5308000 3.224000 
1 1 1   41   24    5 o   42.680   0.7967   43.120   1.1190   42.250   1.1340 0.8709000 1.593000 
1 1 1   41   24    6 o   39.930   0.8552   37.310   1.2300   42.550   1.1880 -5.241000 1.710000 
1 1 1   41   24    7 o   28.250   1.1360   28.110   1.6100   28.400   1.6020 -0.2877000 2.271000 
1 1 1   41   24    8 o   32.110   1.0320   31.540   1.4090   32.690   1.5090 -1.143000 2.065000 
1 1 1   41   24    9 o   43.480   0.7923   44.200   1.1120   42.750   1.1290 1.452000 1.585000 
1 1 1   41   24   10 o   39.010   0.9206   39.130   1.1680   38.890   1.4240 0.2336000 1.841000 
1 1 1   41   24   11 f   39.130   0.9363   39.120   1.2370   39.140   1.4060 -0.2668000E-01 1.873000 
1 1 1   41   24   12 o   23.220   1.3640   23.950   1.9270   22.490   1.9310 1.458000 2.728000 
1 1 1   41   24   13 f   17.970   1.7980   16.980   2.6700   18.970   2.4080 -1.992000 3.595000 
1 1 1   41   24   14 o   9.8630   2.2970   7.3360   3.1530   12.390   3.3410 -5.054000 4.594000 
1 1 1   41   24   15 o   36.810   0.8541   36.420   1.2680   37.210   1.1440 -0.7974000 1.708000 
1 1 1   41   24   16 o   12.810   2.2920   11.640   3.3880   13.980   3.0890 -2.339000 4.584000 
1 1 1   41   24   17 f   25.900   1.1530   25.680   1.6840   26.120   1.5740 -0.4344000 2.305000 
1 1 1   41   24   18 o   23.780   1.2160   23.550   1.7880   24.010   1.6470 -0.4563000 2.431000 
1 1 1   41   24   19 o   29.330   1.0260   30.290   1.3930   28.380   1.5080 1.908000 2.053000 
1 1 1   41   24   20 o   17.230   1.8670   16.280   2.5540   18.170   2.7240 -1.894000 3.735000 
1 1 1   41   24   21 o   24.440   1.5140   24.550   2.4940   24.330   1.7180 0.2186000 3.028000 
1 1 1   41   24   22 o   8.6800   2.2480   6.7570   2.9880   10.600   3.3600 -3.845000 4.496000 
1 1 1   41   24   23 o   28.390   1.0020   28.350   1.4300   28.430   1.4040 -0.8333000E-01 2.004000 
1 1 1   41   24   24 o   8.0420   2.2070   9.5150   3.3350   6.5690   2.8910 2.946000 4.413000 
1 1 1   41   24   25 f   36.110   0.8826   35.540   1.2040   36.680   1.2910 -1.140000 1.765000 
1 1 1   41   24   26 o   19.500   1.6690   18.800   2.5510   20.210   2.1510 -1.406000 3.337000 
1 1 1   41   24   27 o   8.6550   2.2640   9.8550   3.3270   7.4550   3.0730 2.400000 4.529000 
1 1 1   41   24   28 o   19.440   1.4500   18.630   2.2000   20.260   1.8890 -1.636000 2.900000 
1 1 1   41   24   29 o   19.790   1.3990   19.370   2.0670   20.210   1.8870 -0.8348000 2.799000 
1 1 1   41   24   30 o   16.750   1.9860   15.860   3.2850   17.640   2.2340 -1.773000 3.972000 
1 1 1   41   24   31 o   34.580   0.8786   35.990   1.2560   33.170   1.2290 2.819000 1.757000 
1 1 1   41   24   32 o   24.950   1.1520   26.230   1.5820   23.660   1.6760 2.566000 2.305000 
1 1 1   41   24   33 o   9.8200   2.3190   11.460   3.3840   8.1800   3.1710 3.281000 4.638000 
1 1 1   41   24   34 o   7.4780   2.2240   6.9880   3.0280   7.9680   3.2590 -0.9802000 4.449000 
1 1 1   41   24   35 o   10.580   2.0800   14.130   2.8650   7.0360   3.0160 7.093000 4.160000 
1 1 1   41   24   36 o   8.8360   2.3450   9.3780   3.3840   8.2940   3.2470 1.083000 4.690000 
1 1 1   41   24   37 o   26.940   1.2160   26.330   1.9090   27.560   1.5070 -1.223000 2.432000 
1 1 1   41   25    0 o   19.330   2.5000   19.330   2.5000   19.330   2.5000 0.000000 0.000000 
1 1 1   41   25    1 o   33.820   0.9896   35.590   1.3130   32.060   1.4810 3.521000 1.979000 
1 1 1   41   25    2 f   26.050   1.2800   25.040   1.9370   27.070   1.6740 -2.035000 2.560000 
1 1 1   41   25    3 o   11.200   2.0050   16.750   2.9530   5.6550   2.7110 11.10000 4.009000 
1 1 1   41   25    4 o   22.170   1.4390   22.720   1.9790   21.630   2.0910 1.084000 2.879000 
1 1 1   41   25    5 o   41.960   0.8949   40.440   1.3680   43.480   1.1540 -3.035000 1.790000 
1 1 1   41   25    6 o   41.050   0.9017   41.260   1.3030   40.840   1.2470 0.4216000 1.803000 
1 1 1   41   25    7 o   31.680   1.2880   21.840   2.0700   41.530   1.5340 -19.69000 2.576000 
1 1 1   41   25    8 o   27.180   1.1980   27.270   1.6050   27.100   1.7790 0.1638000 2.396000 
1 1 1   41   25    9 f   28.100   1.1230   28.520   1.5580   27.680   1.6160 0.8401000 2.245000 
1 1 1   41   25   10 o   23.350   1.4770   23.990   1.8360   22.720   2.3140 1.264000 2.954000 
1 1 1   41   25   11 o   43.790   0.7765   45.210   1.0730   42.380   1.1230 2.830000 1.553000 
1 1 1   41   25   12 f   22.590   1.3730   23.000   1.9940   22.180   1.8880 0.8178000 2.746000 
1 1 1   41   25   13 o   8.7540   2.3770   8.1500   3.3150   9.3580   3.4090 -1.208000 4.754000 
1 1 1   41   25   14 o   6.6360   2.1090   6.5130   2.9490   6.7600   3.0170 -0.2474000 4.219000 
1 1 1   41   25   15 o   25.750   1.1740   25.280   1.7370   26.230   1.5810 -0.9532000 2.348000 
1 1 1   41   25   16 o   29.810   1.0240   30.420   1.4200   29.190   1.4770 1.224000 2.049000 
1 1 1   41   25   17 o   23.760   1.2380   24.110   1.7770   23.420   1.7240 0.6927000 2.476000 
1 1 1   41   25   18 o   4.6950   2.3330   4.6950   2.3330  ?   ?       ?      ? 
1 1 1   41   25   19 o   30.910   2.0960  ?   ?    30.910   2.0960      ?      ? 
1 1 1   41   25   20 o   8.3450   2.3260   10.690   3.7410   5.9980   2.7660 4.693000 4.652000 
1 1 1   41   25   21 o   12.050   2.0420   7.8030   3.2270   16.290   2.5030 -8.485000 4.084000 
1 1 1   41   25   22 o   18.440   1.5830   19.230   2.1800   17.650   2.2960 1.578000 3.166000 
1 1 1   41   25   23 o   25.330   1.2140   23.870   1.6540   26.800   1.7780 -2.934000 2.428000 
1 1 1   41   25   24 o   13.140   2.2410   10.060   3.5350   16.230   2.7560 -6.162000 4.482000 
1 1 1   41   25   25 o   35.310   0.8331   33.760   1.2550   36.870   1.0960 -3.115000 1.666000 
1 1 1   41   25   26 o   17.220   1.6100   15.540   2.5320   18.910   1.9880 -3.376000 3.219000 
1 1 1   41   25   27 o   21.900   1.2300   21.160   1.7880   22.630   1.6890 -1.476000 2.460000 
1 1 1   41   25   28 o   9.8200   2.0710   13.130   2.9570   6.5090   2.8990 6.622000 4.141000 
1 1 1   41   25   29 o   29.970   0.9570   30.290   1.4010   29.650   1.3040 0.6403000 1.914000 
1 1 1   41   25   30 o   26.650   1.3330   29.530   1.8350   23.780   1.9340 5.741000 2.667000 
1 1 1   41   25   31 o   31.830   1.0700   33.100   1.5800   30.550   1.4430 2.545000 2.139000 
1 1 1   41   25   32 o   6.4780   2.0580   6.9470   3.0370   6.0100   2.7780 0.9376000 4.116000 
1 1 1   41   25   33 o   14.620   1.9310   14.120   2.8600   15.120   2.5950 -0.9957000 3.861000 
1 1 1   41   25   34 o   12.310   2.3210   10.790   3.6460   13.830   2.8720 -3.046000 4.642000 
1 1 1   41   25   35 o   11.220   2.2680   8.6880   3.4860   13.740   2.9040 -5.055000 4.537000 
1 1 1   41   25   36 o   14.550   2.2030   13.570   3.4850   15.540   2.6950 -1.967000 4.406000 
1 1 1   41   26    0 o   7.3940   3.1850   7.3940   3.1850   7.3940   3.1850 0.000000 0.000000 
1 1 1   41   26    1 o   25.090   1.2730   23.380   1.9260   26.800   1.6650 -3.420000 2.546000 
1 1 1   41   26    2 o   13.280   2.4420   13.890   3.3720   12.670   3.5340 1.221000 4.885000 
1 1 1   41   26    3 o   7.4370   2.2320   8.7490   3.4280   6.1260   2.8590 2.622000 4.464000 
1 1 1   41   26    4 o   22.440   1.4060   22.830   1.9460   22.060   2.0300 0.7751000 2.812000 
1 1 1   41   26    5 o   6.6060   2.1320   6.6970   3.0500   6.5140   2.9800 0.1824000 4.264000 
1 1 1   41   26    6 o   36.070   0.9013   36.280   1.2980   35.860   1.2510 0.4222000 1.803000 
1 1 1   41   26    7 o   19.140   1.6880   18.490   2.5110   19.790   2.2580 -1.306000 3.377000 
1 1 1   41   26    8 f   37.820   0.8820   37.790   1.2310   37.850   1.2640 -0.5833000E-01 1.764000 
1 1 1   41   26    9 o   9.4390   2.3790   11.350   3.5090   7.5260   3.2140 3.825000 4.758000 
1 1 1   41   26   10 o   13.970   2.2770   12.480   3.4130   15.470   3.0140 -2.990000 4.553000 
1 1 1   41   26   11 o   52.510   0.6600   53.240   0.9229   51.780   0.9438 1.459000 1.320000 
1 1 1   41   26   12 o   18.460   1.5980   19.150   2.2030   17.760   2.3150 1.396000 3.196000 
1 1 1   41   26   13 o   39.630   0.8297   40.230   1.1780   39.020   1.1680 1.207000 1.659000 
1 1 1   41   26   14 f   24.450   1.2740   24.520   1.8530   24.390   1.7480 0.1253000 2.548000 
1 1 1   41   26   15 o   14.150   2.0960   14.780   2.9370   13.530   2.9910 1.249000 4.192000 
1 1 1   41   26   16 o   7.1600   2.2050   5.6960   2.6840   8.6230   3.5000 -2.927000 4.410000 
1 1 1   41   26   17 o   31.450   1.7230  ?   ?    31.450   1.7230      ?      ? 
1 1 1   41   26   18 o   6.9680   2.2000   5.8890   2.7810   8.0470   3.4090 -2.158000 4.400000 
1 1 1   41   26   19 o   11.420   2.2750   9.0890   3.3280   13.750   3.1030 -4.661000 4.550000 
1 1 1   41   26   20 o   14.410   2.0360   12.670   3.2910   16.150   2.3970 -3.481000 4.071000 
1 1 1   41   26   21 o   14.730   1.9780   14.260   2.9590   15.200   2.6270 -0.9395000 3.957000 
1 1 1   41   26   22 o   6.5730   2.0290   7.8410   3.1760   5.3040   2.5250 2.537000 4.058000 
1 1 1   41   26   23 o   26.470   1.2710   28.320   1.6680   24.620   1.9190 3.702000 2.543000 
1 1 1   41   26   24 o   13.920   2.1190   13.990   2.7610   13.850   3.2140 0.1470000 4.237000 
1 1 1   41   26   25 o   50.750   0.6407   50.940   0.9176   50.570   0.8943 0.3742000 1.281000 
1 1 1   41   26   26 o   31.230   0.9063   31.380   1.3610   31.070   1.1970 0.3142000 1.813000 
1 1 1   41   26   27 o   7.2130   2.1680   7.3850   3.1330   7.0420   2.9960 0.3427000 4.335000 
1 1 1   41   26   28 o   14.340   2.2390   16.430   3.1620   12.260   3.1720 4.176000 4.479000 
1 1 1   41   26   29 o   40.450   0.8314   36.140   1.2420   44.750   1.1060 -8.603000 1.663000 
1 1 1   41   26   30 o   16.380   1.7880   19.200   2.0870   13.560   2.9040 5.641000 3.576000 
1 1 1   41   26   31 o   17.310   1.6700   16.140   2.4660   18.470   2.2520 -2.328000 3.339000 
1 1 1   41   26   32 o   15.110   2.0520   12.370   3.4580   17.860   2.2090 -5.494000 4.103000 
1 1 1   41   26   33 o   7.9610   2.3090   9.2300   3.5460   6.6920   2.9580 2.539000 4.618000 
1 1 1   41   26   34 o   25.480   1.2110   25.040   1.8780   25.920   1.5300 -0.8743000 2.422000 
1 1 1   41   26   35 o   13.720   2.0420   13.150   2.9700   14.280   2.8040 -1.129000 4.085000 
1 1 1   41   26   36 f   21.300   2.3010   16.260   3.5990   26.350   2.8680 -10.08000 4.603000 
1 1 1   41   27    0 f   38.920   1.1720   38.920   1.1720   38.920   1.1720 0.000000 0.000000 
1 1 1   41   27    1 o   10.760   2.5020   10.270   3.5990   11.260   3.4760 -0.9859000 5.004000 
1 1 1   41   27    2 o   28.450   1.1160   28.150   1.5720   28.750   1.5840 -0.5982000 2.232000 
1 1 1   41   27    3 o   18.480   1.7270   20.410   2.0840   16.550   2.7550 3.859000 3.454000 
1 1 1   41   27    4 o   43.230   0.8150   43.640   1.1470   42.820   1.1580 0.8238000 1.630000 
1 1 1   41   27    5 o   20.240   1.5790   18.540   2.4140   21.950   2.0350 -3.414000 3.158000 
1 1 1   41   27    6 o   48.590   0.7090   49.400   1.0240   47.780   0.9806 1.615000 1.418000 
1 1 1   41   27    7 o   17.070   1.8530   16.130   2.7780   18.000   2.4530 -1.870000 3.706000 
1 1 1   41   27    8 o   30.230   1.0200   31.710   1.4370   28.750   1.4480 2.963000 2.040000 
1 1 1   41   27    9 o   15.900   1.9310   14.930   2.8440   16.870   2.6120 -1.930000 3.861000 
1 1 1   41   27   10 o   10.110   2.2280   7.5080   3.1990   12.710   3.1020 -5.203000 4.456000 
1 1 1   41   27   11 o   50.290   0.6792   51.080   0.9523   49.500   0.9687 1.584000 1.358000 
1 1 1   41   27   12 o   12.790   2.2840   11.310   3.3980   14.270   3.0540 -2.960000 4.569000 
1 1 1   41   27   13 o   19.420   1.6550   19.520   2.3440   19.330   2.3360 0.1904000 3.309000 
1 1 1   41   27   14 o   13.550   2.3840   12.350   3.4540   14.740   3.2860 -2.396000 4.767000 
1 1 1   41   27   15 o   36.880   0.9645   39.570   1.2880   34.200   1.4360 5.366000 1.929000 
1 1 1   41   27   16 o   5.1330   1.7690   5.0680   2.4720   5.1970   2.5330 -0.1286000 3.539000 
1 1 1   41   27   17 f   12.080   2.3150   8.9530   3.3830   15.220   3.1610 -6.263000 4.630000 
1 1 1   41   27   18 o   18.700   1.5550   17.870   2.2920   19.520   2.1020 -1.644000 3.110000 
1 1 1   41   27   19 o   30.150   0.9510   31.530   1.3450   28.780   1.3450 2.749000 1.902000 
1 1 1   41   27   20 o   6.3760   2.0230   5.8790   2.7240   6.8740   2.9910 -0.9945000 4.045000 
1 1 1   41   27   21 o   30.420   0.9431   31.620   1.3180   29.210   1.3490 2.406000 1.886000 
1 1 1   41   27   22 o   14.130   2.1540   15.100   3.0210   13.160   3.0700 1.937000 4.308000 
1 1 1   41   27   23 f   6.0630   1.9660   5.9100   2.7350   6.2160   2.8240 -0.3063000 3.931000 
1 1 1   41   27   24 o   10.780   2.1900   12.650   2.9270   8.9010   3.2580 3.750000 4.380000 
1 1 1   41   27   25 o   41.160   0.7316   40.890   1.0650   41.440   1.0040 -0.5485000 1.463000 
1 1 1   41   27   26 o   6.9470   2.1090   6.1500   2.7990   7.7430   3.1550 -1.593000 4.217000 
1 1 1   41   27   27 o   10.330   2.3750   13.380   3.6140   7.2790   3.0820 6.098000 4.750000 
1 1 1   41   27   28 o   28.300   1.4200   32.210   1.5420   24.390   2.3840 7.821000 2.839000 
1 1 1   41   27   29 o   31.560   0.9980   30.060   1.5290   33.060   1.2820 -3.003000 1.996000 
1 1 1   41   27   30 o   6.3800   2.0550   6.5650   2.9950   6.1950   2.8140 0.3702000 4.110000 
1 1 1   41   27   31 o   8.6610   2.3470   8.2770   3.3770   9.0450   3.2600 -0.7676000 4.694000 
1 1 1   41   27   32 o   8.1610   2.2300   9.2580   3.2710   7.0650   3.0330 2.193000 4.460000 
1 1 1   41   27   33 o   7.0790   2.1320   6.4270   2.8690   7.7310   3.1550 -1.304000 4.264000 
1 1 1   41   27   34 o   9.7130   2.0850   13.050   2.9960   6.3730   2.9000 6.679000 4.169000 
1 1 1   41   27   35 o   14.780   2.2090   10.860   3.5870   18.710   2.5810 -7.852000 4.419000 
1 1 1   41   28    0 o   20.490   2.3670   20.490   2.3670   20.490   2.3670 0.000000 0.000000 
1 1 1   41   28    1 o   51.300   0.7082   51.700   1.0110   50.900   0.9924 0.8045000 1.416000 
1 1 1   41   28    2 o   42.370   0.7860   42.340   1.1210   42.400   1.1030 -0.5383000E-01 1.572000 
1 1 1   41   28    3 o   31.520   1.0410   29.750   1.5480   33.300   1.3930 -3.546000 2.083000 
1 1 1   41   28    4 o   52.180   0.6850   52.110   0.9470   52.250   0.9900 -0.1319000 1.370000 
1 1 1   41   28    5 o   28.790   1.1250   30.520   1.4940   27.060   1.6830 3.465000 2.251000 
1 1 1   41   28    6 o   57.080   0.6490   57.350   0.9053   56.810   0.9301 0.5311000 1.298000 
1 1 1   41   28    7 o   6.7120   2.1420   7.2060   3.1750   6.2190   2.8770 0.9861000 4.285000 
1 1 1   41   28    8 o   12.230   2.3430   13.810   3.1100   10.650   3.5050 3.158000 4.686000 
1 1 1   41   28    9 o   12.160   2.3770   10.470   3.5580   13.850   3.1510 -3.379000 4.753000 
1 1 1   41   28   10 o   21.210   1.4340   21.560   1.9550   20.870   2.0980 0.6874000 2.867000 
1 1 1   41   28   11 o   44.070   0.8143   43.700   1.1360   44.440   1.1660 -0.7447000 1.629000 
1 1 1   41   28   12 o   27.170   1.2340   25.440   1.9240   28.900   1.5440 -3.460000 2.467000 
1 1 1   41   28   13 o   20.880   1.7180   22.910   1.7730   18.850   2.9440 4.060000 3.436000 
1 1 1   41   28   14 o   11.000   2.5020   9.9130   3.4540   12.100   3.6220 -2.183000 5.004000 
1 1 1   41   28   15 o   37.210   0.8562   36.830   1.2720   37.580   1.1460 -0.7597000 1.712000 
1 1 1   41   28   16 o   18.660   1.5320   19.580   2.0480   17.730   2.2780 1.847000 3.063000 
1 1 1   41   28   17 o   21.180   1.3030   22.180   1.6930   20.180   1.9810 2.003000 2.605000 
1 1 1   41   28   18 o   25.240   1.1030   25.770   1.5070   24.710   1.6120 1.065000 2.207000 
1 1 1   41   28   19 o   35.850   0.9186   33.850   1.3210   37.860   1.2760 -4.007000 1.837000 
1 1 1   41   28   20 o   26.670   1.5740   19.520   2.6410   33.820   1.7110 -14.30000 3.147000 
1 1 1   41   28   21 o   8.9500   2.3550   7.9120   3.3610   9.9880   3.2990 -2.076000 4.710000 
1 1 1   41   28   22 o   13.890   2.0350   14.570   2.8110   13.210   2.9430 1.360000 4.070000 
1 1 1   41   28   23 o   30.640   0.8924   30.650   1.3020   30.640   1.2210 0.1630000E-01 1.785000 
1 1 1   41   28   24 o   7.3490   2.1630   6.6260   2.9450   8.0720   3.1690 -1.446000 4.326000 
1 1 1   41   28   25 o   16.530   1.6430   17.800   2.1590   15.260   2.4780 2.532000 3.286000 
1 1 1   41   28   26 o   20.250   1.5120   20.440   2.2300   20.050   2.0420 0.3834000 3.024000 
1 1 1   41   28   27 o   11.460   2.5440   12.480   3.4690   10.440   3.7230 2.041000 5.089000 
1 1 1   41   28   28 o   22.380   1.5890   21.280   2.1810   23.480   2.3100 -2.208000 3.177000 
1 1 1   41   28   29 o   27.770   1.0160   28.490   1.3880   27.060   1.4840 1.430000 2.032000 
1 1 1   41   28   30 o   25.680   1.1220   26.180   1.5230   25.180   1.6470 0.9946000 2.243000 
1 1 1   41   28   31 o   7.9780   2.2290   8.4170   3.2050   7.5400   3.0990 0.8777000 4.458000 
1 1 1   41   28   32 o   14.220   1.9440   14.060   2.8100   14.380   2.6870 -0.3163000 3.888000 
1 1 1   41   28   33 o   7.9130   2.1930   6.3430   2.8550   9.4830   3.3300 -3.140000 4.386000 
1 1 1   41   28   34 o   12.850   2.4240   16.310   2.9610   9.3900   3.8380 6.916000 4.847000 
1 1 1   41   29    0 o   11.210   3.5180   11.210   3.5180   11.210   3.5180 0.000000 0.000000 
1 1 1   41   29    1 o   43.380   0.7967   44.400   1.0740   42.360   1.1770 2.042000 1.593000 
1 1 1   41   29    2 o   33.350   0.9624   32.750   1.3710   33.940   1.3510 -1.190000 1.925000 
1 1 1   41   29    3 o   47.850   0.7344   48.450   1.0450   47.260   1.0320 1.185000 1.469000 
1 1 1   41   29    4 o   19.410   1.7080   16.540   2.8620   22.280   1.8670 -5.738000 3.417000 
1 1 1   41   29    5 o   37.460   0.8726   37.840   1.2560   37.080   1.2110 0.7591000 1.745000 
1 1 1   41   29    6 o   49.220   0.7059   50.270   0.9861   48.180   1.0100 2.084000 1.412000 
1 1 1   41   29    7 o   38.840   0.8209   39.620   1.1620   38.060   1.1590 1.562000 1.642000 
1 1 1   41   29    8 o   40.170   0.8287   40.550   1.1460   39.800   1.1970 0.7498000 1.657000 
1 1 1   41   29    9 o   18.430   1.6280   18.850   2.2930   18.000   2.3110 0.8556000 3.255000 
1 1 1   41   29   10 o   12.930   2.6720   12.820   3.9790   13.030   3.5680 -0.2045000 5.344000 
1 1 1   41   29   11 o   17.750   1.7550   20.800   2.0100   14.700   2.8770 6.101000 3.510000 
1 1 1   41   29   12 o   5.7790   1.9260   6.0870   2.8110   5.4720   2.6340 0.6158000 3.852000 
1 1 1   41   29   13 o   6.9050   2.1190   5.8090   2.7440   8.0010   3.2300 -2.192000 4.239000 
1 1 1   41   29   14 o   12.690   2.2280   11.170   3.3580   14.220   2.9290 -3.051000 4.456000 
1 1 1   41   29   15 f   12.190   2.2120   11.960   3.1440   12.410   3.1120 -0.4478000 4.424000 
1 1 1   41   29   16 o   9.0290   2.3110   9.2690   3.2930   8.7890   3.2420 0.4802000 4.622000 
1 1 1   41   29   17 o   19.290   1.7910   24.750   2.1170   13.820   2.8890 10.93000 3.581000 
1 1 1   41   29   18 o   21.680   2.1160   29.280   1.9760   14.080   3.7420 15.20000 4.231000 
1 1 1   41   29   19 o   15.000   2.0170   20.500   1.8680   9.4940   3.5760 11.00000 4.035000 
1 1 1   41   29   20 o   15.360   1.7530   14.890   2.5840   15.820   2.3700 -0.9258000 3.506000 
1 1 1   41   29   21 o   22.680   1.1860   21.610   1.6390   23.760   1.7150 -2.154000 2.372000 
1 1 1   41   29   22 o   21.210   1.2720   22.420   1.7130   20.010   1.8800 2.414000 2.544000 
1 1 1   41   29   23 o   41.090   0.7682   39.990   1.1280   42.200   1.0440 -2.210000 1.536000 
1 1 1   41   29   24 o   8.5010   2.1130   5.6440   2.7040   11.360   3.2490 -5.715000 4.227000 
1 1 1   41   29   25 o   25.690   1.3160   27.810   1.6740   23.560   2.0320 4.248000 2.633000 
1 1 1   41   29   26 o   6.1990   2.8210   6.1990   2.8210  ?   ?       ?      ? 
1 1 1   41   29   27 o   8.6710   2.3030   9.0820   3.3110   8.2600   3.2010 0.8215000 4.605000 
1 1 1   41   29   28 o   11.610   2.3090   12.130   3.1540   11.090   3.3730 1.046000 4.618000 
1 1 1   41   29   29 o   20.670   1.3960   20.030   2.0580   21.310   1.8860 -1.285000 2.791000 
1 1 1   41   29   30 o   19.300   1.4630   19.500   2.0700   19.100   2.0670 0.4002000 2.926000 
1 1 1   41   29   31 f   7.8700   2.2450   7.6130   3.1270   8.1260   3.2200 -0.5133000 4.489000 
1 1 1   41   29   32 o   7.7200   2.0450   10.360   3.2740   5.0750   2.4520 5.289000 4.090000 
1 1 1   41   29   33 o   16.120   4.6620   16.120   4.6620  ?   ?       ?      ? 
1 1 1   41   30    0 o   14.770   3.0760   14.770   3.0760   14.770   3.0760 0.000000 0.000000 
1 1 1   41   30    1 o   16.120   1.9470   15.980   2.8270   16.250   2.6790 -0.2767000 3.895000 
1 1 1   41   30    2 o   8.0630   2.2360   9.9060   3.4350   6.2200   2.8620 3.686000 4.471000 
1 1 1   41   30    3 o   25.650   1.2240   24.440   1.8050   26.850   1.6550 -2.413000 2.449000 
1 1 1   41   30    4 o   24.030   1.4720   19.920   2.3110   28.140   1.8220 -8.214000 2.943000 
1 1 1   41   30    5 o   10.750   2.7160   8.4870   3.2970   13.000   4.3180 -4.518000 5.433000 
1 1 1   41   30    6 o   27.860   1.1300   25.820   1.6660   29.890   1.5270 -4.074000 2.260000 
1 1 1   41   30    7 o   16.390   1.8110   17.640   2.2700   15.150   2.8210 2.490000 3.621000 
1 1 1   41   30    8 o   37.780   0.8421   38.340   1.1670   37.220   1.2150 1.117000 1.684000 
1 1 1   41   30    9 o   14.570   2.0740   14.570   2.8280   14.570   3.0340 0.1749000E-02 4.148000 
1 1 1   41   30   10 o   25.910   1.1440   26.890   1.5260   24.930   1.7050 1.963000 2.288000 
1 1 1   41   30   11 f   16.520   1.8590   15.700   2.6610   17.340   2.5960 -1.638000 3.718000 
1 1 1   41   30   12 o   10.380   2.3920   11.770   3.3120   8.9890   3.4530 2.779000 4.785000 
1 1 1   41   30   13 o   32.990   0.9748   31.340   1.5530   34.640   1.1790 -3.293000 1.950000 
1 1 1   41   30   15 o   30.430   1.3220   29.570   2.1750   31.300   1.5020 -1.734000 2.643000 
1 1 1   41   30   16 o   39.380   1.0240   50.920   1.2290   27.840   1.6390 23.08000 2.049000 
1 1 1   41   30   17 o   11.580   3.5500  ?   ?    11.580   3.5500      ?      ? 
1 1 1   41   30   18 o   13.920   1.9660   15.990   2.4590   11.850   3.0680 4.147000 3.932000 
1 1 1   41   30   19 o   9.9050   2.3910   11.410   3.5240   8.4040   3.2320 3.001000 4.782000 
1 1 1   41   30   20 o   7.5530   2.2160   7.2190   3.1580   7.8860   3.1100 -0.6672000 4.432000 
1 1 1   41   30   21 o   29.440   0.9433   30.540   1.3090   28.330   1.3590 2.213000 1.887000 
1 1 1   41   30   22 o   13.460   2.0150   13.550   2.7960   13.370   2.9020 0.1794000 4.030000 
1 1 1   41   30   23 o   22.460   1.2380   23.250   1.7960   21.680   1.7040 1.572000 2.476000 
1 1 1   41   30   24 o   17.680   1.5690   16.490   2.3870   18.880   2.0380 -2.390000 3.139000 
1 1 1   41   30   25 o   15.930   1.8960   15.940   2.3470   15.920   2.9790 0.2003000E-01 3.792000 
1 1 1   41   30   26 o   12.410   2.1780   13.710   2.8920   11.100   3.2560 2.608000 4.355000 
1 1 1   41   30   27 o   7.8940   2.2050   6.9670   2.9750   8.8210   3.2550 -1.854000 4.410000 
1 1 1   41   30   28 o   15.930   1.7380   15.200   2.4720   16.660   2.4430 -1.463000 3.476000 
1 1 1   41   30   29 o   15.600   1.8020   15.570   2.4740   15.630   2.6200 -0.5209000E-01 3.603000 
1 1 1   41   30   30 o   17.390   1.4960   18.050   2.2260   16.730   1.9990 1.326000 2.992000 
1 1 1   41   30   31 o   6.4120   1.9980   6.3020   2.8370   6.5220   2.8150 -0.2200000 3.996000 
1 1 1   41   31    0 o   36.960   1.1820   36.960   1.1820   36.960   1.1820 0.000000 0.000000 
1 1 1   41   31    1 o   14.180   2.1310   16.130   2.6290   12.240   3.3540 3.890000 4.261000 
1 1 1   41   31    2 o   18.370   1.6310   18.140   2.2880   18.600   2.3250 -0.4660000 3.262000 
1 1 1   41   31    3 o   12.360   2.2400   14.260   2.8370   10.460   3.4660 3.799000 4.479000 
1 1 1   41   31    4 o   15.670   1.8860   16.810   2.4410   14.520   2.8760 2.282000 3.773000 
1 1 1   41   31    5 o   9.5240   2.3180   11.280   3.3620   7.7710   3.1910 3.506000 4.635000 
1 1 1   41   31    6 o   19.680   1.4880   19.100   2.2700   20.270   1.9250 -1.178000 2.976000 
1 1 1   41   31    7 f   14.980   2.0030   13.110   3.2130   16.860   2.3930 -3.748000 4.006000 
1 1 1   41   31    8 o   22.160   1.2730   23.670   1.7220   20.650   1.8760 3.015000 2.547000 
1 1 1   41   31    9 o   17.940   1.6120   18.340   2.2750   17.530   2.2860 0.8080000 3.225000 
1 1 1   41   31   10 o   20.860   1.6450   18.190   2.8230   23.520   1.6900 -5.325000 3.291000 
1 1 1   41   31   11 f   5.0330   1.7550   5.2070   2.5650   4.8600   2.3960 0.3465000 3.510000 
1 1 1   41   31   12 f   34.300   1.2400   43.670   1.4040   24.940   2.0460 18.73000 2.481000 
1 1 1   41   31   13 o   37.410   1.0460   36.430   1.5110   38.390   1.4450 -1.964000 2.091000 
1 1 1   41   31   14 o   9.1330   2.2990   13.850   4.0310   4.4200   2.2110 9.427000 4.597000 
1 1 1   41   31   15 o   22.530   1.3080   22.920   2.0080   22.140   1.6780 0.7885000 2.616000 
1 1 1   41   31   16 o   10.160   2.3720   9.1850   3.5540   11.140   3.1420 -1.951000 4.744000 
1 1 1   41   31   17 o   16.080   1.7900   14.110   2.7860   18.050   2.2470 -3.942000 3.579000 
1 1 1   41   31   18 o   15.180   1.9000   16.210   2.3940   14.160   2.9510 2.056000 3.800000 
1 1 1   41   31   19 o   8.3040   2.2410   9.5320   3.3100   7.0750   3.0220 2.457000 4.482000 
1 1 1   41   31   20 o   18.720   1.5300   18.730   2.1560   18.710   2.1700 0.1914000E-01 3.059000 
1 1 1   41   31   21 o   19.290   1.4930   20.140   1.9660   18.430   2.2480 1.706000 2.987000 
1 1 1   41   31   22 o   22.800   1.6030   25.180   1.9900   20.430   2.5140 4.754000 3.206000 
1 1 1   41   31   23 o   14.010   2.3180   18.020   2.8560   9.9980   3.6510 8.017000 4.635000 
1 1 1   41   31   24 o   10.710   2.2740   10.460   3.2440   10.970   3.1880 -0.5041000 4.548000 
1 1 1   41   31   25 o   7.5280   2.1050   6.8080   2.9250   8.2490   3.0270 -1.442000 4.210000 
1 1 1   41   31   26 o   10.130   2.1750   9.8980   3.1800   10.360   2.9670 -0.4608000 4.350000 
1 1 1   41   31   27 o   7.1190   2.0660   6.1990   2.8000   8.0390   3.0380 -1.840000 4.132000 
1 1 1   41   31   28 o   6.6670   2.0090   8.0450   3.1670   5.2890   2.4710 2.757000 4.017000 
1 1 1   41   31   29 o   15.390   1.7530   15.890   2.4160   14.880   2.5410 1.009000 3.506000 
1 1 1   41   31   30 o   7.9390   2.2400   8.1590   3.1900   7.7200   3.1450 0.4389000 4.480000 
1 1 1   41   32    0 o   17.260   2.4080   17.260   2.4080   17.260   2.4080 0.000000 0.000000 
1 1 1   41   32    1 o   16.460   1.7590   17.400   2.2350   15.530   2.7160 1.872000 3.517000 
1 1 1   41   32    2 o   21.850   1.3450   22.680   1.8190   21.020   1.9810 1.657000 2.690000 
1 1 1   41   32    3 o   6.7530   2.1140   6.8280   3.0290   6.6780   2.9500 0.1499000 4.228000 
1 1 1   41   32    4 o   10.120   2.2930   8.3670   3.2990   11.880   3.1850 -3.513000 4.586000 
1 1 1   41   32    5 f   13.600   2.3310   13.560   3.5370   13.630   3.0380 -0.6518000E-01 4.663000 
1 1 1   41   32    6 o   6.1250   2.8290  ?   ?    6.1250   2.8290      ?      ? 
1 1 1   41   32    7 o   14.800   1.9530   15.900   2.5880   13.700   2.9260 2.203000 3.906000 
1 1 1   41   32    8 o   33.850   1.2260   30.730   2.0170   36.970   1.3930 -6.234000 2.452000 
1 1 1   41   32    9 o   19.020   1.9920   7.3080   3.4380   30.730   2.0130 -23.42000 3.984000 
1 1 1   41   32   10 o   18.990   2.1090   21.240   2.1510   16.730   3.6290 4.512000 4.218000 
1 1 1   41   32   11 o   7.7930   2.2280   8.8920   3.3200   6.6940   2.9710 2.198000 4.456000 
1 1 1   41   32   12 o   11.650   1.9810   17.230   2.7910   6.0780   2.8120 11.15000 3.962000 
1 1 1   41   32   13 o   13.280   2.1000   14.330   2.8560   12.240   3.0780 2.093000 4.199000 
1 1 1   41   32   14 o   22.080   1.2910   21.990   1.8210   22.180   1.8290 -0.1880000 2.581000 
1 1 1   41   32   15 o   33.750   0.8751   33.180   1.2520   34.320   1.2230 -1.140000 1.750000 
1 1 1   41   32   16 o   25.100   1.1080   25.380   1.4960   24.820   1.6360 0.5629000 2.217000 
1 1 1   41   32   17 o   7.9210   2.2130   8.0770   3.1640   7.7650   3.0950 0.3124000 4.426000 
1 1 1   41   32   18 f   7.5820   2.2350   7.0260   3.0350   8.1370   3.2810 -1.111000 4.469000 
1 1 1   41   32   19 o   7.8390   3.2320   7.8390   3.2320  ?   ?       ?      ? 
1 1 1   41   32   20 o   12.830   2.4100   12.900   3.2580   12.770   3.5520 0.1279000 4.820000 
1 1 1   41   32   21 o   23.030   1.2230   24.510   1.6440   21.560   1.8100 2.942000 2.445000 
1 1 1   41   32   22 o   15.280   1.9780   13.280   3.4430   17.290   1.9490 -4.019000 3.956000 
1 1 1   41   32   23 o   7.6010   2.1430   6.9360   2.9710   8.2650   3.0880 -1.329000 4.285000 
1 1 1   41   32   24 o   13.080   2.0010   15.720   2.4580   10.430   3.1590 5.286000 4.003000 
1 1 1   41   32   25 o   15.390   1.8220   20.610   1.7950   10.160   3.1710 10.45000 3.643000 
1 1 1   41   32   26 o   12.090   2.0230   14.220   2.6510   9.9590   3.0570 4.262000 4.046000 
1 1 1   41   32   27 o   9.2570   2.0440   5.9500   2.7160   12.560   3.0550 -6.613000 4.087000 
1 1 1   41   32   28 o   17.390   1.5190   18.800   1.8830   15.980   2.3840 2.824000 3.038000 
1 1 1   41   32   29 o   13.240   2.0300   12.730   2.9340   13.750   2.8080 -1.021000 4.061000 
1 1 1   41   33    0 o   17.650   2.4260   17.650   2.4260   17.650   2.4260 0.000000 0.000000 
1 1 1   41   33    1 o   14.110   2.1170   16.730   2.7380   11.490   3.2280 5.242000 4.233000 
1 1 1   41   33    2 o   23.850   1.3470   21.960   2.1730   25.740   1.5920 -3.788000 2.693000 
1 1 1   41   33    3 o   21.840   1.3810   19.560   2.2780   24.110   1.5630 -4.542000 2.762000 
1 1 1   41   33    4 o   12.360   2.1490   7.7200   3.2770   17.000   2.7800 -9.282000 4.297000 
1 1 1   41   33    5 o   21.120   1.7470   21.410   2.7940   20.830   2.0970 0.5845000 3.494000 
1 1 1   41   33    6 o   5.5170   1.8450   6.0160   2.8150   5.0180   2.3860 0.9972000 3.690000 
1 1 1   41   33    7 o   7.0240   2.1250   8.5950   3.4320   5.4530   2.5080 3.142000 4.251000 
1 1 1   41   33    8 o   21.290   1.2420   20.400   1.9470   22.180   1.5430 -1.773000 2.485000 
1 1 1   41   33    9 o   26.530   1.0270   26.440   1.5410   26.620   1.3580 -0.1826000 2.054000 
1 1 1   41   33   10 f   18.780   1.4400   19.660   2.0940   17.900   1.9780 1.758000 2.881000 
1 1 1   41   33   11 o   26.270   1.0970   25.530   1.5520   27.010   1.5510 -1.476000 2.194000 
1 1 1   41   33   12 o   14.400   1.8740   14.150   2.7320   14.650   2.5670 -0.5001000 3.748000 
1 1 1   41   33   13 o   23.860   1.1000   24.940   1.4790   22.770   1.6290 2.171000 2.200000 
1 1 1   41   33   14 o   19.420   1.4790   21.740   1.7860   17.090   2.3570 4.653000 2.957000 
1 1 1   41   33   15 o   14.610   1.8620   12.510   2.9500   16.720   2.2730 -4.209000 3.724000 
1 1 1   41   33   16 f   14.990   2.0320   15.940   2.3830   14.040   3.2920 1.895000 4.064000 
1 1 1   41   33   17 o   15.500   2.1330   13.710   2.9330   17.290   3.0970 -3.576000 4.265000 
1 1 1   41   33   18 o   11.690   2.4090   8.0770   3.3410   15.300   3.4720 -7.224000 4.819000 
1 1 1   41   33   19 o   17.270   1.8290   19.180   2.2240   15.370   2.9040 3.808000 3.658000 
1 1 1   41   33   20 o   15.680   1.9050   18.030   2.3900   13.330   2.9680 4.705000 3.811000 
1 1 1   41   33   21 o   6.8550   2.0220   5.3290   2.5360   8.3800   3.1490 -3.051000 4.043000 
1 1 1   41   33   22 o   14.330   1.8780   13.240   2.8200   15.430   2.4800 -2.187000 3.755000 
1 1 1   41   33   23 o   14.510   1.8000   15.310   2.3030   13.720   2.7670 1.588000 3.600000 
1 1 1   41   33   24 o   17.140   1.5360   16.450   2.2760   17.830   2.0610 -1.383000 3.071000 
1 1 1   41   33   25 o   9.6170   2.1520   8.2080   3.1030   11.030   2.9830 -2.817000 4.304000 
1 1 1   41   33   26 o   17.800   1.5300   17.320   2.2270   18.270   2.0980 -0.9503000 3.060000 
1 1 1   41   33   27 o   9.2070   2.2560   9.1230   3.2100   9.2920   3.1710 -0.1690000 4.512000 
1 1 1   41   34    0 o   14.170   2.9340   14.170   2.9340   14.170   2.9340 0.000000 0.000000 
1 1 1   41   34    1 o   27.910   1.0230   29.020   1.3880   26.800   1.5030 2.223000 2.046000 
1 1 1   41   34    2 o   16.510   1.6530   16.880   2.3450   16.130   2.3300 0.7498000 3.306000 
1 1 1   41   34    3 o   39.920   0.7460   40.120   1.0940   39.730   1.0150 0.3907000 1.492000 
1 1 1   41   34    4 o   9.9000   2.3080   9.9830   3.2280   9.8170   3.3000 0.1656000 4.617000 
1 1 1   41   34    5 o   29.590   0.9479   30.480   1.2860   28.700   1.3930 1.785000 1.896000 
1 1 1   41   34    6 o   13.100   2.0960   15.050   2.6980   11.150   3.2090 3.903000 4.192000 
1 1 1   41   34    7 o   21.800   1.2310   21.700   1.7060   21.900   1.7740 -0.2021000 2.461000 
1 1 1   41   34    8 o   28.620   0.9500   28.480   1.3540   28.760   1.3330 -0.2863000 1.900000 
1 1 1   41   34    9 o   8.5250   2.2150   9.9380   3.2370   7.1120   3.0250 2.827000 4.430000 
1 1 1   41   34   10 o   12.400   2.1150   11.510   3.1560   13.290   2.8170 -1.787000 4.231000 
1 1 1   41   34   11 o   18.940   1.4990   21.400   1.8510   16.470   2.3570 4.932000 2.997000 
1 1 1   41   34   12 o   12.440   2.1140   11.030   3.1200   13.860   2.8550 -2.834000 4.229000 
1 1 1   41   34   13 o   8.8680   2.3040   8.8970   3.2860   8.8390   3.2300 0.5813000E-01 4.608000 
1 1 1   41   34   14 o   9.3950   2.2780   8.5000   3.2420   10.290   3.2000 -1.789000 4.556000 
1 1 1   41   34   15 o   9.2400   2.4820   10.470   3.6520   8.0140   3.3630 2.452000 4.964000 
1 1 1   41   34   16 o   17.540   1.8550   16.450   2.5100   18.630   2.7310 -2.181000 3.709000 
1 1 1   41   34   17 o   8.5880   2.2300   9.9600   3.2110   7.2170   3.0950 2.743000 4.460000 
1 1 1   41   34   18 o   18.870   1.7630   19.490   2.6640   18.260   2.3100 1.231000 3.526000 
1 1 1   41   34   19 o   16.280   1.8010   15.010   2.7090   17.560   2.3740 -2.551000 3.602000 
1 1 1   41   34   20 o   16.120   1.7090   15.550   2.4460   16.700   2.3880 -1.149000 3.418000 
1 1 1   41   34   21 o   8.3910   1.9440   5.3190   2.5170   11.460   2.9640 -6.143000 3.888000 
1 1 1   41   34   22 o   21.070   1.2150   20.750   1.6590   21.390   1.7760 -0.6380000 2.430000 
1 1 1   41   34   23 o   10.440   2.1520   8.8010   3.1330   12.090   2.9500 -3.287000 4.304000 
1 1 1   41   34   24 o   14.540   1.7790   14.060   2.5190   15.030   2.5130 -0.9654000 3.558000 
1 1 1   41   34   25 o   7.0350   1.9780   9.1830   3.1730   4.8880   2.3630 4.295000 3.956000 
1 1 1   41   34   26 o   19.920   1.3350   18.280   1.9800   21.570   1.7920 -3.291000 2.671000 
1 1 1   41   35    0 o   6.2650   2.8690   6.2650   2.8690   6.2650   2.8690 0.000000 0.000000 
1 1 1   41   35    1 f   15.010   1.8500   14.810   2.7070   15.210   2.5220 -0.3987000 3.700000 
1 1 1   41   35    2 o   12.730   2.0100   15.490   2.4370   9.9840   3.1970 5.501000 4.020000 
1 1 1   41   35    3 o   21.460   1.2440   22.370   1.7070   20.560   1.8100 1.807000 2.489000 
1 1 1   41   35    4 o   14.450   1.8680   12.510   2.9200   16.400   2.3320 -3.894000 3.737000 
1 1 1   41   35    5 o   24.740   1.1210   26.120   1.5170   23.360   1.6520 2.764000 2.243000 
1 1 1   41   35    6 o   8.6340   2.1860   6.1430   2.8930   11.130   3.2780 -4.982000 4.372000 
1 1 1   41   35    7 o   30.920   0.9236   31.110   1.2630   30.740   1.3470 0.3654000 1.847000 
1 1 1   41   35    8 o   23.340   1.4980   23.410   1.7310   23.280   2.4450 0.1285000 2.995000 
1 1 1   41   35    9 f   7.2830   2.1620   7.0640   2.9980   7.5020   3.1150 -0.4385000 4.323000 
1 1 1   41   35   10 o   6.6910   2.0950   7.4820   3.1390   5.9000   2.7750 1.582000 4.190000 
1 1 1   41   35   11 o   13.480   1.9580   11.150   3.0800   15.810   2.4200 -4.655000 3.917000 
1 1 1   41   35   12 o   16.940   2.1750   11.630   3.4830   22.250   2.6070 -10.62000 4.350000 
1 1 1   41   35   13 o   11.660   2.3070   9.8020   3.1770   13.520   3.3450 -3.716000 4.614000 
1 1 1   41   35   14 o   10.180   2.1600   7.7430   3.2040   12.610   2.8990 -4.871000 4.321000 
1 1 1   41   35   15 o   14.330   1.9570   14.030   2.6590   14.620   2.8720 -0.5895000 3.914000 
1 1 1   41   35   16 o   13.270   2.0930   13.740   2.9060   12.790   3.0130 0.9514000 4.186000 
1 1 1   41   35   17 o   11.280   2.3020   11.540   3.2040   11.020   3.3080 0.5163000 4.605000 
1 1 1   41   35   18 o   20.640   1.2920   19.090   1.9560   22.200   1.6900 -3.115000 2.585000 
1 1 1   41   35   19 o   8.1930   2.1990   7.7860   3.0790   8.6010   3.1390 -0.8149000 4.397000 
1 1 1   41   35   20 o   6.2970   1.9740   5.6250   2.6040   6.9680   2.9660 -1.343000 3.947000 
1 1 1   41   35   21 o   7.5830   2.0700   6.0400   2.7250   9.1260   3.1160 -3.087000 4.139000 
1 1 1   41   35   22 o   15.390   1.7530   12.500   2.8970   18.270   1.9730 -5.777000 3.505000 
1 1 1   41   35   23 o   8.3990   2.2040   8.6510   3.1510   8.1470   3.0810 0.5040000 4.407000 
1 1 1   41   35   24 o   7.8400   2.1490   7.5030   3.0100   8.1780   3.0680 -0.6743000 4.298000 
1 1 1   41   36    0 o   6.3520   2.8500   6.3520   2.8500   6.3520   2.8500 0.000000 0.000000 
1 1 1   41   36    1 o   6.2890   1.9840   7.1930   3.0360   5.3860   2.5560 1.808000 3.969000 
1 1 1   41   36    2 o   6.3040   1.9990   6.2670   2.8160   6.3420   2.8370 -0.7479000E-01 3.997000 
1 1 1   41   36    3 o   21.130   1.4030   23.800   1.9110   18.450   2.0530 5.349000 2.805000 
1 1 1   41   36    4 o   23.550   1.2800   26.440   1.7170   20.660   1.8980 5.773000 2.560000 
1 1 1   41   36    5 o   11.530   2.2060   13.680   2.6560   9.3760   3.5220 4.307000 4.411000 
1 1 1   41   36    6 o   22.290   1.1990   22.820   1.6040   21.750   1.7830 1.071000 2.398000 
1 1 1   41   36    7 o   27.530   1.3040   18.760   1.9600   36.310   1.7210 -17.55000 2.609000 
1 1 1   41   36    8 o   10.450   2.3170   10.780   3.1070   10.130   3.4370 0.6449000 4.633000 
1 1 1   41   36    9 o   10.190   2.4310   10.740   3.3740   9.6330   3.5010 1.107000 4.862000 
1 1 1   41   36   10 o   7.8230   2.1610   4.8720   2.3600   10.770   3.6210 -5.902000 4.322000 
1 1 1   41   36   11 o   21.110   1.2450   21.240   1.6810   20.980   1.8370 0.2566000 2.490000 
1 1 1   41   36   12 o   8.4430   2.0400   11.030   3.0270   5.8530   2.7370 5.181000 4.081000 
1 1 1   41   36   13 o   5.1080   1.7250   4.3950   2.1660   5.8200   2.6850 -1.425000 3.450000 
1 1 1   41   36   14 o   5.9490   1.9010   6.0130   2.6990   5.8850   2.6770 0.1279000 3.802000 
1 1 1   41   36   15 o   10.700   2.2330   11.090   3.1850   10.310   3.1320 0.7834000 4.467000 
1 1 1   41   36   16 o   12.470   2.0940   11.610   3.1270   13.320   2.7850 -1.710000 4.188000 
1 1 1   41   36   17 o   6.3700   1.9680   7.5180   3.0430   5.2220   2.4950 2.296000 3.935000 
1 1 1   41   36   18 o   7.0920   2.0880   6.6740   2.8740   7.5100   3.0290 -0.8357000 4.176000 
1 1 1   41   36   19 o   8.2830   2.1680   7.4390   2.9620   9.1270   3.1660 -1.687000 4.336000 
1 1 1   41   36   20 o   13.650   1.8170   12.610   2.6960   14.690   2.4360 -2.082000 3.634000 
1 1 1   41   36   21 o   11.390   2.1040   11.070   3.0870   11.720   2.8600 -0.6485000 4.208000 
1 1 1   41   36   22 o   12.060   2.0200   11.140   3.0640   12.980   2.6350 -1.840000 4.041000 
1 1 1   41   37    0 o   7.1150   3.1700   7.1150   3.1700   7.1150   3.1700 0.000000 0.000000 
1 1 1   41   37    1 o   15.710   1.9610   8.0280   3.1830   23.390   2.2920 -15.36000 3.923000 
1 1 1   41   37    2 o   7.3070   2.2770   8.1440   3.4060   6.4700   3.0220 1.674000 4.553000 
1 1 1   41   37    3 o   8.6410   2.0810   5.2950   2.5360   11.990   3.2990 -6.692000 4.162000 
1 1 1   41   37    4 o   8.8820   2.2960   9.7140   3.2180   8.0510   3.2740 1.663000 4.591000 
1 1 1   41   37    5 o   23.000   1.4560   21.200   2.5040   24.800   1.4870 -3.608000 2.913000 
1 1 1   41   37    6 o   11.760   2.2100   9.4450   3.5280   14.070   2.6620 -4.625000 4.420000 
1 1 1   41   37    7 o   14.270   2.0730   18.210   2.2640   10.330   3.4740 7.877000 4.147000 
1 1 1   41   37    8 o   11.700   2.0300   14.420   2.5360   8.9720   3.1710 5.447000 4.060000 
1 1 1   41   37    9 o   9.0050   2.0000   5.4530   2.5670   12.560   3.0660 -7.105000 3.999000 
1 1 1   41   37   10 o   9.2800   2.2230   10.080   3.1630   8.4810   3.1250 1.599000 4.446000 
1 1 1   41   37   11 o   31.730   0.8652   31.500   1.2040   31.950   1.2430 -0.4504000 1.730000 
1 1 1   41   37   12 o   13.260   1.9320   13.010   2.7380   13.510   2.7280 -0.4938000 3.865000 
1 1 1   41   37   13 o   17.180   1.6650   14.170   2.6660   20.180   1.9960 -6.006000 3.330000 
1 1 1   41   37   14 o   12.190   1.9490   14.730   2.3750   9.6520   3.0900 5.077000 3.897000 
1 1 1   41   37   15 o   18.020   1.4290   17.880   2.0720   18.170   1.9700 -0.2857000 2.859000 
1 1 1   41   37   16 o   11.510   2.1060   12.450   2.8040   10.570   3.1420 1.879000 4.211000 
1 1 1   41   37   17 o   14.410   1.7380   12.320   2.7840   16.510   2.0820 -4.189000 3.476000 
1 1 1   41   37   18 o   7.8410   2.1650   8.2460   3.1280   7.4350   2.9940 0.8112000 4.330000 
1 1 1   41   37   19 o   8.9240   2.2250   7.9620   3.0570   9.8850   3.2330 -1.923000 4.449000 
1 1 1   41   37   20 o   6.7760   2.0440   7.1580   2.9760   6.3950   2.8040 0.7632000 4.089000 
1 1 1   41   38    0 o   5.1910   2.4900   5.1910   2.4900   5.1910   2.4900 0.000000 0.000000 
1 1 1   41   38    1 o   6.8750   2.1080   7.5510   3.1250   6.1990   2.8290 1.353000 4.215000 
1 1 1   41   38    2 o   4.9080   1.6930   4.8790   2.3900   4.9380   2.3980 -0.5917000E-01 3.386000 
1 1 1   41   38    3 o   7.0460   2.0290   5.0130   2.4230   9.0790   3.2540 -4.066000 4.058000 
1 1 1   41   38    4 o   9.9050   2.1980   7.7690   3.1250   12.040   3.0910 -4.272000 4.395000 
1 1 1   41   38    5 o   10.570   2.3050   11.720   3.3140   9.4260   3.2050 2.290000 4.611000 
1 1 1   41   38    6 o   11.290   2.2050   9.7810   3.2370   12.810   2.9940 -3.027000 4.409000 
1 1 1   41   38    7 o   11.290   2.2100   12.120   3.1110   10.450   3.1390 1.672000 4.420000 
1 1 1   41   38    8 o   17.050   1.6010   18.350   2.1200   15.750   2.3980 2.600000 3.201000 
1 1 1   41   38    9 o   16.790   1.6150   17.620   2.2100   15.950   2.3540 1.672000 3.229000 
1 1 1   41   38   10 o   10.700   2.2220   9.7900   3.2580   11.610   3.0210 -1.816000 4.443000 
1 1 1   41   38   11 o   25.280   1.0480   25.580   1.4900   24.990   1.4750 0.5927000 2.097000 
1 1 1   41   38   12 o   22.950   1.0910   22.650   1.5370   23.250   1.5500 -0.6031000 2.183000 
1 1 1   41   38   13 o   18.770   1.3200   18.660   1.8910   18.880   1.8410 -0.2159000 2.640000 
1 1 1   41   38   14 o   12.070   2.0060   11.430   3.0500   12.710   2.6070 -1.276000 4.013000 
1 1 1   41   38   15 o   12.510   1.9800   12.660   2.6430   12.360   2.9490 0.3021000 3.960000 
1 1 1   41   38   16 o   24.290   1.0140   24.790   1.3840   23.800   1.4810 0.9846000 2.027000 
1 1 1   41   38   17 o   14.550   1.7810   12.030   3.0100   17.070   1.9060 -5.042000 3.563000 
1 1 1   41   38   18 o   11.330   3.0440   13.170   4.6050   9.4810   3.9830 3.691000 6.088000 
1 1 1   41   39    0 o   18.500   2.0830   18.500   2.0830   18.500   2.0830 0.000000 0.000000 
1 1 1   41   39    1 o   15.490   1.7900   14.480   2.7760   16.510   2.2620 -2.029000 3.581000 
1 1 1   41   39    2 o   7.9770   2.1900   8.7490   3.1610   7.2050   3.0320 1.544000 4.380000 
1 1 1   41   39    3 o   10.370   2.2770   9.3930   3.1970   11.350   3.2430 -1.953000 4.554000 
1 1 1   41   39    4 o   9.2590   2.2540   8.3480   3.2070   10.170   3.1680 -1.823000 4.508000 
1 1 1   41   39    5 o   21.320   1.2870   23.650   1.7320   19.000   1.9040 4.648000 2.574000 
1 1 1   41   39    6 o   10.150   2.2220   8.9280   3.1780   11.380   3.1070 -2.448000 4.445000 
1 1 1   41   39    7 o   18.160   1.4390   21.460   1.7230   14.850   2.3070 6.602000 2.879000 
1 1 1   41   39    8 o   20.330   1.2510   21.170   1.7120   19.500   1.8250 1.670000 2.502000 
1 1 1   41   39    9 o   9.9720   2.1370   13.200   3.0350   6.7480   3.0110 6.448000 4.275000 
1 1 1   41   39   10 o   8.6940   2.3030   9.6780   3.3210   7.7100   3.1930 1.968000 4.607000 
1 1 1   41   39   11 o   9.5030   2.3300   8.2330   3.2170   10.770   3.3710 -2.540000 4.660000 
1 1 1   41   39   12 o   10.820   2.5720   11.970   3.6460   9.6600   3.6300 2.313000 5.145000 
1 1 1   41   39   13 o   10.610   2.5680   11.730   3.5290   9.5000   3.7330 2.228000 5.137000 
1 1 1   41   39   14 o   10.330   2.5840   10.050   3.7500   10.610   3.5570 -0.5581000 5.169000 
1 1 1   41   39   15 o   7.3140   3.4220   7.3140   3.4220  ?   ?       ?      ? 
1 1 1   41   40    0 o   18.550   2.8550   18.550   2.8550   18.550   2.8550 0.000000 0.000000 
1 1 1   41   40    1 o   7.4660   2.2730   5.4200   2.6290   9.5130   3.7080 -4.094000 4.546000 
1 1 1   41   40    2 o   12.840   2.9290   10.690   4.1830   14.990   4.1010 -4.302000 5.858000 
1 1 1   41   40    3 o   15.010   2.9820   14.990   4.2250   15.040   4.2080 -0.4471000E-01 5.963000 
1 1 1   41   40    4 o   15.610   3.0640   15.120   4.5280   16.100   4.1290 -0.9872000 6.128000 
1 1 1   41   40    5 o   16.290   2.8060   12.420   4.1640   20.160   3.7620 -7.736000 5.612000 
1 1 1   41   40    6 o   11.890   2.7820   14.760   4.0400   9.0150   3.8270 5.742000 5.565000 
1 1 1   41   40    7 o   12.210   2.9620   14.180   4.3380   10.240   4.0340 3.943000 5.924000 
1 1 1   41   40    8 o   9.2020   2.7570   9.7050   3.9160   8.7000   3.8810 1.005000 5.513000 
1 1 1   41   40    9 o   9.3950   2.7480   10.370   4.0550   8.4190   3.7110 1.951000 5.496000 
1 1 1   41   40   10 o   21.740   2.2500   22.280   3.0900   21.200   3.2700 1.082000 4.499000 
1 1 1   42    0    0 o   81.300   1.1740   81.300   1.1740   81.300   1.1740 0.000000 0.000000 
1 1 1   42    0    1 f   84.280   0.9420   84.280   0.9420   84.280   0.9420 0.000000 0.000000 
1 1 1   42    0    2 o   65.490   0.8329   65.490   0.8329   65.490   0.8329 0.000000 0.000000 
1 1 1   42    0    3 o   68.410   0.8319   68.410   0.8319   68.410   0.8319 0.000000 0.000000 
1 1 1   42    0    4 o   42.210   1.0600   42.210   1.0600   42.210   1.0600 0.000000 0.000000 
1 1 1   42    0    5 o   14.240   2.9920   14.240   2.9920   14.240   2.9920 0.000000 0.000000 
1 1 1   42    0    6 o   84.290   0.7959   84.290   0.7959   84.290   0.7959 0.000000 0.000000 
1 1 1   42    0    7 o   12.920   3.1670   12.920   3.1670   12.920   3.1670 0.000000 0.000000 
1 1 1   42    0    8 o   37.130   1.1420   37.130   1.1420   37.130   1.1420 0.000000 0.000000 
1 1 1   42    0    9 o   41.750   1.0530   41.750   1.0530   41.750   1.0530 0.000000 0.000000 
1 1 1   42    0   10 o   7.7770   3.1830   7.7770   3.1830   7.7770   3.1830 0.000000 0.000000 
1 1 1   42    0   11 o   17.700   2.3400   17.700   2.3400   17.700   2.3400 0.000000 0.000000 
1 1 1   42    0   12 o   38.600   1.1430   38.600   1.1430   38.600   1.1430 0.000000 0.000000 
1 1 1   42    0   13 o   9.0770   3.3600   9.0770   3.3600   9.0770   3.3600 0.000000 0.000000 
1 1 1   42    0   14 o   13.130   3.0760   13.130   3.0760   13.130   3.0760 0.000000 0.000000 
1 1 1   42    0   15 o   5.4000   2.5880   5.4000   2.5880   5.4000   2.5880 0.000000 0.000000 
1 1 1   42    0   16 o   73.780   0.8195   73.780   0.8195   73.780   0.8195 0.000000 0.000000 
1 1 1   42    0   17 o   80.200   0.7961   80.200   0.7961   80.200   0.7961 0.000000 0.000000 
1 1 1   42    0   18 o   68.820   0.8215   68.820   0.8215   68.820   0.8215 0.000000 0.000000 
1 1 1   42    0   19 o   21.530   1.9260   21.530   1.9260   21.530   1.9260 0.000000 0.000000 
1 1 1   42    0   20 o   26.040   1.6500   26.040   1.6500   26.040   1.6500 0.000000 0.000000 
1 1 1   42    0   21 o   54.000   0.8944   54.000   0.8944   54.000   0.8944 0.000000 0.000000 
1 1 1   42    0   22 o  116.200   0.8850  116.200   0.8850  116.200   0.8850 0.000000 0.000000 
1 1 1   42    0   23 f   21.310   1.9460   21.310   1.9460   21.310   1.9460 0.000000 0.000000 
1 1 1   42    0   24 o   25.230   1.6540   25.230   1.6540   25.230   1.6540 0.000000 0.000000 
1 1 1   42    0   25 o   35.970   1.2160   35.970   1.2160   35.970   1.2160 0.000000 0.000000 
1 1 1   42    0   26 o   10.270   3.3920   10.270   3.3920   10.270   3.3920 0.000000 0.000000 
1 1 1   42    0   27 o   25.320   1.9520   25.320   1.9520   25.320   1.9520 0.000000 0.000000 
1 1 1   42    0   28 o   83.370   0.8069   83.370   0.8069   83.370   0.8069 0.000000 0.000000 
1 1 1   42    0   29 o   55.610   0.8520   55.610   0.8520   55.610   0.8520 0.000000 0.000000 
1 1 1   42    0   30 o   16.180   2.3870   16.180   2.3870   16.180   2.3870 0.000000 0.000000 
1 1 1   42    0   31 o   5.6040   2.6290   5.6040   2.6290   5.6040   2.6290 0.000000 0.000000 
1 1 1   42    0   32 o   6.3270   2.8300   6.3270   2.8300   6.3270   2.8300 0.000000 0.000000 
1 1 1   42    0   34 o   13.600   2.8850   13.600   2.8850   13.600   2.8850 0.000000 0.000000 
1 1 1   42    0   35 o   7.4430   3.1250   7.4430   3.1250   7.4430   3.1250 0.000000 0.000000 
1 1 1   42    0   36 o   49.070   0.9356   49.070   0.9356   49.070   0.9356 0.000000 0.000000 
1 1 1   42    0   37 o   9.1570   3.2190   9.1570   3.2190   9.1570   3.2190 0.000000 0.000000 
1 1 1   42    0   38 o   7.9580   3.1030   7.9580   3.1030   7.9580   3.1030 0.000000 0.000000 
1 1 1   42    0   39 o   16.030   2.3650   16.030   2.3650   16.030   2.3650 0.000000 0.000000 
1 1 1   42    0   40 f   26.070   1.5900   26.070   1.5900   26.070   1.5900 0.000000 0.000000 
1 1 1   42    0   41 o   10.620   3.3560   10.620   3.3560   10.620   3.3560 0.000000 0.000000 
1 1 1   42    0   42 o   5.6750   2.6550   5.6750   2.6550   5.6750   2.6550 0.000000 0.000000 
1 1 1   42    0   43 o   16.360   2.3470   16.360   2.3470   16.360   2.3470 0.000000 0.000000 
1 1 1   42    0   44 o   13.370   2.6990   13.370   2.6990   13.370   2.6990 0.000000 0.000000 
1 1 1   42    0   45 o   8.6840   3.1590   8.6840   3.1590   8.6840   3.1590 0.000000 0.000000 
1 1 1   42    1    0 o   92.920   0.8180   92.920   0.8180   92.920   0.8180 0.000000 0.000000 
1 1 1   42    1    1 o   63.540   0.5985   63.930   0.8436   63.140   0.8491 0.7838000 1.197000 
1 1 1   42    1    2 o   60.340   0.6014   59.570   0.8517   61.100   0.8492 -1.528000 1.203000 
1 1 1   42    1    3 o   63.500   0.5990   63.770   0.8475   63.240   0.8468 0.5264000 1.198000 
1 1 1   42    1    4 o   79.000   0.5758   79.220   0.8127   78.790   0.8159 0.4329000 1.152000 
1 1 1   42    1    5 f   56.830   0.6222   56.700   0.8794   56.960   0.8804 -0.2610000 1.244000 
1 1 1   42    1    6 o   62.040   0.6023   61.410   0.8557   62.660   0.8478 -1.251000 1.205000 
1 1 1   42    1    7 o   14.770   2.0030   14.080   2.9660   15.470   2.6940 -1.388000 4.007000 
1 1 1   42    1    8 o   18.370   1.6350   19.100   2.2100   17.630   2.4110 1.464000 3.271000 
1 1 1   42    1    9 o   37.570   0.8142   38.610   1.1270   36.530   1.1750 2.075000 1.628000 
1 1 1   42    1   10 o   15.580   1.9710   14.940   2.9270   16.220   2.6420 -1.280000 3.942000 
1 1 1   42    1   11 o   27.660   1.0810   29.170   1.4360   26.150   1.6170 3.018000 2.163000 
1 1 1   42    1   12 o   39.370   0.7698   39.820   1.0850   38.930   1.0920 0.8932000 1.540000 
1 1 1   42    1   13 o   9.3480   2.2880   11.010   3.3250   7.6840   3.1440 3.328000 4.576000 
1 1 1   42    1   14 o   75.800   0.5684   75.700   0.8072   75.900   0.8004 -0.2062000 1.137000 
1 1 1   42    1   15 o   36.910   0.8398   36.610   1.1900   37.200   1.1860 -0.5990000 1.680000 
1 1 1   42    1   16 o   29.300   1.0120   29.090   1.4610   29.520   1.4020 -0.4260000 2.025000 
1 1 1   42    1   17 o   52.410   0.6486   52.790   0.9140   52.040   0.9206 0.7522000 1.297000 
1 1 1   42    1   18 f   92.360   0.5700   92.720   0.8067   92.000   0.8055 0.7202000 1.140000 
1 1 1   42    1   19 o   53.860   0.6861   53.290   1.0430   54.420   0.8913 -1.133000 1.372000 
1 1 1   42    1   20 o   16.290   1.8070   16.010   2.5850   16.570   2.5270 -0.5621000 3.615000 
1 1 1   42    1   21 o   48.050   0.6741   48.900   0.9352   47.190   0.9710 1.709000 1.348000 
1 1 1   42    1   22 o   73.860   0.5612   73.490   0.8051   74.220   0.7822 -0.7349000 1.122000 
1 1 1   42    1   23 o   31.850   0.9383   31.620   1.3170   32.070   1.3370 -0.4447000 1.877000 
1 1 1   42    1   24 o   41.360   0.7491   41.300   1.0530   41.420   1.0660 -0.1179000 1.498000 
1 1 1   42    1   25 o   28.980   1.0000   29.650   1.4030   28.310   1.4260 1.344000 2.000000 
1 1 1   42    1   26 o   34.720   0.9058   36.000   1.2500   33.440   1.3120 2.564000 1.812000 
1 1 1   42    1   27 o   22.200   1.3070   20.700   1.9440   23.710   1.7490 -3.009000 2.615000 
1 1 1   42    1   28 o   69.270   0.5708   69.570   0.8029   68.970   0.8115 0.6009000 1.142000 
1 1 1   42    1   29 o   38.000   0.7909   37.260   1.1360   38.730   1.1010 -1.470000 1.582000 
1 1 1   42    1   30 o   20.790   1.3490   19.730   1.9630   21.850   1.8510 -2.121000 2.698000 
1 1 1   42    1   31 o   7.7050   2.2010   8.1780   3.1780   7.2320   3.0470 0.9459000 4.403000 
1 1 1   42    1   32 o   15.340   1.8730   13.560   2.8910   17.120   2.3810 -3.560000 3.745000 
1 1 1   42    1   33 o   5.2220   2.5180   5.2220   2.5180  ?   ?       ?      ? 
1 1 1   42    1   34 o   26.110   1.0700   26.280   1.4780   25.950   1.5480 0.3279000 2.140000 
1 1 1   42    1   35 f   7.4040   2.1730   6.8830   2.9780   7.9240   3.1640 -1.041000 4.345000 
1 1 1   42    1   36 o   53.220   0.7143   50.440   1.0320   56.000   0.9880 -5.560000 1.429000 
1 1 1   42    1   37 o   10.130   2.3360   9.6840   3.2770   10.570   3.3310 -0.8897000 4.672000 
1 1 1   42    1   38 o   7.8560   2.1500   6.3380   2.8290   9.3740   3.2370 -3.036000 4.299000 
1 1 1   42    1   39 o   10.750   2.2210   12.070   3.0310   9.4420   3.2460 2.625000 4.441000 
1 1 1   42    1   40 o   23.650   1.2590   23.880   1.7540   23.410   1.8080 0.4718000 2.519000 
1 1 1   42    1   41 o   12.900   2.2640   14.540   3.0150   11.260   3.3790 3.275000 4.528000 
1 1 1   42    1   42 f   7.9020   2.2560   7.3140   3.1080   8.4890   3.2700 -1.175000 4.511000 
1 1 1   42    1   43 o   13.290   1.9820   12.320   2.9770   14.250   2.6170 -1.933000 3.963000 
1 1 1   42    1   44 o   6.4730   1.9940   6.5730   2.8400   6.3730   2.8010 0.1993000 3.989000 
1 1 1   42    1   45 o   11.200   2.1530   11.990   2.9630   10.400   3.1240 1.592000 4.306000 
1 1 1   42    2    0 o   38.270   1.1720   38.270   1.1720   38.270   1.1720 0.000000 0.000000 
1 1 1   42    2    1 o   44.920   0.7165   44.840   1.0090   45.010   1.0170 -0.1660000 1.433000 
1 1 1   42    2    2 o   39.820   0.7958   39.830   1.1280   39.810   1.1230 0.2495000E-01 1.592000 
1 1 1   42    2    3 o   48.420   0.6857   48.050   0.9863   48.800   0.9528 -0.7502000 1.371000 
1 1 1   42    2    4 o   47.390   0.6844   46.810   0.9738   47.970   0.9621 -1.155000 1.369000 
1 1 1   42    2    5 o   38.150   0.8144   38.700   1.1400   37.610   1.1640 1.093000 1.629000 
1 1 1   42    2    6 o   49.500   0.6575   50.270   0.9226   48.730   0.9371 1.539000 1.315000 
1 1 1   42    2    7 o   35.400   0.8578   34.730   1.2300   36.060   1.1960 -1.334000 1.716000 
1 1 1   42    2    8 o   53.590   0.6230   53.470   0.8802   53.720   0.8818 -0.2511000 1.246000 
1 1 1   42    2    9 o   7.6360   2.2420   8.0650   3.2490   7.2070   3.0920 0.8588000 4.485000 
1 1 1   42    2   10 o   53.270   0.6341   53.480   0.9013   53.060   0.8923 0.4265000 1.268000 
1 1 1   42    2   11 o   56.590   0.6145   57.150   0.8682   56.020   0.8700 1.130000 1.229000 
1 1 1   42    2   12 o   44.940   0.7212   45.410   1.0210   44.480   1.0190 0.9325000 1.442000 
1 1 1   42    2   13 o   17.630   1.6400   17.590   2.3180   17.680   2.3220 -0.8211000E-01 3.280000 
1 1 1   42    2   14 o   71.760   0.5666   71.760   0.7973   71.760   0.8053 -0.2090000E-02 1.133000 
1 1 1   42    2   15 o   53.290   0.6370   54.310   0.8936   52.270   0.9079 2.043000 1.274000 
1 1 1   42    2   16 o   16.920   1.7900   17.220   2.4800   16.620   2.5800 0.5984000 3.579000 
1 1 1   42    2   17 o   72.720   0.5735   73.580   0.8175   71.860   0.8044 1.716000 1.147000 
1 1 1   42    2   18 o   46.370   0.6879   46.580   0.9896   46.150   0.9557 0.4350000 1.376000 
1 1 1   42    2   19 o   72.200   0.5695   72.180   0.8128   72.220   0.7978 -0.3401000E-01 1.139000 
1 1 1   42    2   20 o   10.600   2.0930   14.420   2.8970   6.7800   3.0200 7.639000 4.185000 
1 1 1   42    2   21 o   29.050   1.0300   29.600   1.4490   28.500   1.4650 1.103000 2.061000 
1 1 1   42    2   22 o   21.960   1.3350   21.790   1.8730   22.130   1.9030 -0.3463000 2.670000 
1 1 1   42    2   23 o   34.530   0.8610   34.600   1.2200   34.460   1.2150 0.1378000 1.722000 
1 1 1   42    2   24 o   49.420   0.6642   50.080   0.9418   48.750   0.9368 1.328000 1.328000 
1 1 1   42    2   25 o   28.310   1.1480   25.980   1.6380   30.630   1.6090 -4.653000 2.296000 
1 1 1   42    2   26 o   61.960   0.5953   62.800   0.8367   61.130   0.8470 1.674000 1.191000 
1 1 1   42    2   27 o   27.630   1.1680   29.800   1.4280   25.470   1.8480 4.332000 2.336000 
1 1 1   42    2   28 o   55.730   0.6202   55.660   0.8711   55.810   0.8829 -0.1524000 1.240000 
1 1 1   42    2   29 o   38.480   0.7816   38.210   1.1160   38.750   1.0940 -0.5427000 1.563000 
1 1 1   42    2   30 f   21.000   1.3000   19.280   1.9810   22.720   1.6840 -3.443000 2.600000 
1 1 1   42    2   31 o   12.510   2.1110   13.550   2.7750   11.480   3.1820 2.066000 4.222000 
1 1 1   42    2   32 o   13.700   2.1240   13.000   3.2840   14.400   2.6940 -1.394000 4.248000 
1 1 1   42    2   33 o   5.0810   1.7360   5.0650   2.4460   5.0960   2.4630 -0.3051000E-01 3.471000 
1 1 1   42    2   34 o   36.130   0.7961   35.360   1.1370   36.890   1.1150 -1.532000 1.592000 
1 1 1   42    2   35 o   5.2100   1.7660   5.3640   2.5560   5.0560   2.4390 0.3074000 3.533000 
1 1 1   42    2   36 o   30.640   0.9440   28.860   1.4110   32.410   1.2550 -3.547000 1.888000 
1 1 1   42    2   37 o   15.810   1.7440   14.510   2.6950   17.110   2.2130 -2.599000 3.487000 
1 1 1   42    2   38 o   8.8980   2.2130   9.6240   3.1430   8.1720   3.1160 1.453000 4.426000 
1 1 1   42    2   39 o   7.7960   2.2050   7.7290   3.0920   7.8630   3.1450 -0.1342000 4.410000 
1 1 1   42    2   40 o   9.9410   2.5270   10.340   3.6240   9.5450   3.5230 0.7910000 5.054000 
1 1 1   42    2   41 o   13.010   2.1360   15.830   2.6640   10.200   3.3400 5.623000 4.272000 
1 1 1   42    2   42 f   8.6630   2.2700   9.8780   3.3170   7.4480   3.1000 2.430000 4.540000 
1 1 1   42    2   43 o   12.600   2.0990   11.090   3.1920   14.100   2.7270 -3.015000 4.198000 
1 1 1   42    2   44 f   14.220   1.8320   14.100   2.5820   14.340   2.5990 -0.2376000 3.664000 
1 1 1   42    2   45 o   11.190   2.1840   12.270   2.9800   10.120   3.1930 2.153000 4.367000 
1 1 1   42    3    0 o   18.720   2.2590   18.720   2.2590   18.720   2.2590 0.000000 0.000000 
1 1 1   42    3    1 o   20.370   1.4610   19.970   2.1100   20.780   2.0210 -0.8103000 2.922000 
1 1 1   42    3    2 o   43.420   0.7231   42.500   1.0350   44.340   1.0100 -1.840000 1.446000 
1 1 1   42    3    3 o   25.230   1.1800   23.730   1.7390   26.720   1.5960 -2.986000 2.361000 
1 1 1   42    3    4 o   24.850   1.1970   23.420   1.7770   26.280   1.6050 -2.859000 2.394000 
1 1 1   42    3    5 o   41.470   0.7582   41.020   1.0860   41.920   1.0580 -0.9008000 1.516000 
1 1 1   42    3    6 o   64.540   0.5948   63.750   0.8480   65.340   0.8343 -1.591000 1.190000 
1 1 1   42    3    7 o   31.400   0.9541   30.320   1.4060   32.480   1.2900 -2.155000 1.908000 
1 1 1   42    3    8 o   13.580   2.1340   10.740   3.3800   16.420   2.6050 -5.683000 4.268000 
1 1 1   42    3    9 o   56.700   0.6146   56.670   0.8647   56.720   0.8737 -0.4472000E-01 1.229000 
1 1 1   42    3   10 o   67.740   0.5732   67.550   0.8077   67.930   0.8135 -0.3814000 1.146000 
1 1 1   42    3   11 o   67.950   0.5824   66.780   0.8211   69.120   0.8262 -2.337000 1.165000 
1 1 1   42    3   12 o   50.190   0.6645   50.540   0.9260   49.830   0.9534 0.7180000 1.329000 
1 1 1   42    3   13 o   40.610   0.7566   39.770   1.0920   41.460   1.0470 -1.690000 1.513000 
1 1 1   42    3   14 o   72.330   0.5670   72.500   0.8018   72.160   0.8020 0.3406000 1.134000 
1 1 1   42    3   15 o   40.170   0.7836   40.580   1.0860   39.760   1.1300 0.8193000 1.567000 
1 1 1   42    3   16 o   57.620   0.6163   58.920   0.8680   56.320   0.8752 2.598000 1.233000 
1 1 1   42    3   17 o   79.390   0.5606   79.360   0.7857   79.420   0.7999 -0.5634000E-01 1.121000 
1 1 1   42    3   18 f   28.450   1.0400   28.290   1.4410   28.610   1.4990 -0.3174000 2.080000 
1 1 1   42    3   19 o   62.340   0.5860   62.230   0.8093   62.460   0.8476 -0.2332000 1.172000 
1 1 1   42    3   20 o   22.510   1.3000   22.840   1.7840   22.180   1.8910 0.6549000 2.600000 
1 1 1   42    3   21 o   18.260   1.6790   20.710   1.9440   15.810   2.7390 4.895000 3.359000 
1 1 1   42    3   22 o   44.880   0.7409   44.950   1.0040   44.820   1.0900 0.1237000 1.482000 
1 1 1   42    3   23 o   7.2270   2.1080   9.2770   3.3850   5.1780   2.5140 4.098000 4.216000 
1 1 1   42    3   24 o   39.840   0.7819   39.700   1.1100   39.990   1.1020 -0.2899000 1.564000 
1 1 1   42    3   25 o   46.050   0.7438   47.160   0.9581   44.940   1.1380 2.214000 1.488000 
1 1 1   42    3   26 o   99.800   0.5894   99.250   0.8298  100.400   0.8372 -1.109000 1.179000 
1 1 1   42    3   27 o   48.860   0.6947   47.610   0.9897   50.110   0.9752 -2.503000 1.389000 
1 1 1   42    3   28 o   42.740   0.7216   42.620   1.0090   42.860   1.0320 -0.2375000 1.443000 
1 1 1   42    3   29 o   41.580   0.7197   42.070   0.9923   41.090   1.0430 0.9815000 1.439000 
1 1 1   42    3   30 o   18.600   1.5090   19.650   1.9180   17.550   2.3300 2.099000 3.018000 
1 1 1   42    3   31 o   8.2150   2.2390   8.4520   3.1880   7.9790   3.1440 0.4726000 4.477000 
1 1 1   42    3   32 o   24.660   1.2410   25.920   1.4840   23.390   1.9890 2.528000 2.482000 
1 1 1   42    3   33 o   5.4670   1.8370   4.8620   2.3780   6.0720   2.8010 -1.210000 3.674000 
1 1 1   42    3   34 o   20.440   1.3580   19.340   1.9910   21.540   1.8470 -2.205000 2.715000 
1 1 1   42    3   35 o   6.5680   2.0400   5.7790   2.6970   7.3560   3.0620 -1.578000 4.080000 
1 1 1   42    3   36 o   21.430   1.3330   20.250   2.0030   22.600   1.7590 -2.350000 2.666000 
1 1 1   42    3   37 o   19.090   1.4260   19.080   2.0220   19.110   2.0100 -0.2574000E-01 2.851000 
1 1 1   42    3   38 o   14.670   1.8980   16.950   2.2630   12.390   3.0490 4.556000 3.797000 
1 1 1   42    3   39 f   8.7090   2.1940   6.1090   2.7690   11.310   3.4040 -5.199000 4.388000 
1 1 1   42    3   40 o   24.460   1.2970   22.420   1.9140   26.490   1.7520 -4.071000 2.595000 
1 1 1   42    3   41 o   6.0110   2.7980  ?   ?    6.0110   2.7980      ?      ? 
1 1 1   42    3   42 o   21.850   1.3110   22.070   1.8460   21.630   1.8630 0.4352000 2.623000 
1 1 1   42    3   43 o   11.360   2.2250   11.140   3.1290   11.580   3.1650 -0.4406000 4.451000 
1 1 1   42    3   44 o   12.750   1.9930   11.710   2.9870   13.790   2.6380 -2.080000 3.985000 
1 1 1   42    3   45 o   9.1460   2.2620   9.1430   3.2020   9.1500   3.1960 -0.7011000E-02 4.524000 
1 1 1   42    4    0 o   26.800   1.5430   26.800   1.5430   26.800   1.5430 0.000000 0.000000 
1 1 1   42    4    1 o   38.960   0.8078   38.720   1.1270   39.210   1.1570 -0.4904000 1.616000 
1 1 1   42    4    2 o   55.420   0.6395   55.860   0.9063   54.990   0.9025 0.8696000 1.279000 
1 1 1   42    4    3 o   48.250   0.6855   48.320   0.9683   48.180   0.9705 0.1356000 1.371000 
1 1 1   42    4    4 o   30.380   0.9785   31.880   1.3340   28.880   1.4320 3.003000 1.957000 
1 1 1   42    4    5 o   39.580   0.7879   39.830   1.1060   39.340   1.1230 0.4892000 1.576000 
1 1 1   42    4    6 o   32.640   0.9122   31.660   1.3210   33.630   1.2580 -1.973000 1.824000 
1 1 1   42    4    7 o   13.300   2.1720   11.280   3.3960   15.330   2.7080 -4.055000 4.344000 
1 1 1   42    4    8 o   51.690   0.6535   51.900   0.9229   51.490   0.9255 0.4156000 1.307000 
1 1 1   42    4    9 f   57.150   0.6144   56.480   0.8727   57.810   0.8651 -1.331000 1.229000 
1 1 1   42    4   10 o   26.000   1.1430   25.540   1.6690   26.470   1.5620 -0.9330000 2.285000 
1 1 1   42    4   11 o   50.470   0.6636   50.600   0.9269   50.330   0.9499 0.2749000 1.327000 
1 1 1   42    4   12 o   47.000   0.6931   47.220   0.9692   46.790   0.9912 0.4303000 1.386000 
1 1 1   42    4   13 o   62.540   0.5944   62.070   0.8412   63.010   0.8402 -0.9376000 1.189000 
1 1 1   42    4   14 o   73.980   0.5702   73.250   0.8092   74.700   0.8036 -1.455000 1.140000 
1 1 1   42    4   15 o   41.040   0.7664   42.380   1.0530   39.700   1.1140 2.685000 1.533000 
1 1 1   42    4   16 o   23.290   1.2390   23.640   1.7290   22.950   1.7750 0.6905000 2.478000 
1 1 1   42    4   17 o   70.390   0.5702   70.660   0.8112   70.110   0.8015 0.5584000 1.140000 
1 1 1   42    4   18 o   57.620   0.5970   57.000   0.8521   58.240   0.8365 -1.232000 1.194000 
1 1 1   42    4   19 o   61.060   0.5957   61.000   0.8402   61.110   0.8448 -0.1096000 1.191000 
1 1 1   42    4   20 f   20.380   1.4650   21.690   1.9080   19.070   2.2240 2.622000 2.931000 
1 1 1   42    4   21 o   67.310   0.5742   67.220   0.8055   67.410   0.8186 -0.1947000 1.148000 
1 1 1   42    4   22 o   51.020   0.7025   51.720   0.9121   50.320   1.0690 1.396000 1.405000 
1 1 1   42    4   23 o   44.240   0.7488   44.390   0.9668   44.100   1.1440 0.2832000 1.498000 
1 1 1   42    4   24 o   65.080   0.5766   64.680   0.8207   65.480   0.8102 -0.8042000 1.153000 
1 1 1   42    4   25 o   31.190   0.9874   30.280   1.4070   32.100   1.3860 -1.821000 1.975000 
1 1 1   42    4   26 o   80.690   0.5613   80.350   0.7931   81.030   0.7944 -0.6798000 1.123000 
1 1 1   42    4   27 o   70.440   0.5683   69.710   0.7991   71.170   0.8083 -1.460000 1.137000 
1 1 1   42    4   28 o   31.080   0.9341   31.040   1.2990   31.120   1.3420 -0.8104000E-01 1.868000 
1 1 1   42    4   29 o   26.080   1.1070   26.930   1.4750   25.220   1.6530 1.713000 2.215000 
1 1 1   42    4   30 o   21.790   1.2470   21.000   1.8070   22.590   1.7180 -1.596000 2.494000 
1 1 1   42    4   31 o   21.370   1.2700   21.640   1.7170   21.090   1.8710 0.5475000 2.539000 
1 1 1   42    4   32 o   33.200   0.8549   32.850   1.2110   33.550   1.2070 -0.7073000 1.710000 
1 1 1   42    4   33 o   14.700   1.9010   15.280   2.5490   14.120   2.8220 1.160000 3.803000 
1 1 1   42    4   34 o   29.670   0.9407   30.210   1.2800   29.140   1.3790 1.073000 1.881000 
1 1 1   42    4   35 o   14.220   1.9870   16.630   2.4330   11.810   3.1430 4.822000 3.974000 
1 1 1   42    4   36 o   35.380   0.8190   36.820   1.1350   33.940   1.1810 2.884000 1.638000 
1 1 1   42    4   37 f   22.050   1.2470   20.730   1.8810   23.370   1.6380 -2.644000 2.495000 
1 1 1   42    4   38 o   17.910   1.4790   17.960   2.0920   17.850   2.0910 0.1076000 2.958000 
1 1 1   42    4   39 o   7.9610   2.0220   4.5320   2.2360   11.390   3.3690 -6.857000 4.043000 
1 1 1   42    4   40 o   25.280   1.2510   23.840   1.7340   26.720   1.8040 -2.877000 2.502000 
1 1 1   42    4   41 o   8.2700   2.2870   9.2020   3.3770   7.3370   3.0850 1.865000 4.574000 
1 1 1   42    4   42 o   8.3930   2.2200   10.100   3.3270   6.6860   2.9410 3.413000 4.440000 
1 1 1   42    4   43 o   12.410   2.0630   9.8390   3.2180   14.980   2.5820 -5.139000 4.125000 
1 1 1   42    4   44 o   21.500   1.2500   23.410   1.5930   19.580   1.9260 3.827000 2.499000 
1 1 1   42    4   45 o   11.470   2.7050   13.290   3.8630   9.6590   3.7880 3.626000 5.411000 
1 1 1   42    5    0 o  102.800   0.8425  102.800   0.8425  102.800   0.8425 0.000000 0.000000 
1 1 1   42    5    1 o   29.930   1.0080   30.560   1.3930   29.310   1.4560 1.257000 2.015000 
1 1 1   42    5    2 o   42.450   0.7384   41.750   1.0590   43.150   1.0290 -1.398000 1.477000 
1 1 1   42    5    3 o   65.620   0.5898   65.990   0.8469   65.240   0.8211 0.7480000 1.180000 
1 1 1   42    5    4 o   10.870   2.3800   9.7070   3.3820   12.030   3.3480 -2.328000 4.759000 
1 1 1   42    5    5 o   22.420   1.3380   22.040   1.9370   22.810   1.8450 -0.7696000 2.675000 
1 1 1   42    5    6 o   26.570   1.1290   26.240   1.6080   26.910   1.5840 -0.6728000 2.258000 
1 1 1   42    5    7 o   15.880   1.9400   17.520   2.4850   14.240   2.9810 3.278000 3.881000 
1 1 1   42    5    8 o   41.100   0.7737   40.780   1.0970   41.410   1.0920 -0.6326000 1.547000 
1 1 1   42    5    9 o   13.780   2.1800   13.620   3.1190   13.940   3.0460 -0.3115000 4.360000 
1 1 1   42    5   10 o   58.290   0.6178   58.070   0.8655   58.520   0.8819 -0.4540000 1.236000 
1 1 1   42    5   11 o   24.570   1.2160   24.020   1.7290   25.130   1.7110 -1.113000 2.433000 
1 1 1   42    5   12 o   35.240   0.8658   35.030   1.2380   35.440   1.2110 -0.4138000 1.732000 
1 1 1   42    5   13 o   44.950   0.7091   45.130   1.0110   44.770   0.9942 0.3625000 1.418000 
1 1 1   42    5   14 o   65.100   0.5844   65.120   0.8249   65.090   0.8281 0.2134000E-01 1.169000 
1 1 1   42    5   15 o   33.020   0.9176   31.680   1.3440   34.350   1.2500 -2.667000 1.835000 
1 1 1   42    5   16 o   22.910   1.2780   23.920   1.7750   21.900   1.8380 2.021000 2.555000 
1 1 1   42    5   17 o   75.620   0.5644   75.590   0.7891   75.650   0.8071 -0.5702000E-01 1.129000 
1 1 1   42    5   18 o   42.490   0.7390   42.040   1.0300   42.940   1.0600 -0.9048000 1.478000 
1 1 1   42    5   19 o   42.680   0.7287   42.500   0.9987   42.850   1.0610 -0.3476000 1.457000 
1 1 1   42    5   20 o   35.700   0.8452   35.440   1.1650   35.960   1.2250 -0.5199000 1.690000 
1 1 1   42    5   21 o   52.020   0.6579   51.830   0.9141   52.210   0.9463 -0.3796000 1.316000 
1 1 1   42    5   22 o   29.950   1.0070   31.600   1.3300   28.290   1.5120 3.312000 2.014000 
1 1 1   42    5   23 o   49.580   0.6638   49.640   0.9286   49.520   0.9487 0.1187000 1.328000 
1 1 1   42    5   24 o   47.970   0.6794   47.350   0.9593   48.580   0.9623 -1.222000 1.359000 
1 1 1   42    5   25 o   11.570   2.3370   11.670   3.2460   11.470   3.3640 0.2004000 4.674000 
1 1 1   42    5   26 o   59.940   0.6074   60.210   0.8509   59.680   0.8669 0.5308000 1.215000 
1 1 1   42    5   27 o   57.500   0.6205   56.610   0.8749   58.380   0.8801 -1.762000 1.241000 
1 1 1   42    5   28 o   15.610   1.8630   17.180   2.2770   14.050   2.9500 3.128000 3.726000 
1 1 1   42    5   29 o   28.680   0.9620   28.310   1.3720   29.050   1.3490 -0.7427000 1.924000 
1 1 1   42    5   30 o   25.870   1.0720   25.990   1.4870   25.740   1.5430 0.2545000 2.143000 
1 1 1   42    5   31 o   16.910   1.6220   15.970   2.3830   17.840   2.2010 -1.871000 3.244000 
1 1 1   42    5   32 o   28.480   1.0550   28.930   1.3530   28.030   1.6190 0.9012000 2.110000 
1 1 1   42    5   33 o   22.180   1.2480   21.360   1.8120   23.000   1.7160 -1.645000 2.496000 
1 1 1   42    5   34 o   35.510   0.8143   35.100   1.1360   35.920   1.1670 -0.8180000 1.629000 
1 1 1   42    5   35 o   16.440   1.7450   16.060   2.5340   16.830   2.4000 -0.7660000 3.490000 
1 1 1   42    5   36 o   40.940   0.8001   42.250   1.1850   39.630   1.0760 2.624000 1.600000 
1 1 1   42    5   37 o   21.480   1.2820   20.360   1.9200   22.590   1.6980 -2.230000 2.563000 
1 1 1   42    5   38 o   13.970   1.9000   13.290   2.7760   14.640   2.5960 -1.352000 3.801000 
1 1 1   42    5   39 o   8.9440   2.1000   5.0860   2.4610   12.800   3.4030 -7.716000 4.200000 
1 1 1   42    5   40 o   17.500   1.8140   20.360   2.2620   14.650   2.8370 5.715000 3.629000 
1 1 1   42    5   41 o   6.5030   2.0610   7.2870   3.1320   5.7200   2.6810 1.567000 4.123000 
1 1 1   42    5   42 o   10.640   2.1730   13.180   2.9310   8.0930   3.2100 5.085000 4.346000 
1 1 1   42    5   43 o   6.2190   1.9470   7.3150   3.0260   5.1230   2.4530 2.192000 3.895000 
1 1 1   42    5   44 o   6.8340   2.0090   8.2950   3.1170   5.3730   2.5370 2.923000 4.019000 
1 1 1   42    6    0 o   85.920   0.8050   85.920   0.8050   85.920   0.8050 0.000000 0.000000 
1 1 1   42    6    1 o   37.040   0.8506   37.120   1.2230   36.970   1.1830 0.1467000 1.701000 
1 1 1   42    6    2 o   68.210   0.5884   68.470   0.8198   67.960   0.8443 0.5079000 1.177000 
1 1 1   42    6    3 o   49.100   0.6854   49.080   0.9528   49.130   0.9856 -0.5476000E-01 1.371000 
1 1 1   42    6    4 o   19.540   1.5490   18.680   2.3070   20.400   2.0680 -1.714000 3.098000 
1 1 1   42    6    5 o   38.050   0.8163   38.200   1.1260   37.900   1.1830 0.2977000 1.633000 
1 1 1   42    6    6 o   35.810   0.8491   35.770   1.2340   35.860   1.1670 -0.9693000E-01 1.698000 
1 1 1   42    6    7 o   34.120   0.8757   33.550   1.2580   34.700   1.2190 -1.147000 1.751000 
1 1 1   42    6    8 o   56.060   0.6234   55.850   0.8943   56.280   0.8687 -0.4383000 1.247000 
1 1 1   42    6    9 f   14.970   2.0000   14.920   2.8360   15.030   2.8220 -0.1103000 4.001000 
1 1 1   42    6   10 o   65.120   0.5932   65.510   0.8301   64.720   0.8476 0.7890000 1.186000 
1 1 1   42    6   11 o   31.980   0.9717   31.060   1.4180   32.900   1.3290 -1.838000 1.943000 
1 1 1   42    6   12 o   8.7240   2.3680   9.4340   3.4460   8.0150   3.2490 1.419000 4.736000 
1 1 1   42    6   13 o   23.490   1.2690   22.250   1.8840   24.740   1.7000 -2.489000 2.538000 
1 1 1   42    6   14 o   34.390   0.8799   35.070   1.2390   33.710   1.2490 1.364000 1.760000 
1 1 1   42    6   15 o   63.770   0.5962   64.280   0.8410   63.260   0.8453 1.016000 1.192000 
1 1 1   42    6   16 o   6.7380   2.1180   6.8040   3.0180   6.6710   2.9730 0.1329000 4.237000 
1 1 1   42    6   17 o   48.950   0.6654   49.620   0.9493   48.270   0.9325 1.348000 1.331000 
1 1 1   42    6   18 o   30.600   0.9667   31.580   1.3200   29.620   1.4120 1.961000 1.933000 
1 1 1   42    6   19 o   19.750   1.4620   19.780   2.0500   19.720   2.0860 0.5967000E-01 2.925000 
1 1 1   42    6   20 o   7.3930   2.2000   6.6150   2.9470   8.1710   3.2670 -1.556000 4.400000 
1 1 1   42    6   21 o   20.690   1.7590   23.360   2.1730   18.020   2.7670 5.347000 3.518000 
1 1 1   42    6   22 o   25.230   1.2420   25.400   1.5660   25.060   1.9290 0.3419000 2.485000 
1 1 1   42    6   23 o   27.890   1.0510   25.990   1.5840   29.790   1.3810 -3.800000 2.101000 
1 1 1   42    6   24 o   24.130   1.2190   24.260   1.6920   24.010   1.7560 0.2509000 2.438000 
1 1 1   42    6   25 o   16.520   1.8700   13.660   3.0340   19.390   2.1860 -5.738000 3.740000 
1 1 1   42    6   26 o   44.630   0.7001   44.500   0.9817   44.750   0.9983 -0.2518000 1.400000 
1 1 1   42    6   27 o   26.280   1.1090   27.520   1.4610   25.030   1.6700 2.496000 2.219000 
1 1 1   42    6   28 o   9.7550   2.3070   10.900   3.2440   8.6070   3.2820 2.296000 4.615000 
1 1 1   42    6   29 f   33.460   0.8626   33.160   1.2250   33.760   1.2150 -0.6006000 1.725000 
1 1 1   42    6   30 o   21.370   1.2910   21.620   1.7980   21.130   1.8530 0.4922000 2.582000 
1 1 1   42    6   31 o   5.7530   1.8980   5.3990   2.5730   6.1060   2.7890 -0.7075000 3.795000 
1 1 1   42    6   32 o   30.940   0.9297   31.730   1.2760   30.160   1.3530 1.564000 1.859000 
1 1 1   42    6   33 o   28.150   0.9956   28.750   1.3740   27.540   1.4410 1.214000 1.991000 
1 1 1   42    6   34 o   24.860   1.1160   25.320   1.4930   24.400   1.6590 0.9213000 2.232000 
1 1 1   42    6   35 o   22.150   1.3780   19.110   2.2700   25.180   1.5620 -6.075000 2.756000 
1 1 1   42    6   36 o   25.450   1.0900   24.780   1.5940   26.110   1.4870 -1.332000 2.180000 
1 1 1   42    6   37 o   19.090   1.4150   18.190   2.1130   19.990   1.8820 -1.793000 2.829000 
1 1 1   42    6   38 o   9.4240   2.2020   10.900   3.0770   7.9470   3.1510 2.954000 4.404000 
1 1 1   42    6   39 o   7.0460   2.0690   5.7100   2.6570   8.3830   3.1730 -2.673000 4.139000 
1 1 1   42    6   40 o   7.2590   2.2010   7.9480   3.2960   6.5700   2.9180 1.379000 4.402000 
1 1 1   42    6   41 o   9.4490   2.3050   10.880   3.3270   8.0190   3.1900 2.860000 4.609000 
1 1 1   42    6   42 o   11.190   2.2180   10.040   3.2070   12.350   3.0660 -2.307000 4.437000 
1 1 1   42    6   43 o   8.2510   2.2000   8.5110   3.1530   7.9900   3.0680 0.5216000 4.399000 
1 1 1   42    6   44 o   13.130   1.8640   16.800   2.1180   9.4660   3.0680 7.333000 3.728000 
1 1 1   42    7    0 o   88.090   0.8067   88.090   0.8067   88.090   0.8067 0.000000 0.000000 
1 1 1   42    7    1 o   36.100   0.8595   35.390   1.1840   36.810   1.2460 -1.419000 1.719000 
1 1 1   42    7    2 o   53.860   0.6520   54.640   0.9254   53.080   0.9187 1.567000 1.304000 
1 1 1   42    7    3 o   17.370   1.7150   19.440   2.1660   15.300   2.6590 4.138000 3.430000 
1 1 1   42    7    4 o   21.130   1.4350   20.890   2.0680   21.370   1.9920 -0.4718000 2.871000 
1 1 1   42    7    5 o   24.160   1.2120   23.920   1.7570   24.400   1.6700 -0.4838000 2.424000 
1 1 1   42    7    6 f   25.720   1.1600   26.200   1.5980   25.250   1.6820 0.9419000 2.320000 
1 1 1   42    7    7 o   61.650   0.5867   61.040   0.8356   62.250   0.8237 -1.211000 1.173000 
1 1 1   42    7    8 o   15.820   1.9350   14.630   2.9310   17.010   2.5280 -2.374000 3.871000 
1 1 1   42    7    9 o   21.260   1.3700   22.780   1.7840   19.740   2.0790 3.041000 2.739000 
1 1 1   42    7   10 o   7.4490   2.2240   7.2070   3.1100   7.6910   3.1810 -0.4834000 4.449000 
1 1 1   42    7   11 o   17.370   1.7700   15.380   2.8430   19.360   2.1090 -3.975000 3.540000 
1 1 1   42    7   12 o   19.470   1.5450   19.840   2.1110   19.110   2.2560 0.7299000 3.090000 
1 1 1   42    7   13 o   23.510   1.2810   24.490   1.7260   22.530   1.8930 1.958000 2.562000 
1 1 1   42    7   14 o   33.840   0.9024   34.050   1.2850   33.620   1.2670 0.4341000 1.805000 
1 1 1   42    7   15 o   74.540   0.5639   74.690   0.8070   74.400   0.7878 0.2931000 1.128000 
1 1 1   42    7   16 o   6.9330   2.1500   6.5240   2.9580   7.3430   3.1200 -0.8189000 4.300000 
1 1 1   42    7   17 o   31.120   0.9534   30.090   1.4010   32.150   1.2940 -2.067000 1.907000 
1 1 1   42    7   18 o   32.310   0.8652   31.690   1.2430   32.930   1.2040 -1.237000 1.730000 
1 1 1   42    7   19 o   26.330   1.0770   27.620   1.4170   25.030   1.6240 2.592000 2.155000 
1 1 1   42    7   20 o   43.940   0.7107   44.030   1.0320   43.850   0.9772 0.1798000 1.421000 
1 1 1   42    7   21 o   44.150   0.7092   44.000   0.9915   44.310   1.0140 -0.3076000 1.418000 
1 1 1   42    7   22 o   36.900   0.8775   36.530   1.1920   37.270   1.2880 -0.7406000 1.755000 
1 1 1   42    7   23 o   69.000   0.5776   68.980   0.8213   69.020   0.8123 -0.4516000E-01 1.155000 
1 1 1   42    7   24 o   20.220   1.4430   20.920   1.9080   19.520   2.1650 1.403000 2.886000 
1 1 1   42    7   25 o   24.490   1.2430   27.050   1.5570   21.930   1.9390 5.126000 2.487000 
1 1 1   42    7   26 o   48.780   0.6788   48.010   0.9769   49.560   0.9427 -1.549000 1.358000 
1 1 1   42    7   27 o   21.520   1.3600   23.600   1.7090   19.440   2.1170 4.158000 2.721000 
1 1 1   42    7   28 o   30.910   0.9458   31.900   1.2950   29.920   1.3790 1.977000 1.892000 
1 1 1   42    7   29 o   31.600   0.8892   31.860   1.2390   31.350   1.2750 0.5190000 1.778000 
1 1 1   42    7   30 o   31.010   0.8968   31.120   1.2410   30.890   1.2950 0.2212000 1.794000 
1 1 1   42    7   31 o   8.7940   2.3060   9.2180   3.2800   8.3700   3.2430 0.8481000 4.612000 
1 1 1   42    7   32 o   23.010   1.2180   22.170   1.7390   23.860   1.7050 -1.690000 2.435000 
1 1 1   42    7   33 o   24.930   1.1360   24.490   1.6080   25.370   1.6060 -0.8821000 2.273000 
1 1 1   42    7   34 o   7.1990   2.1530   7.2220   3.0070   7.1770   3.0830 0.4543000E-01 4.307000 
1 1 1   42    7   35 o   27.500   1.6460   18.190   2.8750   36.820   1.6040 -18.63000 3.293000 
1 1 1   42    7   36 o   16.010   1.7210   16.470   2.2850   15.540   2.5750 0.9290000 3.443000 
1 1 1   42    7   37 o   18.290   1.5260   16.140   2.3980   20.450   1.8880 -4.310000 3.052000 
1 1 1   42    7   38 o   12.320   2.0800   13.860   2.6160   10.770   3.2340 3.096000 4.160000 
1 1 1   42    7   39 o   16.320   2.0750   17.100   2.4730   15.540   3.3340 1.557000 4.151000 
1 1 1   42    7   40 o   9.0880   2.0140   12.400   3.0220   5.7730   2.6640 6.631000 4.028000 
1 1 1   42    7   41 o   10.590   2.2400   11.500   3.1440   9.6730   3.1910 1.825000 4.480000 
1 1 1   42    7   42 o   8.9210   2.2300   10.200   3.2720   7.6390   3.0310 2.564000 4.460000 
1 1 1   42    7   43 o   9.4560   2.2540   8.1970   3.1480   10.710   3.2280 -2.518000 4.509000 
1 1 1   42    7   44 o   12.150   2.0650   14.980   2.4930   9.3120   3.2940 5.671000 4.131000 
1 1 1   42    8    0 o   12.470   3.2740   12.470   3.2740   12.470   3.2740 0.000000 0.000000 
1 1 1   42    8    1 o   22.750   1.3390   24.080   1.7600   21.410   2.0170 2.667000 2.677000 
1 1 1   42    8    2 o   73.580   0.5834   74.610   0.8272   72.550   0.8230 2.058000 1.167000 
1 1 1   42    8    3 o   13.610   2.1890   12.370   3.3840   14.860   2.7790 -2.488000 4.379000 
1 1 1   42    8    4 o   29.240   1.0180   27.810   1.4960   30.680   1.3810 -2.872000 2.036000 
1 1 1   42    8    5 o   47.070   0.7015   47.400   0.9910   46.750   0.9933 0.6462000 1.403000 
1 1 1   42    8    6 o   19.420   1.5470   20.350   2.0270   18.480   2.3370 1.874000 3.094000 
1 1 1   42    8    7 f   55.860   0.6302   55.620   0.9006   56.100   0.8818 -0.4871000 1.260000 
1 1 1   42    8    8 o   14.120   2.0970   13.640   2.9830   14.600   2.9500 -0.9672000 4.195000 
1 1 1   42    8    9 o   35.530   0.8655   35.920   1.2210   35.140   1.2270 0.7775000 1.731000 
1 1 1   42    8   10 o   24.580   1.2170   23.640   1.7480   25.520   1.6940 -1.874000 2.434000 
1 1 1   42    8   11 o   36.160   0.8387   35.360   1.1900   36.960   1.1820 -1.600000 1.677000 
1 1 1   42    8   12 o   40.450   0.7613   40.050   1.0990   40.860   1.0540 -0.8142000 1.523000 
1 1 1   42    8   13 o   39.110   0.7986   38.230   1.1900   39.990   1.0660 -1.754000 1.597000 
1 1 1   42    8   14 o   51.320   0.6653   51.170   0.9444   51.470   0.9372 -0.3025000 1.331000 
1 1 1   42    8   15 o   56.250   0.6271   56.240   0.8818   56.250   0.8920 -0.4997000E-02 1.254000 
1 1 1   42    8   16 f   26.210   1.0960   26.230   1.5640   26.190   1.5370 0.4201000E-01 2.192000 
1 1 1   42    8   17 o   30.100   0.9840   30.040   1.3830   30.160   1.4000 -0.1209000 1.968000 
1 1 1   42    8   18 o   63.880   0.5872   63.590   0.8399   64.160   0.8208 -0.5693000 1.174000 
1 1 1   42    8   19 o   19.570   1.5470   21.720   1.9270   17.420   2.4210 4.295000 3.095000 
1 1 1   42    8   20 o   56.150   0.6253   56.930   0.8684   55.370   0.8998 1.567000 1.251000 
1 1 1   42    8   21 o   35.510   0.8469   36.100   1.1450   34.920   1.2480 1.183000 1.694000 
1 1 1   42    8   22 o   33.370   0.8908   33.560   1.2470   33.180   1.2720 0.3782000 1.782000 
1 1 1   42    8   23 o   49.600   0.6658   49.730   0.9342   49.460   0.9490 0.2692000 1.332000 
1 1 1   42    8   24 f   23.460   1.2720   22.070   1.9100   24.850   1.6820 -2.775000 2.545000 
1 1 1   42    8   25 o   25.600   1.3710   22.610   2.1680   28.590   1.6790 -5.977000 2.742000 
1 1 1   42    8   26 o   9.7580   2.3360   10.960   3.2960   8.5560   3.3110 2.404000 4.672000 
1 1 1   42    8   27 o   24.250   1.1450   23.950   1.6750   24.540   1.5620 -0.5952000 2.290000 
1 1 1   42    8   28 o   28.310   0.9980   27.920   1.4010   28.700   1.4220 -0.7814000 1.996000 
1 1 1   42    8   29 f   15.240   1.8440   16.350   2.3850   14.140   2.8120 2.207000 3.687000 
1 1 1   42    8   30 o   28.070   0.9771   26.790   1.4120   29.340   1.3510 -2.542000 1.954000 
1 1 1   42    8   31 f   30.010   1.6740   21.600   2.9370   38.420   1.6100 -16.82000 3.349000 
1 1 1   42    8   32 o   29.450   0.9576   28.580   1.3550   30.330   1.3540 -1.754000 1.915000 
1 1 1   42    8   33 o   14.350   1.9090   16.730   2.2070   11.960   3.1150 4.773000 3.818000 
1 1 1   42    8   34 o   7.8610   2.2160   8.3830   3.1900   7.3400   3.0770 1.043000 4.433000 
1 1 1   42    8   35 o   17.030   1.7560   15.900   2.7920   18.160   2.1310 -2.251000 3.512000 
1 1 1   42    8   36 o   9.6620   2.0470   12.790   2.8910   6.5370   2.8980 6.250000 4.094000 
1 1 1   42    8   37 o   10.700   2.2530   10.680   3.1490   10.720   3.2240 -0.4610000E-01 4.507000 
1 1 1   42    8   38 o   16.880   1.4730   17.170   2.1040   16.580   2.0620 0.5858000 2.946000 
1 1 1   42    8   39 f   6.9300   2.0620   7.9100   3.1000   5.9500   2.7210 1.960000 4.125000 
1 1 1   42    8   40 o   22.680   1.1530   25.050   1.5320   20.300   1.7230 4.753000 2.306000 
1 1 1   42    8   41 o   6.3790   2.0140   6.9910   2.9940   5.7680   2.6950 1.223000 4.029000 
1 1 1   42    8   42 o   19.550   1.4200   18.840   2.0440   20.260   1.9700 -1.415000 2.839000 
1 1 1   42    8   43 o   10.910   2.2450   11.910   2.9750   9.9100   3.3630 1.997000 4.490000 
1 1 1   42    8   44 f   9.7630   2.2000   11.560   3.0500   7.9700   3.1700 3.586000 4.399000 
1 1 1   42    9    0 o   13.700   3.2390   13.700   3.2390   13.700   3.2390 0.000000 0.000000 
1 1 1   42    9    1 o   70.780   0.5787   70.460   0.8185   71.090   0.8183 -0.6281000 1.157000 
1 1 1   42    9    2 o   29.920   1.0150   29.580   1.4510   30.260   1.4200 -0.6791000 2.030000 
1 1 1   42    9    3 o   27.710   1.0600   28.870   1.4480   26.560   1.5480 2.319000 2.120000 
1 1 1   42    9    4 o   30.550   0.9942   30.070   1.3770   31.030   1.4350 -0.9592000 1.988000 
1 1 1   42    9    5 o   29.450   1.0390   28.350   1.4800   30.550   1.4590 -2.204000 2.078000 
1 1 1   42    9    6 o   22.230   1.3660   21.920   1.9190   22.530   1.9450 -0.6019000 2.733000 
1 1 1   42    9    7 o   46.660   0.7196   47.030   1.0060   46.280   1.0300 0.7545000 1.439000 
1 1 1   42    9    8 o   19.950   1.5250   20.060   2.0700   19.830   2.2410 0.2246000 3.051000 
1 1 1   42    9    9 o   44.360   0.7337   44.910   1.0400   43.810   1.0350 1.093000 1.467000 
1 1 1   42    9   10 o   48.390   0.6990   47.880   0.9858   48.910   0.9914 -1.023000 1.398000 
1 1 1   42    9   11 o   53.880   0.6448   53.540   0.8966   54.230   0.9268 -0.6903000 1.290000 
1 1 1   42    9   12 o   8.1650   2.2430   9.8040   3.3860   6.5260   2.9410 3.278000 4.485000 
1 1 1   42    9   13 o   20.070   1.5030   21.500   1.9920   18.650   2.2500 2.857000 3.005000 
1 1 1   42    9   14 o   80.190   0.5697   80.240   0.8030   80.140   0.8084 0.1015000 1.139000 
1 1 1   42    9   15 o   28.600   1.0550   28.670   1.5040   28.540   1.4790 0.1395000 2.110000 
1 1 1   42    9   16 o   10.190   2.1610   6.9320   3.0090   13.440   3.1030 -6.511000 4.322000 
1 1 1   42    9   17 o   22.520   1.2980   23.090   1.8330   21.940   1.8390 1.151000 2.596000 
1 1 1   42    9   18 o   47.870   0.6778   47.430   0.9598   48.310   0.9573 -0.8781000 1.356000 
1 1 1   42    9   19 o   24.680   1.1540   26.560   1.4700   22.790   1.7800 3.771000 2.308000 
1 1 1   42    9   20 f   52.750   0.6932   52.060   0.9179   53.440   1.0390 -1.376000 1.386000 
1 1 1   42    9   21 o   59.890   0.5951   59.240   0.8537   60.540   0.8293 -1.300000 1.190000 
1 1 1   42    9   22 o   27.220   1.0850   26.340   1.5650   28.100   1.5050 -1.755000 2.171000 
1 1 1   42    9   23 o   12.800   2.1770   11.300   3.2760   14.300   2.8700 -2.999000 4.355000 
1 1 1   42    9   24 f   40.080   0.7864   39.910   1.1280   40.260   1.0970 -0.3475000 1.573000 
1 1 1   42    9   25 o   12.020   2.3360   13.780   3.0160   10.260   3.5670 3.516000 4.671000 
1 1 1   42    9   26 o   7.1980   2.1250   8.3010   3.2130   6.0960   2.7830 2.205000 4.250000 
1 1 1   42    9   27 o   12.170   2.2520   13.150   3.0490   11.200   3.3160 1.949000 4.505000 
1 1 1   42    9   28 o   25.570   1.0990   24.930   1.5700   26.210   1.5400 -1.276000 2.199000 
1 1 1   42    9   29 o   11.910   2.1780   13.640   2.8810   10.180   3.2670 3.460000 4.355000 
1 1 1   42    9   30 o   20.230   1.4760   19.480   2.0750   20.970   2.1000 -1.493000 2.953000 
1 1 1   42    9   31 o   28.600   1.0800   29.150   1.5810   28.050   1.4710 1.105000 2.159000 
1 1 1   42    9   32 o   20.540   1.3450   20.350   1.9090   20.740   1.8940 -0.3852000 2.689000 
1 1 1   42    9   33 o   12.250   2.1720   11.830   3.0690   12.660   3.0750 -0.8290000 4.345000 
1 1 1   42    9   34 o   32.450   0.8744   31.940   1.1980   32.960   1.2740 -1.020000 1.749000 
1 1 1   42    9   35 o   5.0710   1.7250   4.9950   2.4060   5.1460   2.4720 -0.1515000 3.450000 
1 1 1   42    9   36 o   14.600   1.8050   15.590   2.5400   13.610   2.5660 1.980000 3.611000 
1 1 1   42    9   37 o   7.0500   2.0350   8.4160   3.1360   5.6830   2.5950 2.733000 4.071000 
1 1 1   42    9   38 o   11.290   2.0180   14.220   2.4820   8.3510   3.1820 5.871000 4.036000 
1 1 1   42    9   39 f   6.9250   2.1160   5.2430   2.4960   8.6080   3.4180 -3.365000 4.232000 
1 1 1   42    9   40 o   13.810   2.0480   13.390   2.8150   14.220   2.9740 -0.8254000 4.095000 
1 1 1   42    9   41 o   9.8610   2.3280   9.1140   3.2270   10.610   3.3570 -1.495000 4.656000 
1 1 1   42    9   42 f   10.750   2.2270   8.8110   3.1530   12.690   3.1450 -3.880000 4.453000 
1 1 1   42    9   43 o   8.7180   2.1350   10.770   3.1230   6.6680   2.9110 4.100000 4.270000 
1 1 1   42    9   44 o   18.820   1.4420   19.630   1.8790   18.000   2.1890 1.629000 2.885000 
1 1 1   42   10    0 o   12.460   3.3700   12.460   3.3700   12.460   3.3700 0.000000 0.000000 
1 1 1   42   10    1 o   89.630   0.5779   89.360   0.8233   89.910   0.8112 -0.5538000 1.156000 
1 1 1   42   10    2 o   29.660   1.0320   30.290   1.4050   29.030   1.5130 1.256000 2.064000 
1 1 1   42   10    3 o   42.650   0.7694   42.690   1.0720   42.600   1.1040 0.9507000E-01 1.539000 
1 1 1   42   10    4 o   18.100   1.6150   18.730   2.1650   17.470   2.3980 1.252000 3.231000 
1 1 1   42   10    5 o   71.380   0.5931   71.240   0.8397   71.520   0.8379 -0.2777000 1.186000 
1 1 1   42   10    6 o   32.130   0.9538   30.860   1.4030   33.410   1.2930 -2.552000 1.908000 
1 1 1   42   10    7 o   53.840   0.6636   53.240   0.9473   54.430   0.9294 -1.192000 1.327000 
1 1 1   42   10    8 o   31.980   0.9637   31.970   1.3480   31.990   1.3780 -0.1745000E-01 1.927000 
1 1 1   42   10    9 o   24.130   1.2960   22.000   1.9670   26.260   1.6880 -4.266000 2.592000 
1 1 1   42   10   10 o   8.6580   2.2940   10.370   3.4060   6.9460   3.0740 3.423000 4.588000 
1 1 1   42   10   11 o   14.560   2.0400   14.360   2.8720   14.750   2.8970 -0.3904000 4.080000 
1 1 1   42   10   12 o   30.740   0.9654   31.090   1.3630   30.400   1.3670 0.6832000 1.931000 
1 1 1   42   10   13 o   11.380   2.2670   9.2320   3.3650   13.520   3.0390 -4.290000 4.534000 
1 1 1   42   10   14 o   59.060   0.6043   59.070   0.8505   59.050   0.8588 0.1991000E-01 1.209000 
1 1 1   42   10   15 o   20.840   1.4180   21.520   1.9330   20.160   2.0750 1.360000 2.836000 
1 1 1   42   10   16 o   31.330   0.9650   31.340   1.3550   31.310   1.3740 0.2980000E-01 1.930000 
1 1 1   42   10   17 o   11.280   2.3630   11.730   3.3670   10.830   3.3150 0.8973000 4.725000 
1 1 1   42   10   18 o   29.230   1.1360   29.690   1.5000   28.770   1.7060 0.9205000 2.272000 
1 1 1   42   10   19 o   53.280   0.6371   52.420   0.8926   54.140   0.9094 -1.719000 1.274000 
1 1 1   42   10   20 o   20.370   1.5150   18.090   2.3910   22.650   1.8620 -4.561000 3.030000 
1 1 1   42   10   21 o   69.040   0.5645   69.170   0.7957   68.900   0.8008 0.2649000 1.129000 
1 1 1   42   10   22 o   16.190   1.8550   16.650   2.5340   15.720   2.7110 0.9340000 3.711000 
1 1 1   42   10   23 o   9.6030   2.3120   11.200   3.3100   8.0100   3.2290 3.185000 4.624000 
1 1 1   42   10   24 f   16.860   1.7830   14.850   2.8020   18.870   2.2070 -4.020000 3.567000 
1 1 1   42   10   25 o   23.260   1.2650   22.210   1.8510   24.310   1.7230 -2.101000 2.529000 
1 1 1   42   10   26 o   9.9620   2.3510   9.5610   3.3140   10.360   3.3370 -0.8031000 4.702000 
1 1 1   42   10   27 o   18.840   1.6350   15.010   2.7650   22.670   1.7480 -7.652000 3.271000 
1 1 1   42   10   28 o   25.410   1.0950   24.530   1.5990   26.290   1.4960 -1.758000 2.189000 
1 1 1   42   10   29 o   20.400   1.3460   21.050   1.8260   19.750   1.9780 1.295000 2.692000 
1 1 1   42   10   30 o   29.810   0.9854   29.260   1.4060   30.350   1.3810 -1.090000 1.971000 
1 1 1   42   10   31 o   31.660   0.9137   31.290   1.3300   32.030   1.2530 -0.7422000 1.827000 
1 1 1   42   10   32 o   19.680   1.4410   17.380   2.2860   21.990   1.7550 -4.611000 2.882000 
1 1 1   42   10   33 o   17.320   1.6120   17.220   2.2700   17.420   2.2900 -0.1998000 3.224000 
1 1 1   42   10   34 o   18.180   1.6140   15.850   2.4030   20.510   2.1550 -4.660000 3.228000 
1 1 1   42   10   35 o   5.5700   1.8240   6.0900   2.7530   5.0490   2.3950 1.041000 3.649000 
1 1 1   42   10   36 o   13.780   2.0070   13.990   2.6310   13.580   3.0310 0.4098000 4.014000 
1 1 1   42   10   37 o   6.4820   1.9770   4.9640   2.3910   8.0010   3.1490 -3.037000 3.954000 
1 1 1   42   10   38 o   12.200   2.2660   14.100   2.9860   10.310   3.4100 3.791000 4.533000 
1 1 1   42   10   39 o   17.190   1.6640   14.560   2.6570   19.830   2.0060 -5.265000 3.329000 
1 1 1   42   10   40 o   6.6510   2.0270   4.8260   2.3490   8.4750   3.3030 -3.649000 4.053000 
1 1 1   42   10   41 o   8.5780   2.2260   7.0720   2.9950   10.090   3.2950 -3.014000 4.453000 
1 1 1   42   10   42 o   11.760   2.1600   13.300   2.7830   10.230   3.3030 3.066000 4.319000 
1 1 1   42   10   43 o   6.5650   2.0240   5.1720   2.4580   7.9590   3.2170 -2.787000 4.049000 
1 1 1   42   11    0 o   33.920   1.3520   33.920   1.3520   33.920   1.3520 0.000000 0.000000 
1 1 1   42   11    1 o   18.450   1.7440   15.950   2.8750   20.950   1.9750 -4.998000 3.488000 
1 1 1   42   11    2 o   24.380   1.2290   25.400   1.6440   23.370   1.8270 2.030000 2.457000 
1 1 1   42   11    3 o   9.3940   2.4420   9.4910   3.4150   9.2960   3.4920 0.1947000 4.884000 
1 1 1   42   11    4 o   28.370   1.0390   27.870   1.4710   28.880   1.4690 -1.015000 2.079000 
1 1 1   42   11    5 o   55.260   0.7050   54.450   1.0690   56.070   0.9193 -1.617000 1.410000 
1 1 1   42   11    6 o   53.740   0.6597   54.260   0.9386   53.220   0.9273 1.037000 1.319000 
1 1 1   42   11    7 o   84.060   0.5814   84.310   0.8265   83.810   0.8179 0.5000000 1.163000 
1 1 1   42   11    8 o   53.460   0.6541   53.430   0.9221   53.490   0.9279 -0.5917000E-01 1.308000 
1 1 1   42   11    9 o   63.890   0.6102   63.740   0.8660   64.040   0.8598 -0.2985000 1.220000 
1 1 1   42   11   10 o   21.760   1.4080   21.090   2.0230   22.430   1.9580 -1.338000 2.815000 
1 1 1   42   11   11 o   33.570   0.9023   33.690   1.2750   33.460   1.2780 0.2293000 1.805000 
1 1 1   42   11   12 o   8.8630   2.3690   9.4470   3.3810   8.2790   3.3200 1.168000 4.738000 
1 1 1   42   11   13 o   13.500   2.2260   12.090   3.3220   14.920   2.9640 -2.837000 4.452000 
1 1 1   42   11   14 o   75.080   0.5733   74.950   0.8136   75.200   0.8079 -0.2448000 1.147000 
1 1 1   42   11   15 o   33.800   0.9106   33.060   1.3020   34.550   1.2740 -1.486000 1.821000 
1 1 1   42   11   16 o   52.540   0.6376   51.840   0.9186   53.230   0.8844 -1.390000 1.275000 
1 1 1   42   11   17 o   25.770   1.1320   25.740   1.6490   25.800   1.5500 -0.5752000E-01 2.263000 
1 1 1   42   11   18 o   81.170   0.5608   81.290   0.7932   81.040   0.7930 0.2462000 1.122000 
1 1 1   42   11   19 o   47.980   0.6650   47.870   0.9362   48.100   0.9446 -0.2332000 1.330000 
1 1 1   42   11   20 o   39.230   0.7813   39.020   1.0860   39.430   1.1230 -0.4128000 1.563000 
1 1 1   42   11   21 o   58.090   0.5929   57.870   0.8321   58.310   0.8448 -0.4413000 1.186000 
1 1 1   42   11   22 o   16.530   1.8370   17.710   2.3110   15.340   2.8580 2.370000 3.675000 
1 1 1   42   11   23 o   28.450   1.0240   29.600   1.3670   27.300   1.5230 2.302000 2.047000 
1 1 1   42   11   24 o   32.350   0.9925   31.220   1.5270   33.470   1.2680 -2.251000 1.985000 
1 1 1   42   11   25 o   17.250   2.0630   13.790   3.5040   20.720   2.1780 -6.932000 4.126000 
1 1 1   42   11   26 o   10.400   2.3310   10.760   3.2850   10.050   3.3070 0.7074000 4.661000 
1 1 1   42   11   27 o   20.890   1.3340   19.910   1.9490   21.870   1.8210 -1.960000 2.667000 
1 1 1   42   11   28 o   37.710   0.7713   37.490   1.0430   37.920   1.1370 -0.4299000 1.543000 
1 1 1   42   11   29 f   27.900   0.9950   27.600   1.4270   28.190   1.3870 -0.5886000 1.990000 
1 1 1   42   11   30 o   13.720   2.1820   10.150   3.4720   17.290   2.6450 -7.141000 4.364000 
1 1 1   42   11   31 o   20.900   1.2560   20.670   1.8760   21.120   1.6710 -0.4437000 2.512000 
1 1 1   42   11   32 o   31.660   0.8377   31.310   1.2430   32.010   1.1230 -0.6963000 1.675000 
1 1 1   42   11   33 o   23.140   1.1690   22.950   1.6160   23.330   1.6890 -0.3805000 2.337000 
1 1 1   42   11   34 f   9.0530   2.2140   10.810   3.1760   7.2940   3.0870 3.519000 4.429000 
1 1 1   42   11   35 o   11.770   2.2050   11.210   3.1680   12.320   3.0670 -1.108000 4.409000 
1 1 1   42   11   36 o   16.410   1.6720   16.220   2.3610   16.600   2.3690 -0.3780000 3.344000 
1 1 1   42   11   37 o   9.2240   2.3580   7.5470   3.0440   10.900   3.6020 -3.355000 4.716000 
1 1 1   42   11   38 o   12.690   2.4990   14.430   2.9900   10.950   4.0040 3.480000 4.997000 
1 1 1   42   11   39 o   16.590   1.8670   15.420   2.6750   17.770   2.6050 -2.349000 3.734000 
1 1 1   42   11   40 f   7.3040   2.1480   7.1980   2.9920   7.4110   3.0830 -0.2128000 4.296000 
1 1 1   42   11   41 o   9.6750   2.4180   10.970   3.5620   8.3760   3.2700 2.599000 4.835000 
1 1 1   42   11   42 o   17.080   1.8050   16.780   2.7860   17.370   2.2940 -0.5877000 3.609000 
1 1 1   42   11   43 o   8.8740   2.3200   11.040   3.5940   6.7070   2.9360 4.333000 4.641000 
1 1 1   42   12    0 o   18.510   2.3940   18.510   2.3940   18.510   2.3940 0.000000 0.000000 
1 1 1   42   12    1 f   52.550   0.6604   53.020   0.9491   52.080   0.9185 0.9425000 1.321000 
1 1 1   42   12    2 o   46.350   0.7114   45.850   1.0020   46.850   1.0100 -0.9971000 1.423000 
1 1 1   42   12    3 o   46.430   0.7190   46.600   1.0030   46.250   1.0300 0.3480000 1.438000 
1 1 1   42   12    4 o   49.550   0.6709   50.430   0.9278   48.670   0.9693 1.759000 1.342000 
1 1 1   42   12    5 o   31.150   1.0140   29.770   1.4540   32.530   1.4130 -2.763000 2.028000 
1 1 1   42   12    6 o   36.300   0.8720   35.730   1.2510   36.880   1.2150 -1.150000 1.744000 
1 1 1   42   12    7 o  122.300   0.6504  121.400   0.9174  123.200   0.9223 -1.798000 1.301000 
1 1 1   42   12    8 o   43.750   0.7545   43.590   1.0780   43.900   1.0560 -0.3103000 1.509000 
1 1 1   42   12    9 o   31.670   1.0080   31.620   1.4140   31.720   1.4370 -0.1022000 2.016000 
1 1 1   42   12   10 f   48.170   0.6930   49.090   0.9344   47.250   1.0240 1.842000 1.386000 
1 1 1   42   12   11 o   33.910   0.8962   33.620   1.2620   34.200   1.2730 -0.5853000 1.792000 
1 1 1   42   12   12 o   18.750   1.6090   18.100   2.3180   19.410   2.2310 -1.314000 3.218000 
1 1 1   42   12   13 o   29.020   1.0330   29.660   1.4480   28.390   1.4750 1.269000 2.067000 
1 1 1   42   12   14 o   51.620   0.6451   51.810   0.9133   51.430   0.9112 0.3795000 1.290000 
1 1 1   42   12   15 o   57.860   0.6212   58.310   0.8761   57.410   0.8809 0.9061000 1.242000 
1 1 1   42   12   16 o   57.250   0.6135   56.420   0.8848   58.080   0.8502 -1.656000 1.227000 
1 1 1   42   12   17 o   36.450   0.8407   36.810   1.2230   36.080   1.1540 0.7329000 1.681000 
1 1 1   42   12   18 o   47.110   0.7559   46.570   1.1700   47.650   0.9568 -1.082000 1.512000 
1 1 1   42   12   19 o   39.880   0.7656   40.270   1.0700   39.490   1.0950 0.7809000 1.531000 
1 1 1   42   12   20 o   43.300   0.7269   43.410   1.0350   43.190   1.0210 0.2234000 1.454000 
1 1 1   42   12   21 o   42.510   0.7308   42.340   1.0200   42.680   1.0470 -0.3411000 1.462000 
1 1 1   42   12   22 o   22.590   1.3060   22.540   1.8320   22.630   1.8620 -0.9759000E-01 2.612000 
1 1 1   42   12   23 o   17.610   1.7090   19.340   2.1330   15.890   2.6710 3.452000 3.418000 
1 1 1   42   12   24 o   31.680   0.9312   32.850   1.2580   30.510   1.3730 2.342000 1.862000 
1 1 1   42   12   25 o   30.390   0.9428   30.110   1.3550   30.670   1.3110 -0.5576000 1.886000 
1 1 1   42   12   26 o   19.920   1.4290   17.330   2.2350   22.510   1.7820 -5.184000 2.859000 
1 1 1   42   12   27 o   6.4380   2.0060   7.1350   3.0190   5.7420   2.6410 1.393000 4.011000 
1 1 1   42   12   28 o   29.270   0.9204   30.390   1.3020   28.160   1.3020 2.223000 1.841000 
1 1 1   42   12   29 o   18.310   1.5360   17.510   2.2500   19.100   2.0920 -1.598000 3.072000 
1 1 1   42   12   30 o   4.9360   1.7010   4.3780   2.1740   5.4930   2.6180 -1.115000 3.403000 
1 1 1   42   12   31 o   26.590   1.0460   26.310   1.5020   26.860   1.4570 -0.5554000 2.093000 
1 1 1   42   12   32 o   17.510   1.5780   18.010   2.1430   17.020   2.3170 0.9956000 3.156000 
1 1 1   42   12   33 o   8.5930   2.3310   7.3920   3.1410   9.7950   3.4440 -2.403000 4.661000 
1 1 1   42   12   34 o   5.5290   1.8300   5.5650   2.5940   5.4940   2.5830 0.7033000E-01 3.661000 
1 1 1   42   12   35 o   10.940   2.1610   9.4410   3.1520   12.430   2.9580 -2.991000 4.323000 
1 1 1   42   12   36 o   22.610   1.1890   22.240   1.7620   22.980   1.5990 -0.7396000 2.379000 
1 1 1   42   12   37 o   5.3950   1.8050   6.5820   2.9390   4.2070   2.0970 2.375000 3.611000 
1 1 1   42   12   38 o   9.1070   2.5480   11.000   4.0950   7.2120   3.0330 3.791000 5.095000 
1 1 1   42   12   39 o   9.1940   2.4280   9.7210   3.6150   8.6680   3.2430 1.053000 4.856000 
1 1 1   42   12   40 o   13.870   2.1960   12.960   3.4960   14.780   2.6590 -1.820000 4.392000 
1 1 1   42   12   41 o   15.600   2.0290   14.270   3.2990   16.930   2.3650 -2.664000 4.059000 
1 1 1   42   12   42 o   18.850   1.5840   20.320   2.0640   17.380   2.4020 2.941000 3.167000 
1 1 1   42   12   43 f   6.1060   1.9860   5.8350   2.7570   6.3770   2.8580 -0.5416000 3.971000 
1 1 1   42   13    0 o   24.300   1.7400   24.300   1.7400   24.300   1.7400 0.000000 0.000000 
1 1 1   42   13    1 o   25.540   1.2110   23.700   1.8410   27.380   1.5740 -3.680000 2.422000 
1 1 1   42   13    2 o   55.330   0.6491   55.210   0.9243   55.440   0.9115 -0.2307000 1.298000 
1 1 1   42   13    3 o   45.730   0.7102   46.420   1.0000   45.040   1.0090 1.380000 1.420000 
1 1 1   42   13    4 o   49.630   0.6747   48.940   0.9500   50.320   0.9583 -1.371000 1.349000 
1 1 1   42   13    5 o   28.950   1.0670   28.600   1.5000   29.290   1.5170 -0.6961000 2.133000 
1 1 1   42   13    6 o   26.510   1.1300   26.120   1.6060   26.900   1.5900 -0.7797000 2.260000 
1 1 1   42   13    7 o  108.200   0.6092  108.300   0.8601  108.200   0.8631 0.7911000E-01 1.218000 
1 1 1   42   13    8 o   41.340   0.7679   41.100   1.0760   41.580   1.0960 -0.4787000 1.536000 
1 1 1   42   13    9 o   14.110   2.1350   15.090   2.8850   13.130   3.1470 1.955000 4.269000 
1 1 1   42   13   10 o   26.580   1.1460   26.720   1.5840   26.430   1.6560 0.2888000 2.292000 
1 1 1   42   13   11 o   38.370   0.7986   39.010   1.1060   37.730   1.1530 1.285000 1.597000 
1 1 1   42   13   12 o   39.320   0.7998   36.990   1.2010   41.640   1.0570 -4.652000 1.600000 
1 1 1   42   13   13 o   23.980   1.2810   23.440   1.8660   24.520   1.7550 -1.080000 2.561000 
1 1 1   42   13   14 o   25.450   1.1750   24.410   1.7270   26.490   1.5930 -2.085000 2.349000 
1 1 1   42   13   15 o   28.650   1.0390   28.210   1.4290   29.090   1.5070 -0.8781000 2.077000 
1 1 1   42   13   16 o   60.750   0.6686   60.720   0.9463   60.780   0.9447 -0.5495000E-01 1.337000 
1 1 1   42   13   17 o   17.460   2.0570   14.140   3.4530   20.790   2.2350 -6.646000 4.114000 
1 1 1   42   13   18 o   65.740   0.5730   66.580   0.8015   64.900   0.8191 1.686000 1.146000 
1 1 1   42   13   19 f   21.950   1.3070   20.340   1.9750   23.550   1.7120 -3.214000 2.614000 
1 1 1   42   13   20 o   36.820   0.8142   36.680   1.1200   36.960   1.1830 -0.2723000 1.628000 
1 1 1   42   13   21 o   63.940   0.5781   63.580   0.8211   64.300   0.8141 -0.7177000 1.156000 
1 1 1   42   13   22 f   22.350   1.3270   22.030   1.8890   22.660   1.8630 -0.6281000 2.653000 
1 1 1   42   13   23 o   30.430   1.5540   30.430   1.5540  ?   ?       ?      ? 
1 1 1   42   13   24 o   27.210   1.0290   28.340   1.4560   26.080   1.4540 2.259000 2.058000 
1 1 1   42   13   25 o   44.150   0.6678   44.160   1.0070   44.130   0.8773 0.3331000E-01 1.336000 
1 1 1   42   13   26 o   12.540   2.2050   13.870   2.8830   11.200   3.3380 2.668000 4.410000 
1 1 1   42   13   27 o   19.150   1.5540   20.670   1.9720   17.630   2.4020 3.041000 3.108000 
1 1 1   42   13   28 o   12.620   2.2670   10.950   3.1920   14.300   3.2210 -3.353000 4.535000 
1 1 1   42   13   29 o   21.750   1.2460   19.950   1.8840   23.560   1.6320 -3.613000 2.492000 
1 1 1   42   13   30 o   8.8600   2.2830   8.1920   3.1610   9.5280   3.2960 -1.336000 4.567000 
1 1 1   42   13   31 o   17.770   1.5710   20.070   1.8230   15.480   2.5590 4.590000 3.142000 
1 1 1   42   13   32 o   29.010   0.9794   28.520   1.4120   29.500   1.3580 -0.9881000 1.959000 
1 1 1   42   13   33 o   19.720   1.5480   24.160   1.6760   15.280   2.6040 8.888000 3.096000 
1 1 1   42   13   34 o   8.3790   2.3560   8.8140   3.4890   7.9440   3.1680 0.8696000 4.713000 
1 1 1   42   13   35 o   10.100   2.4090   11.410   3.6230   8.7840   3.1760 2.629000 4.818000 
1 1 1   42   13   36 o   23.240   1.3280   23.090   2.1230   23.390   1.5940 -0.3030000 2.655000 
1 1 1   42   13   37 o   22.100   1.7230   20.260   2.9670   23.930   1.7520 -3.677000 3.446000 
1 1 1   42   13   38 o   23.380   1.3060   23.020   1.8800   23.740   1.8130 -0.7245000 2.612000 
1 1 1   42   13   39 o   7.9490   2.2470   8.7250   3.3260   7.1740   3.0210 1.551000 4.493000 
1 1 1   42   13   40 o   9.5630   2.3020   8.5620   3.2970   10.560   3.2140 -2.003000 4.605000 
1 1 1   42   13   41 o   21.190   1.3680   20.690   2.0320   21.690   1.8320 -1.003000 2.736000 
1 1 1   42   13   42 o   18.630   1.6640   16.930   2.5940   20.340   2.0840 -3.409000 3.327000 
1 1 1   42   14    0 o   13.150   3.1490   13.150   3.1490   13.150   3.1490 0.000000 0.000000 
1 1 1   42   14    1 o   57.250   0.6262   57.340   0.8612   57.150   0.9093 0.1838000 1.252000 
1 1 1   42   14    2 o   23.070   1.3620   23.350   1.8600   22.790   1.9900 0.5584000 2.724000 
1 1 1   42   14    3 o   16.150   1.8740   15.710   2.7920   16.580   2.4990 -0.8694000 3.748000 
1 1 1   42   14    4 o   58.990   0.6249   58.140   0.8880   59.850   0.8796 -1.711000 1.250000 
1 1 1   42   14    5 o   42.330   0.7591   43.250   1.0730   41.400   1.0740 1.846000 1.518000 
1 1 1   42   14    6 o   27.420   1.1160   27.490   1.5250   27.350   1.6300 0.1379000 2.232000 
1 1 1   42   14    7 o   46.070   0.7192   46.600   1.0150   45.540   1.0190 1.058000 1.438000 
1 1 1   42   14    8 o   51.090   0.6828   50.510   0.9441   51.670   0.9866 -1.158000 1.366000 
1 1 1   42   14    9 o   10.490   2.4170   10.660   3.3840   10.320   3.4530 0.3382000 4.835000 
1 1 1   42   14   10 o   76.620   0.5802   76.690   0.8095   76.550   0.8314 0.1414000 1.160000 
1 1 1   42   14   11 o   35.880   0.8582   35.800   1.2140   35.960   1.2130 -0.1524000 1.716000 
1 1 1   42   14   12 o   36.520   0.8342   37.430   1.1900   35.620   1.1690 1.804000 1.668000 
1 1 1   42   14   13 o   28.410   1.0690   29.440   1.4900   27.380   1.5330 2.063000 2.138000 
1 1 1   42   14   14 o   11.590   2.3130   13.220   3.0950   9.9530   3.4380 3.264000 4.626000 
1 1 1   42   14   15 o   15.900   1.9220   14.450   2.9510   17.350   2.4640 -2.896000 3.844000 
1 1 1   42   14   16 o   52.030   0.8428   54.060   1.0530   50.000   1.3160 4.054000 1.686000 
1 1 1   42   14   17 o   50.830   0.7472   51.280   1.0670   50.380   1.0460 0.8986000 1.494000 
1 1 1   42   14   18 o   66.690   0.5677   66.470   0.7996   66.910   0.8062 -0.4444000 1.135000 
1 1 1   42   14   19 o   7.5430   2.1630   6.8350   2.9810   8.2510   3.1350 -1.416000 4.326000 
1 1 1   42   14   20 o   29.650   0.9254   29.700   1.3140   29.600   1.3030 0.1003000 1.851000 
1 1 1   42   14   21 f   66.540   0.6258   66.920   0.9319   66.160   0.8356 0.7682000 1.252000 
1 1 1   42   14   22 o   43.650   0.7786   40.510   1.0340   46.800   1.1640 -6.290000 1.557000 
1 1 1   42   14   23 o   10.690   2.5560   8.6460   3.3440   12.740   3.8680 -4.095000 5.113000 
1 1 1   42   14   24 o   26.270   1.1340   26.660   1.5730   25.880   1.6350 0.7842000 2.268000 
1 1 1   42   14   25 o   30.180   0.9654   29.590   1.3410   30.760   1.3890 -1.166000 1.931000 
1 1 1   42   14   26 o   30.600   0.9410   29.400   1.3310   31.790   1.3300 -2.396000 1.882000 
1 1 1   42   14   27 o   16.220   1.7550   17.100   2.2270   15.340   2.7120 1.758000 3.509000 
1 1 1   42   14   28 o   15.870   1.8400   14.050   2.8740   17.690   2.2970 -3.643000 3.679000 
1 1 1   42   14   29 o   9.8240   2.2770   11.100   3.1170   8.5490   3.3190 2.549000 4.553000 
1 1 1   42   14   30 o   12.950   2.3300   14.400   3.3970   11.500   3.1890 2.901000 4.659000 
1 1 1   42   14   31 o   7.7260   2.2210   9.8680   3.5860   5.5840   2.6200 4.284000 4.442000 
1 1 1   42   14   32 o   11.330   2.1320   16.130   3.0540   6.5440   2.9750 9.581000 4.264000 
1 1 1   42   14   33 o   9.8840   2.3810   9.5530   3.5350   10.220   3.1910 -0.6625000 4.762000 
1 1 1   42   14   34 o   15.240   1.8440   16.650   2.4440   13.840   2.7610 2.811000 3.687000 
1 1 1   42   14   35 o   14.370   1.9150   15.570   2.6530   13.180   2.7620 2.389000 3.830000 
1 1 1   42   14   36 o   7.2930   2.1590   8.0560   3.2340   6.5290   2.8620 1.527000 4.318000 
1 1 1   42   14   37 o   8.3360   2.2860   9.0170   3.3420   7.6560   3.1200 1.361000 4.572000 
1 1 1   42   14   38 o   16.780   1.8780   16.130   2.6920   17.440   2.6200 -1.310000 3.757000 
1 1 1   42   14   39 o   10.560   2.3290   10.490   3.3620   10.630   3.2250 -0.1404000 4.658000 
1 1 1   42   14   40 o   15.760   1.8730   14.690   2.8800   16.830   2.3970 -2.147000 3.747000 
1 1 1   42   14   41 o   17.400   1.7120   17.290   2.4950   17.510   2.3460 -0.2174000 3.424000 
1 1 1   42   14   42 o   20.280   1.6670   22.310   2.0420   18.250   2.6350 4.060000 3.333000 
1 1 1   42   15    0 o   45.320   1.0490   45.320   1.0490   45.320   1.0490 0.000000 0.000000 
1 1 1   42   15    1 o   67.380   0.5911   67.750   0.8270   67.020   0.8448 0.7372000 1.182000 
1 1 1   42   15    2 f   43.170   0.7598   43.460   1.0610   42.880   1.0870 0.5814000 1.520000 
1 1 1   42   15    3 o   35.910   0.8846   35.320   1.2660   36.500   1.2360 -1.185000 1.769000 
1 1 1   42   15    4 o   35.620   0.9055   35.770   1.2900   35.470   1.2710 0.3021000 1.811000 
1 1 1   42   15    5 o   85.060   0.5739   85.510   0.8192   84.620   0.8039 0.8911000 1.148000 
1 1 1   42   15    6 o   61.000   0.6198   61.030   0.8917   60.970   0.8611 0.5737000E-01 1.240000 
1 1 1   42   15    7 o   10.050   2.4130   9.9990   3.4380   10.090   3.3870 -0.9482000E-01 4.827000 
1 1 1   42   15    8 o   62.570   0.6137   62.920   0.8742   62.220   0.8615 0.6984000 1.227000 
1 1 1   42   15    9 o   51.490   0.6603   52.220   0.9313   50.770   0.9363 1.452000 1.321000 
1 1 1   42   15   10 f   61.200   0.6137   61.280   0.8768   61.110   0.8590 0.1698000 1.227000 
1 1 1   42   15   11 o   28.090   1.0920   29.450   1.4970   26.740   1.5910 2.704000 2.185000 
1 1 1   42   15   12 o   17.010   1.7510   16.290   2.5630   17.730   2.3870 -1.433000 3.502000 
1 1 1   42   15   13 o   22.450   1.3100   22.250   1.8530   22.640   1.8530 -0.3891000 2.620000 
1 1 1   42   15   14 o   33.700   0.8649   33.230   1.2650   34.170   1.1800 -0.9315000 1.730000 
1 1 1   42   15   15 o   21.800   1.2890   21.800   1.9400   21.810   1.6980 -0.1676000E-01 2.578000 
1 1 1   42   15   16 f   46.520   0.6748   47.190   1.0040   45.860   0.9018 1.326000 1.350000 
1 1 1   42   15   17 o   32.960   0.9380   33.340   1.2830   32.570   1.3690 0.7693000 1.876000 
1 1 1   42   15   18 o   56.050   0.6337   55.640   0.8690   56.460   0.9226 -0.8127000 1.267000 
1 1 1   42   15   19 o   24.740   1.2140   22.170   1.7710   27.320   1.6600 -5.149000 2.428000 
1 1 1   42   15   20 o   19.450   1.8090   18.040   2.1690   20.860   2.8950 -2.818000 3.617000 
1 1 1   42   15   21 o   49.360   0.8173   49.470   0.9500   49.250   1.3300 0.2171000 1.635000 
1 1 1   42   15   22 f   25.930   1.2500   26.470   1.6000   25.380   1.9210 1.090000 2.500000 
1 1 1   42   15   23 o   20.700   1.4370   20.980   1.9490   20.420   2.1130 0.5586000 2.875000 
1 1 1   42   15   24 o   49.350   0.6544   49.740   0.8947   48.970   0.9553 0.7656000 1.309000 
1 1 1   42   15   25 o   34.190   0.9685   33.310   1.4670   35.080   1.2650 -1.767000 1.937000 
1 1 1   42   15   26 o   44.820   0.7992   44.660   1.2310   44.990   1.0190 -0.3329000 1.598000 
1 1 1   42   15   27 o   16.570   2.0260   17.590   3.0420   15.540   2.6770 2.047000 4.052000 
1 1 1   42   15   28 o   20.100   1.6960   20.680   2.4270   19.510   2.3700 1.170000 3.392000 
1 1 1   42   15   29 o   8.9780   2.3570   8.7120   3.3080   9.2440   3.3580 -0.5315000 4.714000 
1 1 1   42   15   30 o   7.7130   2.1300   5.5970   2.6360   9.8280   3.3460 -4.231000 4.260000 
1 1 1   42   15   31 f   17.730   1.6640   21.160   1.9030   14.290   2.7300 6.863000 3.328000 
1 1 1   42   15   32 o   6.7660   2.1200   6.4410   2.9800   7.0910   3.0180 -0.6507000 4.241000 
1 1 1   42   15   33 o   9.9290   2.2860   11.010   3.2890   8.8450   3.1750 2.168000 4.572000 
1 1 1   42   15   34 o   16.700   1.6880   15.700   2.6450   17.700   2.0990 -1.997000 3.377000 
1 1 1   42   15   35 f   16.440   1.7240   16.080   2.6310   16.790   2.2290 -0.7085000 3.448000 
1 1 1   42   15   36 o   30.080   0.9500   29.420   1.4330   30.740   1.2480 -1.318000 1.900000 
1 1 1   42   15   37 o   13.460   2.1920   15.300   2.6290   11.610   3.5090 3.691000 4.384000 
1 1 1   42   15   38 o   13.130   2.1640   13.040   3.2150   13.220   2.8960 -0.1830000 4.327000 
1 1 1   42   15   39 o   15.460   1.8800   13.910   3.0040   17.010   2.2610 -3.099000 3.760000 
1 1 1   42   15   40 o   20.590   1.4030   21.790   1.9170   19.390   2.0490 2.401000 2.806000 
1 1 1   42   15   41 o   15.640   1.9370   14.790   2.9800   16.490   2.4730 -1.692000 3.873000 
1 1 1   42   15   42 o   26.620   3.6850   26.620   3.6850  ?   ?       ?      ? 
1 1 1   42   16    0 o   38.970   1.1730   38.970   1.1730   38.970   1.1730 0.000000 0.000000 
1 1 1   42   16    1 o   45.110   0.7378   44.700   1.0740   45.520   1.0120 -0.8136000 1.476000 
1 1 1   42   16    2 o   24.840   1.2100   25.120   1.7040   24.550   1.7190 0.5675000 2.421000 
1 1 1   42   16    3 o   18.810   1.6800   18.670   2.3820   18.940   2.3710 -0.2694000 3.360000 
1 1 1   42   16    4 o   6.8100   2.1280   7.5160   3.1710   6.1040   2.8380 1.412000 4.255000 
1 1 1   42   16    5 o   54.110   0.6649   53.680   0.9509   54.540   0.9294 -0.8615000 1.330000 
1 1 1   42   16    6 o   39.910   0.7993   39.520   1.1660   40.310   1.0940 -0.7942000 1.599000 
1 1 1   42   16    7 o   19.800   1.6810   16.700   2.7690   22.910   1.9060 -6.209000 3.362000 
1 1 1   42   16    8 o   61.290   0.5842   62.160   0.8580   60.410   0.7931 1.748000 1.168000 
1 1 1   42   16    9 o   74.630   0.6419   75.290   0.8358   73.980   0.9744 1.307000 1.284000 
1 1 1   42   16   10 o   36.360   0.8795   36.690   1.1740   36.020   1.3100 0.6623000 1.759000 
1 1 1   42   16   11 o   29.740   1.0460   29.370   1.4460   30.100   1.5120 -0.7307000 2.092000 
1 1 1   42   16   12 o   8.8120   2.4160   8.7310   3.3570   8.8930   3.4740 -0.1625000 4.831000 
1 1 1   42   16   13 o   31.030   1.0170   31.080   1.4230   30.990   1.4530 0.8550000E-01 2.034000 
1 1 1   42   16   14 o   18.590   1.6230   16.290   2.5430   20.890   2.0160 -4.604000 3.246000 
1 1 1   42   16   15 o   15.180   2.0870   16.940   2.4890   13.420   3.3510 3.526000 4.174000 
1 1 1   42   16   16 o   40.550   0.7762   40.680   1.0380   40.430   1.1550 0.2422000 1.552000 
1 1 1   42   16   17 o   24.360   1.2230   23.230   1.7600   25.500   1.6980 -2.273000 2.446000 
1 1 1   42   16   18 o   39.120   0.9157   36.930   1.4810   41.310   1.0770 -4.375000 1.831000 
1 1 1   42   16   19 o   27.230   1.2630   28.100   1.8720   26.360   1.6960 1.734000 2.526000 
1 1 1   42   16   20 o   14.100   2.4310   15.250   3.3940   12.950   3.4810 2.299000 4.862000 
1 1 1   42   16   21 o   10.480   2.5630   8.8070   3.5740   12.150   3.6750 -3.340000 5.126000 
1 1 1   42   16   22 o   10.680   2.4600   9.1150   3.6760   12.240   3.2690 -3.123000 4.919000 
1 1 1   42   16   23 o   10.600   2.3800   8.7610   3.4000   12.450   3.3300 -3.685000 4.759000 
1 1 1   42   16   24 o   13.970   2.1590   14.890   2.9170   13.060   3.1830 1.835000 4.318000 
1 1 1   42   16   25 o   48.630   0.6957   48.330   0.9964   48.930   0.9712 -0.5988000 1.391000 
1 1 1   42   16   26 o   43.910   0.7528   43.880   1.0520   43.950   1.0770 -0.6650000E-01 1.506000 
1 1 1   42   16   27 o   24.910   1.7080   26.700   2.4830   23.120   2.3460 3.576000 3.416000 
1 1 1   42   16   28 o   32.130   0.9390   30.430   1.4160   33.840   1.2340 -3.405000 1.878000 
1 1 1   42   16   29 o   20.250   1.4740   18.810   2.3070   21.690   1.8340 -2.876000 2.947000 
1 1 1   42   16   30 o   8.6800   2.3700   8.1660   3.3930   9.1930   3.3100 -1.026000 4.740000 
1 1 1   42   16   31 o   22.800   1.3430   23.030   1.7550   22.570   2.0330 0.4569000 2.685000 
1 1 1   42   16   32 o   6.5060   2.0460   6.0560   2.7860   6.9560   2.9970 -0.8996000 4.092000 
1 1 1   42   16   33 o   16.270   1.7100   16.360   2.5060   16.190   2.3290 0.1724000 3.421000 
1 1 1   42   16   34 o   18.070   1.5530   17.010   2.4010   19.130   1.9690 -2.121000 3.105000 
1 1 1   42   16   35 o   19.720   1.5770   18.290   2.3450   21.150   2.1080 -2.854000 3.153000 
1 1 1   42   16   36 o   26.090   1.2010   24.120   1.7510   28.060   1.6450 -3.945000 2.403000 
1 1 1   42   16   37 o   8.8270   2.2980   10.080   3.3400   7.5770   3.1580 2.499000 4.597000 
1 1 1   42   16   38 o   20.990   1.3810   19.890   2.1290   22.100   1.7590 -2.203000 2.762000 
1 1 1   42   16   39 o   22.190   1.2890   23.280   1.7900   21.110   1.8540 2.164000 2.578000 
1 1 1   42   16   40 o   25.650   1.1380   25.670   1.6710   25.620   1.5440 0.5262000E-01 2.275000 
1 1 1   42   16   41 o   13.890   2.1420   15.710   2.8300   12.070   3.2150 3.642000 4.283000 
1 1 1   42   17    0 o   16.760   2.6670   16.760   2.6670   16.760   2.6670 0.000000 0.000000 
1 1 1   42   17    1 o   11.680   2.4920   12.190   3.3850   11.160   3.6600 1.030000 4.985000 
1 1 1   42   17    2 o   57.340   0.7286   59.070   0.9313   55.620   1.1210 3.452000 1.457000 
1 1 1   42   17    3 o   37.310   0.8886   36.990   1.2880   37.640   1.2250 -0.6473000 1.777000 
1 1 1   42   17    4 o   20.730   1.6110   21.310   2.2550   20.150   2.3030 1.164000 3.223000 
1 1 1   42   17    5 o   27.480   1.2290   26.460   1.8290   28.500   1.6430 -2.039000 2.459000 
1 1 1   42   17    6 o   35.860   0.9380   35.930   1.3250   35.790   1.3280 0.1410000 1.876000 
1 1 1   42   17    7 o   48.270   0.7486   48.050   1.0400   48.490   1.0770 -0.4352000 1.497000 
1 1 1   42   17    8 o   38.120   0.9000   37.370   1.2570   38.880   1.2890 -1.510000 1.800000 
1 1 1   42   17    9 o   25.290   1.2450   24.070   1.8010   26.510   1.7190 -2.437000 2.489000 
1 1 1   42   17   10 o   16.050   2.1370   12.990   3.4760   19.120   2.4880 -6.138000 4.275000 
1 1 1   42   17   11 o   41.110   0.8260   41.580   1.1850   40.640   1.1510 0.9377000 1.652000 
1 1 1   42   17   12 o   24.600   1.2830   24.340   1.8350   24.860   1.7940 -0.5138000 2.566000 
1 1 1   42   17   13 o   20.620   1.5980   18.580   2.5410   22.650   1.9390 -4.068000 3.196000 
1 1 1   42   17   14 o   32.080   1.0140   31.570   1.4520   32.580   1.4170 -1.009000 2.029000 
1 1 1   42   17   15 o   15.880   2.0020   16.970   2.6810   14.790   2.9740 2.183000 4.004000 
1 1 1   42   17   16 o   12.620   2.2340   15.450   2.9040   9.7960   3.3970 5.650000 4.469000 
1 1 1   42   17   17 o   28.600   1.0900   27.450   1.5550   29.740   1.5280 -2.293000 2.180000 
1 1 1   42   17   18 o   44.950   0.7602   43.080   1.0920   46.810   1.0580 -3.738000 1.520000 
1 1 1   42   17   19 o   35.790   1.0640   35.340   1.3040   36.230   1.6820 -0.8902000 2.128000 
1 1 1   42   17   20 o   7.9790   2.3000   9.2740   3.4570   6.6850   3.0340 2.589000 4.600000 
1 1 1   42   17   21 o   13.930   2.2360   12.890   3.3350   14.970   2.9810 -2.080000 4.473000 
1 1 1   42   17   22 o   7.3890   2.1890   5.9150   2.7590   8.8640   3.4000 -2.949000 4.378000 
1 1 1   42   17   23 o   47.250   0.7098   46.960   1.0130   47.530   0.9944 -0.5625000 1.420000 
1 1 1   42   17   24 o   13.580   2.2240   13.280   3.2260   13.880   3.0630 -0.6014000 4.448000 
1 1 1   42   17   25 o   43.890   0.7932   43.020   1.1050   44.750   1.1390 -1.729000 1.586000 
1 1 1   42   17   26 o   46.230   1.1030   60.280   1.2310   32.180   1.8310 28.10000 2.206000 
1 1 1   42   17   27 o   30.680   1.0630   31.780   1.5670   29.580   1.4380 2.208000 2.127000 
1 1 1   42   17   28 o   35.850   0.8272   37.260   1.1450   34.450   1.1940 2.805000 1.654000 
1 1 1   42   17   29 o   11.740   2.2970   9.3880   3.6220   14.100   2.8260 -4.714000 4.594000 
1 1 1   42   17   30 o   11.090   2.3520   13.920   3.3060   8.2550   3.3450 5.669000 4.703000 
1 1 1   42   17   31 f   44.630   0.7633   46.010   1.1820   43.240   0.9658 2.764000 1.527000 
1 1 1   42   17   32 o   15.420   1.8270   15.590   2.6050   15.260   2.5620 0.3294000 3.654000 
1 1 1   42   17   33 o   20.460   1.3850   20.750   2.0000   20.170   1.9160 0.5814000 2.770000 
1 1 1   42   17   34 o   11.010   2.0310   7.1150   3.1340   14.910   2.5860 -7.790000 4.063000 
1 1 1   42   17   35 o   25.500   1.3830   29.770   1.6490   21.240   2.2200 8.526000 2.765000 
1 1 1   42   17   36 o   20.560   1.6010   17.660   2.4200   23.460   2.0970 -5.802000 3.202000 
1 1 1   42   17   37 o   6.0640   1.9660   5.6920   2.6710   6.4360   2.8840 -0.7436000 3.931000 
1 1 1   42   17   38 o   28.350   1.0250   28.410   1.4890   28.300   1.4080 0.1122000 2.049000 
1 1 1   42   17   39 o   22.170   1.3020   23.200   1.7880   21.140   1.8920 2.062000 2.603000 
1 1 1   42   17   40 o   27.990   1.0610   28.090   1.5370   27.890   1.4650 0.1973000 2.123000 
1 1 1   42   17   41 o   22.000   2.2960   22.000   2.2960  ?   ?       ?      ? 
1 1 1   42   18    0 o   9.3570   3.6130   9.3570   3.6130   9.3570   3.6130 0.000000 0.000000 
1 1 1   42   18    1 o   48.160   0.7439   47.890   1.0550   48.420   1.0490 -0.5295000 1.488000 
1 1 1   42   18    2 o   91.740   0.6034   91.840   0.8479   91.640   0.8587 0.2047000 1.207000 
1 1 1   42   18    3 o   70.710   0.6270   70.460   0.8832   70.960   0.8901 -0.5036000 1.254000 
1 1 1   42   18    4 o   30.390   1.0860   28.960   1.5650   31.820   1.5060 -2.866000 2.172000 
1 1 1   42   18    5 o   33.060   1.0750   31.850   1.5880   34.260   1.4500 -2.408000 2.151000 
1 1 1   42   18    6 o   24.660   1.3860   23.130   2.0870   26.180   1.8260 -3.057000 2.773000 
1 1 1   42   18    7 o   38.900   0.9200   38.650   1.3280   39.150   1.2740 -0.4947000 1.840000 
1 1 1   42   18    8 o   22.030   1.5590   23.700   2.0130   20.370   2.3800 3.337000 3.117000 
1 1 1   42   18    9 o   11.080   2.5550   9.1880   3.7140   12.980   3.5110 -3.787000 5.111000 
1 1 1   42   18   10 f   12.340   2.5110   12.710   3.6270   11.970   3.4740 0.7382000 5.023000 
1 1 1   42   18   11 o   49.630   0.7288   49.200   1.0270   50.060   1.0350 -0.8531000 1.458000 
1 1 1   42   18   12 o   60.780   0.6537   60.360   0.9284   61.200   0.9206 -0.8454000 1.307000 
1 1 1   42   18   13 o   17.090   1.9290   14.000   3.1960   20.190   2.1610 -6.193000 3.858000 
1 1 1   42   18   14 o   48.350   0.7162   49.080   1.0250   47.620   1.0010 1.462000 1.432000 
1 1 1   42   18   15 o   35.520   0.9213   36.220   1.3080   34.810   1.2970 1.412000 1.843000 
1 1 1   42   18   16 o   33.020   0.9901   33.760   1.3660   32.270   1.4330 1.491000 1.980000 
1 1 1   42   18   17 o   7.4430   2.1930   9.4620   3.5130   5.4240   2.6240 4.038000 4.385000 
1 1 1   42   18   18 o   50.960   0.6802   49.650   0.9932   52.280   0.9297 -2.630000 1.360000 
1 1 1   42   18   19 o   42.340   0.7895   40.540   1.1600   44.130   1.0720 -3.593000 1.579000 
1 1 1   42   18   20 o   16.010   1.9370   16.820   2.6170   15.210   2.8570 1.607000 3.874000 
1 1 1   42   18   21 o   20.020   1.5250   19.990   2.1880   20.050   2.1250 -0.6185000E-01 3.050000 
1 1 1   42   18   22 o   11.880   2.3740   11.970   3.3760   11.790   3.3380 0.1786000 4.747000 
1 1 1   42   18   23 o   66.000   0.5976   65.250   0.8491   66.750   0.8411 -1.505000 1.195000 
1 1 1   42   18   24 o   8.3910   2.3020   10.190   3.5320   6.5950   2.9540 3.591000 4.605000 
1 1 1   42   18   25 o   33.270   0.9420   30.930   1.4480   35.620   1.2050 -4.684000 1.884000 
1 1 1   42   18   26 o   27.320   1.0940   27.990   1.4870   26.640   1.6040 1.354000 2.187000 
1 1 1   42   18   27 o   32.650   0.9111   32.330   1.3380   32.960   1.2370 -0.6294000 1.822000 
1 1 1   42   18   28 o   8.0810   2.0630   5.2050   2.5230   10.960   3.2640 -5.751000 4.126000 
1 1 1   42   18   29 o   19.360   1.7360   17.060   2.9370   21.670   1.8510 -4.609000 3.471000 
1 1 1   42   18   30 o   6.7720   2.0840   6.2120   2.8270   7.3320   3.0630 -1.119000 4.168000 
1 1 1   42   18   31 o   51.460   0.6337   50.500   0.9228   52.410   0.8687 -1.904000 1.267000 
1 1 1   42   18   32 o   23.560   1.1690   24.090   1.6790   23.030   1.6280 1.054000 2.338000 
1 1 1   42   18   33 o   16.920   1.7270   19.550   2.0870   14.290   2.7520 5.252000 3.454000 
1 1 1   42   18   34 o   14.880   1.9150   14.540   2.9220   15.220   2.4760 -0.6760000 3.830000 
1 1 1   42   18   35 o   19.960   1.4570   18.190   2.2900   21.720   1.8010 -3.523000 2.913000 
1 1 1   42   18   36 o   7.4910   2.1640   5.9850   2.7890   8.9970   3.3100 -3.012000 4.328000 
1 1 1   42   18   37 o   10.260   2.1840   12.700   3.0760   7.8220   3.1010 4.882000 4.368000 
1 1 1   42   18   38 o   11.410   2.2910   12.650   3.2050   10.170   3.2740 2.480000 4.582000 
1 1 1   42   18   39 o   10.980   2.2600   8.6600   3.3390   13.300   3.0460 -4.645000 4.520000 
1 1 1   42   18   40 o   25.390   1.1840   25.830   1.6600   24.960   1.6890 0.8784000 2.369000 
1 1 1   42   19    0 o   68.220   0.8906   68.220   0.8906   68.220   0.8906 0.000000 0.000000 
1 1 1   42   19    1 o   40.280   0.8984   37.760   1.3420   42.800   1.1940 -5.039000 1.797000 
1 1 1   42   19    2 o   59.070   0.6945   59.440   0.9559   58.700   1.0080 0.7452000 1.389000 
1 1 1   42   19    3 o   44.830   0.8101   44.520   1.1450   45.130   1.1460 -0.6048000 1.620000 
1 1 1   42   19    4 o   55.130   0.7051   55.200   1.0270   55.060   0.9664 0.1307000 1.410000 
1 1 1   42   19    5 o   47.380   0.7559   47.980   1.0780   46.780   1.0590 1.209000 1.512000 
1 1 1   42   19    6 o   42.810   0.8392   42.760   1.2270   42.860   1.1450 -0.1036000 1.678000 
1 1 1   42   19    7 o   22.110   1.4810   22.160   2.0780   22.060   2.1100 0.9555000E-01 2.961000 
1 1 1   42   19    8 o   40.580   0.8667   41.630   1.2180   39.540   1.2330 2.092000 1.733000 
1 1 1   42   19    9 o   44.510   0.7733   44.610   1.0990   44.420   1.0880 0.1887000 1.547000 
1 1 1   42   19   10 o   49.370   0.7398   47.560   1.0800   51.190   1.0120 -3.626000 1.480000 
1 1 1   42   19   11 o   26.040   1.2580   26.410   1.8490   25.670   1.7060 0.7445000 2.516000 
1 1 1   42   19   12 o   54.840   0.6655   55.820   0.9229   53.860   0.9592 1.962000 1.331000 
1 1 1   42   19   13 o   13.460   2.2910   15.380   2.9450   11.550   3.5100 3.827000 4.582000 
1 1 1   42   19   14 o   49.260   0.7430   48.350   1.0880   50.170   1.0130 -1.821000 1.486000 
1 1 1   42   19   15 f   37.090   0.9075   35.610   1.3790   38.560   1.1790 -2.950000 1.815000 
1 1 1   42   19   16 o   40.840   0.8471   41.290   1.1240   40.400   1.2680 0.8923000 1.694000 
1 1 1   42   19   17 o   24.900   1.2470   22.700   1.9140   27.100   1.5980 -4.397000 2.493000 
1 1 1   42   19   18 o   38.420   0.8879   38.370   1.3070   38.470   1.2020 -0.1007000 1.776000 
1 1 1   42   19   19 o   57.400   0.6248   57.720   0.8775   57.080   0.8898 0.6449000 1.250000 
1 1 1   42   19   20 o   18.100   1.7280   18.530   2.3610   17.660   2.5240 0.8699000 3.456000 
1 1 1   42   19   21 o   28.060   1.0920   27.960   1.5610   28.160   1.5280 -0.2089000 2.184000 
1 1 1   42   19   22 o   26.040   1.1920   25.520   1.7150   26.560   1.6560 -1.041000 2.384000 
1 1 1   42   19   23 o   50.220   0.6595   50.740   0.9244   49.690   0.9408 1.058000 1.319000 
1 1 1   42   19   24 o   12.210   2.3500   9.0010   3.4910   15.410   3.1480 -6.408000 4.701000 
1 1 1   42   19   25 o   29.590   1.0210   29.020   1.5510   30.170   1.3270 -1.156000 2.042000 
1 1 1   42   19   26 o   38.900   0.8102   38.460   1.1750   39.340   1.1160 -0.8821000 1.620000 
1 1 1   42   19   27 o   34.900   0.8606   34.440   1.2420   35.360   1.1920 -0.9245000 1.721000 
1 1 1   42   19   28 f   7.2650   2.1530   7.0880   3.0450   7.4430   3.0460 -0.3550000 4.307000 
1 1 1   42   19   29 o   29.330   0.9772   30.010   1.3910   28.650   1.3720 1.364000 1.954000 
1 1 1   42   19   30 o   13.480   2.1150   11.790   3.3070   15.170   2.6370 -3.379000 4.230000 
1 1 1   42   19   31 o   35.200   0.8594   34.880   1.2440   35.530   1.1860 -0.6480000 1.719000 
1 1 1   42   19   32 o   9.2350   2.3190   9.0490   3.2930   9.4220   3.2650 -0.3735000 4.637000 
1 1 1   42   19   33 o   8.5850   2.1840   6.2320   2.8370   10.940   3.3210 -4.706000 4.368000 
1 1 1   42   19   34 o   7.0420   2.1510   6.5370   3.0370   7.5470   3.0480 -1.010000 4.302000 
1 1 1   42   19   35 o   19.560   1.6410   18.750   2.6560   20.370   1.9280 -1.614000 3.282000 
1 1 1   42   19   36 o   13.710   2.0760   13.110   2.9900   14.310   2.8800 -1.199000 4.152000 
1 1 1   42   19   37 o   8.7670   2.2740   9.9560   3.3510   7.5780   3.0750 2.378000 4.548000 
1 1 1   42   19   38 o   8.2800   2.1760   6.3830   2.8930   10.180   3.2510 -3.793000 4.352000 
1 1 1   42   19   39 o   6.9320   2.1590   6.9690   3.0720   6.8950   3.0340 0.7314000E-01 4.318000 
1 1 1   42   20    0 o   59.090   0.9371   59.090   0.9371   59.090   0.9371 0.000000 0.000000 
1 1 1   42   20    1 o   48.590   0.7574   49.360   1.0690   47.810   1.0730 1.549000 1.515000 
1 1 1   42   20    2 o   36.770   0.9869   36.260   1.4130   37.290   1.3780 -1.028000 1.974000 
1 1 1   42   20    3 o   60.490   0.6656   60.280   0.9387   60.700   0.9440 -0.4226000 1.331000 
1 1 1   42   20    4 f   29.090   1.1570   28.350   1.6920   29.830   1.5790 -1.486000 2.314000 
1 1 1   42   20    5 o   10.850   2.5490   11.470   3.6200   10.230   3.5910 1.246000 5.099000 
1 1 1   42   20    6 o   19.100   1.6950   20.280   2.2580   17.920   2.5300 2.363000 3.391000 
1 1 1   42   20    7 o   29.920   1.1090   29.930   1.5540   29.910   1.5830 0.2409000E-01 2.218000 
1 1 1   42   20    8 o   16.200   2.0140   13.630   3.2230   18.760   2.4150 -5.132000 4.028000 
1 1 1   42   20    9 o   38.040   0.8898   37.830   1.2500   38.260   1.2670 -0.4255000 1.780000 
1 1 1   42   20   10 o   46.760   0.7569   47.590   1.0690   45.920   1.0720 1.669000 1.514000 
1 1 1   42   20   11 o   34.950   0.9595   35.600   1.3470   34.310   1.3670 1.293000 1.919000 
1 1 1   42   20   12 o   27.940   1.1570   29.780   1.5730   26.100   1.6960 3.683000 2.313000 
1 1 1   42   20   13 o   22.470   1.4260   23.390   2.0140   21.550   2.0190 1.844000 2.852000 
1 1 1   42   20   14 o   32.050   1.0050   31.780   1.4270   32.330   1.4160 -0.5486000 2.010000 
1 1 1   42   20   15 o   46.310   0.8470   46.910   1.2170   45.720   1.1780 1.190000 1.694000 
1 1 1   42   20   16 o   27.100   1.1870   26.800   1.7560   27.400   1.5970 -0.6005000 2.374000 
1 1 1   42   20   17 o   39.980   0.8124   41.110   1.1350   38.850   1.1630 2.251000 1.625000 
1 1 1   42   20   18 o   30.090   1.0420   31.860   1.3970   28.310   1.5460 3.553000 2.083000 
1 1 1   42   20   19 o   60.150   0.6200   59.830   0.8783   60.470   0.8754 -0.6333000 1.240000 
1 1 1   42   20   20 o   18.300   1.5940   19.040   2.2030   17.570   2.3050 1.471000 3.188000 
1 1 1   42   20   21 o   14.160   2.1020   16.520   2.6330   11.800   3.2760 4.726000 4.203000 
1 1 1   42   20   22 o   13.960   2.1190   15.390   2.8190   12.540   3.1660 2.851000 4.239000 
1 1 1   42   20   23 o   19.040   1.8440   19.150   2.6080   18.940   2.6070 0.2037000 3.688000 
1 1 1   42   20   24 o   6.7080   2.0820   4.6130   2.3060   8.8030   3.4670 -4.189000 4.164000 
1 1 1   42   20   25 o   45.120   0.7273   43.670   1.0600   46.560   0.9956 -2.888000 1.455000 
1 1 1   42   20   26 o   18.610   1.5640   17.820   2.2980   19.390   2.1220 -1.566000 3.128000 
1 1 1   42   20   27 o   14.090   2.0720   13.920   3.0500   14.260   2.8050 -0.3399000 4.144000 
1 1 1   42   20   28 o   18.500   1.6220   19.710   2.3490   17.290   2.2360 2.420000 3.243000 
1 1 1   42   20   29 o   18.790   1.4960   17.080   2.3080   20.500   1.9030 -3.422000 2.991000 
1 1 1   42   20   30 o   19.410   1.4630   18.530   2.1940   20.290   1.9370 -1.763000 2.927000 
1 1 1   42   20   31 o   20.320   1.3890   21.580   1.8910   19.050   2.0360 2.527000 2.778000 
1 1 1   42   20   32 o   8.3810   2.2750   7.6400   3.1250   9.1230   3.3070 -1.483000 4.550000 
1 1 1   42   20   33 o   28.370   1.0180   28.060   1.4490   28.670   1.4300 -0.6108000 2.036000 
1 1 1   42   20   34 o   26.060   1.0550   24.400   1.6290   27.730   1.3410 -3.332000 2.110000 
1 1 1   42   20   35 o   13.350   2.0450   12.880   2.9690   13.810   2.8120 -0.9252000 4.089000 
1 1 1   42   20   36 f   20.430   1.4060   20.910   1.9740   19.940   2.0040 0.9714000 2.813000 
1 1 1   42   20   37 o   7.6740   2.2170   8.4360   3.2920   6.9130   2.9710 1.523000 4.435000 
1 1 1   42   20   38 o   13.900   2.0870   17.160   2.6030   10.640   3.2640 6.522000 4.174000 
1 1 1   42   20   39 f   10.410   2.2650   7.9070   3.2940   12.920   3.1100 -5.012000 4.530000 
1 1 1   42   21    0 o   8.6700   3.5400   8.6700   3.5400   8.6700   3.5400 0.000000 0.000000 
1 1 1   42   21    1 o   44.000   0.8174   44.120   1.1510   43.870   1.1610 0.2544000 1.635000 
1 1 1   42   21    2 o   19.470   1.7160   18.870   2.5230   20.070   2.3260 -1.199000 3.432000 
1 1 1   42   21    3 o   31.040   1.1040   31.100   1.5930   30.980   1.5300 0.1135000 2.209000 
1 1 1   42   21    4 o   13.900   2.3130   12.760   3.3780   15.040   3.1600 -2.281000 4.626000 
1 1 1   42   21    5 o   49.850   0.7294   49.530   1.0340   50.160   1.0290 -0.6305000 1.459000 
1 1 1   42   21    6 o   9.1500   2.4250   7.7570   3.2800   10.540   3.5730 -2.786000 4.850000 
1 1 1   42   21    7 o   32.320   1.0110   31.310   1.4840   33.330   1.3730 -2.025000 2.021000 
1 1 1   42   21    8 o   14.090   2.2700   15.010   2.9540   13.170   3.4470 1.832000 4.540000 
1 1 1   42   21    9 o   35.700   0.9190   36.290   1.2710   35.110   1.3270 1.185000 1.838000 
1 1 1   42   21   10 o   38.330   0.8704   38.420   1.2050   38.250   1.2570 0.1749000 1.741000 
1 1 1   42   21   11 f   29.140   1.1410   29.070   1.6460   29.200   1.5820 -0.1326000 2.283000 
1 1 1   42   21   12 o   19.670   1.6050   20.250   2.2200   19.100   2.3200 1.148000 3.211000 
1 1 1   42   21   13 o   23.750   1.4850   26.190   1.7160   21.300   2.4250 4.893000 2.970000 
1 1 1   42   21   14 o   42.980   0.7900   42.240   1.1460   43.730   1.0870 -1.491000 1.580000 
1 1 1   42   21   15 o   46.360   0.7850   46.530   1.0490   46.190   1.1680 0.3397000 1.570000 
1 1 1   42   21   16 o   53.520   0.6627   54.160   0.9738   52.890   0.8990 1.276000 1.325000 
1 1 1   42   21   17 o   26.470   1.1770   25.440   1.7690   27.510   1.5530 -2.068000 2.354000 
1 1 1   42   21   18 o   34.830   0.8739   35.800   1.2230   33.870   1.2480 1.923000 1.748000 
1 1 1   42   21   19 o   37.180   0.8454   38.100   1.1760   36.260   1.2150 1.834000 1.691000 
1 1 1   42   21   20 o   19.740   1.4850   19.620   2.0980   19.860   2.1030 -0.2426000 2.970000 
1 1 1   42   21   21 o   21.780   1.3800   23.390   1.7790   20.170   2.1100 3.216000 2.760000 
1 1 1   42   21   22 o   25.340   1.8200   19.930   2.9800   30.740   2.0910 -10.81000 3.641000 
1 1 1   42   21   23 o   14.080   2.0930   13.840   2.9680   14.310   2.9500 -0.4722000 4.185000 
1 1 1   42   21   24 o   11.670   2.2770   13.340   3.1130   10.010   3.3240 3.324000 4.554000 
1 1 1   42   21   25 o   19.950   1.4630   19.820   2.1030   20.080   2.0350 -0.2603000 2.926000 
1 1 1   42   21   26 o   22.770   1.2570   21.730   1.9210   23.810   1.6230 -2.078000 2.514000 
1 1 1   42   21   27 o   23.360   1.3920   23.030   2.1030   23.680   1.8240 -0.6538000 2.784000 
1 1 1   42   21   28 o   20.380   1.3440   18.790   2.0340   21.970   1.7580 -3.187000 2.689000 
1 1 1   42   21   29 o   14.570   1.9070   12.760   3.0080   16.380   2.3450 -3.617000 3.814000 
1 1 1   42   21   30 o   29.760   0.9402   30.430   1.3010   29.100   1.3580 1.327000 1.880000 
1 1 1   42   21   31 o   8.5980   2.3520   9.3760   3.3380   7.8200   3.3150 1.556000 4.705000 
1 1 1   42   21   32 o   13.080   2.3130   13.150   3.1080   13.020   3.4260 0.1349000 4.625000 
1 1 1   42   21   33 o   23.310   1.3160   24.430   1.8120   22.190   1.9080 2.242000 2.631000 
1 1 1   42   21   34 o   20.790   1.3330   22.610   1.7730   18.970   1.9920 3.637000 2.666000 
1 1 1   42   21   35 o   17.240   1.6620   18.530   2.2290   15.940   2.4670 2.596000 3.325000 
1 1 1   42   21   36 o   14.240   2.0010   15.950   2.5840   12.530   3.0550 3.418000 4.001000 
1 1 1   42   21   37 o   9.6780   2.1830   7.0670   3.0930   12.290   3.0820 -5.222000 4.367000 
1 1 1   42   21   38 o   21.780   1.3900   23.370   1.8620   20.190   2.0650 3.182000 2.780000 
1 1 1   42   22    0 o   5.8620   2.8050   5.8620   2.8050   5.8620   2.8050 0.000000 0.000000 
1 1 1   42   22    1 o   21.360   1.5310   20.310   2.3440   22.410   1.9710 -2.102000 3.062000 
1 1 1   42   22    2 f   26.180   1.2210   27.630   1.6630   24.730   1.7870 2.900000 2.441000 
1 1 1   42   22    3 o   24.480   1.3770   24.670   1.9540   24.300   1.9400 0.3726000 2.753000 
1 1 1   42   22    4 o   20.290   1.6270   20.160   2.1940   20.420   2.4030 -0.2666000 3.254000 
1 1 1   42   22    5 o   55.230   0.6716   55.540   0.9441   54.930   0.9554 0.6144000 1.343000 
1 1 1   42   22    6 o   35.230   0.9611   34.350   1.3530   36.100   1.3650 -1.753000 1.922000 
1 1 1   42   22    7 o   31.970   0.9980   31.980   1.4210   31.960   1.4020 0.2062000E-01 1.996000 
1 1 1   42   22    8 o   7.9590   2.2920   6.1920   2.8790   9.7260   3.5670 -3.535000 4.583000 
1 1 1   42   22    9 o   42.310   0.7963   41.280   1.1600   43.340   1.0910 -2.063000 1.593000 
1 1 1   42   22   10 o   32.240   1.0280   33.970   1.3060   30.500   1.5870 3.472000 2.055000 
1 1 1   42   22   11 o   39.760   0.9966   39.540   1.4010   39.980   1.4170 -0.4454000 1.993000 
1 1 1   42   22   12 o   30.490   1.0530   30.250   1.5280   30.740   1.4490 -0.4894000 2.106000 
1 1 1   42   22   13 o   10.720   2.4540   9.3430   3.4590   12.090   3.4810 -2.750000 4.908000 
1 1 1   42   22   14 o   50.560   0.7029   50.900   1.0050   50.220   0.9826 0.6852000 1.406000 
1 1 1   42   22   15 o   48.800   0.6811   49.200   0.9885   48.390   0.9371 0.8041000 1.362000 
1 1 1   42   22   16 f   50.370   0.6934   50.290   0.9871   50.450   0.9742 -0.1550000 1.387000 
1 1 1   42   22   17 o   22.650   1.3390   22.920   1.9350   22.380   1.8500 0.5334000 2.677000 
1 1 1   42   22   18 o   20.720   1.4050   23.280   1.6990   18.160   2.2380 5.112000 2.810000 
1 1 1   42   22   19 o   16.120   1.9140   18.280   2.1840   13.960   3.1450 4.322000 3.828000 
1 1 1   42   22   20 o   42.370   0.7885   40.720   1.0840   44.020   1.1450 -3.308000 1.577000 
1 1 1   42   22   21 o   29.390   1.3960   23.750   2.4300   35.030   1.3750 -11.28000 2.791000 
1 1 1   42   22   22 o   5.8920   1.9440   5.0890   2.4730   6.6960   3.0010 -1.607000 3.889000 
1 1 1   42   22   23 o   48.500   0.6564   48.560   0.9102   48.440   0.9461 0.1213000 1.313000 
1 1 1   42   22   24 o   36.260   0.8187   37.400   1.1530   35.120   1.1620 2.276000 1.637000 
1 1 1   42   22   25 o   12.360   2.2200   10.560   3.4210   14.150   2.8300 -3.594000 4.440000 
1 1 1   42   22   26 o   30.500   1.1080   31.370   1.5920   29.630   1.5400 1.741000 2.215000 
1 1 1   42   22   27 o   19.780   1.6450   20.660   2.3100   18.900   2.3420 1.760000 3.290000 
1 1 1   42   22   28 o   9.3380   2.2560   10.900   3.2060   7.7760   3.1740 3.125000 4.512000 
1 1 1   42   22   29 o   14.210   1.9560   15.530   2.4890   12.900   3.0190 2.624000 3.912000 
1 1 1   42   22   30 o   28.920   1.1080   30.820   1.6060   27.010   1.5290 3.808000 2.217000 
1 1 1   42   22   31 o   11.210   2.3530   12.320   3.3510   10.110   3.3040 2.215000 4.706000 
1 1 1   42   22   32 o   14.460   2.0510   12.120   3.2860   16.800   2.4540 -4.676000 4.101000 
1 1 1   42   22   33 o   5.9060   1.9520   6.1060   2.8420   5.7070   2.6770 0.3995000 3.904000 
1 1 1   42   22   34 o   8.8520   2.1740   11.160   3.2720   6.5480   2.8650 4.608000 4.349000 
1 1 1   42   22   35 o   8.7770   2.2250   7.3380   3.1140   10.220   3.1780 -2.877000 4.449000 
1 1 1   42   22   36 o   18.040   1.6180   17.700   2.3540   18.370   2.2210 -0.6674000 3.236000 
1 1 1   42   22   37 o   7.6880   2.2310   6.9770   3.0680   8.3990   3.2400 -1.422000 4.462000 
1 1 1   42   23    0 o   24.420   1.9690   24.420   1.9690   24.420   1.9690 0.000000 0.000000 
1 1 1   42   23    1 f   46.300   0.7716   46.150   1.1000   46.460   1.0820 -0.3106000 1.543000 
1 1 1   42   23    2 f   25.750   1.2210   25.920   1.7560   25.580   1.6960 0.3394000 2.441000 
1 1 1   42   23    3 o   15.110   2.2210   15.770   3.0470   14.440   3.2320 1.329000 4.442000 
1 1 1   42   23    4 o   38.910   0.9017   38.820   1.2620   39.000   1.2880 -0.1833000 1.803000 
1 1 1   42   23    5 o   19.390   1.6270   19.130   2.2820   19.660   2.3210 -0.5223000 3.255000 
1 1 1   42   23    6 o   53.030   0.7164   52.760   1.0030   53.310   1.0230 -0.5587000 1.433000 
1 1 1   42   23    7 o   33.480   1.0560   34.860   1.3320   32.100   1.6390 2.762000 2.112000 
1 1 1   42   23    8 o   42.000   0.8491   44.340   1.0880   39.650   1.3040 4.691000 1.698000 
1 1 1   42   23    9 o   27.420   1.1700   25.530   1.7490   29.320   1.5540 -3.787000 2.340000 
1 1 1   42   23   10 o   60.100   0.6427   60.260   0.8804   59.940   0.9367 0.3218000 1.285000 
1 1 1   42   23   11 o   23.230   1.3590   24.820   1.8060   21.650   2.0310 3.172000 2.718000 
1 1 1   42   23   12 o   49.580   0.7172   49.770   1.0280   49.390   1.0010 0.3804000 1.434000 
1 1 1   42   23   13 o   7.9520   2.2770   9.4910   3.4730   6.4120   2.9470 3.078000 4.555000 
1 1 1   42   23   14 o   47.800   0.7327   48.340   1.0450   47.270   1.0280 1.075000 1.465000 
1 1 1   42   23   15 o   27.640   1.0860   26.910   1.6050   28.380   1.4640 -1.462000 2.172000 
1 1 1   42   23   16 o   47.960   0.7004   48.360   0.9868   47.570   0.9943 0.7889000 1.401000 
1 1 1   42   23   17 o   12.350   2.2380   10.300   3.4410   14.400   2.8630 -4.104000 4.477000 
1 1 1   42   23   18 o   13.780   2.1080   13.410   3.0310   14.150   2.9310 -0.7416000 4.216000 
1 1 1   42   23   19 o   16.610   1.8240   15.360   2.6140   17.860   2.5450 -2.507000 3.649000 
1 1 1   42   23   20 o   37.170   0.8318   38.110   1.1740   36.220   1.1780 1.898000 1.664000 
1 1 1   42   23   21 o   13.520   2.0870   11.060   3.3810   15.980   2.4490 -4.921000 4.175000 
1 1 1   42   23   22 o   22.210   1.3330   22.040   1.9080   22.380   1.8630 -0.3394000 2.667000 
1 1 1   42   23   23 o   31.340   0.9135   31.980   1.2460   30.700   1.3360 1.277000 1.827000 
1 1 1   42   23   24 o   11.200   2.2060   9.2860   3.2160   13.120   3.0200 -3.834000 4.411000 
1 1 1   42   23   25 o   7.9220   2.2400   8.4600   3.2870   7.3830   3.0440 1.077000 4.480000 
1 1 1   42   23   26 o   17.480   1.7060   13.890   2.8940   21.060   1.8060 -7.175000 3.411000 
1 1 1   42   23   27 o   12.060   2.2060   10.710   3.2910   13.410   2.9380 -2.704000 4.412000 
1 1 1   42   23   28 o   11.050   2.2460   12.180   3.0930   9.9270   3.2560 2.252000 4.491000 
1 1 1   42   23   29 o   7.6610   2.0510   5.2600   2.5220   10.060   3.2350 -4.801000 4.102000 
1 1 1   42   23   30 o   9.6780   2.3740   9.3400   3.3310   10.020   3.3850 -0.6779000 4.749000 
1 1 1   42   23   31 o   4.8190   1.6810   4.5740   2.2750   5.0640   2.4740 -0.4902000 3.362000 
1 1 1   42   23   32 o   7.3330   2.1900   7.7370   3.2170   6.9280   2.9720 0.8091000 4.380000 
1 1 1   42   23   33 o   10.770   2.2370   13.090   3.1270   8.4570   3.2000 4.632000 4.474000 
1 1 1   42   23   34 f   13.150   2.1260   14.640   2.8600   11.660   3.1470 2.980000 4.252000 
1 1 1   42   23   35 o   25.370   1.1610   23.180   1.7960   27.560   1.4730 -4.380000 2.323000 
1 1 1   42   23   36 o   21.250   1.4340   22.960   1.9150   19.550   2.1340 3.417000 2.868000 
1 1 1   42   23   37 o   20.270   1.4640   20.640   2.0660   19.900   2.0760 0.7430000 2.929000 
1 1 1   42   24    0 o   36.540   1.3600   36.540   1.3600   36.540   1.3600 0.000000 0.000000 
1 1 1   42   24    1 o   28.810   1.2450   28.990   1.6280   28.640   1.8830 0.3549000 2.489000 
1 1 1   42   24    2 o   21.750   1.7500   22.390   2.4070   21.100   2.5410 1.291000 3.500000 
1 1 1   42   24    3 o   18.520   1.7760   18.210   2.6140   18.840   2.4050 -0.6219000 3.552000 
1 1 1   42   24    4 o   43.620   0.7933   42.330   1.1000   44.920   1.1430 -2.590000 1.587000 
1 1 1   42   24    5 o   17.420   1.9270   20.410   2.2120   14.430   3.1570 5.980000 3.855000 
1 1 1   42   24    6 o   32.890   1.0310   32.260   1.4380   33.530   1.4780 -1.272000 2.062000 
1 1 1   42   24    7 o   23.300   1.3470   24.070   1.8000   22.530   2.0030 1.543000 2.693000 
1 1 1   42   24    8 o   53.470   0.6863   53.370   0.9586   53.570   0.9825 -0.2037000 1.373000 
1 1 1   42   24    9 o   8.0400   2.3310   8.6970   3.3990   7.3830   3.1900 1.314000 4.661000 
1 1 1   42   24   10 o   47.830   0.7279   46.760   1.0130   48.910   1.0460 -2.155000 1.456000 
1 1 1   42   24   11 o   31.460   0.9998   31.450   1.4340   31.480   1.3940 -0.2234000E-01 2.000000 
1 1 1   42   24   12 o   30.420   1.0460   31.240   1.4490   29.600   1.5110 1.636000 2.093000 
1 1 1   42   24   13 o   30.050   1.0630   32.220   1.4000   27.870   1.5990 4.345000 2.125000 
1 1 1   42   24   14 o   27.050   1.1330   28.190   1.6520   25.910   1.5530 2.279000 2.267000 
1 1 1   42   24   15 o   24.470   1.1980   23.540   1.7710   25.410   1.6140 -1.874000 2.396000 
1 1 1   42   24   16 o   26.980   1.1220   28.120   1.5270   25.840   1.6430 2.285000 2.243000 
1 1 1   42   24   17 o   38.370   0.8732   38.490   1.1650   38.240   1.3010 0.2458000 1.746000 
1 1 1   42   24   18 o   36.100   1.0000   38.250   1.1180   33.950   1.6580 4.301000 2.000000 
1 1 1   42   24   19 o   21.700   1.6270   21.560   2.2770   21.850   2.3260 -0.2929000 3.255000 
1 1 1   42   24   20 o   27.950   1.0340   27.450   1.5220   28.440   1.3980 -0.9904000 2.067000 
1 1 1   42   24   21 o   25.640   1.0990   26.300   1.6040   24.970   1.5020 1.329000 2.197000 
1 1 1   42   24   22 o   12.980   2.1270   10.250   3.4320   15.720   2.5120 -5.468000 4.253000 
1 1 1   42   24   23 o   23.580   1.2140   25.270   1.6100   21.890   1.8170 3.377000 2.427000 
1 1 1   42   24   24 o   7.4380   2.2530   7.4720   3.1440   7.4050   3.2280 0.6666000E-01 4.506000 
1 1 1   42   24   25 o   6.4310   2.0320   6.4460   2.9010   6.4170   2.8450 0.2880000E-01 4.063000 
1 1 1   42   24   26 o   12.150   2.1890   11.840   3.2630   12.460   2.9180 -0.6228000 4.377000 
1 1 1   42   24   27 f   10.310   2.3310   10.500   3.3180   10.120   3.2740 0.3732000 4.662000 
1 1 1   42   24   28 o   26.960   1.0530   26.430   1.5860   27.480   1.3860 -1.042000 2.107000 
1 1 1   42   24   29 o   13.980   2.2850   16.350   3.2680   11.610   3.1940 4.744000 4.570000 
1 1 1   42   24   30 o   10.260   2.5360   11.080   3.7820   9.4470   3.3790 1.632000 5.071000 
1 1 1   42   24   31 o   15.290   1.9260   13.260   3.0220   17.320   2.3870 -4.057000 3.851000 
1 1 1   42   24   32 o   10.610   2.1870   8.7680   3.2890   12.460   2.8820 -3.694000 4.373000 
1 1 1   42   24   33 o   14.610   1.9390   13.970   2.9680   15.240   2.4960 -1.270000 3.878000 
1 1 1   42   24   34 o   10.430   2.3600   10.490   3.3990   10.380   3.2750 0.1087000 4.720000 
1 1 1   42   24   35 o   23.090   1.2900   23.550   1.8400   22.620   1.8090 0.9272000 2.580000 
1 1 1   42   24   36 o   20.680   1.4680   19.460   2.1940   21.910   1.9510 -2.453000 2.936000 
1 1 1   42   25    0 o   7.7420   3.2990   7.7420   3.2990   7.7420   3.2990 0.000000 0.000000 
1 1 1   42   25    1 o   53.080   0.6881   53.260   0.9805   52.900   0.9657 0.3662000 1.376000 
1 1 1   42   25    2 o   26.060   1.2300   25.500   1.8140   26.620   1.6610 -1.125000 2.460000 
1 1 1   42   25    3 o   35.120   0.9394   35.810   1.3140   34.430   1.3430 1.378000 1.879000 
1 1 1   42   25    4 o   10.430   2.4540   11.600   3.4270   9.2570   3.5120 2.339000 4.907000 
1 1 1   42   25    5 o   24.030   1.3190   23.540   1.9020   24.530   1.8280 -0.9806000 2.638000 
1 1 1   42   25    6 o   22.910   1.3780   22.280   1.9860   23.530   1.9110 -1.251000 2.756000 
1 1 1   42   25    7 o   28.210   1.1050   27.270   1.6360   29.150   1.4870 -1.876000 2.211000 
1 1 1   42   25    8 o   32.210   0.9758   31.590   1.3930   32.840   1.3670 -1.255000 1.952000 
1 1 1   42   25    9 o   10.370   2.4200   11.370   3.4370   9.3800   3.4080 1.986000 4.840000 
1 1 1   42   25   10 o   15.270   2.0480   16.430   2.6160   14.110   3.1520 2.312000 4.097000 
1 1 1   42   25   11 o   59.200   0.6278   58.590   0.8963   59.810   0.8794 -1.226000 1.256000 
1 1 1   42   25   12 o   10.460   2.4530   11.740   3.4480   9.1800   3.4900 2.559000 4.906000 
1 1 1   42   25   13 o   30.340   1.0460   29.070   1.5690   31.600   1.3850 -2.525000 2.093000 
1 1 1   42   25   14 o   9.7930   2.3090   8.0600   3.3250   11.530   3.2030 -3.465000 4.617000 
1 1 1   42   25   15 o   38.380   0.8824   36.880   1.2570   39.870   1.2390 -2.997000 1.765000 
1 1 1   42   25   16 o   12.760   2.2320   9.9900   3.4730   15.530   2.8040 -5.544000 4.463000 
1 1 1   42   25   17 o   5.6240   1.9130   5.8690   2.7830   5.3790   2.6250 0.4893000 3.826000 
1 1 1   42   25   18 o   8.6340   2.3940   8.8700   3.5020   8.3970   3.2650 0.4732000 4.788000 
1 1 1   42   25   19 o   17.960   1.6390   18.180   2.2470   17.740   2.3860 0.4428000 3.278000 
1 1 1   42   25   20 o   13.160   2.0940   11.040   3.2850   15.280   2.5980 -4.240000 4.188000 
1 1 1   42   25   21 o   21.130   1.3590   20.940   2.0420   21.320   1.7940 -0.3713000 2.718000 
1 1 1   42   25   22 o   15.010   2.0480   14.540   3.1680   15.490   2.5980 -0.9471000 4.097000 
1 1 1   42   25   23 o   6.9080   2.1190   6.6810   2.9480   7.1350   3.0450 -0.4533000 4.238000 
1 1 1   42   25   24 o   7.6040   2.1170   8.8380   3.1320   6.3700   2.8490 2.469000 4.234000 
1 1 1   42   25   25 o   10.550   2.3130   10.840   3.3090   10.260   3.2320 0.5781000 4.625000 
1 1 1   42   25   26 o   30.900   0.9451   31.150   1.4030   30.650   1.2670 0.4991000 1.890000 
1 1 1   42   25   27 o   24.720   1.1520   25.530   1.6350   23.900   1.6240 1.628000 2.305000 
1 1 1   42   25   28 o   12.590   2.3150   16.780   3.1830   8.4060   3.3610 8.369000 4.629000 
1 1 1   42   25   29 o   13.300   1.9890   8.8400   3.3070   17.760   2.2090 -8.924000 3.977000 
1 1 1   42   25   30 o   20.050   1.4710   16.470   2.4220   23.630   1.6700 -7.164000 2.942000 
1 1 1   42   25   31 o   8.9070   2.2360   10.920   3.3070   6.8910   3.0090 4.033000 4.472000 
1 1 1   42   25   32 o   20.360   1.3600   19.320   2.0600   21.400   1.7780 -2.080000 2.721000 
1 1 1   42   25   33 o   10.960   2.3320   10.660   3.4460   11.250   3.1430 -0.5837000 4.664000 
1 1 1   42   25   34 o   12.830   2.2130   12.570   3.2100   13.090   3.0480 -0.5208000 4.426000 
1 1 1   42   25   35 o   7.0530   2.2020   7.3350   3.2210   6.7710   3.0020 0.5640000 4.404000 
1 1 1   42   26    0 o   16.010   2.7340   16.010   2.7340   16.010   2.7340 0.000000 0.000000 
1 1 1   42   26    1 o   62.870   0.6380   62.660   0.9238   63.090   0.8803 -0.4298000 1.276000 
1 1 1   42   26    2 o   37.470   0.9315   37.670   1.3170   37.280   1.3180 0.3892000 1.863000 
1 1 1   42   26    3 o   38.870   0.8549   39.240   1.1970   38.490   1.2210 0.7504000 1.710000 
1 1 1   42   26    4 o   9.6480   2.4500   9.3400   3.4810   9.9560   3.4500 -0.6163000 4.901000 
1 1 1   42   26    5 o   9.3200   2.4310   8.1980   3.3620   10.440   3.5120 -2.244000 4.862000 
1 1 1   42   26    6 o   8.0740   2.3330   7.4970   3.1950   8.6520   3.4000 -1.155000 4.666000 
1 1 1   42   26    7 o   14.390   2.2070   16.840   2.7100   11.940   3.4840 4.901000 4.413000 
1 1 1   42   26    8 o   12.790   2.2780   10.700   3.4320   14.890   2.9960 -4.189000 4.556000 
1 1 1   42   26    9 o   36.380   0.8925   36.310   1.2720   36.440   1.2520 -0.1338000 1.785000 
1 1 1   42   26   10 o   12.640   2.3430   12.730   3.3100   12.540   3.3190 0.1936000 4.687000 
1 1 1   42   26   11 o   64.190   0.6004   64.420   0.8542   63.970   0.8439 0.4573000 1.201000 
1 1 1   42   26   12 o   17.310   1.8310   19.650   2.2800   14.970   2.8670 4.684000 3.663000 
1 1 1   42   26   13 o   14.830   1.9780   21.740   2.2420   7.9160   3.2590 13.83000 3.955000 
1 1 1   42   26   14 o   14.580   2.3460   10.320   3.9900   18.830   2.4680 -8.506000 4.692000 
1 1 1   42   26   15 o   32.290   1.0090   31.360   1.4390   33.220   1.4150 -1.858000 2.018000 
1 1 1   42   26   16 o   12.990   2.4210   12.720   3.2920   13.270   3.5510 -0.5519000 4.842000 
1 1 1   42   26   17 o   22.470   1.2930   21.700   1.8860   23.240   1.7680 -1.535000 2.585000 
1 1 1   42   26   18 o   14.670   1.9700   17.000   2.3770   12.330   3.1410 4.661000 3.939000 
1 1 1   42   26   19 o   21.870   1.2740   22.770   1.7190   20.970   1.8810 1.800000 2.548000 
1 1 1   42   26   20 o   36.150   0.8439   40.060   1.1550   32.240   1.2310 7.818000 1.688000 
1 1 1   42   26   21 o   7.6990   2.2210   6.0480   2.8370   9.3500   3.4180 -3.301000 4.442000 
1 1 1   42   26   22 o   12.300   2.0670   15.060   2.6080   9.5360   3.2060 5.525000 4.133000 
1 1 1   42   26   23 o   11.730   2.1770   12.400   3.0730   11.060   3.0850 1.333000 4.354000 
1 1 1   42   26   24 o   16.180   1.6280   15.090   2.4800   17.270   2.1100 -2.183000 3.256000 
1 1 1   42   26   25 o   13.570   2.0710   14.150   2.8550   12.990   3.0020 1.168000 4.143000 
1 1 1   42   26   26 o   41.060   0.7427   40.960   1.0810   41.160   1.0190 -0.2012000 1.485000 
1 1 1   42   26   27 o   26.110   1.2740   25.960   2.0210   26.260   1.5510 -0.2996000 2.547000 
1 1 1   42   26   28 o   19.540   1.8150   18.500   2.9100   20.590   2.1710 -2.090000 3.631000 
1 1 1   42   26   29 o   16.010   1.7930   16.690   2.4910   15.340   2.5790 1.347000 3.586000 
1 1 1   42   26   30 o   16.280   1.7520   16.630   2.4520   15.930   2.5040 0.7073000 3.505000 
1 1 1   42   26   31 o   7.0240   2.1250   6.1430   2.8190   7.9060   3.1790 -1.762000 4.250000 
1 1 1   42   26   32 o   10.810   2.3160   11.860   3.2120   9.7700   3.3380 2.086000 4.632000 
1 1 1   42   26   33 o   8.1650   2.3310   9.1890   3.5370   7.1420   3.0370 2.047000 4.662000 
1 1 1   42   26   34 o   7.9930   2.3250   8.7960   3.4890   7.1900   3.0740 1.606000 4.650000 
1 1 1   42   27    0 f   31.410   1.4290   31.410   1.4290   31.410   1.4290 0.000000 0.000000 
1 1 1   42   27    1 o   43.700   0.7843   43.430   1.1290   43.970   1.0890 -0.5437000 1.569000 
1 1 1   42   27    2 o   54.890   0.6769   54.090   0.9571   55.690   0.9574 -1.597000 1.354000 
1 1 1   42   27    3 o   37.400   0.8785   36.620   1.2630   38.170   1.2220 -1.553000 1.757000 
1 1 1   42   27    4 o   47.360   0.7407   48.000   1.0390   46.720   1.0560 1.281000 1.481000 
1 1 1   42   27    5 o   24.860   1.2600   24.610   1.7740   25.100   1.7900 -0.4875000 2.520000 
1 1 1   42   27    6 o   37.130   0.8725   37.330   1.2810   36.930   1.1850 0.4004000 1.745000 
1 1 1   42   27    7 o   13.480   2.2760   15.560   2.9610   11.410   3.4580 4.152000 4.552000 
1 1 1   42   27    8 o   7.0350   2.1790   6.6240   3.0220   7.4470   3.1410 -0.8223000 4.359000 
1 1 1   42   27    9 o   60.260   0.6393   60.150   0.9143   60.380   0.8939 -0.2279000 1.279000 
1 1 1   42   27   10 o   5.8490   1.9420   5.3970   2.6170   6.3000   2.8710 -0.9023000 3.885000 
1 1 1   42   27   11 o   42.890   0.8729   43.110   1.1860   42.670   1.2810 0.4413000 1.746000 
1 1 1   42   27   12 o   44.160   0.7731   44.230   1.0620   44.080   1.1240 0.1471000 1.546000 
1 1 1   42   27   13 o   20.160   1.5330   21.080   2.0700   19.250   2.2620 1.829000 3.067000 
1 1 1   42   27   14 o   6.7230   2.1270   6.1860   2.8560   7.2590   3.1520 -1.073000 4.253000 
1 1 1   42   27   15 o   12.750   2.2590   13.400   3.2100   12.090   3.1780 1.302000 4.517000 
1 1 1   42   27   16 o   12.370   2.1670   10.960   3.3160   13.780   2.7910 -2.821000 4.334000 
1 1 1   42   27   17 o   8.5620   2.3670   7.6230   3.1430   9.5010   3.5410 -1.878000 4.735000 
1 1 1   42   27   18 o   7.8640   2.2570   7.7470   3.1730   7.9810   3.2120 -0.2338000 4.515000 
1 1 1   42   27   19 o   33.640   1.1450   40.380   1.5730   26.910   1.6640 13.47000 2.290000 
1 1 1   42   27   20 o   18.060   1.8680   21.250   1.8560   14.860   3.2420 6.393000 3.736000 
1 1 1   42   27   21 o   8.9110   2.1630   10.800   3.0990   7.0230   3.0180 3.775000 4.326000 
1 1 1   42   27   22 o   17.980   1.5340   18.880   2.1230   17.090   2.2160 1.790000 3.069000 
1 1 1   42   27   23 o   31.410   0.9004   32.370   1.2390   30.460   1.3070 1.903000 1.801000 
1 1 1   42   27   24 o   7.8590   2.1710   6.1720   2.8470   9.5450   3.2780 -3.372000 4.342000 
1 1 1   42   27   25 o   7.0370   2.1220   7.3870   3.0780   6.6870   2.9220 0.7005000 4.244000 
1 1 1   42   27   26 o   27.480   1.0790   25.160   1.6810   29.810   1.3530 -4.652000 2.158000 
1 1 1   42   27   27 o   20.090   1.5020   17.460   2.4270   22.720   1.7690 -5.264000 3.004000 
1 1 1   42   27   28 o   29.490   0.9861   30.680   1.3410   28.300   1.4460 2.380000 1.972000 
1 1 1   42   27   29 o   12.340   2.1430   10.350   3.2820   14.330   2.7560 -3.981000 4.286000 
1 1 1   42   27   30 o   11.840   2.3970   12.060   3.6490   11.620   3.1090 0.4456000 4.794000 
1 1 1   42   27   31 o   18.610   1.6500   18.160   2.5640   19.050   2.0760 -0.8937000 3.299000 
1 1 1   42   27   32 o   7.7900   2.2830   7.4860   3.2320   8.0930   3.2250 -0.6070000 4.566000 
1 1 1   42   27   33 o   6.9120   2.0980   7.7500   3.1170   6.0750   2.8100 1.675000 4.197000 
1 1 1   42   28    0 o   8.8020   3.5010   8.8020   3.5010   8.8020   3.5010 0.000000 0.000000 
1 1 1   42   28    1 o   5.8520   1.9450   6.8480   3.0600   4.8550   2.4000 1.993000 3.889000 
1 1 1   42   28    2 o   48.390   0.7011   48.430   1.0100   48.340   0.9725 0.9224000E-01 1.402000 
1 1 1   42   28    3 o   14.800   2.1760   15.220   3.0120   14.390   3.1400 0.8300000 4.351000 
1 1 1   42   28    4 o   53.850   0.6755   53.380   0.9580   54.320   0.9524 -0.9415000 1.351000 
1 1 1   42   28    5 o   17.020   1.8700   18.140   2.5420   15.910   2.7430 2.235000 3.740000 
1 1 1   42   28    6 o   47.130   0.7403   46.800   1.0440   47.450   1.0490 -0.6508000 1.481000 
1 1 1   42   28    7 o   31.170   1.0750   32.210   1.3160   30.130   1.7000 2.074000 2.150000 
1 1 1   42   28    8 o   19.420   1.8640   15.640   3.1930   23.210   1.9260 -7.573000 3.728000 
1 1 1   42   28    9 o   45.910   0.7186   45.970   1.0110   45.850   1.0220 0.1253000 1.437000 
1 1 1   42   28   10 f   7.8870   2.1990   9.7660   3.3760   6.0070   2.8170 3.760000 4.397000 
1 1 1   42   28   11 o   14.550   2.1820   13.630   3.2770   15.460   2.8820 -1.831000 4.364000 
1 1 1   42   28   12 o   42.060   0.7587   41.730   1.0850   42.400   1.0610 -0.6676000 1.517000 
1 1 1   42   28   13 o   26.450   1.1240   25.440   1.6630   27.450   1.5140 -2.009000 2.249000 
1 1 1   42   28   14 o   8.2060   2.2790   6.8850   3.0320   9.5280   3.4040 -2.642000 4.558000 
1 1 1   42   28   15 o   40.320   0.8722   40.020   1.3000   40.630   1.1630 -0.6107000 1.744000 
1 1 1   42   28   16 o   25.060   1.1130   25.860   1.5560   24.260   1.5910 1.602000 2.225000 
1 1 1   42   28   17 o   16.710   2.2430   21.030   2.2500   12.390   3.8810 8.639000 4.486000 
1 1 1   42   28   18 o   23.870   1.3490   26.740   1.5750   21.000   2.1910 5.740000 2.698000 
1 1 1   42   28   19 o   9.5640   2.1910   12.070   3.1670   7.0560   3.0300 5.016000 4.383000 
1 1 1   42   28   20 o   10.600   2.2610   11.400   3.1510   9.8070   3.2450 1.594000 4.523000 
1 1 1   42   28   21 o   10.720   2.0130   14.380   2.6780   7.0700   3.0050 7.305000 4.025000 
1 1 1   42   28   22 o   10.760   2.2110   8.4990   3.2300   13.020   3.0200 -4.516000 4.422000 
1 1 1   42   28   23 o   34.730   0.8382   35.210   1.1870   34.250   1.1840 0.9589000 1.676000 
1 1 1   42   28   24 o   17.820   1.6960   15.220   2.7110   20.420   2.0410 -5.193000 3.393000 
1 1 1   42   28   25 o   4.9880   1.7170   4.4050   2.1840   5.5710   2.6490 -1.165000 3.434000 
1 1 1   42   28   26 o   36.370   0.8662   34.210   1.2040   38.520   1.2460 -4.314000 1.732000 
1 1 1   42   28   27 o   14.160   2.0930   17.840   2.5640   10.480   3.3100 7.353000 4.187000 
1 1 1   42   28   28 o   27.360   1.0960   27.960   1.6080   26.770   1.4910 1.182000 2.193000 
1 1 1   42   28   29 f   12.970   2.3680   12.680   3.5680   13.270   3.1150 -0.5891000 4.736000 
1 1 1   42   28   30 o   22.580   1.2090   22.830   1.6640   22.340   1.7530 0.4892000 2.417000 
1 1 1   42   28   31 o   29.470   0.9564   29.290   1.3840   29.650   1.3210 -0.3622000 1.913000 
1 1 1   42   28   32 o   13.140   2.1010   10.350   3.2960   15.930   2.6060 -5.574000 4.201000 
1 1 1   42   29    0 o   9.8820   3.4150   9.8820   3.4150   9.8820   3.4150 0.000000 0.000000 
1 1 1   42   29    1 f   12.980   2.1010   8.4880   3.3610   17.480   2.5220 -8.988000 4.202000 
1 1 1   42   29    2 o   21.210   1.4760   19.860   2.1990   22.570   1.9690 -2.714000 2.952000 
1 1 1   42   29    3 o   11.400   2.3820   12.480   3.3590   10.330   3.3790 2.148000 4.764000 
1 1 1   42   29    4 o   28.810   1.0930   27.880   1.6340   29.750   1.4530 -1.866000 2.187000 
1 1 1   42   29    5 o   10.030   2.1500   6.4140   2.9330   13.650   3.1450 -7.236000 4.301000 
1 1 1   42   29    6 o   48.010   0.6977   47.930   1.0050   48.090   0.9678 -0.1637000 1.395000 
1 1 1   42   29    7 o   56.640   0.6358   56.950   0.8980   56.320   0.9003 0.6353000 1.272000 
1 1 1   42   29    8 o   12.030   2.3040   10.290   3.4370   13.770   3.0700 -3.480000 4.608000 
1 1 1   42   29    9 o   24.920   1.1760   24.170   1.7380   25.660   1.5860 -1.492000 2.353000 
1 1 1   42   29   10 o   8.4640   2.2740   10.180   3.3970   6.7520   3.0250 3.423000 4.549000 
1 1 1   42   29   11 f   19.660   1.4930   20.550   1.9140   18.770   2.2930 1.779000 2.987000 
1 1 1   42   29   12 o   5.3460   1.8210   4.5980   2.2870   6.0950   2.8330 -1.497000 3.641000 
1 1 1   42   29   13 o   5.3890   2.5760  ?   ?    5.3890   2.5760      ?      ? 
1 1 1   42   29   14 o   11.890   2.4580   16.630   3.6580   7.1610   3.2830 9.465000 4.915000 
1 1 1   42   29   15 o   22.930   1.6000   23.590   1.7840   22.270   2.6570 1.318000 3.200000 
1 1 1   42   29   16 o   19.580   1.5860   17.080   2.4120   22.080   2.0600 -5.006000 3.172000 
1 1 1   42   29   17 o   6.5810   2.0450   7.4790   3.1150   5.6840   2.6500 1.795000 4.090000 
1 1 1   42   29   18 o   18.170   1.5380   16.700   2.3860   19.650   1.9410 -2.953000 3.076000 
1 1 1   42   29   19 f   10.270   2.2690   11.180   3.0970   9.3530   3.3170 1.831000 4.538000 
1 1 1   42   29   20 o   20.050   1.3640   20.250   1.9610   19.860   1.8970 0.3896000 2.729000 
1 1 1   42   29   21 o   27.020   1.0650   25.860   1.6120   28.190   1.3920 -2.327000 2.130000 
1 1 1   42   29   22 f   6.8930   2.0830   8.1660   3.2260   5.6200   2.6360 2.546000 4.166000 
1 1 1   42   29   23 o   48.010   0.8887   42.230   1.2510   53.800   1.2630 -11.58000 1.777000 
1 1 1   42   29   24 o   7.4090   2.2110   8.1750   3.3070   6.6420   2.9370 1.533000 4.423000 
1 1 1   42   29   25 o   10.090   2.4710   10.280   3.4220   9.9080   3.5640 0.3715000 4.941000 
1 1 1   42   29   26 o   20.760   1.3750   20.750   2.0780   20.760   1.8000 -0.1181000E-01 2.749000 
1 1 1   42   29   27 o   11.600   2.1060   8.4320   3.1860   14.770   2.7530 -6.334000 4.211000 
1 1 1   42   29   28 o   15.310   1.9070   15.890   2.5050   14.730   2.8770 1.161000 3.815000 
1 1 1   42   29   29 o   13.260   2.0910   11.570   3.2040   14.950   2.6880 -3.380000 4.182000 
1 1 1   42   29   30 o   15.360   1.8400   16.100   2.4420   14.620   2.7540 1.481000 3.680000 
1 1 1   42   29   31 o   16.250   1.8660   18.420   2.2210   14.080   3.0000 4.343000 3.733000 
1 1 1   42   30    0 o   17.150   2.4930   17.150   2.4930   17.150   2.4930 0.000000 0.000000 
1 1 1   42   30    1 o   11.860   2.3210   12.260   3.2900   11.460   3.2750 0.7957000 4.642000 
1 1 1   42   30    2 o   20.680   1.3840   20.380   1.9840   20.980   1.9310 -0.6047000 2.769000 
1 1 1   42   30    3 o   12.060   2.3100   11.090   3.3040   13.040   3.2280 -1.948000 4.619000 
1 1 1   42   30    4 o   25.900   1.1180   26.100   1.5270   25.700   1.6330 0.4006000 2.236000 
1 1 1   42   30    5 o   10.630   2.2520   8.2150   3.2830   13.050   3.0850 -4.839000 4.505000 
1 1 1   42   30    6 o   32.180   0.9261   32.830   1.2690   31.530   1.3490 1.299000 1.852000 
1 1 1   42   30    7 o   33.510   0.8906   33.200   1.2970   33.810   1.2210 -0.6086000 1.781000 
1 1 1   42   30    8 o   16.180   1.8600   13.900   2.9910   18.450   2.2120 -4.548000 3.720000 
1 1 1   42   30    9 o   9.2310   2.2120   6.2010   2.9390   12.260   3.3080 -6.061000 4.425000 
1 1 1   42   30   10 o   5.0810   1.7460   4.6980   2.3270   5.4630   2.6050 -0.7645000 3.493000 
1 1 1   42   30   11 o   14.660   2.3860   10.340   4.1410   18.980   2.3720 -8.637000 4.773000 
1 1 1   42   30   12 o   28.280   1.2450   25.320   2.0250   31.250   1.4490 -5.932000 2.490000 
1 1 1   42   30   13 o   33.600   0.9806   31.000   1.5320   36.200   1.2250 -5.200000 1.961000 
1 1 1   42   30   14 o   9.3500   2.3300   10.650   3.3440   8.0470   3.2450 2.607000 4.660000 
1 1 1   42   30   15 f   6.9330   2.0670   8.4420   3.2440   5.4240   2.5630 3.018000 4.134000 
1 1 1   42   30   16 o   32.520   0.9335   31.290   1.2770   33.750   1.3620 -2.462000 1.867000 
1 1 1   42   30   17 o   18.800   1.5610   16.230   2.4630   21.380   1.9180 -5.147000 3.122000 
1 1 1   42   30   18 o   15.200   1.9210   14.080   2.8830   16.330   2.5390 -2.256000 3.841000 
1 1 1   42   30   19 o   16.460   1.8320   17.220   2.4150   15.710   2.7550 1.503000 3.664000 
1 1 1   42   30   20 o   7.0840   2.2030   8.3990   3.4620   5.7700   2.7270 2.629000 4.407000 
1 1 1   42   30   21 o   40.340   0.9536   36.130   1.3680   44.550   1.3290 -8.423000 1.907000 
1 1 1   42   30   22 o   19.500   1.7540   20.180   2.2860   18.820   2.6620 1.364000 3.509000 
1 1 1   42   30   23 o   28.100   1.0600   27.730   1.4030   28.470   1.5910 -0.7467000 2.121000 
1 1 1   42   30   24 f   8.9020   2.2880   9.8200   3.2590   7.9830   3.2130 1.838000 4.577000 
1 1 1   42   30   25 o   11.930   2.1760   10.780   3.1680   13.090   2.9840 -2.309000 4.352000 
1 1 1   42   30   26 o   19.150   1.4140   19.620   1.9060   18.670   2.0900 0.9512000 2.829000 
1 1 1   42   30   27 o   9.7920   2.2790   9.3610   3.1880   10.220   3.2580 -0.8614000 4.558000 
1 1 1   42   30   28 o   27.590   1.0110   28.340   1.3720   26.830   1.4850 1.507000 2.022000 
1 1 1   42   30   29 o   8.1750   2.2690   7.2030   3.0430   9.1480   3.3670 -1.945000 4.538000 
1 1 1   42   30   30 o   13.570   2.1670   11.580   3.4630   15.560   2.6050 -3.983000 4.333000 
1 1 1   42   31    0 o   16.940   2.4190   16.940   2.4190   16.940   2.4190 0.000000 0.000000 
1 1 1   42   31    1 o   5.6870   1.8950   6.0520   2.7860   5.3230   2.5700 0.7291000 3.791000 
1 1 1   42   31    2 o   42.250   0.7766   41.270   1.0260   43.240   1.1660 -1.975000 1.553000 
1 1 1   42   31    3 o   5.2140   1.7770   5.1790   2.5050   5.2490   2.5220 -0.7029000E-01 3.555000 
1 1 1   42   31    4 o   23.370   1.2430   23.350   1.7480   23.390   1.7660 -0.3136000E-01 2.485000 
1 1 1   42   31    5 o   8.5800   2.3000   6.8710   3.0760   10.290   3.4210 -3.418000 4.601000 
1 1 1   42   31    6 o   26.470   1.2770   24.880   2.0990   28.070   1.4540 -3.184000 2.553000 
1 1 1   42   31    7 o   10.060   2.3140   7.4300   3.3650   12.690   3.1760 -5.265000 4.627000 
1 1 1   42   31    8 o   30.070   1.1980   30.690   1.5530   29.450   1.8230 1.234000 2.395000 
1 1 1   42   31    9 o   36.570   1.0650   41.240   1.4200   31.900   1.5870 9.341000 2.129000 
1 1 1   42   31   10 o   11.690   2.3640   9.7370   3.6050   13.650   3.0610 -3.913000 4.729000 
1 1 1   42   31   11 o   19.600   1.7640   21.350   2.2110   17.860   2.7480 3.484000 3.527000 
1 1 1   42   31   12 o   35.250   0.8709   34.870   1.2700   35.620   1.1920 -0.7536000 1.742000 
1 1 1   42   31   13 o   33.400   0.9331   34.090   1.3340   32.710   1.3050 1.384000 1.866000 
1 1 1   42   31   14 o   19.460   1.4460   19.870   1.9470   19.040   2.1380 0.8255000 2.892000 
1 1 1   42   31   15 o   24.650   1.1330   24.140   1.6320   25.150   1.5710 -1.007000 2.266000 
1 1 1   42   31   16 o   17.550   1.7640   17.040   2.7180   18.060   2.2500 -1.025000 3.528000 
1 1 1   42   31   17 o   27.940   1.1590   28.910   1.7490   26.970   1.5220 1.939000 2.319000 
1 1 1   42   31   18 o   14.700   2.2880   14.930   3.2800   14.460   3.1920 0.4701000 4.577000 
1 1 1   42   31   19 o   28.220   1.2800   23.330   1.8180   33.110   1.8020 -9.787000 2.560000 
1 1 1   42   31   20 o   15.090   2.0640   14.280   2.8940   15.900   2.9450 -1.622000 4.129000 
1 1 1   42   31   21 o   26.660   1.0660   27.650   1.4600   25.670   1.5530 1.984000 2.132000 
1 1 1   42   31   22 o   26.340   1.0300   23.450   1.5850   29.230   1.3170 -5.780000 2.060000 
1 1 1   42   31   23 o   20.030   1.3650   20.290   1.8800   19.760   1.9800 0.5227000 2.730000 
1 1 1   42   31   24 o   13.030   2.0370   11.960   3.0970   14.110   2.6450 -2.149000 4.073000 
1 1 1   42   31   25 o   7.3510   2.1590   7.9700   3.1640   6.7320   2.9370 1.238000 4.317000 
1 1 1   42   31   26 o   23.300   1.1290   23.380   1.5650   23.220   1.6280 0.1624000 2.259000 
1 1 1   42   31   27 o   8.3780   2.2020   8.5710   3.1890   8.1860   3.0390 0.3853000 4.405000 
1 1 1   42   31   28 o   10.610   2.2330   11.300   3.2390   9.9180   3.0730 1.382000 4.465000 
1 1 1   42   32    0 o   33.160   1.4400   33.160   1.4400   33.160   1.4400 0.000000 0.000000 
1 1 1   42   32    1 o   43.170   0.8637   41.860   1.2690   44.480   1.1720 -2.623000 1.727000 
1 1 1   42   32    2 o   59.100   0.8333   51.120   1.3590   67.070   0.9652 -15.95000 1.667000 
1 1 1   42   32    3 o   18.920   1.7270   17.190   2.7900   20.650   2.0380 -3.453000 3.455000 
1 1 1   42   32    4 o   13.620   2.0270   10.370   3.2900   16.870   2.3700 -6.496000 4.055000 
1 1 1   42   32    5 f   5.2100   1.7740   4.8190   2.3760   5.6010   2.6340 -0.7824000 3.547000 
1 1 1   42   32    6 o   17.930   1.6420   17.490   2.4690   18.370   2.1650 -0.8812000 3.284000 
1 1 1   42   32    7 f   26.450   1.0580   27.460   1.5030   25.450   1.4890 2.011000 2.115000 
1 1 1   42   32    8 o   23.880   1.1290   22.750   1.6450   25.000   1.5470 -2.249000 2.258000 
1 1 1   42   32    9 o   7.4790   2.1770   7.0720   3.0030   7.8870   3.1530 -0.8154000 4.354000 
1 1 1   42   32   10 o   11.140   2.2630   11.330   3.1370   10.950   3.2610 0.3778000 4.525000 
1 1 1   42   32   11 o   21.140   1.4370   20.800   2.1950   21.480   1.8560 -0.6803000 2.874000 
1 1 1   42   32   12 o   11.650   2.4040   11.950   3.5180   11.360   3.2770 0.5890000 4.808000 
1 1 1   42   32   13 o   12.010   2.0360   14.900   2.4190   9.1280   3.2760 5.774000 4.072000 
1 1 1   42   32   14 o   32.500   0.9082   33.140   1.1990   31.860   1.3640 1.276000 1.816000 
1 1 1   42   32   15 o   26.710   1.0780   26.200   1.5290   27.230   1.5210 -1.030000 2.157000 
1 1 1   42   32   16 o   18.350   1.6270   21.760   1.7570   14.930   2.7380 6.836000 3.253000 
1 1 1   42   32   17 o   27.610   1.2430   24.680   1.8700   30.550   1.6390 -5.867000 2.487000 
1 1 1   42   32   18 o   15.550   2.2890   16.360   2.8280   14.750   3.6000 1.606000 4.578000 
1 1 1   42   32   19 o   8.0960   2.2780   6.2720   2.8800   9.9190   3.5290 -3.647000 4.555000 
1 1 1   42   32   20 o   13.340   2.3910   12.770   3.2610   13.910   3.4980 -1.146000 4.782000 
1 1 1   42   32   21 o   18.820   1.4210   20.660   1.8420   16.990   2.1630 3.669000 2.841000 
1 1 1   42   32   22 o   11.430   2.1030   12.270   3.0540   10.600   2.8930 1.667000 4.207000 
1 1 1   42   32   23 o   8.1330   2.1220   9.2180   3.1420   7.0470   2.8530 2.171000 4.244000 
1 1 1   42   32   24 o   7.0580   2.0500   8.5010   3.1910   5.6150   2.5730 2.886000 4.100000 
1 1 1   42   32   25 o   16.110   1.4660   16.770   2.0670   15.440   2.0800 1.329000 2.933000 
1 1 1   42   32   26 o   15.520   1.7360   15.490   2.4530   15.550   2.4570 -0.6086000E-01 3.472000 
1 1 1   42   32   27 o   10.090   2.2810   9.7770   3.2660   10.400   3.1860 -0.6233000 4.563000 
1 1 1   42   33    0 o   9.8800   3.2810   9.8800   3.2810   9.8800   3.2810 0.000000 0.000000 
1 1 1   42   33    1 o   18.260   1.5660   19.610   1.9780   16.920   2.4280 2.691000 3.132000 
1 1 1   42   33    2 o   45.520   0.6917   46.070   0.9953   44.970   0.9608 1.107000 1.383000 
1 1 1   42   33    3 o   10.780   2.4390   10.500   3.6950   11.050   3.1830 -0.5549000 4.877000 
1 1 1   42   33    4 o   22.310   1.2110   22.160   1.7300   22.460   1.6950 -0.3042000 2.422000 
1 1 1   42   33    5 o   12.250   2.1400   12.270   2.9930   12.240   3.0610 0.2982000E-01 4.281000 
1 1 1   42   33    6 o   21.230   1.3350   22.810   1.6380   19.640   2.1100 3.166000 2.671000 
1 1 1   42   33    7 o   36.610   0.7992   37.960   1.0750   35.250   1.1830 2.710000 1.598000 
1 1 1   42   33    8 o   21.660   1.2730   22.370   1.6860   20.950   1.9080 1.417000 2.546000 
1 1 1   42   33    9 o   21.050   1.3690   20.070   2.0070   22.030   1.8630 -1.961000 2.738000 
1 1 1   42   33   10 o   7.2880   2.1410   7.3020   3.0180   7.2740   3.0370 0.2740000E-01 4.282000 
1 1 1   42   33   11 o   14.260   1.9160   13.880   2.8270   14.640   2.5870 -0.7645000 3.832000 
1 1 1   42   33   12 o   10.640   2.2150   11.210   3.0390   10.080   3.2240 1.128000 4.431000 
1 1 1   42   33   13 o   8.8890   2.2430   9.9950   3.3390   7.7830   2.9950 2.212000 4.485000 
1 1 1   42   33   14 o   36.260   0.9259   38.180   1.2630   34.330   1.3540 3.849000 1.852000 
1 1 1   42   33   15 f   30.680   0.9323   29.860   1.3550   31.500   1.2810 -1.637000 1.865000 
1 1 1   42   33   16 o   7.6700   2.0040   5.3100   2.5300   10.030   3.1080 -4.720000 4.008000 
1 1 1   42   33   17 o   10.860   2.1920   11.780   3.0400   9.9430   3.1590 1.836000 4.384000 
1 1 1   42   33   18 o   6.0180   1.9820   5.8680   2.7570   6.1680   2.8490 -0.3000000 3.965000 
1 1 1   42   33   19 o   21.410   1.3200   21.630   1.8570   21.190   1.8770 0.4367000 2.640000 
1 1 1   42   33   20 o   6.3140   1.9980   6.6880   2.9110   5.9410   2.7360 0.7470000 3.995000 
1 1 1   42   33   21 o   11.280   2.1210   10.430   3.1510   12.130   2.8400 -1.705000 4.242000 
1 1 1   42   33   22 o   7.5650   2.1170   6.4060   2.7810   8.7230   3.1920 -2.317000 4.233000 
1 1 1   42   33   23 o   15.490   1.7260   12.920   2.8530   18.060   1.9430 -5.140000 3.451000 
1 1 1   42   33   24 f   7.6880   2.0990   9.1990   3.1410   6.1770   2.7830 3.022000 4.197000 
1 1 1   42   33   25 f   10.170   2.1490   11.560   2.9820   8.7750   3.0960 2.781000 4.299000 
1 1 1   42   34    0 o   9.0020   3.3680   9.0020   3.3680   9.0020   3.3680 0.000000 0.000000 
1 1 1   42   34    1 o   12.560   2.1470   13.240   2.8920   11.870   3.1740 1.365000 4.294000 
1 1 1   42   34    2 o   16.210   1.6780   18.090   2.1020   14.330   2.6150 3.760000 3.355000 
1 1 1   42   34    3 o   20.060   1.3720   18.700   2.0560   21.420   1.8170 -2.722000 2.744000 
1 1 1   42   34    4 o   20.710   1.2940   20.280   1.8440   21.150   1.8160 -0.8775000 2.588000 
1 1 1   42   34    5 f   17.110   1.6600   19.960   1.9650   14.250   2.6770 5.705000 3.320000 
1 1 1   42   34    6 o   36.380   0.7896   37.440   1.0780   35.320   1.1540 2.124000 1.579000 
1 1 1   42   34    7 o   7.8360   2.2100   6.7040   2.9240   8.9670   3.3140 -2.263000 4.420000 
1 1 1   42   34    8 o   18.340   1.6740   16.990   2.4110   19.700   2.3230 -2.712000 3.347000 
1 1 1   42   34    9 o   11.100   2.1620   14.600   2.9330   7.6100   3.1780 6.987000 4.325000 
1 1 1   42   34   10 o   8.0370   2.2340   8.9350   3.3310   7.1390   2.9760 1.796000 4.467000 
1 1 1   42   34   11 o   7.4370   2.3030   6.4420   2.9370   8.4310   3.5480 -1.989000 4.606000 
1 1 1   42   34   12 o   10.120   2.0530   7.3190   3.0060   12.910   2.7970 -5.595000 4.106000 
1 1 1   42   34   13 o   7.2270   2.1580   7.4450   3.0270   7.0090   3.0760 0.4356000 4.316000 
1 1 1   42   34   14 o   27.660   0.9821   25.940   1.4530   29.370   1.3210 -3.422000 1.964000 
1 1 1   42   34   15 f   28.580   0.9147   27.390   1.3750   29.780   1.2070 -2.388000 1.829000 
1 1 1   42   34   16 o   17.990   1.4860   18.220   2.1110   17.760   2.0930 0.4577000 2.973000 
1 1 1   42   34   17 o   14.600   1.9620   17.400   2.1600   11.790   3.2760 5.611000 3.924000 
1 1 1   42   34   18 o   18.060   1.4660   18.340   2.0580   17.770   2.0900 0.5726000 2.933000 
1 1 1   42   34   19 o   18.230   1.4430   19.710   1.7690   16.760   2.2820 2.953000 2.887000 
1 1 1   42   34   20 o   9.0620   2.1390   10.760   3.0610   7.3650   2.9900 3.393000 4.279000 
1 1 1   42   34   21 o   15.530   1.6530   16.060   2.2900   15.010   2.3830 1.046000 3.305000 
1 1 1   42   34   22 o   14.750   1.7470   17.040   2.1250   12.460   2.7740 4.578000 3.495000 
1 1 1   42   34   23 o   11.070   2.0980   9.0610   3.1230   13.080   2.8010 -4.019000 4.195000 
1 1 1   42   34   24 o   14.260   1.8920   14.370   2.4610   14.150   2.8750 0.2219000 3.785000 
1 1 1   42   35    0 o   5.1260   2.4750   5.1260   2.4750   5.1260   2.4750 0.000000 0.000000 
1 1 1   42   35    1 o   6.4070   1.9060   8.6200   3.1850   4.1940   2.0940 4.426000 3.812000 
1 1 1   42   35    2 o   11.750   2.3130   14.060   3.1430   9.4410   3.3940 4.621000 4.626000 
1 1 1   42   35    3 o   6.2960   2.0370   7.1990   3.1660   5.3930   2.5630 1.806000 4.073000 
1 1 1   42   35    4 o   13.150   1.9920   9.5900   3.1750   16.720   2.4070 -7.129000 3.984000 
1 1 1   42   35    5 o   23.550   1.2990   23.360   1.8160   23.740   1.8590 -0.3803000 2.599000 
1 1 1   42   35    6 f   29.510   1.0810   25.790   1.6750   33.220   1.3660 -7.427000 2.161000 
1 1 1   42   35    7 o   13.700   2.4130   14.290   3.0760   13.100   3.7190 1.196000 4.826000 
1 1 1   42   35    8 o   8.6270   2.2820   8.6780   3.2930   8.5750   3.1600 0.1036000 4.564000 
1 1 1   42   35    9 o   13.500   2.1540   15.230   2.8890   11.760   3.1950 3.475000 4.307000 
1 1 1   42   35   10 o   13.530   2.0380   14.710   2.5640   12.350   3.1680 2.362000 4.075000 
1 1 1   42   35   11 o   12.440   2.0820   13.520   2.6910   11.350   3.1780 2.174000 4.164000 
1 1 1   42   35   12 o   5.9530   1.9110   6.4870   2.8320   5.4180   2.5660 1.069000 3.822000 
1 1 1   42   35   13 o   5.3120   1.7730   4.8190   2.3390   5.8050   2.6660 -0.9861000 3.547000 
1 1 1   42   35   14 o   18.950   1.3160   18.240   1.8970   19.650   1.8240 -1.406000 2.632000 
1 1 1   42   35   15 o   12.690   2.0630   10.630   3.2300   14.740   2.5660 -4.107000 4.125000 
1 1 1   42   35   16 o   26.390   1.0130   26.650   1.3980   26.130   1.4660 0.5161000 2.026000 
1 1 1   42   35   17 o   14.250   1.8100   15.040   2.3610   13.450   2.7430 1.588000 3.619000 
1 1 1   42   35   18 o   12.380   2.0060   13.690   2.6940   11.060   2.9720 2.634000 4.011000 
1 1 1   42   35   19 o   10.090   2.1340   8.7680   3.0960   11.410   2.9370 -2.641000 4.267000 
1 1 1   42   35   20 o   8.1110   2.1720   7.8500   3.0060   8.3710   3.1350 -0.5217000 4.344000 
1 1 1   42   35   21 o   10.440   2.0980   8.7010   3.1410   12.180   2.7830 -3.480000 4.197000 
1 1 1   42   35   22 o   16.970   1.4350   17.500   2.0060   16.440   2.0540 1.062000 2.871000 
1 1 1   42   36    0 o   21.830   2.6680   21.830   2.6680   21.830   2.6680 0.000000 0.000000 
1 1 1   42   36    1 o   6.4860   3.0090   6.4860   3.0090  ?   ?       ?      ? 
1 1 1   42   36    2 o   31.320   0.9747   28.070   1.4130   34.570   1.3430 -6.500000 1.949000 
1 1 1   42   36    3 o   10.730   2.2250   10.130   3.1810   11.330   3.1130 -1.200000 4.451000 
1 1 1   42   36    4 o   16.220   1.8000   13.890   2.7310   18.540   2.3460 -4.650000 3.600000 
1 1 1   42   36    5 o   10.900   2.2930   9.9160   3.4500   11.880   3.0210 -1.968000 4.585000 
1 1 1   42   36    6 o   28.320   1.3210   28.970   1.9900   27.670   1.7360 1.304000 2.641000 
1 1 1   42   36    7 o   9.9640   2.3510   7.7190   3.2040   12.210   3.4400 -4.490000 4.701000 
1 1 1   42   36    8 o   16.660   1.7810   17.240   2.6480   16.090   2.3830 1.151000 3.563000 
1 1 1   42   36    9 o   15.490   1.6990   15.350   2.3300   15.630   2.4750 -0.2776000 3.399000 
1 1 1   42   36   10 o   14.970   1.8210   16.970   2.2200   12.970   2.8860 3.993000 3.641000 
1 1 1   42   36   11 o   6.7740   2.0750   6.4850   2.8680   7.0640   3.0000 -0.5793000 4.150000 
1 1 1   42   36   12 o   7.2050   2.0880   6.7930   2.8920   7.6160   3.0120 -0.8234000 4.176000 
1 1 1   42   36   13 f   15.490   1.6810   14.930   2.5520   16.040   2.1890 -1.111000 3.362000 
1 1 1   42   36   14 o   8.7170   2.0960   7.3280   2.9290   10.110   2.9990 -2.778000 4.193000 
1 1 1   42   36   15 o   7.5740   2.1340   7.5730   2.9860   7.5760   3.0500 -0.3617000E-02 4.268000 
1 1 1   42   36   16 f   16.620   1.6080   19.040   1.9060   14.210   2.5900 4.824000 3.216000 
1 1 1   42   36   17 o   6.3460   1.9670   6.4240   2.8100   6.2680   2.7550 0.1556000 3.935000 
1 1 1   42   36   18 o   15.260   1.6580   15.340   2.3120   15.180   2.3770 0.1646000 3.316000 
1 1 1   42   36   19 o   7.6910   2.1370   7.7990   2.9980   7.5830   3.0470 0.2151000 4.274000 
1 1 1   42   36   20 o   13.860   2.0690   12.430   2.8890   15.300   2.9620 -2.870000 4.137000 
1 1 1   42   37    0 o   8.4980   3.3530   8.4980   3.3530   8.4980   3.3530 0.000000 0.000000 
1 1 1   42   37    1 o   25.390   1.1340   24.750   1.6430   26.020   1.5630 -1.264000 2.268000 
1 1 1   42   37    2 o   24.020   1.1190   24.200   1.5920   23.840   1.5730 0.3594000 2.238000 
1 1 1   42   37    3 o   7.8420   2.2270   8.1770   3.1940   7.5070   3.1040 0.6703000 4.454000 
1 1 1   42   37    4 o   20.650   1.4080   17.140   2.1300   24.160   1.8430 -7.020000 2.817000 
1 1 1   42   37    5 o   7.6890   2.2090   7.5550   3.1140   7.8220   3.1350 -0.2668000 4.418000 
1 1 1   42   37    6 o   17.270   1.5290   18.390   1.9620   16.160   2.3450 2.232000 3.057000 
1 1 1   42   37    7 o   11.100   2.0550   14.120   2.6400   8.0720   3.1490 6.050000 4.109000 
1 1 1   42   37    8 o   10.970   2.3000   10.380   3.3540   11.560   3.1470 -1.185000 4.600000 
1 1 1   42   37    9 o   7.1060   2.0850   8.4340   3.1810   5.7770   2.6950 2.657000 4.169000 
1 1 1   42   37   10 o   19.750   1.4050   18.980   2.0980   20.520   1.8690 -1.541000 2.810000 
1 1 1   42   37   11 o   33.030   0.7874   33.230   1.1100   32.820   1.1170 0.4078000 1.575000 
1 1 1   42   37   12 o   10.030   2.1230   8.7800   3.1000   11.290   2.9010 -2.509000 4.246000 
1 1 1   42   37   13 o   12.190   2.0060   13.560   2.5650   10.820   3.0860 2.741000 4.013000 
1 1 1   42   37   14 f   5.8030   1.8520   5.2160   2.4600   6.3910   2.7700 -1.174000 3.704000 
1 1 1   42   37   15 o   14.440   1.7420   15.610   2.2220   13.270   2.6830 2.343000 3.483000 
1 1 1   42   37   16 o   10.920   2.0910   11.790   2.8090   10.060   3.0980 1.726000 4.182000 
1 1 1   42   37   17 o   10.990   2.1370   11.530   2.9890   10.450   3.0540 1.078000 4.273000 
1 1 1   42   38    0 o   7.4290   3.0050   7.4290   3.0050   7.4290   3.0050 0.000000 0.000000 
1 1 1   42   38    1 o   13.710   1.9470   17.200   2.1370   10.220   3.2540 6.974000 3.893000 
1 1 1   42   38    2 o   13.130   2.1310   13.890   2.8920   12.370   3.1310 1.520000 4.262000 
1 1 1   42   38    3 o   11.140   2.2660   10.920   3.1050   11.350   3.3010 -0.4307000 4.532000 
1 1 1   42   38    4 o   20.750   1.2710   19.050   1.9680   22.450   1.6090 -3.404000 2.542000 
1 1 1   42   38    5 o   14.000   1.9450   13.910   2.7480   14.090   2.7530 -0.1771000 3.890000 
1 1 1   42   38    6 o   15.290   1.7550   16.980   2.1280   13.600   2.7920 3.374000 3.510000 
1 1 1   42   38    7 o   7.5750   2.1990   8.9760   3.4280   6.1750   2.7550 2.800000 4.398000 
1 1 1   42   38    8 o   8.1480   2.2690   8.9730   3.3050   7.3220   3.1100 1.651000 4.538000 
1 1 1   42   38    9 f   13.530   2.2750   14.300   3.0020   12.760   3.4200 1.538000 4.551000 
1 1 1   42   38   10 o   27.450   1.0270   27.490   1.4670   27.420   1.4370 0.6984000E-01 2.054000 
1 1 1   42   38   11 o   23.030   1.4470   22.320   1.8030   23.740   2.2630 -1.417000 2.894000 
1 1 1   42   38   12 o   11.090   2.5710   10.670   3.6990   11.510   3.5720 -0.8439000 5.143000 
1 1 1   42   38   13 o   12.780   2.4680   15.630   3.1510   9.9310   3.7980 5.697000 4.935000 
1 1 1   42   38   14 o   8.0230   2.3820   8.5920   3.5130   7.4530   3.2180 1.139000 4.764000 
1 1 1   42   39    0 o   10.220   3.5770   10.220   3.5770   10.220   3.5770 0.000000 0.000000 
1 1 1   42   39    1 o   9.7300   2.8290   8.5660   3.7850   10.890   4.2050 -2.329000 5.657000 
1 1 1   42   39    2 o   8.6960   2.7360   9.1500   3.9240   8.2420   3.8140 0.9077000 5.473000 
1 1 1   42   39    3 o   8.1980   2.6100   7.0970   3.4240   9.2990   3.9410 -2.202000 5.221000 
1 1 1   42   39    4 o   13.400   2.9970   12.080   4.2120   14.730   4.2640 -2.659000 5.994000 
1 1 1   42   39    5 o   11.070   2.7710   7.8990   3.5840   14.250   4.2270 -6.349000 5.542000 
1 1 1   42   39    6 o   14.480   3.1310   14.500   4.3860   14.450   4.4700 0.5004000E-01 6.262000 
1 1 1   42   39    7 o   10.910   2.9370   10.090   4.1540   11.740   4.1520 -1.658000 5.873000 
1 1 1   42   39    8 o   13.600   2.7910   9.3170   3.8880   17.890   4.0050 -8.570000 5.582000 
1 1 1   42   39    9 o   13.310   2.7880   9.9130   4.1320   16.710   3.7430 -6.802000 5.575000 
1 1 1   42   39   10 f   18.070   2.4140   19.240   3.1430   16.900   3.6640 2.340000 4.827000 
1 1 1   43    0    0 o   20.400   3.0490   20.400   3.0490   20.400   3.0490 0.000000 0.000000 
1 1 1   43    0    1 o   14.020   3.0790   14.020   3.0790   14.020   3.0790 0.000000 0.000000 
1 1 1   43    0    2 o   28.790   1.5160   28.790   1.5160   28.790   1.5160 0.000000 0.000000 
1 1 1   43    0    3 o   48.070   1.0010   48.070   1.0010   48.070   1.0010 0.000000 0.000000 
1 1 1   43    0    4 o   58.520   0.8783   58.520   0.8783   58.520   0.8783 0.000000 0.000000 
1 1 1   43    0    5 o   13.720   3.1510   13.720   3.1510   13.720   3.1510 0.000000 0.000000 
1 1 1   43    0    6 o   32.000   1.3400   32.000   1.3400   32.000   1.3400 0.000000 0.000000 
1 1 1   43    0    7 o   20.580   2.0650   20.580   2.0650   20.580   2.0650 0.000000 0.000000 
1 1 1   43    0    8 o   23.400   1.7670   23.400   1.7670   23.400   1.7670 0.000000 0.000000 
1 1 1   43    0    9 o   27.680   1.5440   27.680   1.5440   27.680   1.5440 0.000000 0.000000 
1 1 1   43    0   10 o   69.700   0.8142   69.700   0.8142   69.700   0.8142 0.000000 0.000000 
1 1 1   43    0   11 o   49.490   0.9644   49.490   0.9644   49.490   0.9644 0.000000 0.000000 
1 1 1   43    0   12 o   25.750   1.6990   25.750   1.6990   25.750   1.6990 0.000000 0.000000 
1 1 1   43    0   13 o   6.6640   2.9940   6.6640   2.9940   6.6640   2.9940 0.000000 0.000000 
1 1 1   43    0   14 o  121.300   0.9057  121.300   0.9057  121.300   0.9057 0.000000 0.000000 
1 1 1   43    0   15 o   64.270   0.8570   64.270   0.8570   64.270   0.8570 0.000000 0.000000 
1 1 1   43    0   16 o   99.710   0.8382   99.710   0.8382   99.710   0.8382 0.000000 0.000000 
1 1 1   43    0   17 o   7.3060   3.1000   7.3060   3.1000   7.3060   3.1000 0.000000 0.000000 
1 1 1   43    0   18 o   29.150   1.4230   29.150   1.4230   29.150   1.4230 0.000000 0.000000 
1 1 1   43    0   19 o   11.080   3.2890   11.080   3.2890   11.080   3.2890 0.000000 0.000000 
1 1 1   43    0   20 o   41.670   1.0470   41.670   1.0470   41.670   1.0470 0.000000 0.000000 
1 1 1   43    0   21 f   9.9520   3.3630   9.9520   3.3630   9.9520   3.3630 0.000000 0.000000 
1 1 1   43    0   22 o   27.630   1.5390   27.630   1.5390   27.630   1.5390 0.000000 0.000000 
1 1 1   43    0   23 o   64.330   0.8335   64.330   0.8335   64.330   0.8335 0.000000 0.000000 
1 1 1   43    0   24 o   75.270   0.8006   75.270   0.8006   75.270   0.8006 0.000000 0.000000 
1 1 1   43    0   25 o   32.920   1.2850   32.920   1.2850   32.920   1.2850 0.000000 0.000000 
1 1 1   43    0   26 o  103.700   0.8476  103.700   0.8476  103.700   0.8476 0.000000 0.000000 
1 1 1   43    0   27 o   5.3290   2.5560   5.3290   2.5560   5.3290   2.5560 0.000000 0.000000 
1 1 1   43    0   28 o   18.030   2.1870   18.030   2.1870   18.030   2.1870 0.000000 0.000000 
1 1 1   43    0   29 o   28.260   1.3890   28.260   1.3890   28.260   1.3890 0.000000 0.000000 
1 1 1   43    0   30 o   10.740   3.2030   10.740   3.2030   10.740   3.2030 0.000000 0.000000 
1 1 1   43    0   31 o   38.840   1.0650   38.840   1.0650   38.840   1.0650 0.000000 0.000000 
1 1 1   43    0   32 o   17.800   2.1660   17.800   2.1660   17.800   2.1660 0.000000 0.000000 
1 1 1   43    0   33 o   28.030   1.3950   28.030   1.3950   28.030   1.3950 0.000000 0.000000 
1 1 1   43    0   34 o   16.490   2.4180   16.490   2.4180   16.490   2.4180 0.000000 0.000000 
1 1 1   43    0   35 o   6.4070   2.8820   6.4070   2.8820   6.4070   2.8820 0.000000 0.000000 
1 1 1   43    0   36 o   9.1740   3.2910   9.1740   3.2910   9.1740   3.2910 0.000000 0.000000 
1 1 1   43    0   37 o   17.330   2.1610   17.330   2.1610   17.330   2.1610 0.000000 0.000000 
1 1 1   43    0   38 o   15.900   2.2960   15.900   2.2960   15.900   2.2960 0.000000 0.000000 
1 1 1   43    0   39 o   7.1780   3.0800   7.1780   3.0800   7.1780   3.0800 0.000000 0.000000 
1 1 1   43    0   40 o   5.9420   2.7130   5.9420   2.7130   5.9420   2.7130 0.000000 0.000000 
1 1 1   43    0   41 o   6.3180   2.8330   6.3180   2.8330   6.3180   2.8330 0.000000 0.000000 
1 1 1   43    0   42 o   18.510   2.0020   18.510   2.0020   18.510   2.0020 0.000000 0.000000 
1 1 1   43    0   43 o   9.9450   3.1570   9.9450   3.1570   9.9450   3.1570 0.000000 0.000000 
1 1 1   43    0   44 o   32.980   1.4580   32.980   1.4580   32.980   1.4580 0.000000 0.000000 
1 1 1   43    1    0 o   11.430   3.3760   11.430   3.3760   11.430   3.3760 0.000000 0.000000 
1 1 1   43    1    1 o   41.860   0.7668   42.130   1.0790   41.600   1.0900 0.5324000 1.534000 
1 1 1   43    1    2 f   32.250   0.9547   32.070   1.3590   32.430   1.3410 -0.3533000 1.909000 
1 1 1   43    1    3 o   56.000   0.6461   55.500   0.9237   56.490   0.9035 -0.9941000 1.292000 
1 1 1   43    1    4 o   24.000   1.2990   24.010   1.8340   23.990   1.8400 0.2054000E-01 2.598000 
1 1 1   43    1    5 o   45.140   0.7306   45.140   1.0310   45.150   1.0360 -0.9380000E-02 1.461000 
1 1 1   43    1    6 o   62.390   0.6099   62.580   0.8656   62.190   0.8594 0.3913000 1.220000 
1 1 1   43    1    7 o   46.420   0.7114   46.380   1.0070   46.460   1.0050 -0.7761000E-01 1.423000 
1 1 1   43    1    8 f   37.430   0.8462   38.130   1.1790   36.730   1.2140 1.401000 1.692000 
1 1 1   43    1    9 o   38.960   0.8128   39.520   1.1350   38.390   1.1640 1.127000 1.626000 
1 1 1   43    1   10 o   59.870   0.6254   60.280   0.8907   59.470   0.8781 0.8106000 1.251000 
1 1 1   43    1   11 f   45.110   0.7224   45.960   1.0180   44.250   1.0250 1.707000 1.445000 
1 1 1   43    1   12 o   54.370   0.6327   55.080   0.8902   53.660   0.8993 1.416000 1.265000 
1 1 1   43    1   13 o   21.070   1.4180   21.010   2.0020   21.140   2.0080 -0.1274000 2.836000 
1 1 1   43    1   14 o   91.720   0.5798   92.000   0.8233   91.450   0.8166 0.5559000 1.160000 
1 1 1   43    1   15 o   36.620   0.8744   36.270   1.2580   36.960   1.2150 -0.6848000 1.749000 
1 1 1   43    1   16 o  121.900   0.6413  122.100   0.9085  121.700   0.9054 0.3186000 1.283000 
1 1 1   43    1   17 o   6.3990   2.0580   5.8720   2.7550   6.9250   3.0570 -1.053000 4.115000 
1 1 1   43    1   18 o   31.570   0.9375   31.810   1.3090   31.320   1.3420 0.4953000 1.875000 
1 1 1   43    1   19 o   17.640   1.8630   19.700   2.4700   15.590   2.7890 4.108000 3.725000 
1 1 1   43    1   20 o   26.450   1.2620   23.560   1.9480   29.350   1.6040 -5.795000 2.523000 
1 1 1   43    1   21 o   33.670   0.8938   33.990   1.2550   33.350   1.2730 0.6410000 1.788000 
1 1 1   43    1   22 o   10.090   2.3530   9.5370   3.3710   10.650   3.2840 -1.115000 4.706000 
1 1 1   43    1   23 f   58.670   0.6050   57.690   0.8557   59.650   0.8554 -1.960000 1.210000 
1 1 1   43    1   24 o   79.580   0.5731   79.570   0.8061   79.590   0.8149 -0.2005000E-01 1.146000 
1 1 1   43    1   25 o   63.100   0.6382   63.810   0.8475   62.400   0.9545 1.414000 1.276000 
1 1 1   43    1   26 o   88.320   0.5696   87.840   0.8043   88.800   0.8067 -0.9537000 1.139000 
1 1 1   43    1   27 o   13.290   2.1540   13.550   3.0080   13.030   3.0840 0.5121000 4.308000 
1 1 1   43    1   28 o   23.130   1.2040   23.400   1.6620   22.870   1.7430 0.5328000 2.409000 
1 1 1   43    1   29 o   11.110   2.2760   9.9210   3.2910   12.300   3.1440 -2.384000 4.552000 
1 1 1   43    1   30 o   29.310   0.9818   28.980   1.4070   29.630   1.3700 -0.6521000 1.964000 
1 1 1   43    1   31 o   31.170   0.9311   31.380   1.3320   30.970   1.3010 0.4017000 1.862000 
1 1 1   43    1   32 o   21.650   1.2490   21.250   1.8190   22.050   1.7130 -0.7987000 2.499000 
1 1 1   43    1   33 f   16.210   1.7110   16.140   2.4250   16.290   2.4150 -0.1503000 3.422000 
1 1 1   43    1   34 o   18.590   1.6680   15.860   2.7730   21.320   1.8560 -5.458000 3.337000 
1 1 1   43    1   35 o   11.610   2.2140   11.050   3.1820   12.180   3.0810 -1.126000 4.429000 
1 1 1   43    1   36 o   13.690   1.9650   15.670   2.4090   11.720   3.1040 3.953000 3.929000 
1 1 1   43    1   37 o   12.900   2.0300   12.590   2.9110   13.210   2.8310 -0.6216000 4.060000 
1 1 1   43    1   38 o   12.580   2.1200   13.560   2.8450   11.590   3.1440 1.969000 4.240000 
1 1 1   43    1   39 o   8.0360   2.1550   10.360   3.3660   5.7070   2.6900 4.656000 4.309000 
1 1 1   43    1   40 o   8.2790   2.2530   8.3250   3.1820   8.2330   3.1920 0.9179000E-01 4.507000 
1 1 1   43    1   41 o   13.750   1.9830   17.490   2.2430   10.010   3.2710 7.483000 3.966000 
1 1 1   43    1   42 o   15.690   1.7200   16.090   2.3870   15.280   2.4780 0.8112000 3.441000 
1 1 1   43    1   43 o   9.0010   2.2450   10.020   3.2270   7.9780   3.1200 2.046000 4.489000 
1 1 1   43    1   44 o   20.720   1.8930   21.210   2.6040   20.230   2.7470 0.9877000 3.785000 
1 1 1   43    2    0 o   15.750   2.7390   15.750   2.7390   15.750   2.7390 0.000000 0.000000 
1 1 1   43    2    1 o   36.530   0.8565   35.920   1.2200   37.140   1.2030 -1.214000 1.713000 
1 1 1   43    2    2 o   9.1590   2.4170   8.9530   3.4000   9.3660   3.4370 -0.4138000 4.834000 
1 1 1   43    2    3 o   49.040   0.6902   48.610   0.9688   49.470   0.9835 -0.8607000 1.380000 
1 1 1   43    2    4 o   28.950   1.0450   28.890   1.4840   29.000   1.4710 -0.1113000 2.089000 
1 1 1   43    2    5 o   17.150   1.7860   18.310   2.3530   15.990   2.6880 2.321000 3.572000 
1 1 1   43    2    6 o   25.200   1.1760   25.370   1.6660   25.040   1.6610 0.3282000 2.353000 
1 1 1   43    2    7 f   56.080   0.6311   56.310   0.9014   55.850   0.8837 0.4612000 1.262000 
1 1 1   43    2    8 o   71.640   0.5720   71.090   0.8089   72.190   0.8090 -1.107000 1.144000 
1 1 1   43    2    9 f   35.660   0.8598   35.050   1.2210   36.270   1.2110 -1.220000 1.720000 
1 1 1   43    2   10 o   15.820   1.9370   14.790   2.9380   16.860   2.5250 -2.071000 3.874000 
1 1 1   43    2   11 o   11.900   2.3480   10.610   3.4070   13.200   3.2320 -2.599000 4.696000 
1 1 1   43    2   12 o   79.090   0.5730   78.370   0.8149   79.820   0.8058 -1.450000 1.146000 
1 1 1   43    2   13 o   38.540   0.8297   38.810   1.1790   38.270   1.1680 0.5436000 1.659000 
1 1 1   43    2   14 o   85.130   0.5675   85.180   0.8023   85.080   0.8027 0.1053000 1.135000 
1 1 1   43    2   15 o   27.480   1.1150   27.070   1.5890   27.890   1.5660 -0.8205000 2.231000 
1 1 1   43    2   16 o  109.900   0.6104  109.500   0.8614  110.400   0.8649 -0.8334000 1.221000 
1 1 1   43    2   17 o   19.860   1.4300   20.020   2.0370   19.710   2.0070 0.3047000 2.860000 
1 1 1   43    2   18 o   18.040   1.6390   19.860   2.0780   16.210   2.5350 3.651000 3.278000 
1 1 1   43    2   19 o   41.390   0.8090   40.020   1.0740   42.750   1.2100 -2.732000 1.618000 
1 1 1   43    2   20 o   34.820   0.8819   34.540   1.2310   35.100   1.2630 -0.5564000 1.764000 
1 1 1   43    2   21 f   61.920   0.5898   61.950   0.8382   61.900   0.8300 0.4434000E-01 1.180000 
1 1 1   43    2   22 o   19.940   1.5020   20.410   2.0670   19.480   2.1810 0.9335000 3.004000 
1 1 1   43    2   23 o   58.250   0.6259   58.680   0.8969   57.820   0.8733 0.8659000 1.252000 
1 1 1   43    2   24 o   73.710   0.5694   74.260   0.8068   73.160   0.8038 1.102000 1.139000 
1 1 1   43    2   25 f   55.730   0.6313   55.060   0.8969   56.390   0.8888 -1.330000 1.263000 
1 1 1   43    2   26 o   64.600   0.5882   63.740   0.8300   65.460   0.8336 -1.721000 1.176000 
1 1 1   43    2   27 o   25.790   1.1230   24.140   1.6730   27.450   1.4980 -3.307000 2.246000 
1 1 1   43    2   28 o   29.450   0.9350   28.580   1.3440   30.320   1.3000 -1.740000 1.870000 
1 1 1   43    2   29 f   22.500   1.2140   20.950   1.8300   24.060   1.5970 -3.110000 2.429000 
1 1 1   43    2   30 o   16.570   1.6740   17.380   2.2110   15.760   2.5150 1.618000 3.349000 
1 1 1   43    2   31 o   21.970   1.2580   22.340   1.7290   21.600   1.8280 0.7401000 2.516000 
1 1 1   43    2   32 f   14.590   1.8700   14.330   2.6610   14.860   2.6280 -0.5391000 3.740000 
1 1 1   43    2   33 o   15.520   1.8160   15.650   2.4950   15.400   2.6400 0.2518000 3.632000 
1 1 1   43    2   34 o   20.330   1.5310   16.840   2.5810   23.820   1.6470 -6.971000 3.061000 
1 1 1   43    2   35 o   16.400   1.6970   16.160   2.4520   16.640   2.3470 -0.4741000 3.394000 
1 1 1   43    2   36 o   9.8730   2.2140   7.6970   3.1020   12.050   3.1600 -4.352000 4.428000 
1 1 1   43    2   37 o   18.180   1.4820   16.770   2.2080   19.600   1.9770 -2.824000 2.964000 
1 1 1   43    2   38 o   9.8540   2.2320   8.5490   3.1480   11.160   3.1650 -2.611000 4.464000 
1 1 1   43    2   39 o   5.9540   1.9150   4.5970   2.2550   7.3110   3.0970 -2.714000 3.831000 
1 1 1   43    2   40 o   9.7890   2.2780   10.440   3.2080   9.1390   3.2340 1.301000 4.555000 
1 1 1   43    2   41 o   12.880   2.0770   11.500   3.1610   14.260   2.6970 -2.762000 4.155000 
1 1 1   43    2   42 f   12.270   2.1210   13.300   2.7960   11.250   3.1910 2.052000 4.243000 
1 1 1   43    2   43 o   6.6950   2.0560   7.2180   3.0270   6.1710   2.7830 1.046000 4.112000 
1 1 1   43    3    0 o   12.220   3.3100   12.220   3.3100   12.220   3.3100 0.000000 0.000000 
1 1 1   43    3    1 o   55.700   0.6343   55.600   0.8849   55.810   0.9089 -0.2164000 1.269000 
1 1 1   43    3    2 o   37.450   0.8461   36.780   1.2030   38.130   1.1900 -1.346000 1.692000 
1 1 1   43    3    3 o   9.9830   2.4380   10.030   3.4750   9.9320   3.4210 0.1013000 4.876000 
1 1 1   43    3    4 o   7.1950   2.1170   9.2130   3.4050   5.1760   2.5160 4.037000 4.234000 
1 1 1   43    3    5 f   21.380   1.4280   20.890   2.0590   21.860   1.9780 -0.9729000 2.855000 
1 1 1   43    3    6 o   70.100   0.5829   71.010   0.8197   69.200   0.8289 1.808000 1.166000 
1 1 1   43    3    7 f   56.430   0.6393   56.420   0.8988   56.450   0.9095 -0.2361000E-01 1.279000 
1 1 1   43    3    8 o   74.460   0.5752   74.580   0.8084   74.340   0.8185 0.2436000 1.150000 
1 1 1   43    3    9 o   21.740   1.4200   22.350   1.9340   21.120   2.0810 1.235000 2.841000 
1 1 1   43    3   10 o   47.870   0.7014   47.840   0.9926   47.900   0.9912 -0.6036000E-01 1.403000 
1 1 1   43    3   11 o   27.600   1.1000   26.310   1.6270   28.890   1.4820 -2.584000 2.201000 
1 1 1   43    3   12 o   99.290   0.5872   98.860   0.8277   99.710   0.8332 -0.8477000 1.174000 
1 1 1   43    3   13 o   41.030   0.7764   41.490   1.0740   40.580   1.1210 0.9089000 1.553000 
1 1 1   43    3   14 o   94.910   0.5830   94.810   0.8201   95.010   0.8288 -0.1969000 1.166000 
1 1 1   43    3   15 o   18.270   1.6670   19.600   2.1650   16.940   2.5340 2.655000 3.333000 
1 1 1   43    3   16 o  111.800   0.6137  111.600   0.8683  112.000   0.8674 -0.3513000 1.227000 
1 1 1   43    3   17 f   14.030   2.1680   13.010   3.2390   15.060   2.8820 -2.048000 4.335000 
1 1 1   43    3   18 o   25.620   1.1490   27.230   1.5350   24.020   1.7110 3.210000 2.299000 
1 1 1   43    3   19 o   40.610   0.7776   41.170   1.0850   40.050   1.1140 1.113000 1.555000 
1 1 1   43    3   20 o   40.240   0.7720   41.490   1.0660   38.980   1.1170 2.517000 1.544000 
1 1 1   43    3   21 o   50.940   0.6594   50.500   0.9363   51.390   0.9288 -0.8933000 1.319000 
1 1 1   43    3   22 o   43.390   0.7286   42.250   1.0560   44.530   1.0040 -2.289000 1.457000 
1 1 1   43    3   23 o   46.030   0.7020   44.760   0.9963   47.300   0.9892 -2.542000 1.404000 
1 1 1   43    3   24 o   81.130   0.5685   81.960   0.8014   80.290   0.8065 1.670000 1.137000 
1 1 1   43    3   25 o   40.410   0.8876   39.180   1.2590   41.640   1.2510 -2.458000 1.775000 
1 1 1   43    3   26 o   34.690   0.8635   34.910   1.1990   34.480   1.2430 0.4314000 1.727000 
1 1 1   43    3   27 o   25.770   1.0800   25.860   1.4960   25.690   1.5570 0.1710000 2.159000 
1 1 1   43    3   28 o   12.800   2.1360   13.330   2.9370   12.280   3.1030 1.050000 4.273000 
1 1 1   43    3   29 o   21.450   1.3030   19.620   1.9670   23.290   1.7090 -3.673000 2.606000 
1 1 1   43    3   30 o   20.760   1.3280   20.360   1.9030   21.160   1.8520 -0.8019000 2.656000 
1 1 1   43    3   31 o   22.050   1.2480   22.890   1.6920   21.210   1.8350 1.677000 2.496000 
1 1 1   43    3   32 o   21.940   1.2330   21.660   1.7660   22.220   1.7210 -0.5565000 2.466000 
1 1 1   43    3   33 o   12.950   2.2060   14.660   3.0200   11.250   3.2150 3.410000 4.411000 
1 1 1   43    3   34 o   23.750   1.1750   23.940   1.6340   23.560   1.6880 0.3784000 2.349000 
1 1 1   43    3   35 o   16.690   1.6440   17.660   2.1820   15.720   2.4600 1.939000 3.288000 
1 1 1   43    3   36 o   10.760   2.1510   8.2760   3.1750   13.250   2.9020 -4.970000 4.301000 
1 1 1   43    3   37 o   15.030   1.8040   16.420   2.3540   13.650   2.7330 2.767000 3.607000 
1 1 1   43    3   38 o   8.6950   2.2400   9.3870   3.1760   8.0020   3.1610 1.385000 4.481000 
1 1 1   43    3   39 o   8.9940   2.3120   8.9240   3.1500   9.0630   3.3840 -0.1391000 4.623000 
1 1 1   43    3   40 o   10.020   2.2690   9.9220   3.1980   10.120   3.2190 -0.1949000 4.538000 
1 1 1   43    3   41 o   12.230   1.9800   16.270   2.3370   8.1840   3.1960 8.087000 3.960000 
1 1 1   43    3   42 o   10.720   2.2210   11.800   3.0520   9.6350   3.2280 2.162000 4.442000 
1 1 1   43    3   43 o   8.1030   2.1460   6.4650   2.8470   9.7410   3.2120 -3.276000 4.292000 
1 1 1   43    4    0 o   9.3730   3.4450   9.3730   3.4450   9.3730   3.4450 0.000000 0.000000 
1 1 1   43    4    1 o   74.840   0.5793   75.030   0.8206   74.660   0.8178 0.3646000 1.159000 
1 1 1   43    4    2 o   55.580   0.6376   56.660   0.8942   54.500   0.9092 2.154000 1.275000 
1 1 1   43    4    3 o   27.310   1.1390   26.470   1.6310   28.150   1.5900 -1.682000 2.277000 
1 1 1   43    4    4 o   64.750   0.6025   64.270   0.8525   65.230   0.8518 -0.9665000 1.205000 
1 1 1   43    4    5 o   15.040   2.0580   12.680   3.2470   17.390   2.5300 -4.707000 4.116000 
1 1 1   43    4    6 o   82.130   0.5765   82.290   0.8212   81.960   0.8093 0.3299000 1.153000 
1 1 1   43    4    7 o   78.530   0.5734   78.660   0.8109   78.400   0.8109 0.2547000 1.147000 
1 1 1   43    4    8 o   68.210   0.5897   67.660   0.8391   68.770   0.8287 -1.107000 1.179000 
1 1 1   43    4    9 o   21.630   1.4400   18.620   2.2790   24.640   1.7600 -6.018000 2.880000 
1 1 1   43    4   10 o   35.080   0.9196   34.750   1.3060   35.410   1.2950 -0.6619000 1.839000 
1 1 1   43    4   11 o   58.210   0.6292   58.140   0.8919   58.290   0.8877 -0.1517000 1.258000 
1 1 1   43    4   12 o  121.800   0.6434  122.000   0.9108  121.600   0.9090 0.4618000 1.287000 
1 1 1   43    4   13 o   58.430   0.6148   58.270   0.8679   58.590   0.8710 -0.3240000 1.230000 
1 1 1   43    4   14 o   64.460   0.5965   64.740   0.8435   64.180   0.8437 0.5568000 1.193000 
1 1 1   43    4   15 o   31.530   0.9851   33.230   1.3360   29.830   1.4480 3.399000 1.970000 
1 1 1   43    4   16 o  100.600   0.5876  100.500   0.8319  100.800   0.8301 -0.3134000 1.175000 
1 1 1   43    4   17 o   7.5040   2.2080   6.1990   2.8440   8.8090   3.3770 -2.610000 4.415000 
1 1 1   43    4   18 o   4.6880   1.6410   4.9070   2.4060   4.4680   2.2330 0.4388000 3.283000 
1 1 1   43    4   19 o   25.950   1.1420   24.050   1.6900   27.840   1.5370 -3.784000 2.284000 
1 1 1   43    4   20 o   9.5250   2.2510   11.740   3.2330   7.3100   3.1340 4.429000 4.503000 
1 1 1   43    4   21 o   48.030   0.6681   46.860   0.9384   49.210   0.9514 -2.350000 1.336000 
1 1 1   43    4   22 o   40.500   0.7535   39.350   1.0540   41.650   1.0770 -2.307000 1.507000 
1 1 1   43    4   23 o   38.080   0.8255   37.700   1.1600   38.460   1.1750 -0.7580000 1.651000 
1 1 1   43    4   24 o   51.610   0.6613   51.160   0.9355   52.060   0.9348 -0.9040000 1.323000 
1 1 1   43    4   25 o   39.260   0.7903   39.570   1.1060   38.950   1.1290 0.6253000 1.581000 
1 1 1   43    4   26 o   40.220   0.7740   39.530   1.1030   40.920   1.0860 -1.392000 1.548000 
1 1 1   43    4   27 f   38.910   0.7834   40.110   1.0710   37.720   1.1440 2.390000 1.567000 
1 1 1   43    4   28 o   6.3710   2.0090   6.1520   2.7880   6.5900   2.8920 -0.4376000 4.017000 
1 1 1   43    4   29 o   27.920   0.9989   28.720   1.3870   27.120   1.4380 1.597000 1.998000 
1 1 1   43    4   30 o   32.650   0.9488   32.580   1.2570   32.720   1.4210 -0.1393000 1.898000 
1 1 1   43    4   31 f   26.570   1.0490   26.900   1.4860   26.230   1.4810 0.6762000 2.098000 
1 1 1   43    4   32 o   22.720   1.2260   20.480   1.8940   24.960   1.5570 -4.481000 2.452000 
1 1 1   43    4   33 o   9.4330   2.3240   9.3940   3.2980   9.4710   3.2760 -0.7694000E-01 4.648000 
1 1 1   43    4   34 o   29.100   0.9650   28.280   1.4030   29.920   1.3260 -1.637000 1.930000 
1 1 1   43    4   35 o   16.620   1.6330   16.000   2.4390   17.250   2.1710 -1.249000 3.265000 
1 1 1   43    4   36 o   34.000   0.8317   34.010   1.1680   33.980   1.1840 0.3040000E-01 1.663000 
1 1 1   43    4   37 o   8.8000   2.2670   9.2940   3.2300   8.3060   3.1810 0.9881000 4.533000 
1 1 1   43    4   38 o   9.1080   2.3280   7.0590   3.1320   11.160   3.4450 -4.098000 4.656000 
1 1 1   43    4   39 o   19.490   1.6300   15.440   2.4660   23.540   2.1310 -8.095000 3.259000 
1 1 1   43    4   40 o   12.410   2.0420   15.840   2.4740   8.9680   3.2510 6.876000 4.085000 
1 1 1   43    4   41 o   8.5180   1.9710   11.940   3.0820   5.0960   2.4580 6.843000 3.942000 
1 1 1   43    4   42 o   7.8580   2.1980   8.4860   3.1760   7.2300   3.0380 1.256000 4.395000 
1 1 1   43    4   43 o   13.230   2.0080   15.290   2.4410   11.170   3.1880 4.124000 4.015000 
1 1 1   43    5    0 o   57.920   0.8752   57.920   0.8752   57.920   0.8752 0.000000 0.000000 
1 1 1   43    5    1 o   50.710   0.6869   50.470   0.9865   50.950   0.9560 -0.4791000 1.374000 
1 1 1   43    5    2 o   34.630   0.9321   34.940   1.3230   34.310   1.3140 0.6285000 1.864000 
1 1 1   43    5    3 o   45.740   0.7360   45.320   1.0270   46.150   1.0550 -0.8271000 1.472000 
1 1 1   43    5    4 o   70.130   0.5896   69.930   0.8345   70.330   0.8331 -0.4005000 1.179000 
1 1 1   43    5    5 o   28.920   1.0420   29.330   1.4710   28.510   1.4760 0.8196000 2.084000 
1 1 1   43    5    6 o   74.530   0.5761   74.700   0.8227   74.370   0.8066 0.3302000 1.152000 
1 1 1   43    5    7 o   81.820   0.5693   82.340   0.8112   81.310   0.7990 1.033000 1.139000 
1 1 1   43    5    8 o   65.850   0.5963   66.330   0.8482   65.380   0.8383 0.9524000 1.193000 
1 1 1   43    5    9 o   15.750   1.9430   13.850   3.0550   17.640   2.4010 -3.787000 3.885000 
1 1 1   43    5   10 o   10.760   2.4630   11.180   3.4800   10.340   3.4870 0.8409000 4.926000 
1 1 1   43    5   11 o   78.230   0.5764   77.430   0.8155   79.030   0.8149 -1.595000 1.153000 
1 1 1   43    5   12 o  101.300   0.5928  101.100   0.8391  101.500   0.8377 -0.3404000 1.186000 
1 1 1   43    5   13 o   66.170   0.5958   66.390   0.8400   65.950   0.8450 0.4372000 1.192000 
1 1 1   43    5   14 o   55.110   0.6384   55.470   0.9004   54.750   0.9052 0.7166000 1.277000 
1 1 1   43    5   15 o   52.230   0.6612   52.430   0.9277   52.020   0.9424 0.4113000 1.322000 
1 1 1   43    5   16 o   75.040   0.5693   75.120   0.8015   74.950   0.8086 0.1784000 1.139000 
1 1 1   43    5   17 o   23.590   1.2360   23.810   1.7620   23.380   1.7320 0.4275000 2.471000 
1 1 1   43    5   18 o   39.480   0.7921   39.150   1.1530   39.820   1.0870 -0.6748000 1.584000 
1 1 1   43    5   19 o   32.270   0.9968   33.340   1.2800   31.190   1.5290 2.151000 1.994000 
1 1 1   43    5   20 o   16.180   1.8330   15.710   2.6500   16.640   2.5330 -0.9348000 3.666000 
1 1 1   43    5   21 o   29.160   1.0300   27.420   1.5200   30.900   1.3890 -3.476000 2.059000 
1 1 1   43    5   22 o   21.060   1.4380   23.290   1.7590   18.840   2.2740 4.447000 2.875000 
1 1 1   43    5   23 o   46.050   0.7055   45.100   0.9946   46.990   1.0010 -1.896000 1.411000 
1 1 1   43    5   24 o   53.240   0.6794   52.470   0.8822   54.000   1.0340 -1.524000 1.359000 
1 1 1   43    5   25 o   47.670   0.6849   47.250   0.9733   48.090   0.9638 -0.8401000 1.370000 
1 1 1   43    5   26 o   33.600   0.8772   33.100   1.2460   34.100   1.2350 -1.005000 1.754000 
1 1 1   43    5   27 o   28.260   1.0080   28.500   1.4040   28.020   1.4470 0.4816000 2.017000 
1 1 1   43    5   28 o   8.3990   2.2110   9.8850   3.2520   6.9130   2.9960 2.972000 4.422000 
1 1 1   43    5   29 o   26.870   1.0440   28.040   1.4010   25.690   1.5490 2.354000 2.089000 
1 1 1   43    5   30 o   29.800   1.0630   29.830   1.3510   29.780   1.6400 0.5423000E-01 2.125000 
1 1 1   43    5   31 o   31.150   0.9795   30.980   1.2600   31.310   1.5000 -0.3312000 1.959000 
1 1 1   43    5   32 o   12.720   2.1120   12.090   3.0360   13.350   2.9360 -1.261000 4.223000 
1 1 1   43    5   33 o   15.650   1.8030   14.070   2.7900   17.230   2.2830 -3.156000 3.605000 
1 1 1   43    5   34 o   26.670   1.0440   27.020   1.4630   26.310   1.4890 0.7088000 2.087000 
1 1 1   43    5   35 o   16.500   1.6520   16.200   2.4090   16.790   2.2620 -0.5896000 3.305000 
1 1 1   43    5   36 o   33.340   0.8447   33.130   1.2020   33.560   1.1870 -0.4331000 1.689000 
1 1 1   43    5   37 o   10.490   2.1740   9.0650   3.1530   11.910   2.9950 -2.842000 4.349000 
1 1 1   43    5   38 o   10.510   2.4740   10.040   3.5450   10.990   3.4510 -0.9503000 4.948000 
1 1 1   43    5   39 o   18.910   1.4070   17.510   2.1210   20.320   1.8500 -2.809000 2.815000 
1 1 1   43    5   40 o   25.660   1.0460   25.610   1.4430   25.710   1.5140 -0.9278000E-01 2.091000 
1 1 1   43    5   41 o   11.560   2.2010   11.870   3.0270   11.240   3.1950 0.6219000 4.402000 
1 1 1   43    5   42 o   13.240   1.9880   13.200   2.7450   13.280   2.8760 -0.8526000E-01 3.975000 
1 1 1   43    5   43 o   12.290   2.1030   10.930   3.2070   13.650   2.7220 -2.725000 4.206000 
1 1 1   43    6    0 f   50.530   0.9502   50.530   0.9502   50.530   0.9502 0.000000 0.000000 
1 1 1   43    6    1 o   15.060   2.0900   17.160   2.4650   12.970   3.3750 4.195000 4.179000 
1 1 1   43    6    2 o   50.680   0.6859   50.760   0.9757   50.600   0.9643 0.1583000 1.372000 
1 1 1   43    6    3 o   27.010   1.1230   26.550   1.6140   27.480   1.5620 -0.9334000 2.246000 
1 1 1   43    6    4 f   59.590   0.6216   59.050   0.8767   60.130   0.8815 -1.074000 1.243000 
1 1 1   43    6    5 o   68.350   0.5935   68.940   0.8532   67.750   0.8253 1.184000 1.187000 
1 1 1   43    6    6 o   98.260   0.5880   98.190   0.8319   98.320   0.8312 -0.1252000 1.176000 
1 1 1   43    6    7 o   71.240   0.5871   71.350   0.8385   71.130   0.8219 0.2254000 1.174000 
1 1 1   43    6    8 o   35.050   0.8812   35.630   1.2390   34.470   1.2540 1.165000 1.762000 
1 1 1   43    6    9 o   25.240   1.2100   24.290   1.7890   26.180   1.6310 -1.892000 2.421000 
1 1 1   43    6   10 o   42.440   0.7641   42.840   1.0940   42.040   1.0680 0.7959000 1.528000 
1 1 1   43    6   11 o   71.220   0.5758   70.850   0.8206   71.590   0.8080 -0.7448000 1.152000 
1 1 1   43    6   12 o   69.960   0.5894   70.370   0.8304   69.540   0.8366 0.8293000 1.179000 
1 1 1   43    6   13 o   47.010   0.7190   46.870   1.0270   47.160   1.0070 -0.2865000 1.438000 
1 1 1   43    6   14 o   50.790   0.6741   50.310   0.9508   51.270   0.9558 -0.9604000 1.348000 
1 1 1   43    6   15 o   79.190   0.5657   79.060   0.8011   79.320   0.7990 -0.2619000 1.131000 
1 1 1   43    6   16 o   85.880   0.5744   85.320   0.8146   86.450   0.8099 -1.123000 1.149000 
1 1 1   43    6   17 o   50.230   0.6737   49.820   0.9609   50.650   0.9445 -0.8213000 1.347000 
1 1 1   43    6   18 o   16.230   1.8520   15.060   2.8860   17.400   2.3210 -2.336000 3.704000 
1 1 1   43    6   19 o   31.590   0.9413   31.640   1.3130   31.550   1.3490 0.8938000E-01 1.883000 
1 1 1   43    6   20 o   31.700   0.9331   31.410   1.3320   31.980   1.3070 -0.5702000 1.866000 
1 1 1   43    6   21 o   27.530   1.0720   27.450   1.5040   27.620   1.5270 -0.1699000 2.144000 
1 1 1   43    6   22 o   34.100   0.8513   34.720   1.1810   33.490   1.2270 1.231000 1.703000 
1 1 1   43    6   23 o   12.900   2.3140   15.360   3.0720   10.450   3.4610 4.914000 4.628000 
1 1 1   43    6   24 o   67.970   0.6322   67.850   0.8352   68.090   0.9494 -0.2373000 1.264000 
1 1 1   43    6   25 o   51.330   0.6558   52.780   0.9015   49.880   0.9526 2.903000 1.312000 
1 1 1   43    6   26 o   26.200   1.1730   24.780   1.7850   27.610   1.5220 -2.829000 2.346000 
1 1 1   43    6   27 o   22.890   1.2350   21.850   1.7920   23.920   1.7000 -2.063000 2.470000 
1 1 1   43    6   28 o   9.8130   2.3190   8.9380   3.2700   10.690   3.2900 -1.750000 4.639000 
1 1 1   43    6   29 o   20.700   1.3460   20.480   1.9020   20.920   1.9060 -0.4420000 2.693000 
1 1 1   43    6   30 o   37.620   0.9720   36.360   1.4770   38.890   1.2640 -2.532000 1.944000 
1 1 1   43    6   31 o   36.050   0.8181   36.590   1.1560   35.510   1.1580 1.077000 1.636000 
1 1 1   43    6   32 f   12.810   2.0640   15.540   2.5160   10.080   3.2720 5.459000 4.128000 
1 1 1   43    6   33 o   18.800   1.4770   19.490   2.0230   18.120   2.1530 1.365000 2.954000 
1 1 1   43    6   34 o   7.8070   2.2040   7.0640   2.9910   8.5510   3.2370 -1.487000 4.407000 
1 1 1   43    6   35 o   8.5100   2.2140   9.5140   3.2170   7.5070   3.0430 2.007000 4.428000 
1 1 1   43    6   36 o   11.570   2.1850   12.530   2.9780   10.610   3.1980 1.923000 4.369000 
1 1 1   43    6   37 o   7.2590   2.0890   8.5880   3.1770   5.9300   2.7130 2.658000 4.177000 
1 1 1   43    6   38 o   8.4390   2.3230   8.2060   3.2160   8.6720   3.3530 -0.4664000 4.646000 
1 1 1   43    6   39 o   9.7300   2.3290   8.8690   3.1490   10.590   3.4320 -1.722000 4.658000 
1 1 1   43    6   40 o   23.030   1.1880   23.290   1.6020   22.770   1.7530 0.5128000 2.375000 
1 1 1   43    6   41 o   9.0340   2.2630   8.8110   3.1540   9.2570   3.2470 -0.4466000 4.527000 
1 1 1   43    6   42 o   17.330   1.6800   21.400   1.7340   13.260   2.8770 8.139000 3.359000 
1 1 1   43    6   43 o   10.850   2.1970   11.440   3.1550   10.260   3.0590 1.183000 4.395000 
1 1 1   43    7    0 o  101.200   0.8412  101.200   0.8412  101.200   0.8412 0.000000 0.000000 
1 1 1   43    7    1 o   46.160   0.7402   46.200   1.0410   46.110   1.0520 0.9037000E-01 1.480000 
1 1 1   43    7    2 o   45.420   0.7360   45.360   1.0510   45.490   1.0310 -0.1336000 1.472000 
1 1 1   43    7    3 o   22.300   1.3670   23.670   1.8330   20.930   2.0280 2.734000 2.734000 
1 1 1   43    7    4 o   68.280   0.5827   67.720   0.8231   68.850   0.8249 -1.133000 1.165000 
1 1 1   43    7    5 o   41.980   0.7715   42.510   1.0900   41.450   1.0920 1.052000 1.543000 
1 1 1   43    7    6 o   80.310   0.5758   80.350   0.8047   80.260   0.8239 0.8577000E-01 1.152000 
1 1 1   43    7    7 o   39.330   0.8321   38.930   1.2020   39.720   1.1510 -0.7912000 1.664000 
1 1 1   43    7    8 o   34.000   0.9356   33.800   1.3030   34.190   1.3430 -0.3857000 1.871000 
1 1 1   43    7    9 o   27.290   1.1640   27.260   1.6750   27.320   1.6160 -0.6333000E-01 2.327000 
1 1 1   43    7   10 o   46.970   0.7168   47.450   0.9852   46.500   1.0410 0.9565000 1.434000 
1 1 1   43    7   11 o   72.920   0.5747   72.740   0.8145   73.100   0.8111 -0.3675000 1.149000 
1 1 1   43    7   12 o   75.120   0.5675   75.100   0.8133   75.140   0.7918 -0.3879000E-01 1.135000 
1 1 1   43    7   13 o   55.390   0.6460   55.270   0.9108   55.500   0.9163 -0.2226000 1.292000 
1 1 1   43    7   14 o   61.120   0.6096   61.210   0.8588   61.040   0.8653 0.1659000 1.219000 
1 1 1   43    7   15 o   65.240   0.5957   65.110   0.8417   65.370   0.8433 -0.2652000 1.191000 
1 1 1   43    7   16 o   78.310   0.5665   78.190   0.8076   78.430   0.7946 -0.2389000 1.133000 
1 1 1   43    7   17 o   51.880   0.6668   53.020   0.9283   50.740   0.9574 2.275000 1.334000 
1 1 1   43    7   18 o   22.810   1.7080   25.700   1.6000   19.910   3.0180 5.792000 3.416000 
1 1 1   43    7   19 o   27.580   1.0510   27.470   1.4270   27.690   1.5430 -0.2246000 2.102000 
1 1 1   43    7   20 o   53.430   0.6308   53.120   0.8752   53.750   0.9086 -0.6384000 1.262000 
1 1 1   43    7   21 o   51.250   0.6430   51.610   0.8949   50.900   0.9234 0.7104000 1.286000 
1 1 1   43    7   22 o   12.280   2.3110   12.670   3.1700   11.900   3.3650 0.7771000 4.623000 
1 1 1   43    7   23 o   16.370   1.9440   7.0810   3.3780   25.660   1.9250 -18.58000 3.888000 
1 1 1   43    7   24 o   64.700   0.6665   66.020   1.0270   63.380   0.8496 2.648000 1.333000 
1 1 1   43    7   25 o   49.430   0.6574   49.260   0.9082   49.610   0.9508 -0.3490000 1.315000 
1 1 1   43    7   26 o   26.180   1.0970   26.750   1.4890   25.610   1.6110 1.140000 2.194000 
1 1 1   43    7   27 o   16.330   1.7310   15.620   2.6070   17.040   2.2780 -1.422000 3.462000 
1 1 1   43    7   28 o   59.450   0.5953   59.080   0.8433   59.830   0.8406 -0.7439000 1.191000 
1 1 1   43    7   29 o   16.560   1.8960   13.050   2.9860   20.080   2.3370 -7.023000 3.792000 
1 1 1   43    7   30 o   42.790   0.8656   40.940   1.4070   44.640   1.0080 -3.699000 1.731000 
1 1 1   43    7   31 f   37.820   0.7898   37.690   1.1360   37.950   1.0970 -0.2629000 1.580000 
1 1 1   43    7   32 o   10.270   2.2080   8.0610   3.1930   12.480   3.0510 -4.421000 4.416000 
1 1 1   43    7   33 o   19.770   1.5120   18.990   2.0860   20.560   2.1890 -1.566000 3.024000 
1 1 1   43    7   34 o   20.030   1.3510   19.910   1.9220   20.150   1.9000 -0.2399000 2.703000 
1 1 1   43    7   35 o   16.540   1.6280   16.680   2.3390   16.400   2.2650 0.2827000 3.256000 
1 1 1   43    7   36 o   6.0390   1.9340   6.2060   2.7770   5.8730   2.6910 0.3332000 3.867000 
1 1 1   43    7   37 o   7.2260   2.1060   8.2940   3.1640   6.1570   2.7790 2.137000 4.212000 
1 1 1   43    7   38 o   4.8070   1.6650   4.3810   2.1930   5.2330   2.5060 -0.8522000 3.330000 
1 1 1   43    7   39 o   6.7360   2.0520   6.3690   2.8130   7.1030   2.9880 -0.7338000 4.104000 
1 1 1   43    7   40 o   29.110   0.9445   29.470   1.3250   28.750   1.3470 0.7277000 1.889000 
1 1 1   43    7   41 o   12.140   2.0830   11.040   3.1830   13.240   2.6880 -2.194000 4.166000 
1 1 1   43    7   42 o   10.920   2.1480   9.4560   3.2410   12.380   2.8190 -2.926000 4.296000 
1 1 1   43    7   43 o   6.7640   2.0290   6.2600   2.8090   7.2670   2.9290 -1.006000 4.058000 
1 1 1   43    8    0 o   36.050   1.3080   36.050   1.3080   36.050   1.3080 0.000000 0.000000 
1 1 1   43    8    1 o   67.580   0.5978   67.770   0.8497   67.390   0.8410 0.3810000 1.196000 
1 1 1   43    8    2 o   94.460   0.5867   94.150   0.8302   94.770   0.8292 -0.6280000 1.173000 
1 1 1   43    8    3 o   38.040   0.8304   38.700   1.1750   37.390   1.1740 1.316000 1.661000 
1 1 1   43    8    4 o   68.900   0.5901   68.640   0.8163   69.170   0.8524 -0.5243000 1.180000 
1 1 1   43    8    5 o   18.900   1.7550   21.370   2.1510   16.430   2.7730 4.945000 3.509000 
1 1 1   43    8    6 o   41.950   0.7751   42.800   1.0880   41.100   1.1040 1.700000 1.550000 
1 1 1   43    8    7 o   27.170   1.1890   26.040   1.7550   28.290   1.6060 -2.245000 2.379000 
1 1 1   43    8    8 o   38.020   0.8374   37.270   1.1940   38.770   1.1750 -1.497000 1.675000 
1 1 1   43    8    9 o   44.260   0.7589   43.550   1.0980   44.970   1.0480 -1.416000 1.518000 
1 1 1   43    8   10 o   25.760   1.2050   26.550   1.6270   24.970   1.7780 1.584000 2.410000 
1 1 1   43    8   11 o   31.150   0.9941   31.950   1.3610   30.350   1.4490 1.605000 1.988000 
1 1 1   43    8   12 o   73.020   0.5712   72.640   0.8197   73.400   0.7957 -0.7629000 1.142000 
1 1 1   43    8   13 o   55.600   0.6281   56.140   0.8833   55.050   0.8930 1.092000 1.256000 
1 1 1   43    8   14 o   70.910   0.5827   70.500   0.8124   71.320   0.8355 -0.8196000 1.165000 
1 1 1   43    8   15 o   19.140   1.6360   17.760   2.5000   20.520   2.1110 -2.760000 3.272000 
1 1 1   43    8   16 o   97.270   0.5832   97.740   0.8294   96.790   0.8201 0.9554000 1.166000 
1 1 1   43    8   17 o   38.600   0.8989   40.380   1.1320   36.830   1.3970 3.555000 1.798000 
1 1 1   43    8   18 o   10.580   1.9390   15.700   2.8190   5.4710   2.6640 10.23000 3.878000 
1 1 1   43    8   19 o   9.0380   2.3490   9.1120   3.3310   8.9650   3.3140 0.1471000 4.698000 
1 1 1   43    8   20 o   52.120   0.6482   51.670   0.9050   52.570   0.9282 -0.8949000 1.296000 
1 1 1   43    8   21 o   31.600   0.9308   31.190   1.3490   32.010   1.2830 -0.8220000 1.862000 
1 1 1   43    8   22 o   16.330   2.0130   16.760   2.5710   15.900   3.0970 0.8529000 4.025000 
1 1 1   43    8   23 o   23.690   1.3490   25.120   1.7520   22.260   2.0530 2.862000 2.699000 
1 1 1   43    8   24 o   45.520   0.8614   45.560   1.2860   45.470   1.1460 0.8213000E-01 1.723000 
1 1 1   43    8   25 o   45.960   0.6941   46.470   0.9788   45.450   0.9843 1.015000 1.388000 
1 1 1   43    8   26 o   31.910   0.9054   31.140   1.3370   32.680   1.2210 -1.543000 1.811000 
1 1 1   43    8   27 o   13.050   2.1270   13.810   2.8260   12.300   3.1800 1.509000 4.255000 
1 1 1   43    8   28 o   31.680   0.8987   32.680   1.2110   30.690   1.3280 1.985000 1.797000 
1 1 1   43    8   29 o   25.220   1.1950   24.840   1.5640   25.600   1.8070 -0.7527000 2.390000 
1 1 1   43    8   30 o   21.850   1.4010   19.560   2.0190   24.130   1.9430 -4.577000 2.802000 
1 1 1   43    8   31 f   26.000   1.0710   27.000   1.4700   25.000   1.5590 1.991000 2.143000 
1 1 1   43    8   32 f   26.830   1.0340   26.450   1.4600   27.210   1.4640 -0.7624000 2.068000 
1 1 1   43    8   33 o   14.860   1.8820   15.820   2.3430   13.900   2.9460 1.926000 3.764000 
1 1 1   43    8   34 o   10.570   2.2320   9.4050   3.1460   11.740   3.1680 -2.330000 4.465000 
1 1 1   43    8   35 o   17.530   1.5420   19.000   2.0100   16.050   2.3390 2.947000 3.084000 
1 1 1   43    8   36 o   15.030   1.7850   15.090   2.5120   14.960   2.5350 0.1295000 3.569000 
1 1 1   43    8   37 o   11.260   2.1700   12.720   2.9320   9.8070   3.1980 2.913000 4.339000 
1 1 1   43    8   38 o   7.0170   2.0730   6.4460   2.8180   7.5880   3.0390 -1.142000 4.145000 
1 1 1   43    8   39 o   7.7640   2.1200   9.2770   3.2100   6.2500   2.7710 3.027000 4.241000 
1 1 1   43    8   40 o   12.200   2.1270   12.100   3.0160   12.290   3.0010 -0.1934000 4.255000 
1 1 1   43    8   41 o   9.9430   2.1630   12.230   2.9760   7.6520   3.1390 4.583000 4.325000 
1 1 1   43    8   42 o   7.1750   2.1120   5.8020   2.6610   8.5470   3.2790 -2.746000 4.223000 
1 1 1   43    8   43 o   11.660   2.0420   15.270   2.5370   8.0580   3.2000 7.210000 4.084000 
1 1 1   43    9    0 o   58.020   0.9262   58.020   0.9262   58.020   0.9262 0.000000 0.000000 
1 1 1   43    9    1 o   85.390   0.5824   85.450   0.8354   85.340   0.8117 0.1101000 1.165000 
1 1 1   43    9    2 o   72.720   0.5837   72.650   0.8241   72.800   0.8269 -0.1511000 1.167000 
1 1 1   43    9    3 o   26.640   1.1710   25.520   1.6740   27.760   1.6390 -2.245000 2.343000 
1 1 1   43    9    4 o   51.680   0.6573   51.550   0.9286   51.820   0.9306 -0.2729000 1.315000 
1 1 1   43    9    5 o   26.260   1.2080   24.900   1.7840   27.610   1.6300 -2.706000 2.417000 
1 1 1   43    9    6 o   40.380   0.8156   40.120   1.1770   40.640   1.1300 -0.5182000 1.631000 
1 1 1   43    9    7 o   59.510   0.6340   60.630   0.8847   58.400   0.9083 2.228000 1.268000 
1 1 1   43    9    8 f   57.900   0.6260   58.780   0.8694   57.030   0.9009 1.753000 1.252000 
1 1 1   43    9    9 f   31.990   1.0170   32.710   1.4110   31.280   1.4650 1.437000 2.034000 
1 1 1   43    9   10 o   60.770   0.6232   60.460   0.8710   61.090   0.8916 -0.6217000 1.246000 
1 1 1   43    9   11 f   8.5880   2.3560   9.9000   3.5160   7.2770   3.1360 2.623000 4.712000 
1 1 1   43    9   12 o   68.770   0.5822   68.480   0.8288   69.060   0.8180 -0.5756000 1.164000 
1 1 1   43    9   13 o   22.430   1.3190   21.920   1.8680   22.940   1.8610 -1.022000 2.637000 
1 1 1   43    9   14 o   55.610   0.6356   56.340   0.8989   54.870   0.8988 1.466000 1.271000 
1 1 1   43    9   15 o   20.160   1.5110   19.160   2.2540   21.160   2.0140 -1.999000 3.023000 
1 1 1   43    9   16 o   64.760   0.6378   64.400   0.8329   65.120   0.9663 -0.7209000 1.276000 
1 1 1   43    9   17 o   20.020   1.7390   18.910   2.6990   21.130   2.1940 -2.216000 3.478000 
1 1 1   43    9   18 o   17.420   1.9840   19.100   2.6170   15.740   2.9830 3.363000 3.968000 
1 1 1   43    9   19 o   15.530   1.8720   17.420   2.2380   13.650   3.0010 3.766000 3.744000 
1 1 1   43    9   20 o   40.370   0.7588   41.310   1.0360   39.440   1.1090 1.871000 1.518000 
1 1 1   43    9   21 o   12.540   2.2660   11.630   3.3190   13.450   3.0850 -1.815000 4.531000 
1 1 1   43    9   22 o   19.060   1.7140   18.090   2.2930   20.030   2.5490 -1.945000 3.429000 
1 1 1   43    9   23 o   54.230   0.6437   54.590   0.9043   53.880   0.9163 0.7105000 1.287000 
1 1 1   43    9   24 o   27.500   1.0880   27.560   1.5640   27.440   1.5140 0.1200000 2.177000 
1 1 1   43    9   25 f   39.500   0.7582   39.230   1.0600   39.780   1.0850 -0.5571000 1.516000 
1 1 1   43    9   26 o   32.420   0.8921   32.580   1.2520   32.250   1.2710 0.3270000 1.784000 
1 1 1   43    9   27 o   20.820   1.3370   20.780   1.9000   20.860   1.8830 -0.7435000E-01 2.675000 
1 1 1   43    9   28 o   22.570   1.3420   20.540   1.9560   24.610   1.8370 -4.065000 2.683000 
1 1 1   43    9   29 o   30.050   1.3290   36.540   1.8010   23.570   1.9540 12.97000 2.657000 
1 1 1   43    9   30 o   10.960   2.1110   14.410   2.8090   7.5040   3.1520 6.903000 4.222000 
1 1 1   43    9   31 o   15.240   1.8890   13.820   2.9090   16.670   2.4110 -2.852000 3.778000 
1 1 1   43    9   32 o   31.600   0.9077   31.330   1.2750   31.860   1.2930 -0.5369000 1.815000 
1 1 1   43    9   33 o   14.610   1.9200   12.150   3.0540   17.070   2.3260 -4.919000 3.839000 
1 1 1   43    9   34 o   18.990   1.3860   18.890   1.9120   19.080   2.0060 -0.1872000 2.771000 
1 1 1   43    9   35 o   7.0460   2.0790   6.0040   2.7320   8.0880   3.1340 -2.083000 4.158000 
1 1 1   43    9   36 o   13.710   1.8470   13.810   2.6580   13.610   2.5650 0.2014000 3.694000 
1 1 1   43    9   37 o   9.4220   2.2920   8.6700   3.3740   10.170   3.1050 -1.503000 4.585000 
1 1 1   43    9   38 o   17.610   1.4840   15.320   2.4250   19.900   1.7120 -4.586000 2.969000 
1 1 1   43    9   39 f   8.2630   2.2330   7.5870   3.0500   8.9390   3.2620 -1.352000 4.466000 
1 1 1   43    9   40 o   12.440   2.1780   13.130   2.9190   11.750   3.2320 1.384000 4.355000 
1 1 1   43    9   41 o   11.450   2.2520   11.290   3.0910   11.610   3.2750 -0.3202000 4.503000 
1 1 1   43    9   42 o   8.7490   2.2790   9.0440   3.1780   8.4540   3.2660 0.5899000 4.557000 
1 1 1   43   10    0 o   82.690   0.8348   82.690   0.8348   82.690   0.8348 0.000000 0.000000 
1 1 1   43   10    1 o   87.730   0.5836   87.950   0.8320   87.520   0.8187 0.4289000 1.167000 
1 1 1   43   10    2 o   49.430   0.6977   48.830   0.9813   50.040   0.9919 -1.202000 1.395000 
1 1 1   43   10    3 o   45.690   0.7425   44.620   1.0520   46.760   1.0480 -2.141000 1.485000 
1 1 1   43   10    4 o   57.940   0.6212   57.110   0.8756   58.770   0.8813 -1.666000 1.242000 
1 1 1   43   10    5 o   57.360   0.6553   55.470   0.9416   59.250   0.9117 -3.782000 1.311000 
1 1 1   43   10    6 o   22.660   1.3660   23.870   1.8560   21.450   2.0050 2.422000 2.732000 
1 1 1   43   10    7 o   61.270   0.6329   61.620   0.8935   60.920   0.8965 0.6973000 1.266000 
1 1 1   43   10    8 o   39.510   0.8172   38.490   1.1840   40.530   1.1270 -2.040000 1.634000 
1 1 1   43   10    9 o   39.420   0.8439   38.790   1.1980   40.050   1.1890 -1.259000 1.688000 
1 1 1   43   10   10 f   46.770   0.7255   47.280   1.0050   46.260   1.0460 1.021000 1.451000 
1 1 1   43   10   11 o   37.630   0.8432   37.670   1.1870   37.600   1.1980 0.6185000E-01 1.686000 
1 1 1   43   10   12 o   83.370   0.5748   83.900   0.8104   82.850   0.8153 1.044000 1.150000 
1 1 1   43   10   13 o   24.840   1.1930   23.750   1.7320   25.930   1.6400 -2.179000 2.386000 
1 1 1   43   10   14 o   56.730   0.6289   56.400   0.8924   57.060   0.8863 -0.6615000 1.258000 
1 1 1   43   10   15 o   14.580   2.1560   13.280   3.2960   15.880   2.7810 -2.601000 4.312000 
1 1 1   43   10   16 o   39.240   0.9872   38.230   1.3300   40.260   1.4590 -2.036000 1.974000 
1 1 1   43   10   17 o   8.5750   2.1880   11.340   3.4390   5.8060   2.7070 5.538000 4.376000 
1 1 1   43   10   18 o   25.030   1.1940   24.170   1.8000   25.900   1.5700 -1.731000 2.389000 
1 1 1   43   10   19 o   23.780   1.2070   23.390   1.7300   24.170   1.6840 -0.7855000 2.414000 
1 1 1   43   10   20 o   10.990   2.3950   11.180   3.4040   10.800   3.3700 0.3810000 4.790000 
1 1 1   43   10   21 o   22.990   1.2650   23.790   1.7530   22.190   1.8260 1.597000 2.531000 
1 1 1   43   10   22 o   23.330   1.4750   22.220   2.1380   24.430   2.0330 -2.214000 2.950000 
1 1 1   43   10   23 o   54.670   0.6209   54.000   0.8757   55.350   0.8804 -1.351000 1.242000 
1 1 1   43   10   24 o   19.360   1.4700   20.390   1.9540   18.330   2.1960 2.057000 2.940000 
1 1 1   43   10   25 o   46.910   0.6700   47.230   0.9642   46.590   0.9307 0.6375000 1.340000 
1 1 1   43   10   26 o   14.910   1.9180   14.580   2.8000   15.240   2.6200 -0.6670000 3.835000 
1 1 1   43   10   27 o   10.420   2.3560   10.310   3.3420   10.530   3.3220 -0.2185000 4.712000 
1 1 1   43   10   28 o   16.080   2.0360   17.800   2.5000   14.350   3.2130 3.453000 4.071000 
1 1 1   43   10   29 o   6.5610   2.0930   6.3120   2.8490   6.8100   3.0670 -0.4980000 4.186000 
1 1 1   43   10   30 o   31.380   0.8859   32.110   1.1930   30.650   1.3100 1.452000 1.772000 
1 1 1   43   10   31 o   9.5650   2.2920   10.130   3.2330   9.0030   3.2490 1.124000 4.583000 
1 1 1   43   10   32 o   11.570   2.1490   9.7420   3.1380   13.390   2.9370 -3.646000 4.298000 
1 1 1   43   10   33 o   7.3510   2.1480   7.2420   2.9930   7.4600   3.0830 -0.2180000 4.297000 
1 1 1   43   10   34 o   7.1570   2.0860   8.0450   3.1350   6.2690   2.7530 1.776000 4.172000 
1 1 1   43   10   35 o   12.620   1.9660   14.110   2.7550   11.120   2.8050 2.995000 3.932000 
1 1 1   43   10   36 o   10.440   2.3090   11.810   3.3000   9.0680   3.2300 2.740000 4.618000 
1 1 1   43   10   37 o   8.6840   2.2550   10.500   3.3580   6.8710   3.0110 3.625000 4.510000 
1 1 1   43   10   38 o   21.750   1.3000   22.940   1.6290   20.550   2.0270 2.392000 2.601000 
1 1 1   43   10   39 o   11.430   2.2230   11.180   3.1470   11.690   3.1400 -0.5145000 4.446000 
1 1 1   43   10   40 o   9.5810   2.2980   9.5990   3.1970   9.5630   3.3010 0.3587000E-01 4.595000 
1 1 1   43   10   41 o   10.430   2.3210   9.8890   3.2210   10.980   3.3440 -1.087000 4.643000 
1 1 1   43   10   42 o   6.6500   2.0560   6.6580   2.8750   6.6420   2.9400 0.1567000E-01 4.112000 
1 1 1   43   11    0 o   54.490   0.9759   54.490   0.9759   54.490   0.9759 0.000000 0.000000 
1 1 1   43   11    1 o   53.760   0.6810   53.540   0.9856   53.980   0.9401 -0.4362000 1.362000 
1 1 1   43   11    2 o   76.740   0.5806   76.380   0.8154   77.100   0.8268 -0.7290000 1.161000 
1 1 1   43   11    3 o   33.440   0.9432   31.060   1.4020   35.810   1.2630 -4.753000 1.886000 
1 1 1   43   11    4 o   32.080   0.9656   30.890   1.3920   33.270   1.3390 -2.384000 1.931000 
1 1 1   43   11    5 f   22.170   1.4090   23.100   1.8690   21.240   2.1090 1.863000 2.818000 
1 1 1   43   11    6 o   54.580   0.6607   53.970   0.9500   55.190   0.9186 -1.222000 1.321000 
1 1 1   43   11    7 o   57.500   0.6526   58.460   0.9181   56.540   0.9277 1.926000 1.305000 
1 1 1   43   11    8 o   56.740   0.6351   56.410   0.9013   57.070   0.8951 -0.6516000 1.270000 
1 1 1   43   11    9 o   63.590   0.6233   64.010   0.8876   63.160   0.8753 0.8483000 1.247000 
1 1 1   43   11   10 o   46.090   0.7213   45.720   1.0110   46.460   1.0290 -0.7376000 1.443000 
1 1 1   43   11   11 o   76.770   0.6180   76.670   0.8188   76.870   0.9260 -0.2073000 1.236000 
1 1 1   43   11   12 o   70.050   0.5887   69.670   0.8363   70.440   0.8287 -0.7744000 1.177000 
1 1 1   43   11   13 o   42.860   0.7538   43.480   1.0630   42.240   1.0700 1.241000 1.508000 
1 1 1   43   11   14 o   91.780   0.5790   92.380   0.8195   91.180   0.8183 1.200000 1.158000 
1 1 1   43   11   15 o   29.330   1.2700   25.500   2.0000   33.170   1.5660 -7.670000 2.540000 
1 1 1   43   11   16 o   31.470   0.9469   32.910   1.2950   30.030   1.3810 2.878000 1.894000 
1 1 1   43   11   17 o   19.720   1.5700   16.800   2.6350   22.640   1.7090 -5.841000 3.141000 
1 1 1   43   11   18 o   24.850   1.2010   24.350   1.7460   25.340   1.6510 -0.9910000 2.403000 
1 1 1   43   11   19 o   39.290   0.7942   40.350   1.0970   38.230   1.1490 2.116000 1.588000 
1 1 1   43   11   20 o   21.250   1.4070   21.490   1.8970   21.010   2.0770 0.4810000 2.813000 
1 1 1   43   11   21 o   24.620   1.1900   23.580   1.7830   25.660   1.5770 -2.074000 2.380000 
1 1 1   43   11   22 o   23.490   1.3480   24.210   1.6510   22.770   2.1300 1.443000 2.696000 
1 1 1   43   11   23 o   37.540   0.7865   37.190   1.1040   37.900   1.1200 -0.7146000 1.573000 
1 1 1   43   11   24 o   22.000   1.3320   22.670   1.8620   21.340   1.9050 1.327000 2.664000 
1 1 1   43   11   25 o   28.180   1.0000   28.940   1.3920   27.410   1.4360 1.523000 2.000000 
1 1 1   43   11   26 o   7.5010   2.1810   8.2760   3.1940   6.7260   2.9720 1.550000 4.363000 
1 1 1   43   11   27 o   15.180   1.9190   17.540   2.1890   12.820   3.1540 4.721000 3.839000 
1 1 1   43   11   28 o   32.810   0.9508   33.460   1.2320   32.160   1.4490 1.296000 1.902000 
1 1 1   43   11   29 o   6.7860   2.0780   6.7130   2.9160   6.8580   2.9620 -0.1448000 4.157000 
1 1 1   43   11   30 o   20.910   1.2430   20.870   1.8660   20.960   1.6440 -0.9598000E-01 2.487000 
1 1 1   43   11   31 o   16.810   1.6090   18.440   2.1170   15.180   2.4230 3.263000 3.218000 
1 1 1   43   11   32 o   22.960   1.2490   22.170   1.9970   23.740   1.4990 -1.565000 2.497000 
1 1 1   43   11   33 o   7.7790   2.1330   6.2340   2.7960   9.3240   3.2210 -3.090000 4.265000 
1 1 1   43   11   34 o   16.540   1.6780   19.360   1.8490   13.730   2.8000 5.622000 3.355000 
1 1 1   43   11   35 f   20.090   1.3100   20.300   1.8380   19.880   1.8690 0.4190000 2.621000 
1 1 1   43   11   36 o   14.290   1.9340   13.300   2.8690   15.280   2.5930 -1.977000 3.867000 
1 1 1   43   11   37 o   5.0550   1.7180   5.7310   2.6560   4.3790   2.1810 1.352000 3.437000 
1 1 1   43   11   38 o   10.880   2.2770   11.680   3.0770   10.080   3.3570 1.601000 4.554000 
1 1 1   43   11   39 o   16.570   1.7070   16.480   2.3820   16.650   2.4450 -0.1721000 3.414000 
1 1 1   43   11   40 o   6.9460   2.0960   7.6950   3.1040   6.1980   2.8170 1.497000 4.192000 
1 1 1   43   11   41 f   6.7690   2.0750   6.4720   2.8320   7.0670   3.0340 -0.5951000 4.151000 
1 1 1   43   11   42 o   8.7560   2.3320   10.950   3.6170   6.5660   2.9440 4.380000 4.664000 
1 1 1   43   12    0 o   75.530   0.8328   75.530   0.8328   75.530   0.8328 0.000000 0.000000 
1 1 1   43   12    1 o  105.800   0.6076  105.600   0.8580  105.900   0.8606 -0.3042000 1.215000 
1 1 1   43   12    2 o   50.300   0.7010   50.090   1.0070   50.520   0.9750 -0.4268000 1.402000 
1 1 1   43   12    3 o   45.290   0.7354   46.190   1.0560   44.400   1.0240 1.794000 1.471000 
1 1 1   43   12    4 o   39.000   0.8332   38.000   1.1720   40.000   1.1850 -2.005000 1.666000 
1 1 1   43   12    5 f   39.440   0.8461   39.290   1.1820   39.580   1.2110 -0.2852000 1.692000 
1 1 1   43   12    6 o   35.410   0.8990   33.800   1.3080   37.030   1.2330 -3.225000 1.798000 
1 1 1   43   12    7 o   86.570   0.5880   86.740   0.8277   86.400   0.8354 0.3458000 1.176000 
1 1 1   43   12    8 o   54.110   0.6560   54.780   0.9014   53.430   0.9534 1.352000 1.312000 
1 1 1   43   12    9 o   57.270   0.6274   57.020   0.8927   57.510   0.8819 -0.4920000 1.255000 
1 1 1   43   12   10 o   50.720   0.6962   51.640   0.9565   49.810   1.0120 1.829000 1.392000 
1 1 1   43   12   11 o   62.120   0.6003   61.060   0.8434   63.190   0.8544 -2.132000 1.201000 
1 1 1   43   12   12 o   78.450   0.5727   79.020   0.8128   77.880   0.8069 1.143000 1.145000 
1 1 1   43   12   13 o   31.660   0.9971   31.000   1.4720   32.310   1.3460 -1.304000 1.994000 
1 1 1   43   12   14 o   81.820   0.5762   81.210   0.8125   82.430   0.8172 -1.218000 1.152000 
1 1 1   43   12   15 o   53.940   0.6349   54.250   0.8742   53.620   0.9210 0.6309000 1.270000 
1 1 1   43   12   16 o   26.680   1.1050   27.490   1.5130   25.870   1.6110 1.618000 2.210000 
1 1 1   43   12   17 o   9.1270   2.3270   8.5940   3.3240   9.6590   3.2580 -1.065000 4.655000 
1 1 1   43   12   18 o   16.450   1.8160   13.790   2.9740   19.110   2.0840 -5.322000 3.631000 
1 1 1   43   12   19 o   35.580   0.8549   35.670   1.1830   35.500   1.2340 0.1738000 1.710000 
1 1 1   43   12   20 o   17.500   1.6800   18.170   2.1830   16.830   2.5530 1.338000 3.359000 
1 1 1   43   12   21 o   15.800   2.7280   17.590   3.7960   14.010   3.9190 3.586000 5.456000 
1 1 1   43   12   22 o   21.540   1.3650   21.880   1.9180   21.210   1.9440 0.6696000 2.731000 
1 1 1   43   12   23 o   28.580   1.0040   28.750   1.4100   28.400   1.4300 0.3517000 2.008000 
1 1 1   43   12   24 o   38.080   0.7885   38.560   1.1020   37.590   1.1280 0.9694000 1.577000 
1 1 1   43   12   25 o   24.310   1.1680   23.680   1.6730   24.950   1.6310 -1.272000 2.337000 
1 1 1   43   12   26 o   19.590   1.4270   17.890   2.1200   21.290   1.9110 -3.391000 2.855000 
1 1 1   43   12   27 f   18.920   1.4930   17.690   2.3510   20.150   1.8410 -2.460000 2.986000 
1 1 1   43   12   28 o   28.060   0.9768   27.420   1.4600   28.700   1.2980 -1.283000 1.954000 
1 1 1   43   12   29 o   12.980   1.9350   11.940   2.9570   14.020   2.4970 -2.086000 3.870000 
1 1 1   43   12   30 o   17.710   1.5390   17.430   2.1750   17.990   2.1780 -0.5671000 3.078000 
1 1 1   43   12   31 o   36.100   0.7869   35.660   1.0930   36.530   1.1320 -0.8673000 1.574000 
1 1 1   43   12   32 o   8.9390   2.2340   7.4920   3.0530   10.390   3.2620 -2.893000 4.468000 
1 1 1   43   12   33 o   6.1370   1.9660   6.2690   2.7990   6.0050   2.7610 0.2645000 3.932000 
1 1 1   43   12   34 o   7.3270   2.1500   6.8060   2.9310   7.8480   3.1450 -1.043000 4.299000 
1 1 1   43   12   35 o   15.290   1.8800   19.330   2.0190   11.250   3.1730 8.082000 3.761000 
1 1 1   43   12   36 o   22.900   1.4810   15.520   2.3880   30.270   1.7540 -14.75000 2.963000 
1 1 1   43   12   37 o   19.740   1.3780   17.610   2.0720   21.860   1.8160 -4.245000 2.755000 
1 1 1   43   12   38 o   14.970   2.0910   12.880   3.5210   17.060   2.2550 -4.174000 4.182000 
1 1 1   43   12   39 f   10.840   2.4050   11.550   3.5150   10.120   3.2830 1.425000 4.809000 
1 1 1   43   12   40 o   9.6590   2.4280   9.3420   3.5980   9.9760   3.2600 -0.6343000 4.855000 
1 1 1   43   12   41 o   7.3340   2.2320   7.2040   3.2160   7.4650   3.0960 -0.2614000 4.464000 
1 1 1   43   13    0 f   25.610   1.6730   25.610   1.6730   25.610   1.6730 0.000000 0.000000 
1 1 1   43   13    1 o   89.690   0.5845   88.620   0.8095   90.770   0.8435 -2.149000 1.169000 
1 1 1   43   13    2 o   31.910   1.0370   30.480   1.5330   33.330   1.3980 -2.842000 2.075000 
1 1 1   43   13    3 o   47.930   0.7049   47.630   1.0160   48.220   0.9774 -0.5885000 1.410000 
1 1 1   43   13    4 o   72.840   0.5927   73.120   0.8489   72.550   0.8272 0.5709000 1.185000 
1 1 1   43   13    5 o   54.350   0.6448   55.030   0.9132   53.670   0.9106 1.359000 1.290000 
1 1 1   43   13    6 o   40.540   0.8071   39.260   1.1560   41.810   1.1260 -2.555000 1.614000 
1 1 1   43   13    7 o   57.420   0.6387   57.950   0.8994   56.880   0.9070 1.064000 1.277000 
1 1 1   43   13    8 o   38.530   0.8548   37.180   1.2310   39.870   1.1860 -2.694000 1.710000 
1 1 1   43   13    9 o   37.330   0.8520   37.170   1.2070   37.480   1.2030 -0.3178000 1.704000 
1 1 1   43   13   10 o   41.120   0.8033   39.210   1.1710   43.040   1.1000 -3.831000 1.607000 
1 1 1   43   13   11 o   40.920   0.7927   40.510   1.1370   41.340   1.1050 -0.8359000 1.585000 
1 1 1   43   13   12 o   67.560   0.5821   67.400   0.8376   67.730   0.8085 -0.3239000 1.164000 
1 1 1   43   13   13 o   14.640   2.4170   16.130   3.1620   13.140   3.6550 2.990000 4.833000 
1 1 1   43   13   14 o   68.030   0.6307   66.940   0.8253   69.110   0.9538 -2.169000 1.261000 
1 1 1   43   13   15 o   37.010   0.8334   37.920   1.1100   36.100   1.2430 1.821000 1.667000 
1 1 1   43   13   16 o   24.370   1.1850   24.890   1.6510   23.860   1.7010 1.032000 2.371000 
1 1 1   43   13   17 o   27.360   1.0830   27.290   1.5810   27.420   1.4810 -0.1279000 2.166000 
1 1 1   43   13   18 o   10.250   2.3260   11.790   3.2830   8.7110   3.2970 3.077000 4.653000 
1 1 1   43   13   19 o   23.740   1.2200   22.710   1.8410   24.780   1.6020 -2.070000 2.440000 
1 1 1   43   13   20 o   12.130   2.2300   13.000   3.0110   11.270   3.2900 1.731000 4.460000 
1 1 1   43   13   21 o   24.950   1.1620   24.940   1.6980   24.960   1.5860 -0.1889000E-01 2.323000 
1 1 1   43   13   22 o   16.960   1.7790   20.600   1.8840   13.320   3.0190 7.286000 3.559000 
1 1 1   43   13   23 o   25.040   1.1360   25.490   1.5940   24.590   1.6180 0.8993000 2.271000 
1 1 1   43   13   24 o   31.300   0.8806   31.350   1.2920   31.250   1.1970 0.9952000E-01 1.761000 
1 1 1   43   13   25 o   34.320   0.7943   33.540   1.1810   35.110   1.0620 -1.563000 1.589000 
1 1 1   43   13   26 o   14.500   2.0360   13.210   3.0010   15.790   2.7520 -2.585000 4.072000 
1 1 1   43   13   27 o   19.770   1.4260   18.640   2.0760   20.900   1.9560 -2.261000 2.853000 
1 1 1   43   13   28 o   34.510   0.9079   34.260   1.2160   34.750   1.3480 -0.4920000 1.816000 
1 1 1   43   13   29 o   20.800   1.3540   20.930   1.8260   20.670   1.9990 0.2600000 2.707000 
1 1 1   43   13   30 o   19.500   1.4530   21.840   1.7840   17.160   2.2950 4.678000 2.906000 
1 1 1   43   13   31 f   33.800   0.8323   34.420   1.1290   33.170   1.2230 1.246000 1.665000 
1 1 1   43   13   32 o   25.680   1.0670   26.430   1.4730   24.940   1.5430 1.481000 2.133000 
1 1 1   43   13   33 o   15.460   1.7520   16.560   2.2020   14.350   2.7260 2.209000 3.504000 
1 1 1   43   13   34 o   8.3390   2.1390  10.0000   3.1340   6.6730   2.9120 3.330000 4.278000 
1 1 1   43   13   35 o   7.7290   2.3000   7.7800   3.3970   7.6770   3.1000 0.1025000 4.599000 
1 1 1   43   13   36 o   5.0520   1.7560   5.1250   2.5370   4.9780   2.4280 0.1471000 3.511000 
1 1 1   43   13   37 o   15.210   2.0080   19.200   2.4280   11.210   3.1980 7.989000 4.015000 
1 1 1   43   13   38 o   18.750   1.6760   17.330   2.8270   20.180   1.8010 -2.847000 3.352000 
1 1 1   43   13   39 o   8.1210   2.2440   7.7780   3.1600   8.4650   3.1880 -0.6876000 4.489000 
1 1 1   43   13   40 o   9.3370   2.3360   10.660   3.4090   8.0160   3.1940 2.641000 4.671000 
1 1 1   43   13   41 o   8.4160   2.3130   9.2590   3.3710   7.5720   3.1680 1.687000 4.626000 
1 1 1   43   14    0 o   12.600   3.2980   12.600   3.2980   12.600   3.2980 0.000000 0.000000 
1 1 1   43   14    1 o   9.4910   2.3600   7.4730   3.2140   11.510   3.4560 -4.036000 4.719000 
1 1 1   43   14    2 o   20.850   1.4960   20.210   2.1990   21.500   2.0290 -1.289000 2.992000 
1 1 1   43   14    3 o   52.750   0.6773   53.070   0.9376   52.430   0.9776 0.6420000 1.355000 
1 1 1   43   14    4 o   36.240   0.9085   36.290   1.2730   36.190   1.2970 0.1025000 1.817000 
1 1 1   43   14    5 o   32.210   0.9539   32.200   1.3580   32.230   1.3400 -0.3354000E-01 1.908000 
1 1 1   43   14    6 o   44.730   0.7504   45.670   1.0760   43.780   1.0470 1.884000 1.501000 
1 1 1   43   14    7 o   33.630   0.9215   32.980   1.3570   34.280   1.2470 -1.296000 1.843000 
1 1 1   43   14    8 o   20.380   1.5560   19.240   2.3710   21.520   2.0150 -2.281000 3.112000 
1 1 1   43   14    9 o   20.710   1.4800   19.300   2.2900   22.120   1.8770 -2.818000 2.961000 
1 1 1   43   14   10 f   43.360   0.7461   42.420   1.1000   44.300   1.0080 -1.885000 1.492000 
1 1 1   43   14   11 o   35.630   0.8897   35.660   1.2880   35.600   1.2280 0.5902000E-01 1.779000 
1 1 1   43   14   12 o   24.460   1.2190   25.060   1.6980   23.870   1.7500 1.191000 2.438000 
1 1 1   43   14   13 o   36.200   0.8604   35.600   1.2370   36.800   1.1960 -1.202000 1.721000 
1 1 1   43   14   14 o   65.310   0.5957   65.200   0.8307   65.420   0.8540 -0.2213000 1.191000 
1 1 1   43   14   15 o   22.140   1.3270   21.380   1.9700   22.900   1.7780 -1.522000 2.653000 
1 1 1   43   14   16 o   42.930   0.7540   42.890   1.0730   42.980   1.0590 -0.8999000E-01 1.508000 
1 1 1   43   14   17 o   44.980   0.7081   43.880   0.9952   46.090   1.0080 -2.209000 1.416000 
1 1 1   43   14   18 o   19.720   1.4930   21.140   1.9490   18.300   2.2620 2.845000 2.986000 
1 1 1   43   14   19 o   28.600   1.1190   26.890   1.7330   30.300   1.4150 -3.412000 2.237000 
1 1 1   43   14   20 o   8.6110   2.3440   8.1760   3.2500   9.0470   3.3780 -0.8717000 4.687000 
1 1 1   43   14   21 o   26.920   1.0250   27.170   1.4780   26.680   1.4210 0.4980000 2.050000 
1 1 1   43   14   22 o   60.640   0.6032   61.050   0.8292   60.220   0.8763 0.8224000 1.206000 
1 1 1   43   14   23 o   23.650   1.2070   22.230   1.7280   25.070   1.6870 -2.843000 2.415000 
1 1 1   43   14   24 o   22.240   1.2600   21.290   1.8170   23.200   1.7470 -1.903000 2.520000 
1 1 1   43   14   25 o   14.160   2.0160   13.400   2.8590   14.930   2.8440 -1.538000 4.033000 
1 1 1   43   14   26 o   17.540   1.6620   17.430   2.3520   17.640   2.3480 -0.2117000 3.323000 
1 1 1   43   14   27 f   9.1750   2.3350   8.3940   3.2230   9.9560   3.3800 -1.562000 4.671000 
1 1 1   43   14   28 o   37.340   0.7670   37.060   1.0370   37.620   1.1310 -0.5586000 1.534000 
1 1 1   43   14   29 o   18.370   1.5570   20.320   1.8480   16.420   2.5070 3.906000 3.115000 
1 1 1   43   14   30 o   10.540   2.1360   13.430   2.7990   7.6530   3.2260 5.774000 4.271000 
1 1 1   43   14   31 o   17.510   1.8620   22.590   2.0940   12.420   3.0790 10.17000 3.724000 
1 1 1   43   14   32 o   12.260   2.3030   10.700   3.6460   13.820   2.8160 -3.116000 4.606000 
1 1 1   43   14   33 o   8.0320   2.2890   9.3300   3.5110   6.7340   2.9390 2.596000 4.579000 
1 1 1   43   14   34 o   9.9470   2.2530   13.250   3.4520   6.6430   2.8970 6.608000 4.506000 
1 1 1   43   14   35 o   20.140   1.6870   17.490   2.7570   22.790   1.9430 -5.298000 3.373000 
1 1 1   43   14   36 o   14.260   2.1150   9.6490   3.6440   18.870   2.1470 -9.221000 4.229000 
1 1 1   43   14   37 o   6.0580   1.9500   7.1680   3.0750   4.9470   2.4000 2.221000 3.901000 
1 1 1   43   14   38 o   16.830   1.7430   18.560   2.2860   15.090   2.6320 3.464000 3.487000 
1 1 1   43   14   39 o   8.7300   2.3070   7.9250   3.2150   9.5340   3.3100 -1.609000 4.615000 
1 1 1   43   14   40 f   13.000   2.0580   17.370   2.4550   8.6440   3.3040 8.722000 4.116000 
1 1 1   43   14   41 o   9.2620   2.4400   8.2790   3.3180   10.240   3.5790 -1.964000 4.880000 
1 1 1   43   15    0 o  103.700   0.8681  103.700   0.8681  103.700   0.8681 0.000000 0.000000 
1 1 1   43   15    1 o   41.410   0.7968   42.640   1.1320   40.180   1.1220 2.462000 1.594000 
1 1 1   43   15    2 o   59.180   0.6284   58.940   0.8638   59.420   0.9128 -0.4764000 1.257000 
1 1 1   43   15    3 o   61.390   0.6282   60.980   0.8888   61.790   0.8882 -0.8089000 1.256000 
1 1 1   43   15    4 o   47.430   0.7136   46.570   1.0050   48.300   1.0130 -1.725000 1.427000 
1 1 1   43   15    5 o   32.590   0.9901   32.590   1.3640   32.600   1.4350 -0.1854000E-01 1.980000 
1 1 1   43   15    6 o   52.700   0.6782   53.110   0.9689   52.290   0.9493 0.8140000 1.356000 
1 1 1   43   15    7 o   62.120   0.6344   61.640   0.9021   62.600   0.8923 -0.9547000 1.269000 
1 1 1   43   15    8 o   32.450   0.9664   31.810   1.3960   33.080   1.3360 -1.272000 1.933000 
1 1 1   43   15    9 o   50.000   0.6878   50.600   0.9594   49.400   0.9857 1.203000 1.376000 
1 1 1   43   15   10 o   32.320   0.9580   30.330   1.3990   34.310   1.3090 -3.977000 1.916000 
1 1 1   43   15   11 o   40.210   0.8134   39.450   1.1520   40.970   1.1490 -1.517000 1.627000 
1 1 1   43   15   12 o   12.180   2.3500   10.610   3.4340   13.740   3.2080 -3.135000 4.700000 
1 1 1   43   15   13 o   46.840   0.6995   47.250   0.9921   46.440   0.9862 0.8105000 1.399000 
1 1 1   43   15   14 o   32.860   0.8891   32.310   1.2930   33.410   1.2210 -1.098000 1.778000 
1 1 1   43   15   15 o   32.980   0.9087   32.760   1.3460   33.200   1.2210 -0.4414000 1.817000 
1 1 1   43   15   16 o   26.340   1.0710   27.660   1.5200   25.020   1.5090 2.638000 2.142000 
1 1 1   43   15   17 o   14.270   2.1410   12.570   3.2660   15.970   2.7690 -3.407000 4.282000 
1 1 1   43   15   18 o   30.770   1.0060   32.000   1.3510   29.550   1.4910 2.457000 2.012000 
1 1 1   43   15   19 o   20.610   1.4640   21.240   1.8870   19.990   2.2380 1.249000 2.928000 
1 1 1   43   15   20 o   24.010   1.2100   24.160   1.6830   23.860   1.7380 0.2961000 2.420000 
1 1 1   43   15   21 o   31.590   0.9377   33.080   1.2090   30.100   1.4340 2.973000 1.875000 
1 1 1   43   15   22 o   25.640   1.1070   25.870   1.5030   25.420   1.6250 0.4513000 2.213000 
1 1 1   43   15   23 o   15.030   1.9130   15.390   2.5050   14.680   2.8920 0.7078000 3.826000 
1 1 1   43   15   24 o   39.830   0.7677   39.500   1.0670   40.150   1.1040 -0.6468000 1.535000 
1 1 1   43   15   25 o   5.3610   1.8170   4.9920   2.4190   5.7300   2.7100 -0.7382000 3.633000 
1 1 1   43   15   26 o   32.300   1.1240   32.540   1.7790   32.050   1.3740 0.4939000 2.248000 
1 1 1   43   15   27 o   30.320   1.0900   29.360   1.7790   31.270   1.2600 -1.906000 2.180000 
1 1 1   43   15   28 f   15.630   2.0750   12.970   3.5250   18.280   2.1890 -5.316000 4.149000 
1 1 1   43   15   29 o   11.620   2.3990   11.950   3.5600   11.300   3.2170 0.6568000 4.799000 
1 1 1   43   15   30 f   22.120   1.3160   21.770   1.9410   22.470   1.7790 -0.7049000 2.633000 
1 1 1   43   15   31 o   20.440   1.5850   18.690   2.6330   22.190   1.7670 -3.499000 3.171000 
1 1 1   43   15   32 o   20.170   1.3780   20.080   2.0380   20.250   1.8550 -0.1703000 2.756000 
1 1 1   43   15   33 o   17.860   1.5830   19.460   2.1090   16.270   2.3630 3.185000 3.167000 
1 1 1   43   15   34 o   6.9640   2.1240   7.8930   3.2420   6.0340   2.7450 1.859000 4.248000 
1 1 1   43   15   35 o   21.960   1.3260   21.560   2.0160   22.350   1.7220 -0.7836000 2.651000 
1 1 1   43   15   36 o   40.640   0.8521   40.580   1.3100   40.690   1.0900 -0.1142000 1.704000 
1 1 1   43   15   37 o   9.6180   2.3510   9.6910   3.3570   9.5460   3.2910 0.1448000 4.701000 
1 1 1   43   15   38 o   13.210   2.0640   9.8470   3.3760   16.570   2.3760 -6.724000 4.129000 
1 1 1   43   15   39 o   12.870   2.2320   12.120   3.2870   13.630   3.0210 -1.515000 4.464000 
1 1 1   43   15   40 o   8.1030   2.2340   9.9830   3.4440   6.2240   2.8460 3.759000 4.468000 
1 1 1   43   16    0 o   89.370   0.8268   89.370   0.8268   89.370   0.8268 0.000000 0.000000 
1 1 1   43   16    1 o   43.970   0.7770   43.450   1.0560   44.500   1.1400 -1.054000 1.554000 
1 1 1   43   16    2 o   24.080   1.3510   22.770   2.0320   25.390   1.7820 -2.618000 2.703000 
1 1 1   43   16    3 o   23.560   1.3070   22.890   1.9450   24.230   1.7480 -1.335000 2.615000 
1 1 1   43   16    4 o   11.170   2.4610   11.060   3.5150   11.270   3.4460 -0.2138000 4.922000 
1 1 1   43   16    5 o   78.610   0.5820   78.590   0.8351   78.630   0.8109 -0.4086000E-01 1.164000 
1 1 1   43   16    6 o   26.150   1.1580   25.340   1.6710   26.950   1.6040 -1.611000 2.316000 
1 1 1   43   16    7 o   49.090   0.7085   49.630   0.9821   48.540   1.0220 1.095000 1.417000 
1 1 1   43   16    8 o   24.440   1.2750   24.210   1.8080   24.670   1.7980 -0.4650000 2.550000 
1 1 1   43   16    9 o   64.260   0.5668   64.220   0.8376   64.310   0.7639 -0.8236000E-01 1.134000 
1 1 1   43   16   10 o   13.300   2.2140   14.210   3.1740   12.390   3.0870 1.820000 4.427000 
1 1 1   43   16   11 o   43.120   0.7582   43.840   1.0310   42.400   1.1120 1.438000 1.516000 
1 1 1   43   16   12 o   10.730   2.4270   9.0770   3.4230   12.370   3.4430 -3.298000 4.855000 
1 1 1   43   16   13 o   42.170   0.7963   43.700   1.0590   40.640   1.1890 3.062000 1.593000 
1 1 1   43   16   14 o   30.950   1.0200   29.370   1.4650   32.540   1.4210 -3.172000 2.041000 
1 1 1   43   16   15 o   24.960   1.2110   24.300   1.6960   25.610   1.7300 -1.306000 2.423000 
1 1 1   43   16   16 o   22.180   1.4290   24.500   1.6880   19.860   2.3060 4.640000 2.857000 
1 1 1   43   16   17 o   39.190   0.8510   38.690   1.0820   39.680   1.3140 -0.9859000 1.702000 
1 1 1   43   16   18 o   51.420   0.6529   51.990   0.8889   50.850   0.9566 1.138000 1.306000 
1 1 1   43   16   19 o   28.170   1.1710   29.560   1.7280   26.780   1.5820 2.779000 2.343000 
1 1 1   43   16   20 o   24.940   1.2970   23.150   2.0430   26.740   1.5980 -3.595000 2.594000 
1 1 1   43   16   21 o   16.960   1.9530   18.090   2.7510   15.830   2.7740 2.257000 3.907000 
1 1 1   43   16   22 o   23.940   1.3460   23.370   2.0250   24.520   1.7740 -1.151000 2.692000 
1 1 1   43   16   23 o   22.940   1.3960   24.810   1.9720   21.060   1.9760 3.754000 2.792000 
1 1 1   43   16   24 o   36.750   0.8368   36.570   1.1890   36.920   1.1770 -0.3558000 1.674000 
1 1 1   43   16   25 o   24.930   1.1760   26.480   1.5740   23.380   1.7480 3.100000 2.353000 
1 1 1   43   16   26 o   30.880   0.9834   30.550   1.4470   31.200   1.3320 -0.6469000 1.967000 
1 1 1   43   16   27 o   39.480   0.7674   38.640   1.0930   40.320   1.0770 -1.678000 1.535000 
1 1 1   43   16   28 o   6.4910   2.0910   6.7000   3.0740   6.2820   2.8370 0.4174000 4.183000 
1 1 1   43   16   29 o   24.080   1.3800   26.550   1.8510   21.610   2.0480 4.944000 2.761000 
1 1 1   43   16   30 o   25.050   1.2760   24.700   2.0410   25.400   1.5320 -0.6977000 2.552000 
1 1 1   43   16   31 o   19.870   1.4380   18.030   2.2840   21.710   1.7490 -3.680000 2.877000 
1 1 1   43   16   32 o   9.5340   2.3120   8.8300   3.3220   10.240   3.2170 -1.408000 4.624000 
1 1 1   43   16   33 o   17.000   1.8660   15.200   3.1400   18.790   2.0160 -3.589000 3.732000 
1 1 1   43   16   34 o   11.270   2.5060   10.770   3.7200   11.770   3.3610 -0.9932000 5.013000 
1 1 1   43   16   35 f   33.730   0.8956   34.160   1.2950   33.290   1.2370 0.8720000 1.791000 
1 1 1   43   16   36 o   36.190   0.8522   34.740   1.2490   37.650   1.1590 -2.910000 1.704000 
1 1 1   43   16   37 f   11.100   2.2930   9.9600   3.3920   12.240   3.0880 -2.277000 4.587000 
1 1 1   43   16   38 o   9.9730   2.3690   9.8150   3.4280   10.130   3.2710 -0.3156000 4.738000 
1 1 1   43   16   39 o   19.700   1.5870   17.060   2.5930   22.340   1.8300 -5.282000 3.174000 
1 1 1   43   16   40 o   19.500   1.6540   16.190   2.8030   22.810   1.7570 -6.615000 3.308000 
1 1 1   43   17    0 o   44.100   1.1840   44.100   1.1840   44.100   1.1840 0.000000 0.000000 
1 1 1   43   17    1 o   22.670   1.5080   21.290   2.3380   24.040   1.9060 -2.754000 3.017000 
1 1 1   43   17    2 o   10.860   2.4900   9.9880   3.4870   11.730   3.5550 -1.741000 4.979000 
1 1 1   43   17    3 o   24.780   1.5600   28.310   1.6580   21.250   2.6420 7.063000 3.119000 
1 1 1   43   17    4 o   27.350   1.3240   29.790   1.8670   24.910   1.8760 4.875000 2.647000 
1 1 1   43   17    5 o   84.780   0.6466   85.310   0.9642   84.260   0.8618 1.052000 1.293000 
1 1 1   43   17    6 o   26.100   1.4260   24.450   2.2780   27.750   1.7160 -3.299000 2.852000 
1 1 1   43   17    7 o   12.460   2.5490   11.390   3.7580   13.520   3.4450 -2.128000 5.098000 
1 1 1   43   17    8 o   42.420   0.9041   42.610   1.3430   42.230   1.2100 0.3820000 1.808000 
1 1 1   43   17    9 o   21.190   1.6900   21.240   2.5100   21.140   2.2640 0.9815000E-01 3.380000 
1 1 1   43   17   10 o   19.700   1.6970   19.050   2.5790   20.340   2.2050 -1.289000 3.394000 
1 1 1   43   17   11 o   18.300   1.8120   18.170   2.5610   18.430   2.5650 -0.2632000 3.624000 
1 1 1   43   17   12 o   7.6110   2.3010   7.7570   3.2620   7.4650   3.2470 0.2919000 4.603000 
1 1 1   43   17   13 o   18.800   1.6270   17.460   2.4740   20.130   2.1140 -2.670000 3.254000 
1 1 1   43   17   14 o   8.1740   2.4100   7.7440   3.3070   8.6040   3.5070 -0.8600000 4.820000 
1 1 1   43   17   15 o   7.0770   2.2160   5.9730   2.8280   8.1810   3.4120 -2.208000 4.432000 
1 1 1   43   17   16 o   40.710   1.0480   39.230   1.6740   42.200   1.2620 -2.964000 2.097000 
1 1 1   43   17   17 o   48.250   0.7721   49.370   1.1460   47.130   1.0350 2.243000 1.544000 
1 1 1   43   17   18 o   40.410   0.7861   39.460   1.1450   41.350   1.0780 -1.897000 1.572000 
1 1 1   43   17   19 o   39.110   0.7969   39.170   1.0990   39.060   1.1540 0.1136000 1.594000 
1 1 1   43   17   20 o   37.190   0.8427   36.480   1.2030   37.900   1.1810 -1.419000 1.685000 
1 1 1   43   17   21 o   10.270   2.0850   13.930   2.9340   6.6120   2.9640 7.322000 4.170000 
1 1 1   43   17   22 o   21.620   1.3880   19.710   2.1680   23.540   1.7320 -3.837000 2.775000 
1 1 1   43   17   23 o   24.310   1.2190   23.070   1.7810   25.550   1.6650 -2.488000 2.438000 
1 1 1   43   17   24 o   49.120   0.8062   48.460   1.1890   49.780   1.0890 -1.321000 1.612000 
1 1 1   43   17   25 o   10.710   2.5480   9.5050   3.6690   11.920   3.5350 -2.415000 5.095000 
1 1 1   43   17   26 o   25.450   1.1150   25.340   1.6110   25.570   1.5410 -0.2307000 2.230000 
1 1 1   43   17   27 o   41.860   0.7924   42.260   1.2080   41.450   1.0260 0.8115000 1.585000 
1 1 1   43   17   28 o   17.960   2.2280   14.880   3.9440   21.040   2.0750 -6.155000 4.457000 
1 1 1   43   17   29 o   21.140   1.4210   22.480   2.0910   19.800   1.9240 2.686000 2.842000 
1 1 1   43   17   30 o   9.2560   2.2930   8.0600   3.2270   10.450   3.2580 -2.393000 4.585000 
1 1 1   43   17   31 o   19.950   1.4430   19.310   2.2360   20.600   1.8250 -1.296000 2.887000 
1 1 1   43   17   32 o   25.520   1.1250   25.440   1.6690   25.610   1.5070 -0.1685000 2.249000 
1 1 1   43   17   33 o   7.9380   2.2220   6.7690   3.0220   9.1070   3.2590 -2.338000 4.444000 
1 1 1   43   17   34 o   5.4670   1.8360   5.6440   2.6760   5.2900   2.5160 0.3532000 3.673000 
1 1 1   43   17   35 o   23.030   1.2240   23.870   1.7340   22.190   1.7270 1.679000 2.447000 
1 1 1   43   17   36 o   24.830   1.1640   25.410   1.6290   24.240   1.6640 1.172000 2.329000 
1 1 1   43   17   37 o   8.0880   2.1960   6.5000   2.9330   9.6770   3.2680 -3.177000 4.392000 
1 1 1   43   17   38 o   15.890   1.8990   13.710   3.1180   18.070   2.1690 -4.358000 3.798000 
1 1 1   43   17   39 o   20.010   1.5070   19.890   2.2140   20.130   2.0450 -0.2373000 3.014000 
1 1 1   43   18    0 o   41.780   1.1530   41.780   1.1530   41.780   1.1530 0.000000 0.000000 
1 1 1   43   18    1 f   39.640   0.9099   40.380   1.2470   38.890   1.3250 1.490000 1.820000 
1 1 1   43   18    2 o   26.660   1.3420   27.290   1.8470   26.040   1.9470 1.254000 2.684000 
1 1 1   43   18    3 o   40.440   0.8646   39.020   1.2390   41.850   1.2060 -2.836000 1.729000 
1 1 1   43   18    4 o   24.030   1.4550   21.340   2.3150   26.720   1.7640 -5.383000 2.910000 
1 1 1   43   18    5 o   40.430   0.8396   41.290   1.2130   39.570   1.1610 1.720000 1.679000 
1 1 1   43   18    6 o   28.550   1.1790   28.910   1.7130   28.190   1.6190 0.7189000 2.358000 
1 1 1   43   18    7 o   16.950   1.9770   15.570   3.0330   18.330   2.5370 -2.757000 3.954000 
1 1 1   43   18    8 o   67.200   0.6299   67.190   0.8988   67.210   0.8828 -0.1867000E-01 1.260000 
1 1 1   43   18    9 o   48.010   0.7212   47.280   1.0300   48.740   1.0100 -1.456000 1.442000 
1 1 1   43   18   10 o   12.260   2.4770   11.540   3.5920   12.980   3.4110 -1.438000 4.954000 
1 1 1   43   18   11 o   22.230   1.4190   23.350   1.9670   21.110   2.0450 2.248000 2.837000 
1 1 1   43   18   12 o   35.560   0.9083   35.760   1.2820   35.370   1.2870 0.3911000 1.817000 
1 1 1   43   18   13 o   18.970   1.7550   19.540   2.3230   18.390   2.6310 1.144000 3.510000 
1 1 1   43   18   14 o   12.630   2.4000   12.430   3.4550   12.840   3.3320 -0.4089000 4.800000 
1 1 1   43   18   15 f   18.200   2.0450   23.610   2.1510   12.800   3.4790 10.81000 4.090000 
1 1 1   43   18   16 o   41.180   0.8471   40.880   1.1740   41.480   1.2220 -0.5993000 1.694000 
1 1 1   43   18   17 o   22.310   1.3890   22.340   1.9510   22.280   1.9770 0.6255000E-01 2.777000 
1 1 1   43   18   18 o   45.990   0.7322   45.280   1.0490   46.690   1.0210 -1.415000 1.464000 
1 1 1   43   18   19 o   32.850   0.9420   32.950   1.3450   32.760   1.3190 0.1878000 1.884000 
1 1 1   43   18   20 o   54.790   0.6523   55.370   0.9092   54.200   0.9356 1.172000 1.305000 
1 1 1   43   18   21 o   9.0980   2.3540   7.6300   3.2200   10.570   3.4340 -2.936000 4.707000 
1 1 1   43   18   22 o   9.8200   3.4780   9.8200   3.4780  ?   ?       ?      ? 
1 1 1   43   18   23 f   29.220   1.0020   29.530   1.4240   28.910   1.4110 0.6291000 2.005000 
1 1 1   43   18   24 o   22.130   1.3790   21.470   2.0380   22.780   1.8590 -1.306000 2.758000 
1 1 1   43   18   25 o   41.420   0.7524   40.680   1.1120   42.160   1.0140 -1.485000 1.505000 
1 1 1   43   18   26 o   6.5060   2.0480   5.6750   2.6910   7.3370   3.0890 -1.662000 4.097000 
1 1 1   43   18   27 o   37.270   0.8065   37.780   1.1280   36.760   1.1530 1.015000 1.613000 
1 1 1   43   18   28 o   7.0790   2.0580   9.2170   3.3470   4.9410   2.3940 4.276000 4.115000 
1 1 1   43   18   29 o   7.3420   2.0730   5.3790   2.5610   9.3050   3.2610 -3.926000 4.147000 
1 1 1   43   18   30 o   14.530   1.9870   14.560   2.8920   14.500   2.7260 0.5595000E-01 3.974000 
1 1 1   43   18   31 o   15.600   1.9430   19.430   2.1830   11.760   3.2140 7.661000 3.886000 
1 1 1   43   18   32 o   17.140   1.6970   17.120   2.4760   17.150   2.3230 -0.3203000E-01 3.395000 
1 1 1   43   18   33 o   7.3310   2.2110   7.8050   3.2560   6.8570   2.9900 0.9474000 4.421000 
1 1 1   43   18   34 o   11.710   2.2300   14.150   2.8790   9.2710   3.4060 4.880000 4.460000 
1 1 1   43   18   35 o   12.940   2.2450   10.990   3.6440   14.880   2.6230 -3.892000 4.489000 
1 1 1   43   18   36 o   7.6240   2.2100   7.4970   3.1390   7.7510   3.1130 -0.2531000 4.420000 
1 1 1   43   18   37 o   7.7610   2.2040   6.6470   2.9800   8.8750   3.2480 -2.229000 4.408000 
1 1 1   43   18   38 o   13.970   2.1570   13.410   3.2510   14.520   2.8370 -1.112000 4.315000 
1 1 1   43   18   39 o   14.140   2.1450   12.900   3.2990   15.380   2.7420 -2.482000 4.290000 
1 1 1   43   19    0 o   38.720   1.3050   38.720   1.3050   38.720   1.3050 0.000000 0.000000 
1 1 1   43   19    1 o   54.180   0.7171   54.100   1.0050   54.250   1.0240 -0.1468000 1.434000 
1 1 1   43   19    2 o   31.620   1.1170   30.760   1.6520   32.480   1.5030 -1.724000 2.233000 
1 1 1   43   19    3 o   54.770   0.7202   54.370   1.0480   55.160   0.9885 -0.7922000 1.440000 
1 1 1   43   19    4 o   13.380   2.3130   11.210   3.4990   15.560   3.0250 -4.354000 4.625000 
1 1 1   43   19    5 o   10.300   2.5360   10.650   3.5580   9.9490   3.6140 0.6983000 5.071000 
1 1 1   43   19    6 o   9.8150   2.4580   10.580   3.5260   9.0510   3.4250 1.529000 4.916000 
1 1 1   43   19    7 o   8.8560   2.4090   7.5320   3.2360   10.180   3.5690 -2.646000 4.818000 
1 1 1   43   19    8 o   22.070   1.4330   22.190   1.9700   21.950   2.0830 0.2446000 2.867000 
1 1 1   43   19    9 o   9.5750   2.5040   9.2770   3.5220   9.8730   3.5610 -0.5961000 5.008000 
1 1 1   43   19   10 o   20.900   1.5110   19.330   2.2800   22.470   1.9830 -3.132000 3.022000 
1 1 1   43   19   11 o   5.1370   1.7810   5.4010   2.6190   4.8730   2.4130 0.5277000 3.561000 
1 1 1   43   19   12 o   35.980   0.9502   38.250   1.2670   33.710   1.4160 4.538000 1.900000 
1 1 1   43   19   13 o   33.990   1.2320   35.000   1.6230   32.990   1.8540 2.015000 2.464000 
1 1 1   43   19   14 o   39.330   0.9444   38.910   1.3580   39.750   1.3120 -0.8424000 1.889000 
1 1 1   43   19   15 f   18.160   1.7580   18.490   2.4320   17.820   2.5410 0.6677000 3.517000 
1 1 1   43   19   16 o   36.290   0.8964   35.670   1.3230   36.910   1.2100 -1.238000 1.793000 
1 1 1   43   19   17 o   32.770   0.9552   33.360   1.3740   32.170   1.3270 1.183000 1.910000 
1 1 1   43   19   18 o   16.190   1.8990   13.980   3.0350   18.410   2.2820 -4.427000 3.797000 
1 1 1   43   19   19 o   29.300   1.0280   28.830   1.4950   29.780   1.4110 -0.9422000 2.055000 
1 1 1   43   19   20 o   47.920   0.6734   47.440   0.9752   48.390   0.9289 -0.9484000 1.347000 
1 1 1   43   19   21 o   22.990   1.3550   21.680   1.9810   24.300   1.8490 -2.623000 2.710000 
1 1 1   43   19   22 o   16.760   1.9120   19.270   2.2800   14.240   3.0700 5.032000 3.824000 
1 1 1   43   19   23 o   4.9320   1.7040   5.1630   2.5000   4.7000   2.3170 0.4631000 3.408000 
1 1 1   43   19   24 o   25.700   1.1240   25.980   1.6270   25.420   1.5520 0.5549000 2.248000 
1 1 1   43   19   25 o   33.900   0.8805   33.730   1.2910   34.060   1.1980 -0.3319000 1.761000 
1 1 1   43   19   26 o   21.300   1.3600   21.000   2.0040   21.600   1.8400 -0.6012000 2.720000 
1 1 1   43   19   27 o   31.310   0.9206   31.950   1.3170   30.670   1.2870 1.281000 1.841000 
1 1 1   43   19   28 o   6.8800   2.0990   6.9140   2.9740   6.8460   2.9620 0.6813000E-01 4.197000 
1 1 1   43   19   29 o   18.760   1.4920   19.100   2.0800   18.420   2.1400 0.6860000 2.984000 
1 1 1   43   19   30 o   22.170   1.2450   20.940   1.8680   23.410   1.6470 -2.475000 2.491000 
1 1 1   43   19   31 o   12.850   2.1970   14.660   2.9490   11.030   3.2570 3.628000 4.393000 
1 1 1   43   19   32 o   12.690   2.3420   10.670   3.7570   14.710   2.7980 -4.046000 4.684000 
1 1 1   43   19   33 o   12.030   2.2520   13.050   3.1170   11.010   3.2520 2.042000 4.505000 
1 1 1   43   19   34 o   8.3100   2.1860   6.7380   2.9610   9.8830   3.2150 -3.145000 4.371000 
1 1 1   43   19   35 o   9.7190   2.3150   9.5760   3.2590   9.8610   3.2890 -0.2850000 4.630000 
1 1 1   43   19   36 o   18.930   1.5120   17.600   2.3380   20.250   1.9200 -2.647000 3.025000 
1 1 1   43   19   37 o   12.930   2.2120   12.950   3.2460   12.910   3.0060 0.3998000E-01 4.424000 
1 1 1   43   19   38 o   22.690   1.3360   20.730   2.1070   24.650   1.6420 -3.926000 2.671000 
1 1 1   43   20    0 o   21.170   2.3320   21.170   2.3320   21.170   2.3320 0.000000 0.000000 
1 1 1   43   20    1 o   58.000   0.6715   58.270   0.9775   57.730   0.9210 0.5404000 1.343000 
1 1 1   43   20    2 f   46.940   0.7510   47.600   1.0570   46.280   1.0670 1.318000 1.502000 
1 1 1   43   20    3 o   65.060   0.6472   64.840   0.9203   65.290   0.9102 -0.4514000 1.294000 
1 1 1   43   20    4 o   12.310   2.4200   9.7370   3.5240   14.880   3.3190 -5.147000 4.841000 
1 1 1   43   20    5 o   27.760   1.1650   26.670   1.6340   28.840   1.6610 -2.168000 2.330000 
1 1 1   43   20    6 o   7.7820   2.3000   6.0530   2.8640   9.5120   3.6000 -3.460000 4.600000 
1 1 1   43   20    7 o   32.690   0.9958   34.130   1.3580   31.260   1.4570 2.866000 1.992000 
1 1 1   43   20    8 o   9.8060   2.5000   12.700   3.9090   6.9120   3.1170 5.788000 4.999000 
1 1 1   43   20    9 o   6.8530   2.1590   6.0060   2.8370   7.6990   3.2560 -1.692000 4.319000 
1 1 1   43   20   10 o   22.720   1.6020   23.700   1.8370   21.740   2.6240 1.962000 3.204000 
1 1 1   43   20   11 o   22.070   1.5600   22.430   1.9980   21.700   2.3970 0.7337000 3.120000 
1 1 1   43   20   12 f   14.790   2.2120   13.140   3.4920   16.430   2.7170 -3.288000 4.424000 
1 1 1   43   20   13 o   36.410   0.9098   35.460   1.3040   37.350   1.2690 -1.892000 1.820000 
1 1 1   43   20   14 o   40.670   0.8196   39.780   1.1990   41.570   1.1170 -1.792000 1.639000 
1 1 1   43   20   15 o   42.510   0.7645   41.970   1.1230   43.040   1.0380 -1.069000 1.529000 
1 1 1   43   20   16 o   24.380   1.2790   25.680   1.8000   23.080   1.8180 2.605000 2.558000 
1 1 1   43   20   17 o   50.440   0.6728   50.730   0.9508   50.150   0.9523 0.5878000 1.346000 
1 1 1   43   20   18 o   34.230   0.8706   34.500   1.2170   33.950   1.2450 0.5471000 1.741000 
1 1 1   43   20   19 o   23.810   1.2860   24.000   1.7420   23.630   1.8910 0.3742000 2.571000 
1 1 1   43   20   20 o   60.470   0.6121   60.250   0.8698   60.680   0.8615 -0.4237000 1.224000 
1 1 1   43   20   21 o   22.340   1.8710   18.510   3.2900   26.160   1.7830 -7.655000 3.742000 
1 1 1   43   20   22 o   25.390   1.3390   25.720   1.9030   25.060   1.8850 0.6588000 2.678000 
1 1 1   43   20   23 o   44.990   0.7010   44.280   0.9779   45.700   1.0050 -1.420000 1.402000 
1 1 1   43   20   24 o   11.270   2.2860   10.090   3.3880   12.460   3.0710 -2.365000 4.572000 
1 1 1   43   20   25 f   19.200   1.5170   18.790   2.2870   19.610   1.9920 -0.8152000 3.033000 
1 1 1   43   20   26 o   19.510   1.5480   19.680   2.4000   19.340   1.9550 0.3443000 3.096000 
1 1 1   43   20   27 o   14.510   1.9530   16.110   2.5020   12.910   2.9990 3.201000 3.905000 
1 1 1   43   20   28 o   8.6310   2.1940   6.7830   2.9300   10.480   3.2660 -3.695000 4.387000 
1 1 1   43   20   29 o   20.510   1.3220   20.930   1.8610   20.090   1.8780 0.8412000 2.644000 
1 1 1   43   20   30 o   32.980   0.9558   32.960   1.2530   33.000   1.4430 -0.4329000E-01 1.912000 
1 1 1   43   20   31 o   14.590   2.0120   17.690   2.3210   11.490   3.2870 6.203000 4.024000 
1 1 1   43   20   32 o   11.040   2.4330   12.470   3.2360   9.6110   3.6340 2.860000 4.866000 
1 1 1   43   20   33 o   12.590   2.1260   8.1330   3.2980   17.050   2.6830 -8.917000 4.251000 
1 1 1   43   20   34 o   21.630   1.3110   20.350   2.0130   22.920   1.6800 -2.576000 2.622000 
1 1 1   43   20   35 o   9.5790   2.3290   10.410   3.3360   8.7440   3.2520 1.670000 4.659000 
1 1 1   43   20   36 o   21.330   1.4150   18.560   2.2950   24.110   1.6560 -5.557000 2.830000 
1 1 1   43   20   37 o   10.850   2.3820   10.320   3.4200   11.370   3.3170 -1.053000 4.764000 
1 1 1   43   21    0 o   27.080   1.8000   27.080   1.8000   27.080   1.8000 0.000000 0.000000 
1 1 1   43   21    1 o   39.680   0.8800   39.760   1.2680   39.610   1.2210 0.1471000 1.760000 
1 1 1   43   21    2 o   42.890   0.7988   42.850   1.1240   42.940   1.1350 -0.8948000E-01 1.598000 
1 1 1   43   21    3 o   26.900   1.2200   27.670   1.6500   26.130   1.7980 1.546000 2.440000 
1 1 1   43   21    4 o   26.770   1.2790   26.670   1.8340   26.880   1.7830 -0.2094000 2.558000 
1 1 1   43   21    5 o   53.870   0.7294   53.460   0.9684   54.290   1.0910 -0.8361000 1.459000 
1 1 1   43   21    6 o   12.250   2.4810   13.380   3.4340   11.120   3.5820 2.268000 4.962000 
1 1 1   43   21    7 o   20.640   1.5430   19.360   2.3750   21.920   1.9700 -2.567000 3.085000 
1 1 1   43   21    8 o   27.190   1.2120   27.680   1.7050   26.690   1.7240 0.9955000 2.425000 
1 1 1   43   21    9 o   39.270   0.8437   39.050   1.2320   39.500   1.1530 -0.4418000 1.687000 
1 1 1   43   21   10 o   24.350   1.3170   25.310   1.8180   23.400   1.9050 1.914000 2.634000 
1 1 1   43   21   11 o   23.020   1.3820   25.010   1.8350   21.020   2.0660 3.986000 2.763000 
1 1 1   43   21   12 o   15.530   2.0080   15.740   2.7340   15.320   2.9420 0.4174000 4.017000 
1 1 1   43   21   13 o   36.970   0.8941   37.660   1.2530   36.280   1.2760 1.378000 1.788000 
1 1 1   43   21   14 o   27.860   1.1370   28.490   1.5760   27.240   1.6390 1.248000 2.274000 
1 1 1   43   21   15 o   53.460   0.6660   53.090   0.9794   53.830   0.9027 -0.7486000 1.332000 
1 1 1   43   21   16 o   43.420   0.7362   44.190   1.0260   42.650   1.0560 1.538000 1.472000 
1 1 1   43   21   17 o   27.390   1.0950   28.720   1.5020   26.060   1.5940 2.656000 2.190000 
1 1 1   43   21   18 o   39.920   0.8447   39.510   1.1390   40.330   1.2480 -0.8117000 1.689000 
1 1 1   43   21   19 o   9.2200   2.3530   9.8660   3.3140   8.5750   3.3410 1.291000 4.706000 
1 1 1   43   21   20 o   23.540   1.2420   22.850   1.8210   24.230   1.6890 -1.385000 2.484000 
1 1 1   43   21   21 o   20.160   1.5230   19.600   2.3810   20.720   1.8990 -1.117000 3.046000 
1 1 1   43   21   22 o   32.250   0.9327   33.010   1.2820   31.490   1.3550 1.517000 1.865000 
1 1 1   43   21   23 o   31.690   0.8862   30.990   1.2300   32.400   1.2760 -1.416000 1.772000 
1 1 1   43   21   24 o   7.5770   2.2160   9.5010   3.5430   5.6530   2.6640 3.848000 4.432000 
1 1 1   43   21   25 o   24.610   1.2910   23.560   2.1110   25.660   1.4850 -2.101000 2.581000 
1 1 1   43   21   26 o   18.000   1.5580   18.440   2.1770   17.570   2.2300 0.8700000 3.117000 
1 1 1   43   21   27 o   29.790   0.9582   30.260   1.3320   29.330   1.3780 0.9235000 1.916000 
1 1 1   43   21   28 o   24.480   1.1160   23.170   1.6580   25.790   1.4960 -2.624000 2.233000 
1 1 1   43   21   29 o   7.4760   2.1040   9.0540   3.2060   5.8990   2.7250 3.155000 4.208000 
1 1 1   43   21   30 o   32.130   1.0720   31.860   1.6780   32.400   1.3340 -0.5374000 2.144000 
1 1 1   43   21   31 o   7.9880   2.2730   9.2280   3.4160   6.7490   2.9990 2.479000 4.546000 
1 1 1   43   21   32 o   17.310   1.6140   16.150   2.4580   18.470   2.0940 -2.321000 3.229000 
1 1 1   43   21   33 o   12.650   2.1650   13.870   2.9790   11.420   3.1410 2.451000 4.329000 
1 1 1   43   21   34 o   11.760   2.2330   11.010   3.2800   12.500   3.0300 -1.490000 4.466000 
1 1 1   43   21   35 o   8.2960   2.2740   7.1330   3.0960   9.4580   3.3310 -2.325000 4.548000 
1 1 1   43   21   36 o   14.100   2.1240   15.310   2.8530   12.890   3.1460 2.420000 4.247000 
1 1 1   43   21   37 o   12.100   2.3210   10.620   3.4590   13.570   3.0970 -2.958000 4.643000 
1 1 1   43   22    0 o   49.160   1.0350   49.160   1.0350   49.160   1.0350 0.000000 0.000000 
1 1 1   43   22    1 o   17.740   2.0670   24.850   2.1030   10.620   3.5580 14.23000 4.133000 
1 1 1   43   22    2 o   61.800   0.6735   61.250   0.8826   62.350   1.0180 -1.099000 1.347000 
1 1 1   43   22    3 o   23.250   1.6270   25.870   2.0860   20.640   2.4970 5.229000 3.253000 
1 1 1   43   22    4 o   35.100   1.1090   36.090   1.5490   34.110   1.5870 1.983000 2.218000 
1 1 1   43   22    5 o   48.150   0.7147   47.680   1.0240   48.620   0.9970 -0.9313000 1.429000 
1 1 1   43   22    6 o   26.300   1.2520   26.110   1.7980   26.490   1.7420 -0.3817000 2.504000 
1 1 1   43   22    7 o   17.520   1.8360   18.490   2.4090   16.550   2.7720 1.942000 3.673000 
1 1 1   43   22    8 o   8.7610   2.4310   9.1850   3.4930   8.3380   3.3810 0.8474000 4.861000 
1 1 1   43   22    9 o   33.400   0.9717   33.000   1.3940   33.790   1.3540 -0.7884000 1.943000 
1 1 1   43   22   10 o   23.430   1.3510   23.300   1.9430   23.550   1.8780 -0.2508000 2.703000 
1 1 1   43   22   11 o   12.280   2.1900   15.890   2.8710   8.6750   3.3070 7.213000 4.379000 
1 1 1   43   22   12 o   37.250   0.8528   36.530   1.2070   37.970   1.2050 -1.442000 1.706000 
1 1 1   43   22   13 o   26.800   1.1870   27.180   1.6720   26.420   1.6860 0.7661000 2.375000 
1 1 1   43   22   14 o   28.800   1.0740   28.620   1.5460   28.970   1.4900 -0.3468000 2.147000 
1 1 1   43   22   15 o   54.740   0.6446   54.690   0.9148   54.790   0.9084 -0.9824000E-01 1.289000 
1 1 1   43   22   16 o   37.470   0.8073   35.730   1.1670   39.210   1.1160 -3.482000 1.615000 
1 1 1   43   22   17 o   7.5220   3.2080   7.5220   3.2080  ?   ?       ?      ? 
1 1 1   43   22   18 o   33.150   1.0880   29.510   1.6850   36.780   1.3760 -7.267000 2.175000 
1 1 1   43   22   19 o   4.6390   1.6210   4.8870   2.3840   4.3910   2.1970 0.4957000 3.242000 
1 1 1   43   22   20 o   14.140   2.0510   10.970   3.3940   17.320   2.3060 -6.350000 4.103000 
1 1 1   43   22   21 o   29.900   0.9815   29.810   1.4060   29.980   1.3700 -0.1686000 1.963000 
1 1 1   43   22   22 o   17.390   1.7680   15.130   2.8650   19.650   2.0730 -4.522000 3.536000 
1 1 1   43   22   23 o   23.000   1.2140   23.390   1.6360   22.600   1.7940 0.7886000 2.428000 
1 1 1   43   22   24 o   22.860   1.3600   20.570   2.2320   25.160   1.5550 -4.587000 2.720000 
1 1 1   43   22   25 o   5.6100   1.8200   4.2830   2.1360   6.9360   2.9480 -2.653000 3.641000 
1 1 1   43   22   26 o   21.080   1.2740   20.620   1.8480   21.540   1.7550 -0.9216000 2.548000 
1 1 1   43   22   27 o   35.560   0.8214   35.600   1.1510   35.520   1.1720 0.7331000E-01 1.643000 
1 1 1   43   22   28 o   14.660   1.9490   18.080   2.1990   11.250   3.2180 6.834000 3.898000 
1 1 1   43   22   29 o   10.750   2.3500   9.7960   3.3480   11.710   3.2980 -1.918000 4.700000 
1 1 1   43   22   30 o   30.660   1.1430   30.100   1.6710   31.230   1.5600 -1.129000 2.286000 
1 1 1   43   22   31 o   18.370   1.5830   16.490   2.4830   20.250   1.9650 -3.759000 3.167000 
1 1 1   43   22   32 o   6.3700   1.9560   4.9770   2.4230   7.7630   3.0700 -2.786000 3.911000 
1 1 1   43   22   33 o   10.590   2.2380   12.410   3.1210   8.7660   3.2070 3.648000 4.475000 
1 1 1   43   22   34 o   11.990   2.2770   11.820   3.3520   12.170   3.0810 -0.3502000 4.553000 
1 1 1   43   22   35 o   9.7830   2.3720   9.0900   3.3520   10.480   3.3560 -1.386000 4.743000 
1 1 1   43   22   36 o   11.630   2.3250   13.830   3.1670   9.4380   3.4060 4.391000 4.651000 
1 1 1   43   23    0 o   23.480   1.9350   23.480   1.9350   23.480   1.9350 0.000000 0.000000 
1 1 1   43   23    1 o   29.360   1.1050   28.830   1.5780   29.880   1.5470 -1.054000 2.210000 
1 1 1   43   23    2 o   65.180   0.6170   65.460   0.8754   64.900   0.8698 0.5563000 1.234000 
1 1 1   43   23    3 o   32.250   1.0070   30.580   1.4790   33.920   1.3660 -3.337000 2.013000 
1 1 1   43   23    4 o   10.020   2.5040   8.4890   3.4560   11.560   3.6240 -3.071000 5.007000 
1 1 1   43   23    5 o   28.240   1.2050   25.290   1.7380   31.200   1.6680 -5.905000 2.409000 
1 1 1   43   23    6 o   6.8690   2.1810   6.3650   2.9550   7.3720   3.2080 -1.007000 4.362000 
1 1 1   43   23    7 f   31.040   1.0240   30.440   1.4730   31.650   1.4220 -1.218000 2.047000 
1 1 1   43   23    8 o   9.7580   2.4280   11.330   3.5240   8.1810   3.3410 3.154000 4.856000 
1 1 1   43   23    9 f   28.900   1.0780   28.650   1.5270   29.160   1.5210 -0.5083000 2.155000 
1 1 1   43   23   10 o   24.930   1.2650   23.830   1.8870   26.030   1.6860 -2.203000 2.530000 
1 1 1   43   23   11 o   37.250   0.8419   37.170   1.2210   37.320   1.1590 -0.1417000 1.684000 
1 1 1   43   23   12 o   36.020   0.8808   34.820   1.2670   37.210   1.2240 -2.390000 1.762000 
1 1 1   43   23   13 o   19.650   1.6080   19.240   2.3640   20.060   2.1800 -0.8195000 3.215000 
1 1 1   43   23   14 o   8.8730   2.3350   6.9530   3.1130   10.790   3.4810 -3.840000 4.670000 
1 1 1   43   23   15 o   23.140   1.2960   22.710   1.8840   23.570   1.7810 -0.8624000 2.593000 
1 1 1   43   23   16 o   36.480   0.8988   36.370   1.1490   36.600   1.3820 -0.2349000 1.798000 
1 1 1   43   23   17 o   46.640   0.7689   46.790   1.0200   46.490   1.1510 0.2915000 1.538000 
1 1 1   43   23   18 o   12.290   2.3010   12.150   3.2700   12.420   3.2370 -0.2670000 4.602000 
1 1 1   43   23   19 o   17.490   1.7920   17.980   2.6240   17.000   2.4430 0.9811000 3.585000 
1 1 1   43   23   20 o   16.180   1.8190   16.850   2.5390   15.510   2.6070 1.335000 3.639000 
1 1 1   43   23   21 o   10.450   2.1770   7.6690   3.1670   13.230   2.9880 -5.564000 4.354000 
1 1 1   43   23   22 o   26.000   1.2400   28.110   1.5500   23.890   1.9370 4.222000 2.480000 
1 1 1   43   23   23 o   13.840   2.0750   17.130   2.4930   10.540   3.3170 6.594000 4.149000 
1 1 1   43   23   24 o   6.4820   2.0300   5.6190   2.6460   7.3440   3.0800 -1.725000 4.060000 
1 1 1   43   23   25 o   10.530   2.2760   10.130   3.2580   10.930   3.1800 -0.8085000 4.553000 
1 1 1   43   23   26 o   6.7410   2.0750   6.8530   2.9700   6.6300   2.8990 0.2228000 4.150000 
1 1 1   43   23   27 o   32.590   0.8644   32.870   1.2430   32.300   1.2020 0.5692000 1.729000 
1 1 1   43   23   28 o   13.240   2.3800   13.190   3.6920   13.290   3.0050 -0.1025000 4.761000 
1 1 1   43   23   29 o   11.560   2.5940   11.190   3.7680   11.930   3.5650 -0.7340000 5.187000 
1 1 1   43   23   30 o   16.590   2.1100   19.130   2.7490   14.050   3.2030 5.081000 4.221000 
1 1 1   43   23   31 o   7.6270   2.1690   8.6650   3.2060   6.5900   2.9210 2.075000 4.337000 
1 1 1   43   23   32 o   7.5090   2.2050   7.7510   3.1810   7.2660   3.0550 0.4847000 4.410000 
1 1 1   43   23   33 o   11.740   2.2970   12.210   3.2440   11.270   3.2530 0.9341000 4.594000 
1 1 1   43   23   34 o   11.620   2.3520   10.880   3.4400   12.360   3.2070 -1.474000 4.703000 
1 1 1   43   23   35 o   19.340   1.6140   17.880   2.5080   20.810   2.0310 -2.927000 3.227000 
1 1 1   43   24    0 o   7.6920   3.3000   7.6920   3.3000   7.6920   3.3000 0.000000 0.000000 
1 1 1   43   24    1 o   20.100   1.6010   18.730   2.4080   21.470   2.1120 -2.741000 3.203000 
1 1 1   43   24    2 o   43.170   0.7899   42.570   1.1260   43.780   1.1080 -1.210000 1.580000 
1 1 1   43   24    3 f   22.830   1.3540   21.930   1.9730   23.730   1.8560 -1.799000 2.709000 
1 1 1   43   24    4 o   23.480   1.4170   24.450   1.8770   22.520   2.1230 1.932000 2.834000 
1 1 1   43   24    5 o   24.100   1.2990   23.430   1.8830   24.770   1.7890 -1.336000 2.597000 
1 1 1   43   24    6 o   11.610   2.4730   12.170   3.5360   11.060   3.4580 1.103000 4.946000 
1 1 1   43   24    7 o   36.990   0.8648   36.230   1.2640   37.750   1.1800 -1.514000 1.730000 
1 1 1   43   24    8 f   21.070   1.4710   20.960   2.1940   21.180   1.9610 -0.2165000 2.943000 
1 1 1   43   24    9 o   33.410   0.9397   33.070   1.3440   33.740   1.3140 -0.6698000 1.879000 
1 1 1   43   24   10 o   26.220   1.1730   25.650   1.6870   26.790   1.6310 -1.140000 2.346000 
1 1 1   43   24   11 o   41.960   0.7823   42.000   1.1170   41.920   1.0960 0.7327000E-01 1.565000 
1 1 1   43   24   12 o   16.090   1.9700   18.050   2.3220   14.120   3.1830 3.925000 3.940000 
1 1 1   43   24   13 o   7.5490   2.2870   7.7910   3.3110   7.3080   3.1570 0.4840000 4.575000 
1 1 1   43   24   14 o   13.770   2.4350   17.680   3.1580   9.8640   3.7070 7.815000 4.870000 
1 1 1   43   24   15 o   17.480   2.0270   19.740   2.0590   15.220   3.4930 4.525000 4.055000 
1 1 1   43   24   16 o   32.610   1.0350   31.120   1.3250   34.110   1.5900 -2.989000 2.070000 
1 1 1   43   24   17 o   50.890   0.6759   50.850   0.9659   50.920   0.9456 -0.7636000E-01 1.352000 
1 1 1   43   24   18 o   28.690   1.0420   28.590   1.5270   28.790   1.4190 -0.1952000 2.084000 
1 1 1   43   24   19 o   25.000   1.1680   25.290   1.6550   24.710   1.6490 0.5755000 2.336000 
1 1 1   43   24   20 o   9.9800   2.3830   9.3490   3.3900   10.610   3.3500 -1.263000 4.766000 
1 1 1   43   24   21 o   18.740   1.6310   20.280   2.2930   17.210   2.3220 3.072000 3.263000 
1 1 1   43   24   22 o   25.310   1.2660   26.870   1.8770   23.750   1.6990 3.119000 2.532000 
1 1 1   43   24   23 o   10.660   2.2150   12.800   3.0340   8.5320   3.2270 4.264000 4.429000 
1 1 1   43   24   24 o   8.3970   2.1620   10.450   3.2520   6.3420   2.8500 4.108000 4.324000 
1 1 1   43   24   25 o   16.110   1.7950   13.770   2.9610   18.440   2.0300 -4.669000 3.591000 
1 1 1   43   24   26 o   9.1410   2.3370   9.9750   3.3820   8.3060   3.2270 1.669000 4.675000 
1 1 1   43   24   27 o   14.490   2.2430   12.530   3.8120   16.440   2.3630 -3.908000 4.485000 
1 1 1   43   24   28 o   23.330   1.4080   23.270   2.1110   23.390   1.8620 -0.1255000 2.815000 
1 1 1   43   24   29 o   21.410   1.4200   20.880   1.9930   21.950   2.0220 -1.065000 2.839000 
1 1 1   43   24   30 o   15.590   1.8550   14.570   2.8270   16.610   2.4030 -2.040000 3.710000 
1 1 1   43   24   31 o   13.140   2.0920   11.430   3.2950   14.860   2.5790 -3.431000 4.184000 
1 1 1   43   24   32 o   10.420   2.3530   10.890   3.3420   9.9530   3.3130 0.9377000 4.706000 
1 1 1   43   24   33 o   14.050   2.1060   14.340   2.9490   13.750   3.0090 0.5948000 4.213000 
1 1 1   43   24   34 o   7.5740   2.2340   8.6360   3.3760   6.5110   2.9280 2.125000 4.469000 
1 1 1   43   25    0 o   34.170   1.3770   34.170   1.3770   34.170   1.3770 0.000000 0.000000 
1 1 1   43   25    1 o   10.340   2.5210   11.180   3.6560   9.5050   3.4710 1.676000 5.041000 
1 1 1   43   25    2 o   33.390   0.9588   33.170   1.3750   33.600   1.3370 -0.4259000 1.918000 
1 1 1   43   25    3 o   18.580   1.7000   17.220   2.5830   19.950   2.2110 -2.734000 3.400000 
1 1 1   43   25    4 o   21.010   1.5300   21.320   2.0930   20.710   2.2320 0.6056000 3.060000 
1 1 1   43   25    5 o   12.480   2.3130   10.210   3.4250   14.750   3.1110 -4.536000 4.627000 
1 1 1   43   25    6 o   30.940   1.0320   30.600   1.4740   31.270   1.4450 -0.6684000 2.064000 
1 1 1   43   25    7 o   47.840   0.7129   48.860   0.9787   46.810   1.0370 2.053000 1.426000 
1 1 1   43   25    8 o   14.310   2.1880   12.870   3.3210   15.750   2.8480 -2.876000 4.375000 
1 1 1   43   25    9 o   20.760   1.4600   21.310   1.9590   20.210   2.1650 1.097000 2.920000 
1 1 1   43   25   10 o   7.8720   2.3060   7.9750   3.2780   7.7700   3.2440 0.2052000 4.612000 
1 1 1   43   25   11 o   29.860   1.0250   29.340   1.4550   30.380   1.4430 -1.041000 2.050000 
1 1 1   43   25   12 o   16.280   2.4570   14.020   3.9090   18.540   2.9770 -4.519000 4.913000 
1 1 1   43   25   13 o   12.830   2.2900   9.4210   3.7140   16.230   2.6810 -6.813000 4.581000 
1 1 1   43   25   14 o   20.660   1.7700   17.830   3.1110   23.500   1.6880 -5.676000 3.540000 
1 1 1   43   25   15 o   21.410   1.3800   21.290   1.9960   21.530   1.9050 -0.2326000 2.759000 
1 1 1   43   25   16 o   15.770   1.8870   17.690   2.3230   13.840   2.9730 3.851000 3.773000 
1 1 1   43   25   17 o   5.3710   1.8240   5.4170   2.5920   5.3250   2.5680 0.9167000E-01 3.649000 
1 1 1   43   25   18 o   6.4340   2.9280  ?   ?    6.4340   2.9280      ?      ? 
1 1 1   43   25   19 o   17.680   1.9790   23.620   1.6910   11.730   3.5790 11.90000 3.958000 
1 1 1   43   25   20 o   9.9810   2.2970   7.9640   3.3200   12.000   3.1750 -4.034000 4.594000 
1 1 1   43   25   21 f   5.9520   1.9280   5.7900   2.7010   6.1130   2.7520 -0.3235000 3.856000 
1 1 1   43   25   22 o   19.520   1.3920   18.590   2.0810   20.450   1.8500 -1.864000 2.785000 
1 1 1   43   25   23 o   15.850   1.7370   14.310   2.7880   17.380   2.0740 -3.075000 3.475000 
1 1 1   43   25   24 o   6.4630   2.0270   6.4700   2.8710   6.4550   2.8610 0.1462000E-01 4.053000 
1 1 1   43   25   25 f   18.010   1.7030   16.060   2.5640   19.960   2.2430 -3.901000 3.407000 
1 1 1   43   25   26 o   9.5000   2.4360   7.9620   3.3180   11.040   3.5690 -3.076000 4.873000 
1 1 1   43   25   27 o   8.0240   2.3890   9.0880   3.6210   6.9610   3.1170 2.127000 4.778000 
1 1 1   43   25   28 o   12.450   2.1890   11.100   3.3840   13.790   2.7790 -2.693000 4.379000 
1 1 1   43   25   29 f   25.150   1.1360   23.660   1.7640   26.650   1.4330 -2.991000 2.272000 
1 1 1   43   25   30 o   16.300   1.7720   16.220   2.5320   16.390   2.4800 -0.1617000 3.544000 
1 1 1   43   25   31 o   7.9230   2.2330   8.7640   3.2980   7.0830   3.0100 1.681000 4.466000 
1 1 1   43   25   32 o   18.440   1.5990   17.250   2.5320   19.630   1.9540 -2.380000 3.198000 
1 1 1   43   25   33 o   13.660   2.1460   13.550   3.0730   13.770   2.9960 -0.2201000 4.292000 
1 1 1   43   26    0 o   14.860   3.1490   14.860   3.1490   14.860   3.1490 0.000000 0.000000 
1 1 1   43   26    1 o   12.450   2.3480   10.500   3.5690   14.400   3.0510 -3.899000 4.696000 
1 1 1   43   26    2 o   14.530   2.1830   16.930   2.7800   12.130   3.3670 4.797000 4.367000 
1 1 1   43   26    3 o   11.030   2.2350   14.730   3.1300   7.3310   3.1930 7.397000 4.471000 
1 1 1   43   26    4 o   15.990   1.9260   18.280   2.3930   13.710   3.0170 4.572000 3.851000 
1 1 1   43   26    5 o   13.510   2.2840   14.240   3.0430   12.780   3.4060 1.462000 4.568000 
1 1 1   43   26    6 o   26.740   1.1400   26.570   1.5680   26.920   1.6560 -0.3482000 2.281000 
1 1 1   43   26    7 o   43.600   0.7784   43.400   1.1210   43.790   1.0800 -0.3866000 1.557000 
1 1 1   43   26    8 o   18.110   1.7060   17.300   2.5000   18.910   2.3220 -1.617000 3.412000 
1 1 1   43   26    9 o   19.290   2.2620   14.260   4.0420   24.310   2.0310 -10.05000 4.523000 
1 1 1   43   26   10 o   16.910   1.8090   15.380   2.7370   18.450   2.3650 -3.065000 3.617000 
1 1 1   43   26   11 o   19.710   1.5290   19.470   2.2030   19.950   2.1210 -0.4792000 3.058000 
1 1 1   43   26   12 o   9.6930   2.4190   9.2060   3.4350   10.180   3.4070 -0.9734000 4.838000 
1 1 1   43   26   13 f   19.210   1.5080   18.280   2.1940   20.140   2.0700 -1.862000 3.016000 
1 1 1   43   26   14 o   15.470   1.9040   17.090   2.4280   13.840   2.9320 3.255000 3.807000 
1 1 1   43   26   15 o   23.500   1.2980   23.420   1.8990   23.590   1.7710 -0.1716000 2.597000 
1 1 1   43   26   16 o   17.390   1.7430   16.920   2.6950   17.860   2.2120 -0.9429000 3.487000 
1 1 1   43   26   17 o   18.810   1.7320   17.040   2.3410   20.580   2.5530 -3.546000 3.463000 
1 1 1   43   26   18 o   17.950   1.9990   13.480   3.4560   22.420   2.0110 -8.936000 3.998000 
1 1 1   43   26   19 o   19.000   1.5960   19.540   2.0860   18.450   2.4170 1.086000 3.192000 
1 1 1   43   26   20 o   16.450   1.7410   18.940   1.9990   13.970   2.8510 4.969000 3.482000 
1 1 1   43   26   21 o   7.6550   2.2100   7.0480   3.0500   8.2620   3.1990 -1.214000 4.420000 
1 1 1   43   26   22 o   12.910   2.0980   13.510   2.8440   12.310   3.0850 1.200000 4.196000 
1 1 1   43   26   23 o   16.450   1.7540   15.320   2.7880   17.580   2.1270 -2.264000 3.507000 
1 1 1   43   26   24 o   22.170   1.3090   23.750   1.7280   20.580   1.9670 3.168000 2.618000 
1 1 1   43   26   25 o   26.320   1.5370   31.210   1.4910   21.430   2.6870 9.787000 3.073000 
1 1 1   43   26   26 o   19.400   1.4580   21.150   1.9710   17.650   2.1490 3.497000 2.916000 
1 1 1   43   26   27 o   9.6180   2.2870   8.0820   3.1730   11.150   3.2950 -3.071000 4.574000 
1 1 1   43   26   28 o   22.060   1.4140   18.430   2.2380   25.690   1.7270 -7.255000 2.827000 
1 1 1   43   26   29 o   19.840   1.4370   20.880   1.9720   18.790   2.0900 2.089000 2.873000 
1 1 1   43   26   30 o   14.030   2.0460   12.010   3.2610   16.050   2.4720 -4.038000 4.092000 
1 1 1   43   26   31 o   11.610   2.2830   9.7490   3.3990   13.470   3.0490 -3.722000 4.566000 
1 1 1   43   26   32 o   8.0200   2.2230   6.7370   2.9890   9.3040   3.2930 -2.567000 4.447000 
1 1 1   43   27    0 o   53.070   0.9566   53.070   0.9566   53.070   0.9566 0.000000 0.000000 
1 1 1   43   27    1 f   20.030   1.5600   20.580   2.1260   19.470   2.2830 1.109000 3.120000 
1 1 1   43   27    2 o   19.210   1.8370   17.570   2.6510   20.860   2.5450 -3.286000 3.675000 
1 1 1   43   27    3 o   14.420   2.1540   13.630   3.1720   15.210   2.9170 -1.582000 4.309000 
1 1 1   43   27    4 o   25.100   1.2290   24.970   1.8330   25.230   1.6360 -0.2630000 2.457000 
1 1 1   43   27    5 o   29.860   1.0450   29.470   1.5220   30.260   1.4310 -0.7891000 2.089000 
1 1 1   43   27    6 o   33.570   1.0260   32.120   1.6280   35.020   1.2500 -2.899000 2.052000 
1 1 1   43   27    7 o   28.190   1.1140   28.040   1.6620   28.330   1.4840 -0.2857000 2.229000 
1 1 1   43   27    8 o   7.2530   2.2040   7.2810   3.1430   7.2260   3.0910 0.5446000E-01 4.408000 
1 1 1   43   27    9 o   30.470   1.0990   31.380   1.4820   29.560   1.6220 1.822000 2.197000 
1 1 1   43   27   10 o   12.010   2.3350   12.820   3.3260   11.190   3.2770 1.631000 4.669000 
1 1 1   43   27   11 o   8.7190   2.1870   5.9840   2.7840   11.450   3.3730 -5.470000 4.373000 
1 1 1   43   27   12 o   34.880   0.8618   35.560   1.2380   34.200   1.2000 1.368000 1.724000 
1 1 1   43   27   13 o   5.8470   1.9430   5.9850   2.7840   5.7090   2.7100 0.2763000 3.885000 
1 1 1   43   27   14 o   4.4610   1.5770   4.2850   2.1500   4.6370   2.3070 -0.3515000 3.154000 
1 1 1   43   27   15 o   18.890   1.7690   23.420   1.7480   14.360   3.0770 9.068000 3.539000 
1 1 1   43   27   16 o   20.580   1.7170   16.010   2.6070   25.160   2.2350 -9.153000 3.434000 
1 1 1   43   27   17 o   7.4650   2.2200   5.7300   2.7780   9.1990   3.4640 -3.470000 4.440000 
1 1 1   43   27   18 o   7.2700   2.1000   5.3100   2.5400   9.2300   3.3460 -3.920000 4.201000 
1 1 1   43   27   19 o   21.580   1.2630   22.910   1.6980   20.250   1.8720 2.652000 2.527000 
1 1 1   43   27   20 o   10.610   2.2440   9.7570   3.3630   11.470   2.9710 -1.711000 4.487000 
1 1 1   43   27   21 o   14.400   1.9390   17.490   2.1710   11.310   3.2130 6.178000 3.878000 
1 1 1   43   27   22 f   15.520   1.8790   11.950   3.2250   19.090   1.9310 -7.145000 3.759000 
1 1 1   43   27   23 o   13.910   2.2680   12.660   3.6500   15.160   2.6940 -2.496000 4.537000 
1 1 1   43   27   24 o   22.660   1.2740   22.510   1.8340   22.800   1.7680 -0.2900000 2.547000 
1 1 1   43   27   25 f   17.980   1.5030   17.250   2.0780   18.720   2.1720 -1.469000 3.006000 
1 1 1   43   27   26 o   4.5890   1.6010   5.0170   2.4310   4.1600   2.0830 0.8578000 3.201000 
1 1 1   43   27   27 o   7.5630   2.2100   8.0000   3.2060   7.1270   3.0430 0.8732000 4.420000 
1 1 1   43   27   28 o   12.180   2.2070   10.590   3.2960   13.770   2.9380 -3.182000 4.415000 
1 1 1   43   27   29 f   9.2240   2.3340   8.4440   3.3130  10.0000   3.2890 -1.560000 4.668000 
1 1 1   43   27   30 o   9.2260   2.3550   9.2490   3.3510   9.2020   3.3110 0.4726000E-01 4.711000 
1 1 1   43   27   31 o   16.480   1.9080   16.390   2.8880   16.580   2.4930 -0.1862000 3.815000 
1 1 1   43   28    0 o   29.410   1.5330   29.410   1.5330   29.410   1.5330 0.000000 0.000000 
1 1 1   43   28    1 o   11.350   2.4070   12.350   3.3520   10.350   3.4550 2.000000 4.814000 
1 1 1   43   28    2 o   7.0530   2.1490   6.5400   2.9290   7.5660   3.1470 -1.026000 4.299000 
1 1 1   43   28    3 o   21.670   1.4120   21.520   2.0780   21.820   1.9120 -0.2995000 2.824000 
1 1 1   43   28    4 o   25.430   1.2100   26.160   1.6150   24.700   1.8010 1.469000 2.420000 
1 1 1   43   28    5 o   34.110   0.8893   33.580   1.2520   34.640   1.2640 -1.060000 1.779000 
1 1 1   43   28    6 o   34.480   0.9247   34.340   1.2860   34.610   1.3290 -0.2666000 1.849000 
1 1 1   43   28    7 o   10.210   2.3880   10.490   3.3080   9.9340   3.4450 0.5520000 4.777000 
1 1 1   43   28    8 f   8.7440   2.3590   8.1320   3.2590   9.3560   3.4110 -1.224000 4.718000 
1 1 1   43   28    9 o   7.4080   2.2180   7.2910   3.0840   7.5250   3.1900 -0.2346000 4.437000 
1 1 1   43   28   10 o   9.9340   2.4240   10.520   3.4330   9.3440   3.4220 1.180000 4.847000 
1 1 1   43   28   11 o   34.020   0.9294   32.030   1.3620   36.010   1.2650 -3.974000 1.859000 
1 1 1   43   28   12 o   18.770   1.6920   20.310   2.1810   17.220   2.5880 3.092000 3.384000 
1 1 1   43   28   13 o   45.460   0.9065   50.690   1.4190   40.240   1.1280 10.45000 1.813000 
1 1 1   43   28   14 o   13.060   2.0050   7.7310   3.3670   18.390   2.1770 -10.66000 4.009000 
1 1 1   43   28   15 f   12.020   2.2790   10.560   3.2310   13.490   3.2150 -2.931000 4.558000 
1 1 1   43   28   16 o   18.700   1.4930   19.100   2.0760   18.300   2.1470 0.8047000 2.986000 
1 1 1   43   28   17 o   9.3090   2.3670   10.140   3.4510   8.4790   3.2400 1.660000 4.734000 
1 1 1   43   28   18 o   23.020   1.1990   24.630   1.6250   21.410   1.7630 3.217000 2.398000 
1 1 1   43   28   19 o   13.890   2.0160   12.190   3.1430   15.590   2.5240 -3.400000 4.031000 
1 1 1   43   28   20 o   7.8660   2.2460   8.0800   3.2290   7.6510   3.1230 0.4286000 4.492000 
1 1 1   43   28   21 o   23.500   1.3590   23.180   2.1770   23.820   1.6270 -0.6354000 2.718000 
1 1 1   43   28   22 o   21.070   1.6350   19.300   2.6040   22.850   1.9790 -3.554000 3.270000 
1 1 1   43   28   23 o   7.2480   2.2320   8.7490   3.5820   5.7480   2.6620 3.001000 4.463000 
1 1 1   43   28   24 o   8.4440   2.3280   9.0720   3.2670   7.8170   3.3180 1.255000 4.656000 
1 1 1   43   28   25 o   12.370   2.2080   11.750   3.2570   12.990   2.9820 -1.241000 4.415000 
1 1 1   43   28   26 o   22.760   1.2100   22.580   1.6620   22.930   1.7600 -0.3435000 2.421000 
1 1 1   43   28   27 o   6.2860   1.9950   6.8430   2.9600   5.7290   2.6740 1.114000 3.989000 
1 1 1   43   28   28 o   22.730   1.2580   24.310   1.6510   21.160   1.8990 3.152000 2.516000 
1 1 1   43   28   29 o   6.9340   2.1560   7.6330   3.2330   6.2340   2.8520 1.399000 4.312000 
1 1 1   43   28   30 o   14.960   2.0440   14.740   3.1270   15.170   2.6320 -0.4307000 4.087000 
1 1 1   43   29    0 o   38.810   1.0920   38.810   1.0920   38.810   1.0920 0.000000 0.000000 
1 1 1   43   29    1 o   29.430   1.0130   29.480   1.4320   29.370   1.4330 0.1063000 2.026000 
1 1 1   43   29    2 o   12.700   2.3670   11.560   3.4950   13.850   3.1940 -2.292000 4.735000 
1 1 1   43   29    3 o   32.080   0.9266   32.440   1.2840   31.730   1.3360 0.7120000 1.853000 
1 1 1   43   29    4 o   7.6650   2.1830   6.2140   2.8520   9.1170   3.3050 -2.903000 4.365000 
1 1 1   43   29    5 o   15.930   1.9180   17.010   2.5110   14.850   2.9000 2.158000 3.835000 
1 1 1   43   29    6 o   10.790   2.4100   9.6320   3.5750   11.940   3.2320 -2.309000 4.820000 
1 1 1   43   29    7 o   19.970   1.5300   17.700   2.4730   22.240   1.8020 -4.543000 3.060000 
1 1 1   43   29    8 o   5.9940   1.9640   5.5900   2.6440   6.3990   2.9040 -0.8083000 3.928000 
1 1 1   43   29    9 o   15.450   2.3230   10.960   4.1510   19.930   2.0900 -8.970000 4.647000 
1 1 1   43   29   10 o   14.830   2.2760   15.820   3.1080   13.830   3.3260 1.986000 4.552000 
1 1 1   43   29   11 o   41.650   0.7853   42.240   1.0960   41.060   1.1250 1.182000 1.571000 
1 1 1   43   29   12 o   13.370   2.3730   17.170   3.0750   9.5790   3.6160 7.588000 4.747000 
1 1 1   43   29   13 o   27.290   1.0600   27.480   1.4700   27.100   1.5270 0.3836000 2.119000 
1 1 1   43   29   14 o   7.8410   2.2830   7.9540   3.2880   7.7270   3.1690 0.2266000 4.567000 
1 1 1   43   29   15 o   8.6050   2.3350   9.5540   3.4430   7.6550   3.1540 1.899000 4.670000 
1 1 1   43   29   16 o   18.460   1.4940   17.160   2.2330   19.760   1.9850 -2.608000 2.988000 
1 1 1   43   29   17 o   13.720   1.9910   13.930   2.7860   13.520   2.8450 0.4172000 3.982000 
1 1 1   43   29   18 o   15.200   1.9590   14.820   2.9020   15.590   2.6310 -0.7701000 3.917000 
1 1 1   43   29   19 f   14.940   2.0660   17.140   2.5490   12.740   3.2510 4.400000 4.131000 
1 1 1   43   29   20 o   25.580   1.1690   25.310   1.7150   25.850   1.5880 -0.5385000 2.337000 
1 1 1   43   29   21 o   24.760   1.8530   21.920   3.2440   27.600   1.7930 -5.686000 3.707000 
1 1 1   43   29   22 o   14.690   2.0770   19.160   1.9460   10.220   3.6690 8.948000 4.153000 
1 1 1   43   29   23 f   4.9600   1.7000   5.1230   2.4560   4.7980   2.3520 0.3252000 3.401000 
1 1 1   43   29   24 f   9.2040   2.2370   7.1930   3.0390   11.220   3.2830 -4.023000 4.474000 
1 1 1   43   29   25 o   8.2820   2.2460   7.5360   3.0310   9.0290   3.3160 -1.493000 4.493000 
1 1 1   43   29   26 o   8.0960   2.1530   5.9550   2.8120   10.240   3.2610 -4.281000 4.306000 
1 1 1   43   29   27 o   9.0120   2.3630   10.360   3.5350   7.6620   3.1370 2.701000 4.726000 
1 1 1   43   29   28 o   15.710   1.7230   16.560   2.1920   14.850   2.6590 1.715000 3.446000 
1 1 1   43   29   29 o   6.5150   2.0610   6.2990   2.8440   6.7300   2.9830 -0.4305000 4.121000 
1 1 1   43   30    0 o   26.740   1.6760   26.740   1.6760   26.740   1.6760 0.000000 0.000000 
1 1 1   43   30    1 f   36.180   0.8271   35.550   1.1720   36.800   1.1680 -1.246000 1.654000 
1 1 1   43   30    2 o   22.840   1.2100   24.880   1.5630   20.800   1.8470 4.078000 2.420000 
1 1 1   43   30    3 o   20.600   1.5310   23.170   2.0560   18.020   2.2680 5.155000 3.061000 
1 1 1   43   30    4 o   15.600   2.1300   19.850   2.2580   11.350   3.6120 8.500000 4.260000 
1 1 1   43   30    5 o   16.680   1.8810   17.290   2.7720   16.070   2.5430 1.215000 3.762000 
1 1 1   43   30    6 o   17.740   1.9550   18.730   2.6320   16.760   2.8900 1.974000 3.909000 
1 1 1   43   30    7 o   12.700   2.3290   10.520   3.8330   14.880   2.6460 -4.360000 4.658000 
1 1 1   43   30    8 o   13.880   2.3670   15.120   3.1810   12.640   3.5050 2.477000 4.733000 
1 1 1   43   30    9 f   16.280   1.9360   18.580   2.3990   13.990   3.0380 4.594000 3.871000 
1 1 1   43   30   10 o   7.4870   2.1810   9.0680   3.3830   5.9060   2.7530 3.162000 4.362000 
1 1 1   43   30   11 f   6.7910   2.1180   6.2540   2.8680   7.3280   3.1170 -1.075000 4.236000 
1 1 1   43   30   12 o   11.770   2.2950   11.790   3.2580   11.740   3.2320 0.5251000E-01 4.589000 
1 1 1   43   30   13 o   15.520   1.8810   14.980   2.7310   16.060   2.5870 -1.083000 3.762000 
1 1 1   43   30   14 o   18.670   1.4960   18.960   2.0220   18.380   2.2050 0.5852000 2.991000 
1 1 1   43   30   15 o   25.290   1.0830   26.480   1.4550   24.110   1.6040 2.372000 2.165000 
1 1 1   43   30   16 o   14.990   2.0060   15.970   2.6730   14.010   2.9920 1.951000 4.012000 
1 1 1   43   30   17 f   9.0440   2.3530   9.9830   3.3920   8.1050   3.2620 1.877000 4.707000 
1 1 1   43   30   18 o   12.570   2.1470   16.000   2.4610   9.1520   3.5190 6.846000 4.294000 
1 1 1   43   30   19 o   15.560   2.2030   13.130   3.6470   17.990   2.4710 -4.860000 4.405000 
1 1 1   43   30   20 o   9.8850   2.3140   13.320   3.6240   6.4530   2.8790 6.864000 4.628000 
1 1 1   43   30   21 o   19.810   1.3590   18.620   2.0420   21.010   1.7940 -2.390000 2.718000 
1 1 1   43   30   22 o   13.220   2.1110   13.640   3.0560   12.800   2.9130 0.8408000 4.222000 
1 1 1   43   30   23 o   8.7350   2.2310   7.0640   3.0260   10.410   3.2790 -3.343000 4.462000 
1 1 1   43   30   24 o   7.5120   2.1900   7.5990   3.1110   7.4240   3.0830 0.1749000 4.380000 
1 1 1   43   30   25 o   6.7820   2.0710   6.6570   2.8780   6.9060   2.9780 -0.2491000 4.141000 
1 1 1   43   30   26 o   11.780   2.0930   9.3490   3.1450   14.200   2.7630 -4.855000 4.186000 
1 1 1   43   30   27 o   10.310   2.0590   13.720   2.8380   6.9010   2.9840 6.819000 4.118000 
1 1 1   43   30   28 o   18.330   1.5730   15.800   2.4940   20.850   1.9170 -5.044000 3.145000 
1 1 1   43   31    1 o   14.130   2.1480   17.320   2.7420   10.940   3.3060 6.376000 4.295000 
1 1 1   43   31    2 o   22.740   1.2800   22.940   1.7940   22.530   1.8260 0.4072000 2.560000 
1 1 1   43   31    3 o   8.6080   2.2530   9.5960   3.2330   7.6190   3.1390 1.978000 4.506000 
1 1 1   43   31    4 o   26.630   1.0920   24.640   1.6490   28.610   1.4320 -3.975000 2.184000 
1 1 1   43   31    5 o   14.920   1.9480   13.380   2.9660   16.450   2.5280 -3.079000 3.897000 
1 1 1   43   31    6 o   14.350   1.9550   13.880   2.8780   14.810   2.6460 -0.9353000 3.910000 
1 1 1   43   31    7 o   24.510   1.1840   22.840   1.7970   26.170   1.5420 -3.326000 2.368000 
1 1 1   43   31    8 o   23.960   1.1150   21.720   1.6760   26.200   1.4730 -4.479000 2.231000 
1 1 1   43   31    9 o   26.700   1.0870   27.910   1.4360   25.490   1.6310 2.419000 2.173000 
1 1 1   43   31   10 o   17.630   1.6820   14.590   2.7450   20.670   1.9450 -6.086000 3.364000 
1 1 1   43   31   11 o   15.450   1.8920   13.840   2.9050   17.060   2.4260 -3.229000 3.784000 
1 1 1   43   31   12 o   32.240   0.9172   32.320   1.2980   32.150   1.2960 0.1738000 1.834000 
1 1 1   43   31   13 o   8.4520   2.3030   8.1270   3.1760   8.7760   3.3350 -0.6486000 4.605000 
1 1 1   43   31   14 o   22.000   1.3200   21.180   1.9370   22.830   1.7930 -1.647000 2.639000 
1 1 1   43   31   15 o   7.5810   2.2750   6.7860   2.9960   8.3760   3.4240 -1.591000 4.550000 
1 1 1   43   31   16 o   27.100   1.8920   36.150   1.5880   18.050   3.4340 18.10000 3.783000 
1 1 1   43   31   17 o   11.330   2.0640   7.1730   3.0070   15.480   2.8280 -8.306000 4.128000 
1 1 1   43   31   18 o   9.5980   2.4080   7.7500   3.3160   11.450   3.4930 -3.697000 4.816000 
1 1 1   43   31   19 o   9.4280   2.2280   13.570   3.6480   5.2850   2.5600 8.286000 4.457000 
1 1 1   43   31   20 o   10.710   2.4670   10.800   3.7170   10.620   3.2450 0.1813000 4.934000 
1 1 1   43   31   21 o   13.290   1.9820   15.450   2.4540   11.130   3.1140 4.323000 3.965000 
1 1 1   43   31   22 o   22.610   1.1750   21.270   1.7470   23.940   1.5730 -2.671000 2.351000 
1 1 1   43   31   23 o   6.5570   2.0290   6.5190   2.8300   6.5960   2.9090 -0.7634000E-01 4.058000 
1 1 1   43   31   24 o   9.8570   2.2410   10.580   3.1130   9.1390   3.2250 1.437000 4.482000 
1 1 1   43   31   25 o   12.250   2.0890   11.360   2.9430   13.140   2.9640 -1.775000 4.177000 
1 1 1   43   31   26 o   7.8200   2.2050   7.9140   3.1060   7.7270   3.1310 0.1868000 4.410000 
1 1 1   43   32    0 o   6.3730   2.8660   6.3730   2.8660   6.3730   2.8660 0.000000 0.000000 
1 1 1   43   32    1 o   33.750   0.8613   32.910   1.2170   34.590   1.2200 -1.685000 1.723000 
1 1 1   43   32    2 o   19.760   1.4860   19.130   2.1640   20.400   2.0380 -1.276000 2.973000 
1 1 1   43   32    3 o   16.390   1.7460   16.880   2.4070   15.900   2.5310 0.9817000 3.493000 
1 1 1   43   32    4 o   23.600   1.1740   22.420   1.7960   24.780   1.5120 -2.367000 2.348000 
1 1 1   43   32    5 o   24.410   1.1700   24.250   1.7180   24.570   1.5880 -0.3206000 2.339000 
1 1 1   43   32    6 o   15.760   1.9080   13.710   3.0320   17.820   2.3180 -4.109000 3.817000 
1 1 1   43   32    7 o   33.890   0.8662   34.310   1.2390   33.480   1.2100 0.8312000 1.732000 
1 1 1   43   32    8 o   20.800   1.3850   20.410   2.0080   21.200   1.9070 -0.7869000 2.770000 
1 1 1   43   32    9 o   17.160   1.6740   15.940   2.6490   18.380   2.0470 -2.439000 3.348000 
1 1 1   43   32   10 o   14.530   1.9880   14.000   3.0100   15.070   2.5990 -1.063000 3.977000 
1 1 1   43   32   11 o   15.660   1.7350   14.860   2.6780   16.460   2.2070 -1.603000 3.470000 
1 1 1   43   32   12 o   4.4120   1.5440   4.7130   2.2980   4.1100   2.0630 0.6030000 3.088000 
1 1 1   43   32   13 o   18.240   2.2290   9.1640   3.8550   27.320   2.2390 -18.15000 4.458000 
1 1 1   43   32   14 o   20.940   1.6850   23.270   2.1800   18.620   2.5700 4.650000 3.370000 
1 1 1   43   32   15 o   6.5480   2.1130   6.9850   3.1640   6.1120   2.8020 0.8727000 4.226000 
1 1 1   43   32   16 o   16.990   1.6510   13.330   2.7680   20.650   1.7990 -7.318000 3.301000 
1 1 1   43   32   17 o   11.750   2.1360   14.200   2.7020   9.3080   3.3080 4.889000 4.271000 
1 1 1   43   32   18 o   14.580   2.0270   15.600   2.5340   13.560   3.1650 2.037000 4.055000 
1 1 1   43   32   19 o   10.980   2.3020   11.070   3.2290   10.890   3.2830 0.1762000 4.605000 
1 1 1   43   32   20 o   18.020   1.4970   17.920   2.2420   18.120   1.9840 -0.2052000 2.993000 
1 1 1   43   32   21 o   15.880   1.6010   16.000   2.1480   15.770   2.3750 0.2246000 3.202000 
1 1 1   43   32   22 o   6.7730   2.0450   7.1580   2.9430   6.3880   2.8390 0.7704000 4.089000 
1 1 1   43   32   23 o   7.7690   2.1360   8.7600   3.1020   6.7780   2.9380 1.982000 4.272000 
1 1 1   43   32   24 o   7.4400   2.0790   7.1070   2.9570   7.7720   2.9240 -0.6646000 4.159000 
1 1 1   43   32   25 o   21.900   1.1090   21.640   1.6840   22.160   1.4440 -0.5227000 2.219000 
1 1 1   43   33    0 o   21.340   1.7770   21.340   1.7770   21.340   1.7770 0.000000 0.000000 
1 1 1   43   33    1 f   18.420   1.6050   20.580   2.0630   16.270   2.4590 4.310000 3.210000 
1 1 1   43   33    2 o   16.190   1.8090   16.890   2.6070   15.490   2.5100 1.405000 3.619000 
1 1 1   43   33    3 o   8.3490   2.0740   11.460   3.2980   5.2400   2.5150 6.217000 4.148000 
1 1 1   43   33    4 o   34.660   0.8252   33.940   1.1810   35.380   1.1520 -1.431000 1.650000 
1 1 1   43   33    5 o   40.840   0.7318   40.160   1.0160   41.510   1.0530 -1.351000 1.464000 
1 1 1   43   33    6 o   9.7570   2.2690   7.7900   3.1270   11.720   3.2900 -3.934000 4.539000 
1 1 1   43   33    7 o   45.920   0.8421   46.640   1.3360   45.190   1.0250 1.454000 1.684000 
1 1 1   43   33    8 f   12.930   2.5670   10.240   3.5460   15.620   3.7110 -5.381000 5.133000 
1 1 1   43   33    9 o   12.440   2.2560   9.2630   3.1780   15.610   3.2040 -6.346000 4.513000 
1 1 1   43   33   10 o   29.650   1.2360   20.200   1.8150   39.110   1.6780 -18.92000 2.472000 
1 1 1   43   33   11 o   9.4620   2.2960   8.1660   3.1290   10.760   3.3620 -2.592000 4.593000 
1 1 1   43   33   12 o   5.1000   1.7300   5.7190   2.6390   4.4810   2.2380 1.238000 3.460000 
1 1 1   43   33   13 o   15.510   1.8760   13.960   3.0770   17.050   2.1470 -3.086000 3.752000 
1 1 1   43   33   14 o   24.430   1.1020   23.610   1.5960   25.240   1.5210 -1.626000 2.205000 
1 1 1   43   33   15 o   17.170   1.5340   17.030   2.2220   17.310   2.1150 -0.2871000 3.067000 
1 1 1   43   33   16 o   13.660   1.9460   13.530   2.6930   13.800   2.8110 -0.2738000 3.893000 
1 1 1   43   33   17 o   10.410   2.1530   8.9930   3.2160   11.840   2.8630 -2.843000 4.306000 
1 1 1   43   33   18 o   8.3600   2.1550   9.0020   3.1900   7.7170   2.8980 1.285000 4.310000 
1 1 1   43   33   19 o   14.150   1.6940   13.470   2.6230   14.820   2.1450 -1.351000 3.388000 
1 1 1   43   33   20 o   14.740   1.6790   12.880   2.6950   16.600   2.0040 -3.721000 3.358000 
1 1 1   43   33   21 o   7.3470   2.0630   8.4920   3.1260   6.2020   2.6920 2.289000 4.126000 
1 1 1   43   33   22 o   5.2210   1.7420   5.9850   2.7150   4.4560   2.1840 1.529000 3.485000 
1 1 1   43   33   23 f   12.820   1.9520   13.490   2.6360   12.140   2.8810 1.354000 3.905000 
1 1 1   43   34    0 o   17.400   2.3360   17.400   2.3360   17.400   2.3360 0.000000 0.000000 
1 1 1   43   34    1 o   21.440   1.3880   21.240   2.1210   21.640   1.7920 -0.4005000 2.777000 
1 1 1   43   34    2 o   26.400   1.1310   28.080   1.4090   24.720   1.7700 3.355000 2.262000 
1 1 1   43   34    3 o   23.150   1.7620   18.230   2.9540   28.060   1.9230 -9.836000 3.525000 
1 1 1   43   34    4 o   27.270   1.4240   24.660   2.1320   29.880   1.8890 -5.218000 2.849000 
1 1 1   43   34    5 o   24.460   1.4980   23.940   2.1400   24.970   2.0960 -1.028000 2.995000 
1 1 1   43   34    6 o   22.500   1.2660   22.310   1.7110   22.690   1.8650 -0.3784000 2.531000 
1 1 1   43   34    7 o   7.4880   2.0520   9.2520   3.1200   5.7240   2.6670 3.528000 4.104000 
1 1 1   43   34    8 o   17.910   1.8160   18.150   2.3530   17.670   2.7680 0.4797000 3.633000 
1 1 1   43   34    9 o   19.360   1.3760   19.830   1.8540   18.900   2.0350 0.9308000 2.753000 
1 1 1   43   34   10 o   21.450   1.2880   20.410   1.8100   22.480   1.8320 -2.074000 2.575000 
1 1 1   43   34   11 o   16.020   1.7010   16.120   2.3620   15.920   2.4500 0.1935000 3.403000 
1 1 1   43   34   12 o   5.0360   1.7060   5.1820   2.4700   4.8910   2.3540 0.2909000 3.412000 
1 1 1   43   34   13 o   26.590   0.9910   25.800   1.4690   27.370   1.3300 -1.567000 1.982000 
1 1 1   43   34   14 o   20.350   1.1990   20.310   1.6620   20.400   1.7280 -0.9152000E-01 2.398000 
1 1 1   43   34   15 o   23.740   1.1100   22.750   1.6540   24.720   1.4820 -1.975000 2.221000 
1 1 1   43   34   16 o   8.8150   2.2470   8.5870   3.1470   9.0430   3.2070 -0.4560000 4.493000 
1 1 1   43   34   17 o   12.900   1.9390   13.460   2.6500   12.350   2.8310 1.106000 3.878000 
1 1 1   43   34   18 o   8.7390   2.2090   8.5730   3.1480   8.9040   3.0980 -0.3310000 4.417000 
1 1 1   43   34   19 o   17.790   1.4580   19.250   1.8510   16.330   2.2530 2.922000 2.916000 
1 1 1   43   34   20 o   18.600   1.3830   16.790   2.0470   20.410   1.8590 -3.624000 2.765000 
1 1 1   43   34   21 o   7.3790   2.1180   7.5860   3.0490   7.1720   2.9400 0.4145000 4.236000 
1 1 1   43   35    0 o   13.460   3.5870   13.460   3.5870   13.460   3.5870 0.000000 0.000000 
1 1 1   43   35    1 o   26.270   1.0810   27.430   1.4630   25.110   1.5910 2.324000 2.162000 
1 1 1   43   35    2 o   14.380   2.0470   15.130   3.0640   13.640   2.7140 1.485000 4.093000 
1 1 1   43   35    3 o   18.690   1.6720   18.230   2.4690   19.140   2.2540 -0.9065000 3.343000 
1 1 1   43   35    4 o   20.720   1.2740   20.120   1.8250   21.330   1.7790 -1.208000 2.549000 
1 1 1   43   35    5 o   21.490   1.5530   21.280   1.7820   21.690   2.5450 -0.4144000 3.106000 
1 1 1   43   35    6 f   18.360   1.5590   17.460   2.1330   19.260   2.2740 -1.802000 3.117000 
1 1 1   43   35    7 o   5.4030   1.8220   5.6770   2.6350   5.1300   2.5170 0.5474000 3.644000 
1 1 1   43   35    8 o   16.080   1.8440   19.970   1.9570   12.190   3.1260 7.782000 3.688000 
1 1 1   43   35    9 o   20.090   1.3730   21.700   1.6900   18.490   2.1650 3.210000 2.746000 
1 1 1   43   35   10 o   22.490   1.2380   22.230   1.8040   22.750   1.6950 -0.5206000 2.476000 
1 1 1   43   35   11 o   18.750   1.4210   15.900   2.2720   21.590   1.7080 -5.687000 2.842000 
1 1 1   43   35   12 o   15.900   1.6500   17.240   2.1540   14.570   2.4990 2.668000 3.299000 
1 1 1   43   35   13 o   37.880   0.7215   36.570   1.0310   39.200   1.0100 -2.633000 1.443000 
1 1 1   43   35   14 o   15.080   1.6480   14.670   2.4200   15.490   2.2370 -0.8230000 3.296000 
1 1 1   43   35   15 o   14.120   1.7880   17.170   2.0620   11.070   2.9210 6.106000 3.576000 
1 1 1   43   35   16 o   14.400   1.8250   15.570   2.4020   13.240   2.7480 2.324000 3.650000 
1 1 1   43   35   17 o   20.390   1.2410   21.560   1.5630   19.220   1.9270 2.336000 2.481000 
1 1 1   43   35   18 o   10.250   2.0970   8.7950   3.0640   11.710   2.8650 -2.920000 4.195000 
1 1 1   43   35   19 o   6.1250   1.9220   7.0380   2.9590   5.2120   2.4540 1.826000 3.845000 
1 1 1   43   36    0 o   18.990   2.1230   18.990   2.1230   18.990   2.1230 0.000000 0.000000 
1 1 1   43   36    1 o   14.890   1.9150   11.410   3.2030   18.370   2.1000 -6.959000 3.830000 
1 1 1   43   36    2 o   19.610   1.4370   20.010   1.9960   19.200   2.0690 0.8027000 2.874000 
1 1 1   43   36    3 o   9.5720   2.2690   11.100   3.2630   8.0490   3.1550 3.048000 4.539000 
1 1 1   43   36    4 o   11.630   2.1780   10.520   3.2010   12.750   2.9540 -2.222000 4.355000 
1 1 1   43   36    5 o   10.570   2.2690   10.290   3.1510   10.850   3.2650 -0.5640000 4.537000 
1 1 1   43   36    6 o   9.9100   2.2880   9.4540   3.2140   10.370   3.2560 -0.9120000 4.575000 
1 1 1   43   36    7 o   9.4070   2.3090   9.4440   3.1850   9.3700   3.3440 0.7386000E-01 4.618000 
1 1 1   43   36    8 o   18.600   1.4060   18.570   1.9960   18.630   1.9820 -0.5178000E-01 2.813000 
1 1 1   43   36    9 o   21.600   1.2610   23.250   1.5560   19.960   1.9840 3.286000 2.522000 
1 1 1   43   36   10 o   12.230   2.0580   11.070   3.1070   13.390   2.6990 -2.317000 4.115000 
1 1 1   43   36   11 o   9.1250   2.0180   5.9680   2.6990   12.280   3.0010 -6.314000 4.036000 
1 1 1   43   36   12 o   14.130   1.8040   12.770   2.8450   15.480   2.2180 -2.710000 3.607000 
1 1 1   43   36   13 o   33.850   0.7900   33.670   1.0860   34.030   1.1470 -0.3652000 1.580000 
1 1 1   43   36   14 o   12.600   1.8900   11.340   2.8850   13.860   2.4420 -2.518000 3.779000 
1 1 1   43   36   15 o   6.9680   2.0120   5.8900   2.6920   8.0460   2.9900 -2.155000 4.024000 
1 1 1   43   36   16 o   5.9610   1.8900   6.4800   2.7830   5.4430   2.5580 1.037000 3.781000 
1 1 1   43   36   17 o   8.7950   2.1440   9.5740   3.0260   8.0160   3.0380 1.557000 4.288000 
1 1 1   43   37    0 o   18.130   1.9780   18.130   1.9780   18.130   1.9780 0.000000 0.000000 
1 1 1   43   37    1 o   8.3460   1.9410   11.740   3.0530   4.9520   2.3980 6.789000 3.882000 
1 1 1   43   37    2 o   14.040   1.9190   13.510   2.8700   14.580   2.5490 -1.070000 3.839000 
1 1 1   43   37    3 o   24.370   1.1310   26.030   1.5870   22.700   1.6120 3.331000 2.262000 
1 1 1   43   37    4 o   14.650   1.9230   17.050   2.4170   12.260   2.9920 4.781000 3.846000 
1 1 1   43   37    5 o   18.070   1.6830   16.790   2.6010   19.350   2.1380 -2.554000 3.367000 
1 1 1   43   37    6 o   14.490   2.0370   13.740   3.0700   15.250   2.6780 -1.517000 4.074000 
1 1 1   43   37    7 o   8.9670   2.2270   6.7210   2.9320   11.210   3.3530 -4.491000 4.454000 
1 1 1   43   37    8 o   8.6370   2.1420   11.580   3.3550   5.6950   2.6640 5.885000 4.284000 
1 1 1   43   37    9 o   13.980   2.1780   14.410   2.9820   13.550   3.1740 0.8630000 4.355000 
1 1 1   43   37   10 o   11.920   2.3870   13.130   3.1190   10.710   3.6150 2.412000 4.775000 
1 1 1   43   37   11 o   18.880   1.9620   19.220   2.5850   18.540   2.9520 0.6741000 3.924000 
1 1 1   43   37   12 o   7.4390   2.2440   8.8530   3.4510   6.0250   2.8680 2.828000 4.487000 
1 1 1   43   37   13 o   16.110   2.3030   15.550   3.3860   16.660   3.1230 -1.111000 4.606000 
1 1 1   43   37   14 o   8.5610   2.4010   7.1920   3.1690   9.9300   3.6070 -2.737000 4.801000 
1 1 1   43   38    1 o   7.1520   2.4170   8.0590   3.7390   6.2450   3.0640 1.814000 4.834000 
1 1 1   43   38    2 o   14.490   2.9500   18.440   4.1530   10.530   4.1910 7.918000 5.900000 
1 1 1   43   38    3 o   18.640   2.7540   17.160   3.8590   20.130   3.9320 -2.969000 5.509000 
1 1 1   43   38    4 o   15.140   2.9470   16.220   4.0560   14.070   4.2770 2.152000 5.894000 
1 1 1   43   38    5 o   20.800   2.4440   20.710   3.6130   20.890   3.2930 -0.1795000 4.889000 
1 1 1   43   38    6 o   8.8420   2.7050   9.5990   3.9090   8.0850   3.7410 1.515000 5.410000 
1 1 1   43   38    7 o   10.990   2.8340   12.580   4.1140   9.3880   3.8980 3.195000 5.668000 
1 1 1   43   38    8 o   12.190   2.8610   9.2000   4.0140   15.180   4.0770 -5.982000 5.721000 
1 1 1   43   38    9 o   10.090   2.9120   10.140   3.9920   10.040   4.2410 0.1076000 5.824000 
1 1 1   43   38   10 o   17.410   2.4960   13.810   3.9610   21.010   3.0390 -7.198000 4.992000 
1 1 1   44    0    0 o   28.650   2.1800   28.650   2.1800   28.650   2.1800 0.000000 0.000000 
1 1 1   44    0    1 o   10.090   3.4810   10.090   3.4810   10.090   3.4810 0.000000 0.000000 
1 1 1   44    0    2 o   52.300   0.9633   52.300   0.9633   52.300   0.9633 0.000000 0.000000 
1 1 1   44    0    3 o   89.980   0.8283   89.980   0.8283   89.980   0.8283 0.000000 0.000000 
1 1 1   44    0    4 o   70.910   0.8345   70.910   0.8345   70.910   0.8345 0.000000 0.000000 
1 1 1   44    0    5 o   18.620   2.4280   18.620   2.4280   18.620   2.4280 0.000000 0.000000 
1 1 1   44    0    6 o   22.720   1.9200   22.720   1.9200   22.720   1.9200 0.000000 0.000000 
1 1 1   44    0    7 o   41.010   1.1250   41.010   1.1250   41.010   1.1250 0.000000 0.000000 
1 1 1   44    0    8 o   32.360   1.3340   32.360   1.3340   32.360   1.3340 0.000000 0.000000 
1 1 1   44    0    9 o   15.750   2.8130   15.750   2.8130   15.750   2.8130 0.000000 0.000000 
1 1 1   44    0   10 o   79.440   0.8118   79.440   0.8118   79.440   0.8118 0.000000 0.000000 
1 1 1   44    0   11 o   25.290   1.7520   25.290   1.7520   25.290   1.7520 0.000000 0.000000 
1 1 1   44    0   12 o   45.930   1.2210   45.930   1.2210   45.930   1.2210 0.000000 0.000000 
1 1 1   44    0   13 o   17.070   2.5900   17.070   2.5900   17.070   2.5900 0.000000 0.000000 
1 1 1   44    0   14 o  134.300   0.9707  134.300   0.9707  134.300   0.9707 0.000000 0.000000 
1 1 1   44    0   15 o   39.070   1.1720   39.070   1.1720   39.070   1.1720 0.000000 0.000000 
1 1 1   44    0   16 o   9.6780   3.4590   9.6780   3.4590   9.6780   3.4590 0.000000 0.000000 
1 1 1   44    0   17 o   51.890   1.0620   51.890   1.0620   51.890   1.0620 0.000000 0.000000 
1 1 1   44    0   18 o   8.1470   3.2780   8.1470   3.2780   8.1470   3.2780 0.000000 0.000000 
1 1 1   44    0   19 o   13.110   3.0630   13.110   3.0630   13.110   3.0630 0.000000 0.000000 
1 1 1   44    0   20 o   51.480   0.9148   51.480   0.9148   51.480   0.9148 0.000000 0.000000 
1 1 1   44    0   21 o   59.220   0.8279   59.220   0.8279   59.220   0.8279 0.000000 0.000000 
1 1 1   44    0   22 o   7.2800   3.1100   7.2800   3.1100   7.2800   3.1100 0.000000 0.000000 
1 1 1   44    0   23 o   21.810   1.9400   21.810   1.9400   21.810   1.9400 0.000000 0.000000 
1 1 1   44    0   24 o   23.990   1.7130   23.990   1.7130   23.990   1.7130 0.000000 0.000000 
1 1 1   44    0   25 o   12.970   3.0870   12.970   3.0870   12.970   3.0870 0.000000 0.000000 
1 1 1   44    0   26 o   6.5120   2.9160   6.5120   2.9160   6.5120   2.9160 0.000000 0.000000 
1 1 1   44    0   27 o   23.710   1.6600   23.710   1.6600   23.710   1.6600 0.000000 0.000000 
1 1 1   44    0   28 o   13.730   2.8520   13.730   2.8520   13.730   2.8520 0.000000 0.000000 
1 1 1   44    0   29 o   22.140   1.7120   22.140   1.7120   22.140   1.7120 0.000000 0.000000 
1 1 1   44    0   30 o   15.880   2.5340   15.880   2.5340   15.880   2.5340 0.000000 0.000000 
1 1 1   44    0   31 o   40.270   1.0710   40.270   1.0710   40.270   1.0710 0.000000 0.000000 
1 1 1   44    0   32 o   15.210   2.7000   15.210   2.7000   15.210   2.7000 0.000000 0.000000 
1 1 1   44    0   33 o   9.1700   3.3260   9.1700   3.3260   9.1700   3.3260 0.000000 0.000000 
1 1 1   44    0   34 o   6.5870   2.8820   6.5870   2.8820   6.5870   2.8820 0.000000 0.000000 
1 1 1   44    0   35 o   16.720   2.2580   16.720   2.2580   16.720   2.2580 0.000000 0.000000 
1 1 1   44    0   36 o   22.520   1.6500   22.520   1.6500   22.520   1.6500 0.000000 0.000000 
1 1 1   44    0   37 o   8.4070   3.1530   8.4070   3.1530   8.4070   3.1530 0.000000 0.000000 
1 1 1   44    0   38 o   10.730   3.1630   10.730   3.1630   10.730   3.1630 0.000000 0.000000 
1 1 1   44    0   39 o   13.500   2.7920   13.500   2.7920   13.500   2.7920 0.000000 0.000000 
1 1 1   44    0   40 o   7.6120   3.0800   7.6120   3.0800   7.6120   3.0800 0.000000 0.000000 
1 1 1   44    0   41 o   8.6490   3.1760   8.6490   3.1760   8.6490   3.1760 0.000000 0.000000 
1 1 1   44    0   42 o   12.080   2.9960   12.080   2.9960   12.080   2.9960 0.000000 0.000000 
1 1 1   44    1    0 f   19.000   2.2910   19.000   2.2910   19.000   2.2910 0.000000 0.000000 
1 1 1   44    1    1 o   33.040   0.9641   32.780   1.3760   33.300   1.3510 -0.5192000 1.928000 
1 1 1   44    1    2 o   77.450   0.5789   76.840   0.8131   78.060   0.8243 -1.222000 1.158000 
1 1 1   44    1    3 o   86.390   0.5816   86.390   0.8325   86.380   0.8124 0.1351000E-01 1.163000 
1 1 1   44    1    4 o   42.550   0.7786   42.790   1.1050   42.320   1.0970 0.4723000 1.557000 
1 1 1   44    1    5 o   27.320   1.1560   29.540   1.5000   25.100   1.7590 4.432000 2.312000 
1 1 1   44    1    6 o   48.530   0.7108   48.550   1.0160   48.510   0.9945 0.4397000E-01 1.422000 
1 1 1   44    1    7 o   34.060   0.9306   33.470   1.3260   34.640   1.3060 -1.170000 1.861000 
1 1 1   44    1    8 o   50.930   0.6845   50.300   0.9857   51.560   0.9499 -1.263000 1.369000 
1 1 1   44    1    9 o   24.540   1.2930   21.730   2.0260   27.340   1.6070 -5.604000 2.586000 
1 1 1   44    1   10 o   65.520   0.5964   66.000   0.8463   65.040   0.8406 0.9630000 1.193000 
1 1 1   44    1   11 o   29.090   1.0560   28.720   1.5480   29.460   1.4360 -0.7401000 2.111000 
1 1 1   44    1   12 o   47.860   0.6986   47.360   0.9840   48.360   0.9919 -0.9973000 1.397000 
1 1 1   44    1   13 o   25.210   1.2430   25.970   1.7100   24.440   1.8050 1.532000 2.486000 
1 1 1   44    1   14 o  132.700   0.6808  133.600   0.9682  131.800   0.9574 1.766000 1.362000 
1 1 1   44    1   15 o   14.530   2.1010   14.730   2.9920   14.330   2.9510 0.4040000 4.203000 
1 1 1   44    1   16 o   30.620   0.9944   30.870   1.3740   30.360   1.4370 0.5140000 1.989000 
1 1 1   44    1   17 o   52.460   0.8438   56.130   1.2350   48.790   1.1500 7.343000 1.688000 
1 1 1   44    1   18 f   8.4900   2.2680   5.7800   2.7170   11.200   3.6330 -5.419000 4.537000 
1 1 1   44    1   19 o   8.7500   2.2850   7.0360   3.0590   10.460   3.3950 -3.428000 4.570000 
1 1 1   44    1   20 o   27.600   1.0570   26.740   1.5240   28.460   1.4640 -1.721000 2.113000 
1 1 1   44    1   21 o   49.660   0.6720   50.010   0.9537   49.310   0.9470 0.6973000 1.344000 
1 1 1   44    1   22 o   45.170   0.7262   44.200   1.0340   46.150   1.0200 -1.952000 1.452000 
1 1 1   44    1   23 o   26.390   1.1330   25.210   1.6820   27.570   1.5190 -2.355000 2.267000 
1 1 1   44    1   24 o   35.900   0.8484   36.320   1.2100   35.480   1.1900 0.8455000 1.697000 
1 1 1   44    1   25 o   9.3690   2.3360   9.9590   3.2530   8.7780   3.3540 1.181000 4.672000 
1 1 1   44    1   26 o   13.710   2.0780   16.080   2.5590   11.340   3.2750 4.740000 4.156000 
1 1 1   44    1   27 o   25.180   1.1220   26.660   1.4860   23.700   1.6810 2.958000 2.244000 
1 1 1   44    1   28 o   8.5430   2.2310   6.9490   3.0070   10.140   3.2970 -3.189000 4.462000 
1 1 1   44    1   29 o   10.760   2.2780   9.2770   3.3060   12.240   3.1340 -2.963000 4.555000 
1 1 1   44    1   30 o   29.550   0.9859   28.300   1.4450   30.790   1.3420 -2.491000 1.972000 
1 1 1   44    1   31 o   34.600   0.8465   34.290   1.2100   34.900   1.1840 -0.6076000 1.693000 
1 1 1   44    1   32 o   14.760   1.9680   12.060   3.1370   17.450   2.3790 -5.392000 3.937000 
1 1 1   44    1   33 o   9.3830   2.4710   8.3640   3.3600   10.400   3.6240 -2.038000 4.942000 
1 1 1   44    1   34 o   6.2360   1.9780   6.1890   2.7780   6.2830   2.8160 -0.9405000E-01 3.956000 
1 1 1   44    1   35 o   13.180   2.0050   12.010   3.0030   14.360   2.6560 -2.350000 4.009000 
1 1 1   44    1   36 o   17.790   1.4660   17.340   2.1130   18.230   2.0320 -0.8921000 2.932000 
1 1 1   44    1   37 f   18.190   1.5950   20.500   1.7350   15.880   2.6760 4.618000 3.189000 
1 1 1   44    1   38 o   13.650   1.9550   11.480   3.1160   15.820   2.3610 -4.342000 3.910000 
1 1 1   44    1   39 o   15.400   1.7880   17.320   2.2830   13.480   2.7510 3.841000 3.575000 
1 1 1   44    1   40 o   7.4500   2.1550   8.3590   3.2110   6.5410   2.8750 1.818000 4.310000 
1 1 1   44    1   41 o   9.0880   2.2700   9.1000   3.2060   9.0770   3.2150 0.2276000E-01 4.540000 
1 1 1   44    1   42 o   7.3430   2.1400   7.2950   3.0180   7.3910   3.0350 -0.9655000E-01 4.280000 
1 1 1   44    2    0 o   39.860   1.1540   39.860   1.1540   39.860   1.1540 0.000000 0.000000 
1 1 1   44    2    1 o   29.200   1.0650   28.480   1.5650   29.920   1.4430 -1.438000 2.129000 
1 1 1   44    2    2 o   68.530   0.5925   68.390   0.8357   68.670   0.8403 -0.2777000 1.185000 
1 1 1   44    2    3 o   65.780   0.6042   65.130   0.8445   66.430   0.8642 -1.301000 1.208000 
1 1 1   44    2    4 o   51.290   0.6832   51.380   0.9662   51.210   0.9662 0.1691000 1.366000 
1 1 1   44    2    5 o   40.440   0.8049   39.770   1.1440   41.120   1.1320 -1.351000 1.610000 
1 1 1   44    2    6 o   70.400   0.5900   69.950   0.8304   70.850   0.8384 -0.9040000 1.180000 
1 1 1   44    2    7 o   28.060   1.0830   28.840   1.4760   27.280   1.5870 1.562000 2.167000 
1 1 1   44    2    8 o   46.910   0.7196   46.140   1.0190   47.680   1.0170 -1.540000 1.439000 
1 1 1   44    2    9 o   38.770   0.8259   38.710   1.1620   38.830   1.1740 -0.1175000 1.652000 
1 1 1   44    2   10 o   43.850   0.7622   43.800   1.0670   43.900   1.0890 -0.1036000 1.524000 
1 1 1   44    2   11 o   59.890   0.6164   60.170   0.8602   59.600   0.8830 0.5691000 1.233000 
1 1 1   44    2   12 o   42.050   0.7630   41.250   1.1080   42.850   1.0490 -1.596000 1.526000 
1 1 1   44    2   13 o   36.500   0.8806   38.400   1.2050   34.600   1.2840 3.804000 1.761000 
1 1 1   44    2   14 o   95.460   0.5848   95.160   0.8235   95.750   0.8305 -0.5860000 1.170000 
1 1 1   44    2   15 f   13.640   2.1900   15.380   2.7750   11.900   3.3880 3.482000 4.379000 
1 1 1   44    2   16 o   26.640   1.1340   25.690   1.6660   27.590   1.5380 -1.904000 2.267000 
1 1 1   44    2   17 o   36.820   1.0130   37.180   1.4170   36.460   1.4490 0.7228000 2.026000 
1 1 1   44    2   18 f   55.540   0.6913   55.930   0.9009   55.150   1.0490 0.7797000 1.383000 
1 1 1   44    2   19 o   14.290   2.0390   10.330   3.3910   18.260   2.2660 -7.929000 4.078000 
1 1 1   44    2   20 o   50.200   0.6631   50.140   0.9479   50.260   0.9274 -0.1133000 1.326000 
1 1 1   44    2   21 o   33.350   0.9115   33.450   1.2660   33.250   1.3120 0.1959000 1.823000 
1 1 1   44    2   22 o   51.170   0.6637   50.950   0.9401   51.400   0.9372 -0.4558000 1.327000 
1 1 1   44    2   23 o   13.960   2.1580   12.850   3.2250   15.080   2.8670 -2.228000 4.315000 
1 1 1   44    2   24 o   46.510   0.6742   46.410   0.9548   46.610   0.9520 -0.2016000 1.348000 
1 1 1   44    2   25 o   12.560   2.2050   10.840   3.3590   14.280   2.8580 -3.448000 4.411000 
1 1 1   44    2   26 o   28.160   1.0350   28.490   1.4310   27.830   1.4970 0.6544000 2.071000 
1 1 1   44    2   27 f   32.930   0.8737   32.850   1.2310   33.010   1.2410 -0.1630000 1.747000 
1 1 1   44    2   28 o   15.250   1.8300   14.120   2.8380   16.370   2.3110 -2.252000 3.660000 
1 1 1   44    2   29 f   28.730   0.9873   29.740   1.3570   27.720   1.4340 2.013000 1.975000 
1 1 1   44    2   30 o   33.580   0.8724   32.630   1.2520   34.520   1.2150 -1.886000 1.745000 
1 1 1   44    2   31 o   26.590   1.0540   27.380   1.4420   25.800   1.5360 1.580000 2.107000 
1 1 1   44    2   32 o   22.140   1.2810   23.780   1.6890   20.500   1.9260 3.275000 2.562000 
1 1 1   44    2   33 o   5.1630   1.7530   4.8020   2.3490   5.5240   2.6030 -0.7223000 3.506000 
1 1 1   44    2   34 o   15.450   1.7330   14.620   2.5740   16.280   2.3200 -1.665000 3.465000 
1 1 1   44    2   35 o   7.3260   2.0630   8.9850   3.1860   5.6680   2.6210 3.317000 4.126000 
1 1 1   44    2   36 o   6.8890   2.0420   8.0130   3.1050   5.7640   2.6520 2.248000 4.084000 
1 1 1   44    2   37 o   23.140   1.2190   24.280   1.4980   22.010   1.9240 2.269000 2.438000 
1 1 1   44    2   38 f   18.990   1.8010   12.890   3.2680   25.090   1.5170 -12.20000 3.603000 
1 1 1   44    2   39 o   19.350   1.3810   20.390   1.8580   18.320   2.0440 2.072000 2.762000 
1 1 1   44    2   40 f   15.020   1.8670   15.190   2.6080   14.860   2.6730 0.3346000 3.734000 
1 1 1   44    2   41 o   14.950   1.8320   14.950   2.5620   14.950   2.6200 0.4105000E-02 3.665000 
1 1 1   44    2   42 o   7.8130   2.1650   6.6000   2.8930   9.0250   3.2210 -2.425000 4.330000 
1 1 1   44    3    0 o   52.710   0.9353   52.710   0.9353   52.710   0.9353 0.000000 0.000000 
1 1 1   44    3    1 o   59.550   0.6338   60.160   0.8880   58.940   0.9046 1.214000 1.268000 
1 1 1   44    3    2 o   54.600   0.6667   55.000   0.9375   54.210   0.9482 0.7993000 1.333000 
1 1 1   44    3    3 o   35.810   0.8907   35.360   1.2720   36.260   1.2470 -0.9015000 1.781000 
1 1 1   44    3    4 o   80.420   0.5760   80.510   0.8201   80.330   0.8091 0.1796000 1.152000 
1 1 1   44    3    5 o   53.270   0.6684   53.610   0.9409   52.930   0.9496 0.6790000 1.337000 
1 1 1   44    3    6 o   18.290   1.7110   20.530   2.0850   16.050   2.7140 4.478000 3.422000 
1 1 1   44    3    7 f   36.830   0.8534   36.700   1.2160   36.960   1.1980 -0.2662000 1.707000 
1 1 1   44    3    8 o   26.930   1.1250   27.650   1.5480   26.200   1.6330 1.443000 2.251000 
1 1 1   44    3    9 o   43.200   0.7714   43.450   1.0920   42.940   1.0900 0.5023000 1.543000 
1 1 1   44    3   10 o   68.240   0.5993   68.150   0.8472   68.340   0.8478 -0.1952000 1.199000 
1 1 1   44    3   11 o   66.160   0.5977   65.090   0.8419   67.220   0.8486 -2.133000 1.195000 
1 1 1   44    3   12 o   55.170   0.6489   55.740   0.9074   54.600   0.9278 1.141000 1.298000 
1 1 1   44    3   13 o   44.600   0.7430   45.450   1.0220   43.760   1.0790 1.685000 1.486000 
1 1 1   44    3   14 o   36.570   0.8551   36.810   1.2000   36.330   1.2180 0.4789000 1.710000 
1 1 1   44    3   15 o   22.910   1.3590   25.430   1.6790   20.380   2.1380 5.055000 2.719000 
1 1 1   44    3   16 o   63.760   0.5975   62.870   0.8424   64.640   0.8476 -1.768000 1.195000 
1 1 1   44    3   17 o   15.320   2.1690   17.850   2.4310   12.800   3.5920 5.057000 4.337000 
1 1 1   44    3   18 o   69.970   0.5792   70.430   0.8151   69.520   0.8232 0.9084000 1.158000 
1 1 1   44    3   19 o   11.620   2.2980   9.6300   3.3660   13.620   3.1290 -3.987000 4.596000 
1 1 1   44    3   20 o   46.650   0.6989   46.470   0.9630   46.830   1.0130 -0.3582000 1.398000 
1 1 1   44    3   21 o   16.810   1.7690   18.610   2.1900   15.000   2.7790 3.611000 3.538000 
1 1 1   44    3   22 o   63.410   0.5872   64.030   0.8187   62.780   0.8420 1.243000 1.174000 
1 1 1   44    3   23 o   19.240   1.5900   16.170   2.5940   22.320   1.8400 -6.154000 3.180000 
1 1 1   44    3   24 o   27.690   1.0500   28.760   1.4310   26.630   1.5360 2.126000 2.100000 
1 1 1   44    3   25 o   31.990   0.9241   31.780   1.3070   32.200   1.3060 -0.4198000 1.848000 
1 1 1   44    3   26 o   27.200   1.0300   26.180   1.4880   28.220   1.4250 -2.048000 2.060000 
1 1 1   44    3   27 o   18.690   1.5110   19.020   2.0750   18.360   2.1970 0.6570000 3.022000 
1 1 1   44    3   28 o   56.120   0.5977   56.620   0.8488   55.620   0.8419 1.005000 1.195000 
1 1 1   44    3   29 o   28.840   1.1540   26.340   1.6740   31.330   1.5870 -4.983000 2.307000 
1 1 1   44    3   30 o   36.030   0.8119   35.670   1.1390   36.390   1.1570 -0.7185000 1.624000 
1 1 1   44    3   31 o   26.790   1.0430   27.180   1.4010   26.390   1.5460 0.7880000 2.087000 
1 1 1   44    3   32 f   12.190   2.3080   10.240   3.5610   14.150   2.9380 -3.910000 4.616000 
1 1 1   44    3   33 o   15.630   1.8910   18.840   2.0850   12.430   3.1560 6.410000 3.783000 
1 1 1   44    3   34 o   35.630   0.7849   34.640   1.1420   36.610   1.0770 -1.975000 1.570000 
1 1 1   44    3   35 o   8.1630   2.0760   5.9260   2.7150   10.400   3.1420 -4.475000 4.152000 
1 1 1   44    3   36 o   13.080   2.0180   13.150   2.8350   13.010   2.8720 0.1395000 4.036000 
1 1 1   44    3   37 o   18.810   1.3930   17.630   2.1000   19.990   1.8300 -2.362000 2.786000 
1 1 1   44    3   38 o   14.450   1.8630   15.300   2.4960   13.600   2.7660 1.699000 3.726000 
1 1 1   44    3   39 o   17.580   1.5240   17.330   2.1980   17.840   2.1120 -0.5136000 3.048000 
1 1 1   44    3   40 o   10.700   2.2360   11.580   3.1010   9.8120   3.2230 1.772000 4.472000 
1 1 1   44    3   41 o   11.670   2.1930   11.010   3.1990   12.330   3.0020 -1.325000 4.387000 
1 1 1   44    3   42 f   18.410   1.4810   16.960   2.2470   19.860   1.9290 -2.904000 2.962000 
1 1 1   44    4    0 o   60.100   0.8964   60.100   0.8964   60.100   0.8964 0.000000 0.000000 
1 1 1   44    4    1 o   77.190   0.5828   76.860   0.8183   77.520   0.8301 -0.6670000 1.166000 
1 1 1   44    4    2 o   28.140   1.1110   28.990   1.5270   27.290   1.6150 1.698000 2.222000 
1 1 1   44    4    3 o   27.510   1.1260   27.220   1.6120   27.810   1.5730 -0.5851000 2.252000 
1 1 1   44    4    4 o   61.210   0.6212   60.170   0.8876   62.250   0.8693 -2.083000 1.242000 
1 1 1   44    4    5 f   61.740   0.6229   61.720   0.8831   61.760   0.8787 -0.3850000E-01 1.246000 
1 1 1   44    4    6 o   32.140   0.9796   33.970   1.3260   30.300   1.4420 3.675000 1.959000 
1 1 1   44    4    7 o   17.010   1.8120   17.930   2.4640   16.080   2.6580 1.856000 3.624000 
1 1 1   44    4    8 o   36.580   0.8603   37.170   1.2010   35.980   1.2320 1.186000 1.721000 
1 1 1   44    4    9 o   16.910   1.8500   17.780   2.4770   16.040   2.7480 1.739000 3.699000 
1 1 1   44    4   10 o   76.650   0.5773   76.680   0.8166   76.620   0.8163 0.5506000E-01 1.155000 
1 1 1   44    4   11 o   43.880   0.7578   43.310   1.0810   44.460   1.0630 -1.151000 1.516000 
1 1 1   44    4   12 o   12.870   2.3050   13.140   3.2490   12.600   3.2700 0.5312000 4.610000 
1 1 1   44    4   13 o   41.850   0.7764   43.060   1.0640   40.640   1.1310 2.428000 1.553000 
1 1 1   44    4   14 o   10.780   2.2810   13.780   3.1840   7.7910   3.2670 5.986000 4.562000 
1 1 1   44    4   15 o   23.320   1.4370   23.500   1.8470   23.150   2.2010 0.3518000 2.874000 
1 1 1   44    4   16 o   54.270   0.9486   45.560   1.4960   62.970   1.1660 -17.40000 1.897000 
1 1 1   44    4   17 o   7.6980   2.2840   8.0370   3.2920   7.3600   3.1670 0.6773000 4.568000 
1 1 1   44    4   18 o   74.180   0.6167   73.510   0.7968   74.840   0.9414 -1.326000 1.233000 
1 1 1   44    4   19 o   21.290   1.3720   22.100   1.7790   20.490   2.0900 1.615000 2.744000 
1 1 1   44    4   20 o   32.540   0.9098   32.810   1.2310   32.270   1.3400 0.5484000 1.820000 
1 1 1   44    4   21 o   21.880   1.5770   21.640   2.1330   22.120   2.3220 -0.4838000 3.153000 
1 1 1   44    4   22 o   78.250   0.6114   78.060   0.9146   78.450   0.8117 -0.3953000 1.223000 
1 1 1   44    4   23 o   5.7680   1.9110   4.8850   2.3930   6.6510   2.9790 -1.766000 3.821000 
1 1 1   44    4   24 o   34.540   0.8663   34.730   1.2200   34.350   1.2300 0.3774000 1.733000 
1 1 1   44    4   25 o   40.720   0.7300   40.800   1.0190   40.630   1.0460 0.1772000 1.460000 
1 1 1   44    4   26 o   16.410   1.7800   15.310   2.6980   17.510   2.3220 -2.207000 3.559000 
1 1 1   44    4   27 o   34.500   0.8577   33.500   1.2410   35.500   1.1850 -2.002000 1.715000 
1 1 1   44    4   28 o   50.270   0.6334   49.710   0.8839   50.820   0.9075 -1.107000 1.267000 
1 1 1   44    4   29 o   16.420   1.7000   15.700   2.4570   17.140   2.3490 -1.439000 3.399000 
1 1 1   44    4   30 f   28.790   0.9785   28.430   1.3840   29.150   1.3830 -0.7188000 1.957000 
1 1 1   44    4   31 o   12.180   2.1800   13.800   2.8730   10.570   3.2800 3.226000 4.360000 
1 1 1   44    4   32 o   16.100   2.0070   12.490   3.4770   19.700   2.0070 -7.210000 4.014000 
1 1 1   44    4   33 o   25.510   1.0880   24.850   1.6060   26.180   1.4680 -1.333000 2.176000 
1 1 1   44    4   34 o   37.770   0.7550   37.810   1.0820   37.730   1.0540 0.8208000E-01 1.510000 
1 1 1   44    4   35 o   9.2950   2.1680   7.4300   3.0630   11.160   3.0690 -3.729000 4.336000 
1 1 1   44    4   36 o   11.400   2.2890   12.640   2.9750   10.160   3.4800 2.479000 4.579000 
1 1 1   44    4   37 o   22.410   1.2010   21.880   1.7500   22.930   1.6460 -1.053000 2.403000 
1 1 1   44    4   38 o   7.9130   2.3320   8.1690   3.3290   7.6560   3.2660 0.5131000 4.664000 
1 1 1   44    4   39 o   9.3930   2.2640   10.280   3.2380   8.5060   3.1660 1.772000 4.528000 
1 1 1   44    4   40 o   23.990   1.1480   22.410   1.7170   25.580   1.5240 -3.170000 2.296000 
1 1 1   44    4   41 o   9.2750   2.2680   9.8880   3.2100   8.6620   3.2040 1.225000 4.535000 
1 1 1   44    4   42 o   30.140   0.9231   28.840   1.3540   31.430   1.2550 -2.589000 1.846000 
1 1 1   44    5    0 o   55.900   0.9288   55.900   0.9288   55.900   0.9288 0.000000 0.000000 
1 1 1   44    5    1 o   79.530   0.5844   79.780   0.8156   79.280   0.8371 0.4936000 1.169000 
1 1 1   44    5    2 o   37.990   0.8487   38.510   1.1840   37.470   1.2160 1.042000 1.697000 
1 1 1   44    5    3 o   34.230   0.9334   34.440   1.3370   34.020   1.3020 0.4140000 1.867000 
1 1 1   44    5    4 o   56.440   0.6457   55.870   0.9167   57.020   0.9096 -1.150000 1.291000 
1 1 1   44    5    5 o   38.540   0.8557   38.540   1.2140   38.540   1.2060 -0.8087000E-02 1.711000 
1 1 1   44    5    6 o   43.550   0.7675   44.800   1.0590   42.300   1.1110 2.502000 1.535000 
1 1 1   44    5    7 o   18.230   1.7460   16.970   2.6510   19.490   2.2730 -2.520000 3.493000 
1 1 1   44    5    8 o   54.060   0.6726   54.260   0.9551   53.860   0.9472 0.4020000 1.345000 
1 1 1   44    5    9 o   12.930   2.3200   14.620   3.0350   11.250   3.5090 3.369000 4.640000 
1 1 1   44    5   10 o   46.550   0.7239   46.330   1.0140   46.780   1.0330 -0.4573000 1.448000 
1 1 1   44    5   11 o   34.850   0.9022   34.040   1.3180   35.660   1.2320 -1.619000 1.804000 
1 1 1   44    5   12 o   32.300   0.9569   34.180   1.2790   30.410   1.4230 3.776000 1.914000 
1 1 1   44    5   13 o   33.320   0.9326   33.850   1.3110   32.780   1.3270 1.063000 1.865000 
1 1 1   44    5   14 o   6.7130   2.1680   6.2510   2.8900   7.1750   3.2320 -0.9234000 4.335000 
1 1 1   44    5   15 o   18.170   1.7510   17.820   2.4870   18.520   2.4650 -0.7023000 3.502000 
1 1 1   44    5   16 o   36.230   1.1670   28.250   1.7840   44.210   1.5050 -15.95000 2.333000 
1 1 1   44    5   17 o   20.000   1.5750   22.650   1.8610   17.340   2.5410 5.311000 3.150000 
1 1 1   44    5   18 o   96.890   0.5832   96.690   0.8227   97.090   0.8267 -0.3956000 1.166000 
1 1 1   44    5   19 o   35.900   0.8491   36.570   1.1540   35.230   1.2460 1.346000 1.698000 
1 1 1   44    5   20 o   63.390   0.5940   63.300   0.8180   63.470   0.8615 -0.1676000 1.188000 
1 1 1   44    5   21 o   31.230   0.9722   32.170   1.3120   30.290   1.4350 1.879000 1.944000 
1 1 1   44    5   22 o   80.200   0.6469   80.170   0.9088   80.230   0.9209 -0.6273000E-01 1.294000 
1 1 1   44    5   23 o   8.2780   2.3440   7.9210   3.2990   8.6360   3.3320 -0.7151000 4.689000 
1 1 1   44    5   24 o   18.160   1.5360   18.670   2.0900   17.660   2.2510 1.017000 3.071000 
1 1 1   44    5   25 o   34.900   0.8443   34.600   1.1830   35.200   1.2050 -0.6010000 1.689000 
1 1 1   44    5   26 o   13.200   2.1700   13.690   2.9480   12.710   3.1860 0.9796000 4.340000 
1 1 1   44    5   27 o   38.950   0.7759   39.750   1.0480   38.150   1.1450 1.599000 1.552000 
1 1 1   44    5   28 o   44.100   0.6889   43.300   0.9832   44.900   0.9652 -1.604000 1.378000 
1 1 1   44    5   29 o   9.0310   2.2890   7.4390   3.1780   10.620   3.2960 -3.185000 4.578000 
1 1 1   44    5   30 o   11.800   2.2490   11.930   3.1390   11.670   3.2220 0.2527000 4.499000 
1 1 1   44    5   31 o   5.2230   1.7730   5.3480   2.5490   5.0970   2.4660 0.2513000 3.546000 
1 1 1   44    5   32 o   19.120   1.7450   20.650   2.0090   17.600   2.8530 3.043000 3.490000 
1 1 1   44    5   33 o   21.720   1.3820   19.410   2.0540   24.030   1.8490 -4.624000 2.763000 
1 1 1   44    5   34 o   23.260   1.1470   23.930   1.5890   22.580   1.6550 1.354000 2.294000 
1 1 1   44    5   35 o   6.2910   1.9820   7.0580   3.0080   5.5250   2.5820 1.533000 3.964000 
1 1 1   44    5   36 o   9.3580   1.9850   5.1870   2.4740   13.530   3.1050 -8.341000 3.971000 
1 1 1   44    5   37 o   23.040   1.2530   20.560   1.8420   25.530   1.6990 -4.969000 2.506000 
1 1 1   44    5   38 o   7.0660   2.0060   9.3790   3.2650   4.7520   2.3320 4.626000 4.013000 
1 1 1   44    5   39 o   7.7310   2.0890   5.6170   2.6360   9.8460   3.2410 -4.230000 4.178000 
1 1 1   44    5   40 o   6.7390   2.0710   6.9810   2.9860   6.4970   2.8710 0.4841000 4.143000 
1 1 1   44    5   41 o   11.930   2.1940   11.350   3.1760   12.520   3.0290 -1.173000 4.389000 
1 1 1   44    5   42 o   30.200   0.9241   31.360   1.2360   29.040   1.3740 2.314000 1.848000 
1 1 1   44    6    0 o   70.150   0.8593   70.150   0.8593   70.150   0.8593 0.000000 0.000000 
1 1 1   44    6    1 o   67.250   0.6140   67.730   0.8746   66.760   0.8621 0.9657000 1.228000 
1 1 1   44    6    2 o   40.660   0.7999   40.670   1.1320   40.660   1.1310 0.1767000E-01 1.600000 
1 1 1   44    6    3 o   17.870   1.7630   18.710   2.3820   17.040   2.5980 1.673000 3.525000 
1 1 1   44    6    4 o   39.030   0.8293   39.340   1.1440   38.720   1.2010 0.6144000 1.659000 
1 1 1   44    6    5 o   9.3310   2.3780   10.730   3.4270   7.9360   3.2970 2.791000 4.755000 
1 1 1   44    6    6 o   68.350   0.6072   68.700   0.8561   68.000   0.8613 0.6941000 1.214000 
1 1 1   44    6    7 o   14.450   2.1390   12.080   3.3380   16.820   2.6760 -4.746000 4.278000 
1 1 1   44    6    8 o   58.890   0.6434   58.860   0.9073   58.920   0.9126 -0.5886000E-01 1.287000 
1 1 1   44    6    9 o   26.680   1.1780   25.870   1.7070   27.500   1.6240 -1.627000 2.356000 
1 1 1   44    6   10 o   53.620   0.6715   53.650   0.9364   53.590   0.9626 0.6218000E-01 1.343000 
1 1 1   44    6   11 o   20.310   1.5430   19.420   2.3240   21.200   2.0300 -1.780000 3.086000 
1 1 1   44    6   12 o   49.240   0.6755   49.970   0.9658   48.510   0.9446 1.461000 1.351000 
1 1 1   44    6   13 o   28.970   1.0540   30.350   1.4230   27.580   1.5560 2.768000 2.109000 
1 1 1   44    6   14 o   45.440   0.7958   46.140   1.1740   44.750   1.0750 1.393000 1.592000 
1 1 1   44    6   15 f   35.000   1.0480   33.600   1.5410   36.390   1.4220 -2.794000 2.096000 
1 1 1   44    6   16 o   18.240   1.6400   18.060   2.3800   18.420   2.2570 -0.3661000 3.280000 
1 1 1   44    6   17 o   44.750   0.7205   43.970   1.0360   45.520   1.0020 -1.548000 1.441000 
1 1 1   44    6   18 o   81.790   0.5600   81.110   0.7884   82.470   0.7954 -1.358000 1.120000 
1 1 1   44    6   19 o   24.790   1.1270   23.760   1.6410   25.810   1.5450 -2.042000 2.254000 
1 1 1   44    6   20 o   39.200   0.7727   38.810   1.0590   39.580   1.1260 -0.7721000 1.545000 
1 1 1   44    6   21 o   20.440   1.4090   19.460   2.0640   21.420   1.9190 -1.969000 2.818000 
1 1 1   44    6   22 o   71.750   0.5733   70.960   0.7927   72.550   0.8285 -1.591000 1.147000 
1 1 1   44    6   23 o   36.680   0.8308   36.270   1.1640   37.080   1.1860 -0.8086000 1.662000 
1 1 1   44    6   24 o   21.370   1.3430   22.110   1.7930   20.630   1.9990 1.476000 2.685000 
1 1 1   44    6   25 o   33.270   0.8883   32.260   1.2610   34.270   1.2510 -2.005000 1.777000 
1 1 1   44    6   26 o   25.960   1.1300   27.040   1.5080   24.880   1.6820 2.153000 2.259000 
1 1 1   44    6   27 o   29.920   0.9723   29.610   1.3520   30.220   1.3980 -0.6037000 1.945000 
1 1 1   44    6   28 o   41.950   0.7207   42.100   1.0140   41.800   1.0250 0.3074000 1.441000 
1 1 1   44    6   29 o   27.890   1.0030   27.400   1.3990   28.380   1.4370 -0.9753000 2.005000 
1 1 1   44    6   30 o   8.4970   2.2940   8.2790   3.2070   8.7160   3.2820 -0.4378000 4.589000 
1 1 1   44    6   31 o   12.510   2.1760   16.080   2.8450   8.9340   3.2920 7.144000 4.351000 
1 1 1   44    6   32 o   36.490   1.2050   25.990   2.0230   46.990   1.3100 -21.00000 2.410000 
1 1 1   44    6   33 o   17.870   1.5260   18.110   2.1030   17.630   2.2120 0.4817000 3.052000 
1 1 1   44    6   34 o   8.2850   2.1330   10.030   3.1370   6.5380   2.8900 3.493000 4.265000 
1 1 1   44    6   35 o   19.810   1.3190   20.180   1.8460   19.440   1.8830 0.7382000 2.637000 
1 1 1   44    6   36 o   6.8790   2.0020   4.9800   2.4050   8.7780   3.2000 -3.798000 4.003000 
1 1 1   44    6   37 o   12.570   2.2110   11.720   3.0520   13.420   3.2000 -1.699000 4.422000 
1 1 1   44    6   38 o   7.2910   2.1300   8.0290   3.1320   6.5530   2.8870 1.475000 4.259000 
1 1 1   44    6   39 o   7.4510   2.1730   7.6690   3.0980   7.2340   3.0480 0.4348000 4.345000 
1 1 1   44    6   40 o   10.090   2.2600   11.040   3.1810   9.1350   3.2130 1.906000 4.521000 
1 1 1   44    6   41 o   9.1490   2.2670   8.9890   3.2080   9.3090   3.2060 -0.3200000 4.535000 
1 1 1   44    6   42 o   29.920   0.9395   30.020   1.2940   29.810   1.3630 0.2046000 1.879000 
1 1 1   44    7    0 o   13.050   3.4450   13.050   3.4450   13.050   3.4450 0.000000 0.000000 
1 1 1   44    7    1 o   73.930   0.5930   74.270   0.8513   73.600   0.8257 0.6691000 1.186000 
1 1 1   44    7    2 o   53.100   0.6713   52.920   0.9398   53.280   0.9589 -0.3666000 1.343000 
1 1 1   44    7    3 o   31.230   1.0370   30.860   1.4880   31.590   1.4450 -0.7374000 2.074000 
1 1 1   44    7    4 o   34.230   0.9667   34.560   1.3790   33.900   1.3550 0.6571000 1.933000 
1 1 1   44    7    5 o   39.370   0.8536   39.940   1.1820   38.810   1.2310 1.128000 1.707000 
1 1 1   44    7    6 o   57.810   0.6539   57.910   0.9383   57.700   0.9110 0.2090000 1.308000 
1 1 1   44    7    7 o   22.100   1.4320   22.450   1.9670   21.760   2.0820 0.6867000 2.865000 
1 1 1   44    7    8 o   37.040   0.8830   38.100   1.2280   35.990   1.2690 2.117000 1.766000 
1 1 1   44    7    9 o   28.810   1.1060   28.580   1.5680   29.050   1.5590 -0.4705000 2.211000 
1 1 1   44    7   10 o   75.250   0.5831   75.100   0.8206   75.400   0.8286 -0.2944000 1.166000 
1 1 1   44    7   11 o   6.5040   2.0930   7.1140   3.1290   5.8930   2.7810 1.221000 4.187000 
1 1 1   44    7   12 o   7.7110   2.2480   8.9260   3.3950   6.4950   2.9490 2.431000 4.497000 
1 1 1   44    7   13 f   7.3770   2.2250   7.2380   3.1230   7.5150   3.1700 -0.2775000 4.450000 
1 1 1   44    7   14 o   47.180   0.7142   46.140   1.0270   48.230   0.9930 -2.082000 1.428000 
1 1 1   44    7   15 o   29.430   1.3070   29.290   1.7160   29.580   1.9710 -0.2953000 2.613000 
1 1 1   44    7   16 o   28.050   1.1010   30.590   1.4290   25.500   1.6740 5.085000 2.201000 
1 1 1   44    7   17 o   41.450   0.7292   41.910   1.0380   40.990   1.0240 0.9194000 1.458000 
1 1 1   44    7   18 o   68.570   0.5738   69.260   0.7932   67.890   0.8293 1.375000 1.148000 
1 1 1   44    7   19 o   27.660   1.0440   27.910   1.4380   27.420   1.5150 0.4926000 2.089000 
1 1 1   44    7   20 o   8.9730   2.4390   8.2400   3.2470   9.7060   3.6400 -1.466000 4.878000 
1 1 1   44    7   21 o   32.370   1.2670   30.070   2.2220   34.680   1.2200 -4.612000 2.534000 
1 1 1   44    7   22 o   40.170   1.0190   38.890   1.2590   41.450   1.6020 -2.565000 2.038000 
1 1 1   44    7   23 o   53.080   0.6279   52.150   0.8983   54.000   0.8775 -1.852000 1.256000 
1 1 1   44    7   24 o   50.100   0.6530   50.070   0.9158   50.120   0.9312 -0.4854000E-01 1.306000 
1 1 1   44    7   25 o   35.960   0.8129   34.920   1.1360   37.000   1.1630 -2.083000 1.626000 
1 1 1   44    7   26 o   19.880   1.4640   20.610   1.9380   19.150   2.1960 1.463000 2.928000 
1 1 1   44    7   27 o   14.580   2.0000   12.020   3.1820   17.130   2.4230 -5.113000 4.000000 
1 1 1   44    7   28 o   15.520   1.8570   16.390   2.4990   14.660   2.7470 1.736000 3.714000 
1 1 1   44    7   29 o   43.290   0.7094   43.530   0.9996   43.060   1.0070 0.4758000 1.419000 
1 1 1   44    7   30 o   20.830   1.3890   18.060   2.2150   23.610   1.6750 -5.550000 2.777000 
1 1 1   44    7   31 o   15.250   1.9540   16.310   2.4710   14.190   3.0280 2.115000 3.908000 
1 1 1   44    7   32 o   29.930   1.0750   33.350   1.2140   26.520   1.7750 6.833000 2.151000 
1 1 1   44    7   33 o   26.250   1.0270   25.980   1.4670   26.520   1.4370 -0.5417000 2.053000 
1 1 1   44    7   34 o   11.420   2.1680   11.340   3.0760   11.500   3.0560 -0.1683000 4.335000 
1 1 1   44    7   35 o   11.970   2.0680   9.2830   3.2340   14.660   2.5790 -5.382000 4.136000 
1 1 1   44    7   36 o   15.970   1.8090   16.060   2.2650   15.880   2.8220 0.1777000 3.618000 
1 1 1   44    7   37 o   18.940   1.4940   18.850   2.1650   19.030   2.0600 -0.1815000 2.988000 
1 1 1   44    7   38 o   9.6870   2.2800   9.7030   3.2300   9.6710   3.2190 0.3227000E-01 4.560000 
1 1 1   44    7   39 o   12.110   2.1290   12.320   2.9610   11.900   3.0590 0.4145000 4.257000 
1 1 1   44    7   40 o   11.120   2.1330   8.8690   3.1980   13.380   2.8230 -4.509000 4.266000 
1 1 1   44    7   41 o   8.7670   2.1390   6.9570   2.9740   10.580   3.0740 -3.620000 4.277000 
1 1 1   44    7   42 o   17.550   1.6900   19.070   2.5030   16.030   2.2720 3.038000 3.380000 
1 1 1   44    8    0 o   83.800   0.8516   83.800   0.8516   83.800   0.8516 0.000000 0.000000 
1 1 1   44    8    1 o   54.130   0.6699   54.590   0.9576   53.660   0.9371 0.9338000 1.340000 
1 1 1   44    8    2 o   31.130   0.9951   30.440   1.4320   31.830   1.3820 -1.391000 1.990000 
1 1 1   44    8    3 o   37.130   0.8743   36.680   1.2470   37.580   1.2260 -0.8982000 1.749000 
1 1 1   44    8    4 o   27.810   1.1540   27.830   1.6340   27.780   1.6310 0.4129000E-01 2.309000 
1 1 1   44    8    5 o   64.570   0.6145   64.890   0.8621   64.250   0.8759 0.6380000 1.229000 
1 1 1   44    8    6 o   58.260   0.6455   57.380   0.9326   59.140   0.8928 -1.755000 1.291000 
1 1 1   44    8    7 o   32.690   0.9812   32.440   1.3780   32.930   1.3970 -0.4918000 1.962000 
1 1 1   44    8    8 o   39.350   0.8364   40.080   1.1820   38.620   1.1840 1.458000 1.673000 
1 1 1   44    8    9 o   17.480   1.8010   17.180   2.5150   17.790   2.5780 -0.6035000 3.602000 
1 1 1   44    8   10 o   28.070   1.1280   26.480   1.6890   29.670   1.4940 -3.191000 2.255000 
1 1 1   44    8   11 o   52.110   0.6825   51.810   0.9809   52.400   0.9493 -0.5843000 1.365000 
1 1 1   44    8   12 o   8.5500   2.2370   5.0490   2.4730   12.050   3.7280 -7.001000 4.473000 
1 1 1   44    8   13 o   22.650   1.3210   22.280   1.8820   23.010   1.8540 -0.7296000 2.642000 
1 1 1   44    8   14 o   45.510   0.9201   46.040   1.1670   44.980   1.4230 1.051000 1.840000 
1 1 1   44    8   15 o   29.220   1.2590   26.980   1.6530   31.470   1.9000 -4.486000 2.519000 
1 1 1   44    8   16 o   36.460   0.8412   36.590   1.1860   36.330   1.1930 0.2544000 1.682000 
1 1 1   44    8   17 o   9.1270   2.3310   8.3280   3.2380   9.9250   3.3540 -1.597000 4.662000 
1 1 1   44    8   18 o   35.610   0.8607   35.050   1.2310   36.170   1.2030 -1.115000 1.721000 
1 1 1   44    8   19 o   26.970   1.1000   27.290   1.5140   26.660   1.5950 0.6306000 2.199000 
1 1 1   44    8   20 o   13.120   2.0930   17.210   2.4430   9.0360   3.4000 8.175000 4.186000 
1 1 1   44    8   21 o   54.790   0.6398   55.020   0.9019   54.560   0.9076 0.4593000 1.280000 
1 1 1   44    8   22 o   26.580   1.0860   27.900   1.4590   25.260   1.6080 2.634000 2.171000 
1 1 1   44    8   23 o   33.030   0.8880   33.040   1.2320   33.020   1.2790 0.1067000E-01 1.776000 
1 1 1   44    8   24 o   42.640   0.7055   42.960   0.9679   42.320   1.0270 0.6374000 1.411000 
1 1 1   44    8   25 o   34.750   0.8455   36.360   1.1790   33.140   1.2120 3.217000 1.691000 
1 1 1   44    8   26 o   14.560   2.0550   14.920   2.8190   14.210   2.9900 0.7137000 4.109000 
1 1 1   44    8   27 o   31.390   0.9313   31.120   1.2900   31.650   1.3440 -0.5340000 1.863000 
1 1 1   44    8   28 o   12.210   2.2270   12.030   3.1670   12.400   3.1330 -0.3605000 4.455000 
1 1 1   44    8   29 o   47.670   0.6557   47.940   0.9137   47.400   0.9408 0.5485000 1.311000 
1 1 1   44    8   30 o   29.080   0.9522   29.200   1.3000   28.970   1.3910 0.2305000 1.904000 
1 1 1   44    8   31 f   15.620   1.9620   13.410   3.1770   17.830   2.3030 -4.420000 3.924000 
1 1 1   44    8   32 o   6.7490   2.0710   7.2030   3.0070   6.2950   2.8480 0.9080000 4.142000 
1 1 1   44    8   33 o   25.000   1.0700   25.240   1.4450   24.770   1.5790 0.4666000 2.140000 
1 1 1   44    8   34 o   9.9580   2.1370   12.110   2.9330   7.8070   3.1100 4.303000 4.275000 
1 1 1   44    8   35 o   7.8590   2.2140   8.3560   3.2210   7.3620   3.0400 0.9940000 4.429000 
1 1 1   44    8   36 o   12.460   2.1680   14.270   2.6220   10.650   3.4540 3.620000 4.337000 
1 1 1   44    8   37 f   19.080   1.3880   18.990   1.9350   19.170   1.9900 -0.1896000 2.776000 
1 1 1   44    8   38 o   10.150   2.1740   7.9900   3.1600   12.320   2.9860 -4.326000 4.347000 
1 1 1   44    8   39 o   6.6880   2.0170   5.8410   2.6840   7.5350   3.0110 -1.694000 4.034000 
1 1 1   44    8   40 o   7.8790   2.1470   8.9910   3.1980   6.7660   2.8660 2.225000 4.294000 
1 1 1   44    8   41 o   6.9030   2.0700   6.7880   2.9160   7.0180   2.9380 -0.2307000 4.140000 
1 1 1   44    9    0 o   36.100   1.3210   36.100   1.3210   36.100   1.3210 0.000000 0.000000 
1 1 1   44    9    1 o   15.920   2.0630   13.160   3.4230   18.690   2.3020 -5.533000 4.126000 
1 1 1   44    9    2 o   23.640   1.2870   23.510   1.8500   23.770   1.7910 -0.2612000 2.575000 
1 1 1   44    9    3 o   31.780   1.0260   33.390   1.3640   30.170   1.5330 3.218000 2.052000 
1 1 1   44    9    4 o   8.0980   2.3380   8.9780   3.4650   7.2190   3.1390 1.759000 4.676000 
1 1 1   44    9    5 o   58.160   0.6342   58.570   0.8844   57.760   0.9092 0.8036000 1.268000 
1 1 1   44    9    6 o   25.530   1.2300   25.910   1.7550   25.140   1.7230 0.7726000 2.459000 
1 1 1   44    9    7 o   39.170   0.8476   37.460   1.2200   40.870   1.1770 -3.411000 1.695000 
1 1 1   44    9    8 o   55.030   0.6726   55.130   0.9587   54.930   0.9437 0.2007000 1.345000 
1 1 1   44    9    9 o   14.320   2.2380   15.200   2.9780   13.440   3.3400 1.751000 4.475000 
1 1 1   44    9   10 o   10.390   2.4830   11.070   3.5060   9.7080   3.5170 1.358000 4.966000 
1 1 1   44    9   11 o   64.360   0.6086   64.170   0.8759   64.550   0.8453 -0.3793000 1.217000 
1 1 1   44    9   12 o   15.950   2.2170   18.610   2.5690   13.290   3.6140 5.319000 4.434000 
1 1 1   44    9   13 f   40.110   1.0210   40.840   1.2340   39.390   1.6270 1.455000 2.042000 
1 1 1   44    9   14 o   34.960   0.9076   34.780   1.3320   35.140   1.2340 -0.3579000 1.815000 
1 1 1   44    9   15 o   46.990   0.7053   46.890   1.0070   47.090   0.9882 -0.1927000 1.411000 
1 1 1   44    9   16 o   48.170   0.6881   47.820   0.9837   48.520   0.9624 -0.7017000 1.376000 
1 1 1   44    9   17 o   19.150   1.4780   18.840   2.1200   19.460   2.0600 -0.6258000 2.956000 
1 1 1   44    9   18 o   42.140   0.7430   41.330   1.0550   42.960   1.0470 -1.626000 1.486000 
1 1 1   44    9   19 o   22.880   1.2780   21.660   1.8710   24.110   1.7410 -2.448000 2.556000 
1 1 1   44    9   20 o   27.940   1.0580   28.310   1.4260   27.560   1.5650 0.7517000 2.117000 
1 1 1   44    9   21 o   57.340   0.6199   57.090   0.8699   57.590   0.8835 -0.4953000 1.240000 
1 1 1   44    9   22 o   18.240   1.5440   18.400   2.0870   18.080   2.2760 0.3236000 3.088000 
1 1 1   44    9   23 f   12.620   2.1350   15.210   2.6760   10.040   3.3280 5.169000 4.271000 
1 1 1   44    9   24 o   23.010   1.2510   23.050   1.7710   22.960   1.7680 0.8518000E-01 2.502000 
1 1 1   44    9   25 o   20.060   1.4080   18.510   2.1660   21.600   1.7980 -3.097000 2.815000 
1 1 1   44    9   26 o   9.8360   2.3760   8.8040   3.2990   10.870   3.4190 -2.063000 4.752000 
1 1 1   44    9   27 o   33.660   0.9463   33.230   1.4170   34.100   1.2540 -0.8770000 1.893000 
1 1 1   44    9   28 o   18.900   1.5350   21.130   1.9570   16.660   2.3640 4.465000 3.069000 
1 1 1   44    9   29 o   40.400   0.7440   39.990   1.0670   40.810   1.0370 -0.8194000 1.488000 
1 1 1   44    9   30 o   19.610   1.4300   18.430   2.1540   20.790   1.8820 -2.360000 2.860000 
1 1 1   44    9   31 o   15.180   1.8530   14.340   2.7460   16.030   2.4900 -1.692000 3.707000 
1 1 1   44    9   32 o   13.270   2.0450   10.950   3.1810   15.590   2.5700 -4.647000 4.090000 
1 1 1   44    9   33 o   10.250   2.2760   10.600   3.1640   9.8950   3.2710 0.7096000 4.551000 
1 1 1   44    9   34 o   23.460   1.1410   22.450   1.6500   24.470   1.5760 -2.016000 2.281000 
1 1 1   44    9   35 o   20.410   1.3530   20.730   1.8960   20.100   1.9300 0.6297000 2.706000 
1 1 1   44    9   36 o   12.590   2.1860   10.330   3.6060   14.860   2.4730 -4.533000 4.372000 
1 1 1   44    9   37 o   11.560   2.1190   11.860   2.9360   11.260   3.0550 0.5906000 4.237000 
1 1 1   44    9   38 o   12.630   2.0450   12.820   2.9950   12.430   2.7860 0.3899000 4.090000 
1 1 1   44    9   39 f   14.620   1.9640   16.710   2.2070   12.530   3.2490 4.175000 3.928000 
1 1 1   44    9   40 o   20.790   1.3100   21.250   1.7330   20.320   1.9650 0.9323000 2.620000 
1 1 1   44    9   41 o   5.9860   1.9390   6.3610   2.8320   5.6100   2.6500 0.7509000 3.878000 
1 1 1   44   10    0 o   7.3060   3.2000   7.3060   3.2000   7.3060   3.2000 0.000000 0.000000 
1 1 1   44   10    1 o   45.430   0.7525   46.220   1.0740   44.640   1.0540 1.578000 1.505000 
1 1 1   44   10    2 o   14.060   2.1840   14.240   3.0470   13.870   3.1310 0.3755000 4.369000 
1 1 1   44   10    3 o   51.290   0.6913   50.380   0.9762   52.210   0.9790 -1.835000 1.383000 
1 1 1   44   10    4 f   24.430   1.2480   24.320   1.7670   24.550   1.7630 -0.2290000 2.496000 
1 1 1   44   10    5 o   50.700   0.7041   50.280   0.9910   51.110   1.0000 -0.8354000 1.408000 
1 1 1   44   10    6 o   38.290   0.8593   39.350   1.2120   37.230   1.2180 2.116000 1.719000 
1 1 1   44   10    7 o   41.420   0.8129   41.850   1.1120   40.980   1.1860 0.8740000 1.626000 
1 1 1   44   10    8 o   24.900   1.2780   25.190   1.8240   24.610   1.7890 0.5752000 2.555000 
1 1 1   44   10    9 o   16.790   1.9750   14.630   3.1370   18.960   2.4000 -4.333000 3.950000 
1 1 1   44   10   10 o   5.4180   1.8490   5.8180   2.7520   5.0190   2.4700 0.7985000 3.698000 
1 1 1   44   10   11 o   9.4720   2.4200   7.0830   3.1320   11.860   3.6920 -4.777000 4.841000 
1 1 1   44   10   12 o   19.630   1.8030   18.410   2.6230   20.850   2.4730 -2.442000 3.605000 
1 1 1   44   10   13 o   26.540   1.1330   26.810   1.5540   26.270   1.6500 0.5394000 2.266000 
1 1 1   44   10   14 o   18.790   2.0710   25.160   2.0300   12.430   3.6110 12.73000 4.142000 
1 1 1   44   10   15 o   32.030   0.9586   32.530   1.3740   31.540   1.3370 0.9904000 1.917000 
1 1 1   44   10   16 o   61.860   0.6093   61.510   0.8673   62.200   0.8561 -0.6929000 1.219000 
1 1 1   44   10   17 o   20.690   1.4540   16.730   2.3910   24.640   1.6540 -7.909000 2.907000 
1 1 1   44   10   18 o   29.350   1.0040   30.080   1.3790   28.620   1.4610 1.466000 2.009000 
1 1 1   44   10   19 o   11.550   2.2360   9.2510   3.2500   13.840   3.0720 -4.591000 4.472000 
1 1 1   44   10   20 o   44.510   0.7048   44.150   0.9548   44.860   1.0370 -0.7106000 1.410000 
1 1 1   44   10   21 o   29.430   1.0010   29.190   1.4200   29.680   1.4090 -0.4905000 2.001000 
1 1 1   44   10   22 o   9.4040   2.1900   12.050   3.2130   6.7600   2.9760 5.288000 4.380000 
1 1 1   44   10   23 o   19.450   1.4030   18.430   2.0970   20.470   1.8640 -2.046000 2.806000 
1 1 1   44   10   24 o   24.860   1.1320   25.380   1.5640   24.350   1.6360 1.026000 2.264000 
1 1 1   44   10   25 o   25.290   1.0900   25.860   1.5270   24.710   1.5570 1.153000 2.181000 
1 1 1   44   10   26 o   24.420   1.1970   24.850   1.6190   23.990   1.7640 0.8552000 2.394000 
1 1 1   44   10   27 o   20.330   1.4060   19.650   1.9940   21.020   1.9840 -1.372000 2.813000 
1 1 1   44   10   28 o   34.390   0.8218   35.880   1.0960   32.910   1.2250 2.967000 1.644000 
1 1 1   44   10   29 o   24.580   1.1190   23.410   1.6100   25.760   1.5530 -2.349000 2.237000 
1 1 1   44   10   30 o   13.000   2.0310   16.210   2.4220   9.7920   3.2620 6.423000 4.063000 
1 1 1   44   10   31 o   9.6980   2.2260   7.9720   3.1290   11.420   3.1680 -3.453000 4.453000 
1 1 1   44   10   32 o   6.7890   2.0550   5.7420   2.6520   7.8370   3.1420 -2.096000 4.111000 
1 1 1   44   10   33 o   7.8310   2.1750   7.1600   2.9400   8.5020   3.2070 -1.342000 4.351000 
1 1 1   44   10   34 o   7.1310   1.9690   4.9680   2.3940   9.2930   3.1270 -4.325000 3.938000 
1 1 1   44   10   35 o   18.180   1.5570   15.150   2.6190   21.210   1.6860 -6.053000 3.115000 
1 1 1   44   10   36 o   28.390   1.0590   29.740   1.4410   27.030   1.5520 2.717000 2.118000 
1 1 1   44   10   37 o   6.5110   2.0370   6.0620   2.7450   6.9610   3.0110 -0.8986000 4.075000 
1 1 1   44   10   38 o   7.9520   2.1680   9.2390   3.1910   6.6640   2.9360 2.575000 4.336000 
1 1 1   44   10   39 o   16.560   1.7140   15.720   2.4070   17.410   2.4400 -1.688000 3.427000 
1 1 1   44   10   40 o   13.330   2.0230   9.9510   3.2090   16.710   2.4640 -6.764000 4.046000 
1 1 1   44   10   41 f   9.6820   2.1740   11.930   3.0220   7.4290   3.1250 4.506000 4.347000 
1 1 1   44   11    0 f   12.120   3.5480   12.120   3.5480   12.120   3.5480 0.000000 0.000000 
1 1 1   44   11    1 o   49.860   0.7111   49.510   1.0150   50.210   0.9962 -0.6974000 1.422000 
1 1 1   44   11    2 o   31.530   1.0050   32.180   1.3850   30.890   1.4570 1.289000 2.010000 
1 1 1   44   11    3 o   33.470   0.9490   33.370   1.3410   33.580   1.3430 -0.2101000 1.898000 
1 1 1   44   11    4 o   32.250   1.0530   33.680   1.2960   30.820   1.6610 2.862000 2.107000 
1 1 1   44   11    5 o   46.680   0.7351   46.980   1.0190   46.380   1.0600 0.6000000 1.470000 
1 1 1   44   11    6 o   62.880   0.6187   63.380   0.8864   62.390   0.8634 0.9898000 1.237000 
1 1 1   44   11    7 o   36.940   0.9137   34.880   1.3510   39.000   1.2300 -4.120000 1.827000 
1 1 1   44   11    8 f   68.370   0.5978   67.900   0.8490   68.840   0.8417 -0.9432000 1.196000 
1 1 1   44   11    9 o   24.990   1.2750   24.700   1.7940   25.280   1.8110 -0.5839000 2.549000 
1 1 1   44   11   10 o   35.920   0.8830   36.810   1.1900   35.030   1.3050 1.778000 1.766000 
1 1 1   44   11   11 o   44.040   0.8089   45.380   1.0460   42.700   1.2340 2.673000 1.618000 
1 1 1   44   11   12 o   23.310   1.3060   23.330   1.8770   23.300   1.8180 0.2795000E-01 2.613000 
1 1 1   44   11   13 o   7.1140   2.1260   8.6990   3.3390   5.5290   2.6340 3.170000 4.253000 
1 1 1   44   11   14 o   41.130   0.8010   42.530   1.0970   39.730   1.1680 2.803000 1.602000 
1 1 1   44   11   15 o   13.570   2.1770   14.540   2.9830   12.600   3.1710 1.942000 4.353000 
1 1 1   44   11   16 o   34.490   0.8708   34.520   1.2420   34.470   1.2210 0.5439000E-01 1.742000 
1 1 1   44   11   17 o   8.8310   2.3250   7.7420   3.2470   9.9200   3.3290 -2.178000 4.650000 
1 1 1   44   11   18 o   33.160   0.9390   32.700   1.3540   33.620   1.3010 -0.9140000 1.878000 
1 1 1   44   11   19 o   18.880   1.9920   25.470   1.7780   12.280   3.5660 13.19000 3.985000 
1 1 1   44   11   20 o   26.790   1.0850   27.490   1.4560   26.100   1.6080 1.390000 2.169000 
1 1 1   44   11   21 o   23.720   1.1950   22.930   1.7360   24.510   1.6420 -1.574000 2.389000 
1 1 1   44   11   22 o   23.760   1.1710   24.500   1.5760   23.010   1.7310 1.493000 2.341000 
1 1 1   44   11   23 o   7.5410   2.1750   7.8890   3.1330   7.1930   3.0170 0.6956000 4.349000 
1 1 1   44   11   24 o   10.390   2.3190   9.7010   3.2760   11.080   3.2840 -1.382000 4.639000 
1 1 1   44   11   25 o   20.030   1.3820   21.480   1.8090   18.580   2.0910 2.904000 2.765000 
1 1 1   44   11   26 o   30.470   0.9796   28.690   1.4320   32.240   1.3370 -3.552000 1.959000 
1 1 1   44   11   27 o   43.790   0.7157   43.900   1.0090   43.670   1.0150 0.2247000 1.431000 
1 1 1   44   11   28 o   22.150   1.2370   20.980   1.8270   23.320   1.6670 -2.340000 2.473000 
1 1 1   44   11   29 o   6.9550   2.1120   7.4420   3.1070   6.4680   2.8610 0.9741000 4.224000 
1 1 1   44   11   30 o   15.950   1.7980   14.820   2.7680   17.070   2.2970 -2.252000 3.597000 
1 1 1   44   11   31 o   5.7250   2.6550  ?   ?    5.7250   2.6550      ?      ? 
1 1 1   44   11   32 o   11.550   2.1080   13.530   2.8610   9.5750   3.0960 3.955000 4.215000 
1 1 1   44   11   33 o   16.670   1.6780   18.340   2.1110   15.000   2.6090 3.344000 3.357000 
1 1 1   44   11   34 o   17.870   1.5420   17.190   2.2250   18.550   2.1360 -1.364000 3.085000 
1 1 1   44   11   35 o   8.9820   2.3710   8.6910   3.4210   9.2730   3.2830 -0.5820000 4.742000 
1 1 1   44   11   36 o   14.610   2.2050   16.820   2.4290   12.410   3.6810 4.407000 4.410000 
1 1 1   44   11   37 o   11.620   2.0080   15.090   2.4220   8.1450   3.2040 6.943000 4.016000 
1 1 1   44   11   38 o   8.8930   2.2010   6.9550   2.9720   10.830   3.2470 -3.876000 4.402000 
1 1 1   44   11   39 o   10.180   2.3140   9.4990   3.1730   10.850   3.3700 -1.356000 4.629000 
1 1 1   44   11   40 o   8.2580   2.2070   6.0770   2.7390   10.440   3.4620 -4.362000 4.414000 
1 1 1   44   12    0 o   22.770   1.9930   22.770   1.9930   22.770   1.9930 0.000000 0.000000 
1 1 1   44   12    1 o   85.470   0.5938   84.890   0.8300   86.060   0.8495 -1.165000 1.188000 
1 1 1   44   12    2 o   39.840   0.8638   40.600   1.2030   39.080   1.2400 1.518000 1.728000 
1 1 1   44   12    3 o   47.120   0.7434   47.730   1.0840   46.500   1.0180 1.222000 1.487000 
1 1 1   44   12    4 o   35.360   0.9030   34.750   1.2810   35.980   1.2730 -1.231000 1.806000 
1 1 1   44   12    5 o   47.260   0.7376   47.600   1.0350   46.920   1.0510 0.6812000 1.475000 
1 1 1   44   12    6 o   54.780   0.6633   54.660   0.9265   54.900   0.9494 -0.2375000 1.327000 
1 1 1   44   12    7 o   59.220   0.6495   60.610   0.9044   57.840   0.9325 2.769000 1.299000 
1 1 1   44   12    8 o   60.190   0.6300   59.350   0.8801   61.030   0.9017 -1.680000 1.260000 
1 1 1   44   12    9 f   27.810   1.1310   27.470   1.6450   28.140   1.5530 -0.6642000 2.262000 
1 1 1   44   12   10 o   88.000   0.5814   88.460   0.8224   87.530   0.8221 0.9240000 1.163000 
1 1 1   44   12   11 o   40.530   0.7816   41.900   1.0770   39.150   1.1330 2.747000 1.563000 
1 1 1   44   12   12 o   44.880   0.7340   46.920   1.0310   42.840   1.0450 4.084000 1.468000 
1 1 1   44   12   13 o   19.470   1.6090   19.860   2.2460   19.090   2.3040 0.7713000 3.217000 
1 1 1   44   12   14 o   53.030   0.6448   53.640   0.9008   52.420   0.9229 1.217000 1.290000 
1 1 1   44   12   15 o   29.120   1.0260   29.090   1.4310   29.150   1.4700 -0.5209000E-01 2.052000 
1 1 1   44   12   16 o   29.960   0.9903   30.100   1.4570   29.830   1.3420 0.2690000 1.981000 
1 1 1   44   12   17 o   31.230   1.0600   32.700   1.3570   29.760   1.6290 2.943000 2.120000 
1 1 1   44   12   18 o   51.930   0.7459   50.530   1.0640   53.330   1.0460 -2.800000 1.492000 
1 1 1   44   12   19 o   6.7310   2.1660   7.5960   3.3620   5.8670   2.7310 1.729000 4.332000 
1 1 1   44   12   20 o   28.990   1.0160   28.640   1.4360   29.330   1.4390 -0.6870000 2.033000 
1 1 1   44   12   21 o   38.070   0.7790   38.990   1.0920   37.140   1.1110 1.846000 1.558000 
1 1 1   44   12   22 o   43.620   0.6992   44.640   0.9654   42.590   1.0120 2.043000 1.398000 
1 1 1   44   12   23 o   14.180   1.9100   15.650   2.4200   12.700   2.9570 2.944000 3.821000 
1 1 1   44   12   24 o   14.710   1.9380   17.020   2.3380   12.410   3.0930 4.612000 3.877000 
1 1 1   44   12   25 o   6.6010   2.0820   7.2320   3.1220   5.9690   2.7550 1.263000 4.164000 
1 1 1   44   12   26 o   6.9400   2.1160   7.4810   3.0870   6.3990   2.8950 1.082000 4.233000 
1 1 1   44   12   27 o   35.820   0.8102   34.650   1.1550   37.000   1.1360 -2.344000 1.620000 
1 1 1   44   12   28 o   10.880   2.1790   10.300   3.2060   11.450   2.9510 -1.154000 4.358000 
1 1 1   44   12   29 o   8.3760   2.2070   8.5900   3.2110   8.1610   3.0280 0.4292000 4.414000 
1 1 1   44   12   30 o   19.190   1.6220   19.570   2.2810   18.810   2.3050 0.7627000 3.243000 
1 1 1   44   12   31 o   11.910   2.2550   14.300   2.7650   9.5310   3.5630 4.767000 4.511000 
1 1 1   44   12   32 f   13.790   2.0260   11.510   3.1710   16.070   2.5210 -4.568000 4.051000 
1 1 1   44   12   33 o   21.940   1.2480   23.140   1.6420   20.740   1.8800 2.399000 2.496000 
1 1 1   44   12   34 o   9.6920   2.2990   8.7300   3.2200   10.650   3.2830 -1.923000 4.599000 
1 1 1   44   12   35 o   10.190   2.2880   9.3120   3.2370   11.060   3.2350 -1.748000 4.576000 
1 1 1   44   12   36 o   5.5770   1.8500   5.9160   2.7040   5.2390   2.5260 0.6773000 3.701000 
1 1 1   44   12   37 o   19.870   1.4850   21.200   1.8110   18.530   2.3540 2.671000 2.969000 
1 1 1   44   12   38 o   14.240   1.9020   14.540   2.5260   13.940   2.8440 0.5989000 3.804000 
1 1 1   44   12   39 o   6.5870   2.1120   6.4180   2.9670   6.7570   3.0080 -0.3384000 4.225000 
1 1 1   44   12   40 o   4.8700   1.7040   4.8620   2.4210   4.8790   2.3990 -0.1616000E-01 3.408000 
1 1 1   44   13    0 o   23.750   1.8940   23.750   1.8940   23.750   1.8940 0.000000 0.000000 
1 1 1   44   13    1 o   65.600   0.6260   64.640   0.8739   66.560   0.8965 -1.924000 1.252000 
1 1 1   44   13    2 o   37.660   0.8751   37.770   1.2240   37.540   1.2510 0.2296000 1.750000 
1 1 1   44   13    3 o   37.570   0.8653   37.250   1.2310   37.890   1.2160 -0.6374000 1.731000 
1 1 1   44   13    4 o   32.870   0.9781   32.040   1.4330   33.700   1.3320 -1.668000 1.956000 
1 1 1   44   13    5 o   20.150   1.6810   19.820   2.6130   20.480   2.1160 -0.6659000 3.362000 
1 1 1   44   13    6 o   36.960   0.8861   36.140   1.2960   37.780   1.2080 -1.635000 1.772000 
1 1 1   44   13    7 o   32.000   0.9942   31.050   1.4820   32.960   1.3260 -1.915000 1.988000 
1 1 1   44   13    8 o   92.810   0.5897   92.350   0.8313   93.280   0.8366 -0.9285000 1.179000 
1 1 1   44   13    9 o   8.8390   2.3480   10.220   3.4570   7.4550   3.1780 2.767000 4.696000 
1 1 1   44   13   10 o   75.940   0.5879   77.020   0.8348   74.850   0.8281 2.162000 1.176000 
1 1 1   44   13   11 o   14.640   2.0900   15.860   2.7510   13.410   3.1470 2.451000 4.180000 
1 1 1   44   13   12 o   39.460   0.8019   40.250   1.1200   38.680   1.1480 1.568000 1.604000 
1 1 1   44   13   13 f   31.390   0.9838   32.200   1.3360   30.580   1.4450 1.622000 1.968000 
1 1 1   44   13   14 o   33.750   0.9173   33.210   1.3010   34.290   1.2930 -1.084000 1.835000 
1 1 1   44   13   15 o   34.520   0.8698   33.980   1.2640   35.060   1.1950 -1.084000 1.740000 
1 1 1   44   13   16 o   17.380   1.7660   18.240   2.3110   16.530   2.6690 1.710000 3.531000 
1 1 1   44   13   17 o   29.210   1.1390   28.700   1.6230   29.720   1.5990 -1.016000 2.279000 
1 1 1   44   13   18 o   44.680   0.7015   44.430   1.0050   44.930   0.9794 -0.5052000 1.403000 
1 1 1   44   13   19 o   11.310   2.2830   10.500   3.2740   12.120   3.1830 -1.621000 4.566000 
1 1 1   44   13   20 o   8.7420   2.2810   9.0960   3.2260   8.3880   3.2250 0.7078000 4.562000 
1 1 1   44   13   21 o   46.440   0.6668   46.100   0.9377   46.780   0.9484 -0.6786000 1.334000 
1 1 1   44   13   22 o   19.590   1.4600   23.120   1.6310   16.060   2.4210 7.055000 2.919000 
1 1 1   44   13   23 o   34.450   0.8296   34.100   1.1830   34.800   1.1630 -0.7016000 1.659000 
1 1 1   44   13   24 o   18.970   1.4110   20.590   1.9120   17.350   2.0750 3.239000 2.821000 
1 1 1   44   13   25 o   22.930   1.1800   21.930   1.8280   23.920   1.4940 -1.992000 2.360000 
1 1 1   44   13   26 f   24.790   1.0680   23.700   1.6540   25.880   1.3530 -2.176000 2.136000 
1 1 1   44   13   27 o   15.570   1.8430   18.470   2.0440   12.680   3.0680 5.789000 3.686000 
1 1 1   44   13   28 o   42.170   0.7801   41.760   1.0540   42.570   1.1500 -0.8032000 1.560000 
1 1 1   44   13   29 o   18.390   1.6410   19.720   1.9390   17.070   2.6490 2.655000 3.283000 
1 1 1   44   13   30 o   10.560   2.2250   11.740   3.0660   9.3830   3.2260 2.359000 4.451000 
1 1 1   44   13   31 o   23.740   1.1350   25.430   1.4600   22.050   1.7370 3.380000 2.269000 
1 1 1   44   13   32 o   31.770   0.8845   33.180   1.2080   30.360   1.2930 2.816000 1.769000 
1 1 1   44   13   33 o   34.750   0.8896   35.850   1.2960   33.650   1.2190 2.199000 1.779000 
1 1 1   44   13   34 o   12.050   2.3900   10.970   3.4070   13.130   3.3520 -2.157000 4.780000 
1 1 1   44   13   35 o   14.490   2.1960   9.3360   3.9110   19.640   2.0000 -10.31000 4.393000 
1 1 1   44   13   36 f   24.400   1.2900   23.680   1.9890   25.130   1.6450 -1.450000 2.581000 
1 1 1   44   13   37 o   26.740   1.1750   27.230   1.7870   26.250   1.5270 0.9733000 2.351000 
1 1 1   44   13   38 o   17.920   1.8440   15.100   3.1560   20.750   1.9070 -5.650000 3.688000 
1 1 1   44   13   39 o   9.3570   2.3280   7.5750   3.1900   11.140   3.3900 -3.565000 4.655000 
1 1 1   44   13   40 o   21.620   1.4250   19.440   2.2130   23.800   1.7940 -4.366000 2.849000 
1 1 1   44   14    0 o   6.2350   2.9900   6.2350   2.9900   6.2350   2.9900 0.000000 0.000000 
1 1 1   44   14    1 o   10.130   2.2750   6.8360   3.0930   13.430   3.3360 -6.591000 4.549000 
1 1 1   44   14    2 o   52.570   0.6800   53.180   0.9449   51.960   0.9782 1.214000 1.360000 
1 1 1   44   14    3 o   20.810   1.5570   22.560   1.9840   19.060   2.3990 3.509000 3.113000 
1 1 1   44   14    4 o   17.940   1.7590   18.080   2.4860   17.810   2.4880 0.2687000 3.517000 
1 1 1   44   14    5 o   30.820   1.1250   32.370   1.3810   29.270   1.7770 3.093000 2.250000 
1 1 1   44   14    6 o   37.270   0.8800   37.110   1.2880   37.430   1.1990 -0.3227000 1.760000 
1 1 1   44   14    7 o   34.370   0.9482   33.040   1.3590   35.690   1.3220 -2.657000 1.896000 
1 1 1   44   14    8 o   77.160   0.5870   77.620   0.8357   76.700   0.8244 0.9176000 1.174000 
1 1 1   44   14    9 o   33.910   0.9632   35.170   1.3120   32.650   1.4100 2.517000 1.926000 
1 1 1   44   14   10 o   32.690   0.9522   32.040   1.3860   33.350   1.3060 -1.311000 1.904000 
1 1 1   44   14   11 o   19.820   1.5500   19.030   2.2560   20.620   2.1260 -1.591000 3.100000 
1 1 1   44   14   12 o   33.230   0.9201   32.360   1.3040   34.110   1.2980 -1.750000 1.840000 
1 1 1   44   14   13 o   10.590   2.3090   8.6600   3.2910   12.520   3.2380 -3.860000 4.617000 
1 1 1   44   14   14 o   31.990   0.9788   34.110   1.3140   29.870   1.4510 4.233000 1.958000 
1 1 1   44   14   15 o   22.480   1.3800   23.190   1.9120   21.770   1.9910 1.420000 2.761000 
1 1 1   44   14   16 o   38.150   0.8183   37.740   1.1460   38.560   1.1680 -0.8222000 1.637000 
1 1 1   44   14   17 o   6.8590   2.1230   6.3960   2.8750   7.3230   3.1240 -0.9265000 4.246000 
1 1 1   44   14   18 o   38.620   0.7656   38.400   1.0760   38.830   1.0890 -0.4319000 1.531000 
1 1 1   44   14   19 o   11.960   2.1860   12.370   2.9200   11.560   3.2540 0.8152000 4.372000 
1 1 1   44   14   20 o   19.700   1.3270   18.120   2.0740   21.280   1.6560 -3.155000 2.654000 
1 1 1   44   14   21 o   40.790   0.6965   41.340   0.9917   40.240   0.9783 1.096000 1.393000 
1 1 1   44   14   22 o   40.570   0.6829   39.880   1.0290   41.270   0.8985 -1.387000 1.366000 
1 1 1   44   14   23 o   24.740   1.1140   22.710   1.5980   26.770   1.5540 -4.064000 2.228000 
1 1 1   44   14   24 o   18.620   1.7510   17.540   2.6880   19.710   2.2450 -2.163000 3.502000 
1 1 1   44   14   25 o   33.350   0.9316   33.920   1.1870   32.780   1.4370 1.146000 1.863000 
1 1 1   44   14   26 o   39.270   0.7779   39.970   1.0480   38.570   1.1500 1.399000 1.556000 
1 1 1   44   14   27 o   5.9540   1.9110   7.0030   2.9950   4.9050   2.3760 2.098000 3.823000 
1 1 1   44   14   28 o   37.250   0.7749   36.320   1.1020   38.180   1.0900 -1.860000 1.550000 
1 1 1   44   14   29 o   26.680   1.1280   26.990   1.4650   26.370   1.7150 0.6192000 2.255000 
1 1 1   44   14   30 o   14.150   1.9360   15.050   2.5100   13.250   2.9480 1.800000 3.872000 
1 1 1   44   14   31 o   22.800   1.4070   21.810   2.2770   23.780   1.6550 -1.967000 2.815000 
1 1 1   44   14   32 o   9.6320   2.4400   9.4540   3.6560   9.8110   3.2320 -0.3569000 4.880000 
1 1 1   44   14   33 o   28.390   1.1440   28.700   1.7990   28.080   1.4150 0.6224000 2.289000 
1 1 1   44   14   34 o   8.4950   2.3620   10.130   3.6820   6.8580   2.9600 3.274000 4.724000 
1 1 1   44   14   35 o   13.560   2.2140   13.510   3.0270   13.600   3.2330 -0.8945000E-01 4.428000 
1 1 1   44   14   36 o   21.540   1.2910   22.310   1.7250   20.780   1.9200 1.531000 2.581000 
1 1 1   44   14   37 o   21.650   1.3130   20.830   1.9930   22.470   1.7110 -1.639000 2.627000 
1 1 1   44   14   38 o   12.480   2.2280   11.010   3.4040   13.950   2.8770 -2.941000 4.457000 
1 1 1   44   14   39 o   12.010   2.3150   14.220   3.1790   9.7970   3.3670 4.421000 4.630000 
1 1 1   44   15    0 o  106.500   0.8628  106.500   0.8628  106.500   0.8628 0.000000 0.000000 
1 1 1   44   15    1 o   48.260   0.8050   46.840   1.2290   49.680   1.0400 -2.842000 1.610000 
1 1 1   44   15    2 o   26.140   1.2870   27.100   1.7480   25.190   1.8900 1.918000 2.574000 
1 1 1   44   15    3 o   46.190   0.7389   46.460   1.0550   45.930   1.0340 0.5273000 1.478000 
1 1 1   44   15    4 o   11.040   2.4200   12.490   3.3780   9.5990   3.4670 2.887000 4.841000 
1 1 1   44   15    5 o   11.420   2.4380   11.310   3.4630   11.530   3.4330 -0.2146000 4.876000 
1 1 1   44   15    6 o   35.890   0.8815   35.580   1.2520   36.190   1.2410 -0.6070000 1.763000 
1 1 1   44   15    7 o   39.510   0.8394   39.650   1.1720   39.360   1.2020 0.2912000 1.679000 
1 1 1   44   15    8 o   46.710   0.7169   45.920   1.0090   47.500   1.0180 -1.582000 1.434000 
1 1 1   44   15    9 f   10.640   2.2940   7.6620   3.2030   13.610   3.2840 -5.948000 4.588000 
1 1 1   44   15   10 o   7.3040   2.1940   8.4420   3.3250   6.1660   2.8640 2.276000 4.388000 
1 1 1   44   15   11 o   42.330   0.7599   41.030   1.1180   43.630   1.0300 -2.607000 1.520000 
1 1 1   44   15   12 o   7.7880   2.2480   6.7220   3.0020   8.8540   3.3460 -2.133000 4.495000 
1 1 1   44   15   13 o   41.340   0.7865   40.900   1.1370   41.770   1.0870 -0.8683000 1.573000 
1 1 1   44   15   14 o   37.730   0.8158   36.800   1.1520   38.660   1.1550 -1.869000 1.632000 
1 1 1   44   15   15 o   50.150   0.9000   50.110   1.4130   50.190   1.1150 -0.8016000E-01 1.800000 
1 1 1   44   15   16 o   8.8040   2.3760   8.6830   3.3960   8.9260   3.3230 -0.2430000 4.751000 
1 1 1   44   15   17 o   27.660   1.0220   27.670   1.5380   27.640   1.3450 0.3909000E-01 2.043000 
1 1 1   44   15   18 o   33.000   0.9108   33.120   1.2180   32.880   1.3550 0.2379000 1.822000 
1 1 1   44   15   19 o   24.950   1.1620   25.600   1.5590   24.300   1.7230 1.302000 2.324000 
1 1 1   44   15   20 o   19.810   1.4430   19.560   1.8760   20.050   2.1940 -0.4829000 2.887000 
1 1 1   44   15   21 o   55.530   0.6226   54.580   0.8541   56.470   0.9062 -1.888000 1.245000 
1 1 1   44   15   22 o   10.910   2.2310   8.3630   3.2550   13.450   3.0510 -5.086000 4.461000 
1 1 1   44   15   23 o   24.630   1.1970   24.490   1.5670   24.770   1.8110 -0.2801000 2.395000 
1 1 1   44   15   24 o   15.470   1.9190   17.080   2.2630   13.860   3.1000 3.219000 3.838000 
1 1 1   44   15   25 o   24.390   1.1270   23.830   1.5940   24.960   1.5940 -1.134000 2.254000 
1 1 1   44   15   26 o   15.790   1.7530   15.580   2.4910   15.990   2.4660 -0.4047000 3.505000 
1 1 1   44   15   27 o   9.4180   2.3980   8.8880   3.4780   9.9470   3.3040 -1.059000 4.797000 
1 1 1   44   15   28 f   32.310   0.9913   31.030   1.5900   33.580   1.1840 -2.553000 1.983000 
1 1 1   44   15   29 o   28.210   1.1470   27.240   1.8510   29.180   1.3540 -1.946000 2.293000 
1 1 1   44   15   30 o   12.200   2.3430   12.590   3.4670   11.810   3.1540 0.7795000 4.687000 
1 1 1   44   15   31 o   8.3580   2.2110   6.7380   2.9700   9.9780   3.2760 -3.240000 4.422000 
1 1 1   44   15   32 o   6.9200   2.1350   7.5030   3.1920   6.3370   2.8360 1.165000 4.270000 
1 1 1   44   15   33 o   17.220   1.9560   20.000   2.4830   14.450   3.0240 5.552000 3.913000 
1 1 1   44   15   34 o   9.0050   2.4100   10.250   3.6840   7.7620   3.1070 2.487000 4.819000 
1 1 1   44   15   35 o   25.760   1.0960   25.140   1.6170   26.390   1.4790 -1.251000 2.191000 
1 1 1   44   15   36 o   26.680   1.0790   27.670   1.5030   25.690   1.5500 1.971000 2.159000 
1 1 1   44   15   37 o   11.160   2.3230   11.060   3.3760   11.260   3.1920 -0.2008000 4.646000 
1 1 1   44   15   38 o   7.2620   2.1290   5.5910   2.6750   8.9330   3.3140 -3.342000 4.259000 
1 1 1   44   15   39 o   18.290   1.7240   17.430   2.6740   19.160   2.1760 -1.725000 3.447000 
1 1 1   44   16    0 o   74.900   0.8635   74.900   0.8635   74.900   0.8635 0.000000 0.000000 
1 1 1   44   16    1 o   48.600   0.7278   47.420   1.0450   49.780   1.0130 -2.366000 1.456000 
1 1 1   44   16    2 o   6.1200   2.0120   6.3770   2.9210   5.8630   2.7670 0.5138000 4.023000 
1 1 1   44   16    3 o   50.540   0.7178   49.310   1.0200   51.770   1.0100 -2.460000 1.436000 
1 1 1   44   16    4 o   28.790   1.1180   28.240   1.6490   29.340   1.5110 -1.100000 2.237000 
1 1 1   44   16    5 o   25.850   1.2030   26.230   1.6520   25.460   1.7490 0.7681000 2.406000 
1 1 1   44   16    6 o   46.490   0.7447   46.350   1.0710   46.640   1.0350 -0.2852000 1.489000 
1 1 1   44   16    7 o   38.640   0.8106   37.790   1.1880   39.500   1.1030 -1.707000 1.621000 
1 1 1   44   16    8 o   20.520   1.5120   22.190   1.9650   18.860   2.2990 3.329000 3.024000 
1 1 1   44   16    9 o   25.670   1.1550   25.690   1.6670   25.650   1.5980 0.3885000E-01 2.309000 
1 1 1   44   16   10 o   8.3870   2.3060   9.0060   3.4250   7.7690   3.0880 1.237000 4.612000 
1 1 1   44   16   11 o   50.590   0.6470   49.300   0.9654   51.880   0.8616 -2.584000 1.294000 
1 1 1   44   16   12 o   14.430   2.1440   12.970   3.1620   15.900   2.8970 -2.928000 4.288000 
1 1 1   44   16   13 o   42.900   0.7796   42.630   1.0400   43.160   1.1610 -0.5242000 1.559000 
1 1 1   44   16   14 o   30.150   1.0940   30.050   1.4420   30.240   1.6470 -0.1884000 2.189000 
1 1 1   44   16   15 o   34.630   0.9621   33.780   1.3180   35.490   1.4020 -1.709000 1.924000 
1 1 1   44   16   16 o   28.100   1.0980   29.220   1.3770   26.980   1.7120 2.244000 2.197000 
1 1 1   44   16   17 o   37.460   0.8127   38.520   1.0960   36.400   1.2000 2.112000 1.625000 
1 1 1   44   16   18 o   28.270   0.9893   27.580   1.4030   28.950   1.3950 -1.375000 1.979000 
1 1 1   44   16   19 o   30.030   0.9579   27.950   1.3340   32.100   1.3750 -4.146000 1.916000 
1 1 1   44   16   20 o   31.700   1.0440   33.210   1.4920   30.190   1.4600 3.018000 2.087000 
1 1 1   44   16   21 o   67.670   0.6511   67.900   0.9789   67.450   0.8588 0.4510000 1.302000 
1 1 1   44   16   22 o   10.270   2.1990   6.7950   3.1250   13.740   3.0960 -6.949000 4.399000 
1 1 1   44   16   23 o   27.820   1.1440   27.560   1.7570   28.080   1.4660 -0.5235000 2.288000 
1 1 1   44   16   24 f   21.080   1.5120   22.870   2.1680   19.290   2.1080 3.578000 3.024000 
1 1 1   44   16   25 o   8.0820   2.2230   6.8290   2.9760   9.3350   3.3030 -2.506000 4.446000 
1 1 1   44   16   26 o   28.400   1.1380   27.990   1.8140   28.820   1.3770 -0.8264000 2.277000 
1 1 1   44   16   27 o   17.580   1.8250   15.970   3.0130   19.180   2.0610 -3.210000 3.650000 
1 1 1   44   16   28 o   18.000   1.7070   17.560   2.6230   18.440   2.1860 -0.8860000 3.414000 
1 1 1   44   16   29 o   16.560   1.6850   15.240   2.6490   17.870   2.0840 -2.631000 3.370000 
1 1 1   44   16   30 o   23.160   1.3260   23.850   2.0320   22.470   1.7050 1.374000 2.653000 
1 1 1   44   16   31 o   18.370   1.5640   19.680   2.1220   17.060   2.2990 2.619000 3.129000 
1 1 1   44   16   32 o   18.200   1.6140   18.010   2.4240   18.390   2.1310 -0.3816000 3.227000 
1 1 1   44   16   33 o   12.130   2.2560   14.210   3.0640   10.060   3.3130 4.147000 4.512000 
1 1 1   44   16   34 o   7.6960   2.2200   7.0900   3.0910   8.3010   3.1880 -1.211000 4.440000 
1 1 1   44   16   35 o   34.980   0.8425   34.620   1.2310   35.350   1.1500 -0.7237000 1.685000 
1 1 1   44   16   36 o   9.0800   2.3530   8.8740   3.3500   9.2870   3.3050 -0.4127000 4.706000 
1 1 1   44   16   37 o   11.530   2.3160   12.680   3.2720   10.390   3.2790 2.295000 4.632000 
1 1 1   44   16   38 o   10.210   2.1460   13.900   3.1550   6.5140   2.9100 7.386000 4.292000 
1 1 1   44   17    0 o   23.330   1.9060   23.330   1.9060   23.330   1.9060 0.000000 0.000000 
1 1 1   44   17    1 o   31.880   1.0430   31.650   1.4330   32.110   1.5150 -0.4649000 2.086000 
1 1 1   44   17    2 o   23.210   1.5570   24.030   2.2440   22.380   2.1590 1.652000 3.114000 
1 1 1   44   17    3 o   45.150   0.8277   45.540   1.2590   44.760   1.0750 0.7790000 1.655000 
1 1 1   44   17    4 o   43.070   0.8740   43.990   1.2790   42.150   1.1920 1.841000 1.748000 
1 1 1   44   17    5 o   28.020   1.2730   27.110   1.9670   28.930   1.6180 -1.821000 2.547000 
1 1 1   44   17    6 o   50.600   0.7531   50.220   1.1320   50.970   0.9933 -0.7525000 1.506000 
1 1 1   44   17    7 o   34.020   1.0810   31.680   1.6930   36.360   1.3450 -4.684000 2.163000 
1 1 1   44   17    8 o   29.170   1.1850   31.200   1.6000   27.150   1.7500 4.048000 2.371000 
1 1 1   44   17    9 o   23.920   1.4850   22.470   2.2830   25.370   1.9000 -2.903000 2.971000 
1 1 1   44   17   10 o   13.700   2.4310   15.770   3.3470   11.630   3.5270 4.142000 4.862000 
1 1 1   44   17   11 o   19.120   1.7800   18.990   2.7540   19.260   2.2560 -0.2681000 3.560000 
1 1 1   44   17   12 o   27.990   1.2590   27.480   1.9570   28.490   1.5840 -1.015000 2.517000 
1 1 1   44   17   13 o   14.690   2.3040   13.570   3.6190   15.800   2.8540 -2.229000 4.609000 
1 1 1   44   17   14 o   54.410   0.6988   54.660   0.9171   54.150   1.0550 0.5136000 1.398000 
1 1 1   44   17   15 o   34.300   0.9236   35.850   1.2040   32.750   1.4010 3.106000 1.847000 
1 1 1   44   17   16 o   8.2670   2.3190   7.1090   3.1420   9.4260   3.4130 -2.317000 4.639000 
1 1 1   44   17   17 o   24.330   1.2320   23.810   1.8110   24.840   1.6720 -1.027000 2.465000 
1 1 1   44   17   18 o   13.020   2.2860   13.110   3.2140   12.940   3.2510 0.1723000 4.571000 
1 1 1   44   17   19 o   40.810   0.7863   41.380   1.1030   40.240   1.1210 1.139000 1.573000 
1 1 1   44   17   20 o   17.490   1.7080   18.410   2.2050   16.580   2.6100 1.824000 3.416000 
1 1 1   44   17   21 o   55.690   0.7057   56.170   1.0690   55.210   0.9215 0.9586000 1.411000 
1 1 1   44   17   22 o   33.640   0.9282   35.020   1.2490   32.270   1.3730 2.747000 1.856000 
1 1 1   44   17   23 o   5.5110   1.8520   6.1990   2.8470   4.8240   2.3690 1.374000 3.704000 
1 1 1   44   17   24 o   29.520   0.9863   28.320   1.4290   30.710   1.3600 -2.395000 1.973000 
1 1 1   44   17   25 o   10.510   1.9110   6.0980   2.8270   14.930   2.5720 -8.830000 3.822000 
1 1 1   44   17   26 o   28.090   1.3240   26.560   2.2770   29.620   1.3520 -3.066000 2.648000 
1 1 1   44   17   27 o   6.5700   2.0860   7.9290   3.3360   5.2100   2.5040 2.719000 4.172000 
1 1 1   44   17   28 o   9.7520   2.2770   11.120   3.2600   8.3800   3.1800 2.743000 4.554000 
1 1 1   44   17   29 o   7.3790   2.1540   8.3930   3.2590   6.3650   2.8180 2.028000 4.308000 
1 1 1   44   17   30 o   9.2740   2.3290   9.3880   3.2920   9.1590   3.2950 0.2292000 4.658000 
1 1 1   44   17   31 o   14.020   2.1300   14.540   3.0210   13.490   3.0030 1.048000 4.260000 
1 1 1   44   17   32 o   8.3430   2.2920   9.9230   3.4770   6.7630   2.9870 3.160000 4.584000 
1 1 1   44   17   33 o   16.000   2.3880   13.090   4.3090   18.900   2.0600 -5.805000 4.776000 
1 1 1   44   17   34 o   11.000   2.1260   14.650   2.9560   7.3520   3.0580 7.303000 4.253000 
1 1 1   44   17   35 o   26.750   1.0710   26.150   1.5890   27.350   1.4370 -1.194000 2.143000 
1 1 1   44   17   36 o   14.640   2.0160   15.040   2.8750   14.230   2.8260 0.8118000 4.031000 
1 1 1   44   17   37 o   20.830   1.4360   19.280   2.2550   22.390   1.7790 -3.116000 2.872000 
1 1 1   44   17   38 o   10.520   2.3940   9.8380   3.5350   11.200   3.2310 -1.363000 4.788000 
1 1 1   44   18    0 o   32.800   1.4850   32.800   1.4850   32.800   1.4850 0.000000 0.000000 
1 1 1   44   18    1 o   26.070   1.2840   26.740   1.8280   25.400   1.8030 1.341000 2.568000 
1 1 1   44   18    2 o   9.1110   2.4280   8.1320   3.3660   10.090   3.5010 -1.958000 4.857000 
1 1 1   44   18    3 o   28.200   1.1790   29.950   1.6000   26.450   1.7330 3.505000 2.359000 
1 1 1   44   18    4 o   30.260   1.0920   30.730   1.5110   29.780   1.5770 0.9496000 2.184000 
1 1 1   44   18    5 o   33.890   1.0160   34.930   1.4030   32.860   1.4710 2.078000 2.032000 
1 1 1   44   18    6 o   44.140   0.8111   44.420   1.1290   43.850   1.1650 0.5701000 1.622000 
1 1 1   44   18    7 o   36.280   0.9355   35.600   1.3170   36.950   1.3290 -1.348000 1.871000 
1 1 1   44   18    8 o   16.600   2.1050   21.360   2.1080   11.840   3.6440 9.517000 4.210000 
1 1 1   44   18    9 o   44.710   0.8556   45.840   1.1080   43.580   1.3040 2.256000 1.711000 
1 1 1   44   18   10 o   28.740   1.2160   27.280   1.9130   30.190   1.5020 -2.911000 2.432000 
1 1 1   44   18   11 o   13.170   2.4090   13.790   3.2920   12.540   3.5180 1.247000 4.818000 
1 1 1   44   18   12 o   40.850   0.8755   40.300   1.2280   41.410   1.2480 -1.107000 1.751000 
1 1 1   44   18   13 o   26.820   1.1510   26.590   1.6360   27.050   1.6180 -0.4615000 2.301000 
1 1 1   44   18   14 o   56.970   0.6565   56.510   0.9358   57.420   0.9209 -0.9025000 1.313000 
1 1 1   44   18   15 o   18.770   1.6870   15.610   2.7450   21.920   1.9610 -6.308000 3.373000 
1 1 1   44   18   16 o   8.9490   2.3780   8.0640   3.3090   9.8350   3.4160 -1.771000 4.756000 
1 1 1   44   18   17 o   36.210   0.8603   35.690   1.2610   36.740   1.1710 -1.041000 1.721000 
1 1 1   44   18   18 o   29.830   1.0110   30.760   1.4190   28.900   1.4410 1.862000 2.023000 
1 1 1   44   18   19 o   33.680   0.9330   35.030   1.2150   32.320   1.4160 2.713000 1.866000 
1 1 1   44   18   20 o   20.200   1.4780   18.480   2.2980   21.930   1.8580 -3.444000 2.955000 
1 1 1   44   18   21 o   33.630   0.9344   32.830   1.3200   34.430   1.3230 -1.607000 1.869000 
1 1 1   44   18   22 o   6.8850   2.1380   6.6810   2.9780   7.0880   3.0670 -0.4066000 4.275000 
1 1 1   44   18   23 o   18.240   1.5730   19.240   2.0620   17.240   2.3770 2.005000 3.146000 
1 1 1   44   18   24 o   18.490   1.5070   16.860   2.3970   20.130   1.8280 -3.263000 3.015000 
1 1 1   44   18   25 o   41.910   0.7274   43.160   1.0280   40.670   1.0290 2.491000 1.455000 
1 1 1   44   18   26 o   6.0420   1.9480   5.2720   2.5500   6.8120   2.9450 -1.540000 3.896000 
1 1 1   44   18   27 o   8.4100   2.1680   6.4580   2.8730   10.360   3.2480 -3.903000 4.337000 
1 1 1   44   18   28 o   10.930   2.0550   7.1980   3.0790   14.660   2.7240 -7.461000 4.111000 
1 1 1   44   18   29 o   11.020   2.1710   13.740   2.9210   8.3020   3.2120 5.440000 4.341000 
1 1 1   44   18   30 o   12.750   2.2170   11.740   3.3760   13.760   2.8760 -2.019000 4.435000 
1 1 1   44   18   31 o   11.760   2.4940   14.490   3.5670   9.0350   3.4860 5.455000 4.987000 
1 1 1   44   18   32 o   9.2040   2.4150   10.250   3.4390   8.1610   3.3910 2.085000 4.830000 
1 1 1   44   18   33 o   16.790   1.7590   15.990   2.7160   17.590   2.2350 -1.600000 3.517000 
1 1 1   44   18   34 o   18.590   1.5450   19.680   2.1490   17.490   2.2210 2.197000 3.090000 
1 1 1   44   18   35 o   11.010   2.2700   9.5690   3.2870   12.460   3.1330 -2.890000 4.541000 
1 1 1   44   18   36 o   7.7930   2.2670   8.1080   3.2860   7.4780   3.1240 0.6297000 4.534000 
1 1 1   44   18   37 f   13.110   2.2130   15.590   2.8440   10.620   3.3910 4.970000 4.426000 
1 1 1   44   19    0 o   10.030   3.5940   10.030   3.5940   10.030   3.5940 0.000000 0.000000 
1 1 1   44   19    1 o   37.390   0.9281   36.990   1.3180   37.800   1.3070 -0.8044000 1.856000 
1 1 1   44   19    2 o   7.6790   2.2700   8.8650   3.4270   6.4920   2.9790 2.373000 4.540000 
1 1 1   44   19    3 o   6.8940   2.1820   7.5570   3.2330   6.2310   2.9310 1.326000 4.363000 
1 1 1   44   19    4 o   15.900   2.1850   13.540   3.4690   18.250   2.6570 -4.708000 4.370000 
1 1 1   44   19    5 o   44.820   0.7959   45.890   1.1220   43.740   1.1290 2.151000 1.592000 
1 1 1   44   19    6 o   27.720   1.2300   25.540   1.9070   29.900   1.5530 -4.364000 2.459000 
1 1 1   44   19    7 o   23.760   1.5850   21.470   2.5590   26.060   1.8700 -4.582000 3.169000 
1 1 1   44   19    8 o   48.620   0.8167   50.090   1.0500   47.140   1.2510 2.953000 1.633000 
1 1 1   44   19    9 o   16.550   1.9370   16.670   2.8070   16.440   2.6700 0.2322000 3.874000 
1 1 1   44   19   10 o   9.5140   2.3060   12.320   3.4820   6.7120   3.0230 5.605000 4.611000 
1 1 1   44   19   11 o   14.010   2.1770   17.640   2.5650   10.370   3.5190 7.268000 4.354000 
1 1 1   44   19   12 o   60.440   0.6357   60.980   0.8854   59.900   0.9124 1.076000 1.271000 
1 1 1   44   19   13 o   41.660   0.7993   40.890   1.1290   42.420   1.1320 -1.532000 1.599000 
1 1 1   44   19   14 o   41.890   0.8060   41.390   1.1490   42.390   1.1310 -1.004000 1.612000 
1 1 1   44   19   15 o   17.970   1.6730   19.370   2.2250   16.560   2.4980 2.813000 3.345000 
1 1 1   44   19   16 o   8.5660   2.3600   9.1670   3.3780   7.9650   3.2960 1.201000 4.720000 
1 1 1   44   19   17 o   47.320   0.7211   46.740   1.0460   47.900   0.9928 -1.158000 1.442000 
1 1 1   44   19   18 o   7.2790   2.2120   7.2490   3.1520   7.3080   3.1030 -0.5879000E-01 4.423000 
1 1 1   44   19   19 o   22.990   1.8020   26.860   1.7110   19.120   3.1730 7.744000 3.605000 
1 1 1   44   19   20 o   15.940   1.8680   16.500   2.5570   15.380   2.7240 1.114000 3.736000 
1 1 1   44   19   21 o   26.480   1.1330   24.760   1.7420   28.210   1.4510 -3.447000 2.267000 
1 1 1   44   19   22 f   10.420   2.3640   11.000   3.3330   9.8410   3.3530 1.159000 4.727000 
1 1 1   44   19   23 o   7.4980   2.1590   6.0570   2.7900   8.9390   3.2950 -2.882000 4.318000 
1 1 1   44   19   24 o   19.780   1.4370   22.680   1.7580   16.890   2.2730 5.788000 2.874000 
1 1 1   44   19   25 o   36.800   0.7987   35.470   1.2070   38.140   1.0460 -2.670000 1.597000 
1 1 1   44   19   26 f   9.1230   2.3660   8.2630   3.4480   9.9830   3.2400 -1.720000 4.732000 
1 1 1   44   19   27 o   14.280   1.9310   16.760   2.3100   11.800   3.0960 4.956000 3.862000 
1 1 1   44   19   28 o   13.150   2.0660   12.000   3.1150   14.310   2.7140 -2.312000 4.131000 
1 1 1   44   19   29 o   7.9810   2.2360   7.2430   3.1000   8.7200   3.2220 -1.477000 4.471000 
1 1 1   44   19   30 o   10.260   2.3480   7.5360   3.4560   12.980   3.1790 -5.443000 4.695000 
1 1 1   44   19   31 o   17.620   1.8300   18.390   2.7300   16.860   2.4380 1.529000 3.660000 
1 1 1   44   19   32 o   8.6910   2.2940   7.8420   3.2010   9.5390   3.2870 -1.696000 4.588000 
1 1 1   44   19   33 o   13.440   2.1090   14.720   2.8990   12.160   3.0650 2.568000 4.219000 
1 1 1   44   19   34 o   18.260   1.5700   19.130   2.1890   17.380   2.2520 1.751000 3.140000 
1 1 1   44   19   35 o   9.0770   2.3480   9.1470   3.3630   9.0080   3.2770 0.1387000 4.696000 
1 1 1   44   19   36 o   11.400   2.2770   9.2960   3.4060   13.500   3.0210 -4.199000 4.553000 
1 1 1   44   19   37 o   11.930   2.3750   14.040   3.0680   9.8140   3.6270 4.225000 4.751000 
1 1 1   44   20    0 o   7.2990   3.2070   7.2990   3.2070   7.2990   3.2070 0.000000 0.000000 
1 1 1   44   20    1 o   33.080   1.2300   32.840   1.7230   33.330   1.7550 -0.4893000 2.459000 
1 1 1   44   20    2 o   13.630   2.3970   15.590   3.1850   11.670   3.5820 3.920000 4.794000 
1 1 1   44   20    3 o   19.010   1.8570   22.930   2.0150   15.090   3.1200 7.841000 3.714000 
1 1 1   44   20    4 o   33.210   1.0140   35.410   1.3850   31.020   1.4800 4.384000 2.028000 
1 1 1   44   20    5 o   10.470   2.4780   9.1130   3.5210   11.820   3.4870 -2.704000 4.955000 
1 1 1   44   20    6 o   9.7220   2.4370   11.840   3.6230   7.6070   3.2610 4.231000 4.874000 
1 1 1   44   20    7 o   11.530   2.6470   11.990   3.9460   11.070   3.5280 0.9237000 5.293000 
1 1 1   44   20    8 o   49.130   0.7369   48.860   1.0620   49.400   1.0220 -0.5378000 1.474000 
1 1 1   44   20    9 o   17.060   1.9790   13.790   3.3010   20.330   2.1840 -6.541000 3.958000 
1 1 1   44   20   10 o   23.480   1.3580   23.280   1.9870   23.670   1.8520 -0.3914000 2.716000 
1 1 1   44   20   11 o   15.270   2.0380   18.020   2.4920   12.520   3.2270 5.498000 4.077000 
1 1 1   44   20   12 o   33.140   0.9688   33.920   1.3990   32.360   1.3400 1.558000 1.938000 
1 1 1   44   20   13 o   61.500   0.6219   61.210   0.8777   61.790   0.8813 -0.5782000 1.244000 
1 1 1   44   20   14 o   53.340   0.6599   53.300   0.9396   53.380   0.9267 -0.7771000E-01 1.320000 
1 1 1   44   20   15 o   8.9530   2.4180   8.4900   3.3610   9.4160   3.4780 -0.9264000 4.837000 
1 1 1   44   20   16 o   25.390   1.2070   24.660   1.8340   26.110   1.5710 -1.449000 2.415000 
1 1 1   44   20   17 o   25.390   1.3290   23.910   2.1490   26.860   1.5650 -2.955000 2.659000 
1 1 1   44   20   18 o   26.420   1.2690   25.070   1.9130   27.780   1.6680 -2.710000 2.538000 
1 1 1   44   20   19 o   20.400   1.7290   24.260   1.9630   16.550   2.8460 7.704000 3.458000 
1 1 1   44   20   20 o   30.450   0.9654   31.000   1.3760   29.910   1.3540 1.098000 1.931000 
1 1 1   44   20   21 o   37.240   0.8264   37.280   1.1970   37.190   1.1400 0.8956000E-01 1.653000 
1 1 1   44   20   22 f   6.6000   2.0630   5.6310   2.7170   7.5690   3.1050 -1.938000 4.126000 
1 1 1   44   20   23 o   31.310   0.9287   31.830   1.3140   30.780   1.3130 1.051000 1.857000 
1 1 1   44   20   24 o   10.470   2.4060   10.830   3.5530   10.110   3.2460 0.7211000 4.812000 
1 1 1   44   20   25 o   28.440   1.1080   28.180   1.7950   28.700   1.3010 -0.5272000 2.217000 
1 1 1   44   20   26 o   7.0430   2.1410   6.6820   2.9750   7.4040   3.0800 -0.7224000 4.282000 
1 1 1   44   20   27 o   20.430   1.3700   18.630   2.1520   22.240   1.6950 -3.611000 2.739000 
1 1 1   44   20   28 o   13.470   2.0840   14.020   2.8660   12.930   3.0260 1.094000 4.168000 
1 1 1   44   20   29 o   10.680   2.3530   11.320   3.3360   10.050   3.3190 1.263000 4.706000 
1 1 1   44   20   30 o   6.5690   2.0830   6.1310   2.8100   7.0070   3.0750 -0.8759000 4.166000 
1 1 1   44   20   31 o   17.040   1.8770   19.940   1.9710   14.140   3.1940 5.795000 3.754000 
1 1 1   44   20   32 o   14.740   1.9280   16.090   2.6110   13.400   2.8380 2.695000 3.857000 
1 1 1   44   20   33 o   5.8910   1.9300   6.5070   2.9200   5.2760   2.5240 1.230000 3.859000 
1 1 1   44   20   34 o   26.490   1.0970   26.180   1.5840   26.800   1.5190 -0.6222000 2.194000 
1 1 1   44   20   35 o   10.270   2.2680   8.0310   3.2590   12.510   3.1560 -4.481000 4.537000 
1 1 1   44   20   36 o   16.430   1.8420   15.740   2.7350   17.130   2.4680 -1.399000 3.684000 
1 1 1   44   21    0 f   12.940   3.3610   12.940   3.3610   12.940   3.3610 0.000000 0.000000 
1 1 1   44   21    1 o   13.150   2.2980   10.150   3.4660   16.150   3.0180 -6.007000 4.596000 
1 1 1   44   21    2 o   14.910   2.2170   17.340   2.7190   12.480   3.5020 4.860000 4.434000 
1 1 1   44   21    3 o   18.760   1.7080   18.130   2.5190   19.380   2.3070 -1.258000 3.415000 
1 1 1   44   21    4 o   49.710   0.7337   50.690   1.0370   48.730   1.0390 1.958000 1.467000 
1 1 1   44   21    5 o   37.220   0.9173   36.280   1.3700   38.160   1.2200 -1.881000 1.835000 
1 1 1   44   21    6 o   16.630   1.9340   17.200   2.7030   16.050   2.7680 1.153000 3.868000 
1 1 1   44   21    7 f   18.070   1.8350   18.050   2.7090   18.090   2.4750 -0.3485000E-01 3.669000 
1 1 1   44   21    8 o   25.060   1.2770   24.090   1.8790   26.030   1.7310 -1.943000 2.555000 
1 1 1   44   21    9 o   40.990   0.8345   39.980   1.2470   41.990   1.1090 -2.006000 1.669000 
1 1 1   44   21   10 o   10.440   2.4620   10.110   3.5560   10.770   3.4060 -0.6559000 4.924000 
1 1 1   44   21   11 o   10.010   2.3860   11.690   3.4240   8.3370   3.3250 3.351000 4.772000 
1 1 1   44   21   12 o   28.940   1.0860   30.380   1.5370   27.500   1.5340 2.887000 2.172000 
1 1 1   44   21   13 o   58.610   0.6240   58.640   0.8974   58.580   0.8673 0.6787000E-01 1.248000 
1 1 1   44   21   14 o   38.290   0.8385   38.960   1.1460   37.610   1.2240 1.354000 1.677000 
1 1 1   44   21   15 o   8.1860   2.3160   9.7430   3.4740   6.6290   3.0640 3.114000 4.632000 
1 1 1   44   21   16 o   26.490   1.1600   25.850   1.7520   27.120   1.5200 -1.270000 2.319000 
1 1 1   44   21   17 o   12.940   2.1370   14.990   2.7860   10.900   3.2410 4.092000 4.274000 
1 1 1   44   21   18 o   6.1790   2.9010  ?   ?    6.1790   2.9010      ?      ? 
1 1 1   44   21   19 o   26.060   1.1480   27.370   1.5150   24.750   1.7260 2.619000 2.297000 
1 1 1   44   21   20 o   32.560   0.8928   32.830   1.2440   32.300   1.2810 0.5330000 1.786000 
1 1 1   44   21   21 o   21.750   1.4090   21.210   2.1570   22.300   1.8130 -1.094000 2.818000 
1 1 1   44   21   22 o   15.270   1.9610   19.430   2.3020   11.110   3.1750 8.322000 3.922000 
1 1 1   44   21   23 o   25.890   1.1790   23.700   1.8390   28.080   1.4760 -4.381000 2.358000 
1 1 1   44   21   24 o   18.640   1.5480   19.440   2.2350   17.850   2.1420 1.593000 3.095000 
1 1 1   44   21   25 o   27.960   0.9878   28.000   1.4280   27.920   1.3650 0.8299000E-01 1.976000 
1 1 1   44   21   26 o   9.4440   2.2620   8.3320   3.2330   10.560   3.1660 -2.224000 4.525000 
1 1 1   44   21   27 o   14.500   1.9660   10.330   3.3140   18.670   2.1170 -8.340000 3.932000 
1 1 1   44   21   28 o   9.2650   2.3690   9.0920   3.3400   9.4370   3.3590 -0.3448000 4.737000 
1 1 1   44   21   29 o   12.380   2.3220   14.270   3.2190   10.490   3.3490 3.784000 4.645000 
1 1 1   44   21   30 o   20.460   1.7170   17.460   2.9730   23.450   1.7180 -5.985000 3.434000 
1 1 1   44   21   31 o   9.2660   2.3340   8.8340   3.3000   9.6980   3.3030 -0.8646000 4.669000 
1 1 1   44   21   32 o   12.500   2.2200   14.870   2.7320   10.130   3.5000 4.735000 4.440000 
1 1 1   44   21   33 o   8.7280   2.3420   8.7300   3.3340   8.7260   3.2900 0.3749000E-02 4.684000 
1 1 1   44   21   34 f   11.240   2.3630   11.100   3.3840   11.380   3.2990 -0.2800000 4.725000 
1 1 1   44   21   35 o   11.990   2.3490   12.090   3.3350   11.880   3.3080 0.2107000 4.697000 
1 1 1   44   22    0 o   37.690   1.2320   37.690   1.2320   37.690   1.2320 0.000000 0.000000 
1 1 1   44   22    1 o   15.910   2.0910   16.690   2.7020   15.140   3.1920 1.555000 4.183000 
1 1 1   44   22    2 o   20.890   1.5310   20.640   2.1970   21.150   2.1330 -0.5118000 3.062000 
1 1 1   44   22    3 o   39.360   0.8235   39.430   1.1870   39.300   1.1420 0.1383000 1.647000 
1 1 1   44   22    4 o   53.640   0.6874   53.730   0.9709   53.550   0.9734 0.1748000 1.375000 
1 1 1   44   22    5 o   26.290   1.2430   25.780   1.8670   26.800   1.6420 -1.015000 2.486000 
1 1 1   44   22    6 o   12.320   2.3410   10.390   3.5360   14.250   3.0700 -3.859000 4.682000 
1 1 1   44   22    7 o   12.190   2.2840   8.8230   3.5040   15.550   2.9300 -6.730000 4.568000 
1 1 1   44   22    8 o   38.990   0.8465   38.280   1.2210   39.700   1.1730 -1.425000 1.693000 
1 1 1   44   22    9 o   27.590   1.1840   29.010   1.6350   26.170   1.7140 2.844000 2.369000 
1 1 1   44   22   10 o   12.510   2.3120   10.560   3.5470   14.450   2.9660 -3.899000 4.623000 
1 1 1   44   22   11 o   25.340   1.2390   26.390   1.6980   24.300   1.8060 2.089000 2.479000 
1 1 1   44   22   12 o   41.860   0.8009   41.650   1.1890   42.070   1.0730 -0.4267000 1.602000 
1 1 1   44   22   13 f   32.700   0.9403   31.690   1.3520   33.720   1.3070 -2.033000 1.881000 
1 1 1   44   22   14 o   21.280   1.6030   18.860   2.6120   23.690   1.8580 -4.836000 3.206000 
1 1 1   44   22   15 o   40.830   0.8641   40.820   1.3270   40.830   1.1070 -0.1359000E-01 1.728000 
1 1 1   44   22   16 o   13.160   2.2260   14.120   3.0720   12.200   3.2230 1.924000 4.452000 
1 1 1   44   22   17 f   18.130   1.6120   18.300   2.2660   17.960   2.2940 0.3361000 3.224000 
1 1 1   44   22   18 f   31.600   0.9236   32.150   1.2460   31.060   1.3640 1.084000 1.847000 
1 1 1   44   22   19 o   18.390   1.8190   16.780   2.7260   20.000   2.4090 -3.221000 3.638000 
1 1 1   44   22   20 o   22.670   1.2880   21.650   1.9860   23.680   1.6390 -2.025000 2.575000 
1 1 1   44   22   21 o   25.310   1.2640   22.800   2.0590   27.820   1.4660 -5.023000 2.527000 
1 1 1   44   22   22 o   5.0430   1.7280   5.1670   2.5010   4.9180   2.3840 0.2493000 3.455000 
1 1 1   44   22   23 o   5.6060   1.8520   4.4780   2.2160   6.7340   2.9690 -2.255000 3.704000 
1 1 1   44   22   24 o   33.030   0.8451   32.260   1.2260   33.810   1.1630 -1.550000 1.690000 
1 1 1   44   22   25 o   21.950   1.2150   20.800   1.7370   23.100   1.6980 -2.294000 2.429000 
1 1 1   44   22   26 o   11.100   2.2670   11.890   3.1220   10.320   3.2870 1.572000 4.533000 
1 1 1   44   22   27 o   12.530   1.9460   18.470   2.5670   6.5960   2.9270 11.88000 3.893000 
1 1 1   44   22   28 o   7.3310   2.2120   5.8970   2.7540   8.7640   3.4630 -2.867000 4.424000 
1 1 1   44   22   29 o   9.9510   2.4380   10.370   3.5950   9.5310   3.2940 0.8394000 4.876000 
1 1 1   44   22   30 o   6.8000   2.0980   6.8680   3.0030   6.7320   2.9310 0.1361000 4.197000 
1 1 1   44   22   31 o   15.420   1.8440   14.460   2.7790   16.380   2.4230 -1.914000 3.687000 
1 1 1   44   22   32 f   7.9800   2.2520   8.9950   3.3470   6.9650   3.0150 2.030000 4.505000 
1 1 1   44   22   33 o   9.5090   2.1990   12.470   3.2790   6.5470   2.9300 5.923000 4.398000 
1 1 1   44   22   34 o   6.4580   2.0660   6.4990   2.9470   6.4170   2.8970 0.8247000E-01 4.133000 
1 1 1   44   23    0 f   8.0820   3.2960   8.0820   3.2960   8.0820   3.2960 0.000000 0.000000 
1 1 1   44   23    1 o   19.230   1.7030   21.560   1.9800   16.910   2.7710 4.654000 3.406000 
1 1 1   44   23    2 o   28.490   1.1380   27.360   1.6830   29.610   1.5340 -2.253000 2.277000 
1 1 1   44   23    3 o   45.780   0.7487   45.280   1.1110   46.270   1.0040 -0.9923000 1.497000 
1 1 1   44   23    4 o   28.930   1.1100   28.940   1.5690   28.920   1.5710 0.1527000E-01 2.220000 
1 1 1   44   23    5 o   8.9400   2.4170   8.2670   3.3790   9.6130   3.4570 -1.345000 4.834000 
1 1 1   44   23    6 o   17.680   1.7360   17.880   2.4140   17.480   2.4960 0.3974000 3.472000 
1 1 1   44   23    7 o   13.870   2.2130   12.670   3.3470   15.070   2.8950 -2.400000 4.425000 
1 1 1   44   23    8 o   41.280   0.8016   42.380   1.0950   40.180   1.1710 2.204000 1.603000 
1 1 1   44   23    9 o   17.310   1.8410   15.400   2.8990   19.220   2.2690 -3.815000 3.682000 
1 1 1   44   23   10 o   56.620   0.6540   55.810   0.9352   57.440   0.9145 -1.627000 1.308000 
1 1 1   44   23   11 o   40.330   0.8135   41.100   1.1470   39.560   1.1540 1.543000 1.627000 
1 1 1   44   23   12 o   23.870   1.2890   24.450   1.8530   23.290   1.7910 1.155000 2.577000 
1 1 1   44   23   13 o   40.960   1.1940   29.050   1.9830   52.860   1.3310 -23.80000 2.388000 
1 1 1   44   23   14 o   37.570   0.8471   37.800   1.1920   37.330   1.2040 0.4645000 1.694000 
1 1 1   44   23   15 o   36.610   0.8516   36.300   1.2450   36.910   1.1630 -0.6102000 1.703000 
1 1 1   44   23   16 o   18.270   1.8040   21.210   2.4440   15.330   2.6550 5.880000 3.609000 
1 1 1   44   23   17 o   37.930   0.8087   39.270   1.1090   36.590   1.1770 2.681000 1.617000 
1 1 1   44   23   18 o   14.500   2.0900   10.130   3.2790   18.870   2.5920 -8.734000 4.179000 
1 1 1   44   23   19 o   26.940   1.0900   26.630   1.4980   27.250   1.5840 -0.6199000 2.181000 
1 1 1   44   23   20 o   14.890   2.1770   16.440   2.7390   13.340   3.3840 3.097000 4.354000 
1 1 1   44   23   21 o   12.610   1.7440   5.7430   2.8060   19.490   2.0730 -13.74000 3.489000 
1 1 1   44   23   22 o   7.4420   2.1630   8.3680   3.2320   6.5150   2.8740 1.852000 4.326000 
1 1 1   44   23   23 f   9.3710   2.2010   11.330   3.1420   7.4160   3.0840 3.910000 4.403000 
1 1 1   44   23   24 o   24.680   1.1030   24.230   1.5770   25.140   1.5430 -0.9147000 2.206000 
1 1 1   44   23   25 o   17.150   1.6120   17.540   2.1200   16.760   2.4290 0.7821000 3.224000 
1 1 1   44   23   26 o   26.730   1.2660   24.300   2.1190   29.160   1.3870 -4.866000 2.532000 
1 1 1   44   23   27 o   13.990   2.1420   10.860   3.3160   17.120   2.7110 -6.261000 4.283000 
1 1 1   44   23   28 f   23.160   1.2260   21.030   1.9190   25.300   1.5260 -4.267000 2.452000 
1 1 1   44   23   29 o   6.3530   2.0040   5.6780   2.6780   7.0270   2.9830 -1.350000 4.009000 
1 1 1   44   23   30 o   11.170   2.4090   10.200   3.3990   12.130   3.4140 -1.925000 4.818000 
1 1 1   44   23   31 o   8.0120   2.2710   8.6150   3.3230   7.4080   3.0970 1.208000 4.543000 
1 1 1   44   23   32 o   7.8050   2.2420   8.6770   3.3210   6.9330   3.0120 1.744000 4.484000 
1 1 1   44   23   33 o   9.0910   2.3230   7.7530   3.2170   10.430   3.3510 -2.676000 4.645000 
1 1 1   44   23   34 o   10.910   2.4900   11.420   3.4710   10.400   3.5710 1.017000 4.980000 
1 1 1   44   24    0 o   21.150   2.0610   21.150   2.0610   21.150   2.0610 0.000000 0.000000 
1 1 1   44   24    1 o   12.390   2.4070   10.950   3.5010   13.840   3.3030 -2.888000 4.813000 
1 1 1   44   24    2 o   23.850   1.3970   22.230   2.1520   25.470   1.7840 -3.237000 2.795000 
1 1 1   44   24    3 o   40.060   0.8394   40.590   1.2140   39.520   1.1590 1.072000 1.679000 
1 1 1   44   24    4 o   7.8580   2.3370   8.0030   3.3560   7.7130   3.2540 0.2898000 4.675000 
1 1 1   44   24    5 o   18.470   1.7490   21.000   2.1000   15.950   2.7970 5.048000 3.498000 
1 1 1   44   24    6 o   13.920   2.1610   15.440   2.8280   12.390   3.2680 3.045000 4.322000 
1 1 1   44   24    7 o   7.8810   2.3060   8.6180   3.3980   7.1430   3.1170 1.475000 4.611000 
1 1 1   44   24    8 o   6.8430   2.1440   6.9510   3.0740   6.7340   2.9890 0.2176000 4.287000 
1 1 1   44   24    9 o   22.960   1.3380   22.580   1.9420   23.350   1.8420 -0.7760000 2.677000 
1 1 1   44   24   10 o   55.760   0.6920   54.330   0.9415   57.190   1.0140 -2.852000 1.384000 
1 1 1   44   24   11 o   46.330   0.7133   44.850   1.0100   47.810   1.0070 -2.966000 1.427000 
1 1 1   44   24   12 f   7.6150   2.2500   6.7570   3.0240   8.4730   3.3320 -1.717000 4.500000 
1 1 1   44   24   13 o   33.850   0.9514   32.950   1.3750   34.760   1.3150 -1.816000 1.903000 
1 1 1   44   24   14 o   52.400   0.6660   52.100   0.9567   52.710   0.9267 -0.6020000 1.332000 
1 1 1   44   24   15 o   15.310   1.9350   14.740   2.8750   15.880   2.5910 -1.141000 3.871000 
1 1 1   44   24   16 o   29.060   1.0570   29.290   1.4050   28.840   1.5810 0.4511000 2.115000 
1 1 1   44   24   17 o   29.510   1.0250   30.570   1.4400   28.460   1.4590 2.110000 2.050000 
1 1 1   44   24   18 o   24.290   1.9440   31.500   1.4950   17.070   3.5880 14.43000 3.888000 
1 1 1   44   24   19 o   29.080   1.0350   29.140   1.3230   29.020   1.5910 0.1223000 2.070000 
1 1 1   44   24   20 o   4.6700   1.6210   4.4740   2.2120   4.8660   2.3700 -0.3924000 3.242000 
1 1 1   44   24   21 o   11.320   2.1710   10.260   3.1370   12.380   3.0030 -2.124000 4.343000 
1 1 1   44   24   22 o   14.540   1.8750   12.880   2.9630   16.200   2.3000 -3.321000 3.751000 
1 1 1   44   24   23 o   12.180   2.1900   11.190   3.2320   13.180   2.9550 -1.997000 4.379000 
1 1 1   44   24   24 o   12.530   2.1940   10.460   3.2200   14.610   2.9800 -4.150000 4.387000 
1 1 1   44   24   25 o   15.570   1.9980   17.190   2.2460   13.950   3.3060 3.239000 3.997000 
1 1 1   44   24   26 o   31.330   1.0270   29.260   1.4610   33.390   1.4440 -4.137000 2.055000 
1 1 1   44   24   27 o   20.880   1.3960   19.680   2.1550   22.070   1.7740 -2.397000 2.791000 
1 1 1   44   24   28 o   16.140   1.8700   13.590   3.0950   18.700   2.0990 -5.103000 3.740000 
1 1 1   44   24   29 o   14.820   2.0350   19.980   2.1510   9.6590   3.4540 10.32000 4.069000 
1 1 1   44   24   30 o   20.240   1.3990   19.930   2.0360   20.560   1.9190 -0.6329000 2.797000 
1 1 1   44   24   31 o   13.800   2.0970   13.890   2.9520   13.700   2.9800 0.1885000 4.194000 
1 1 1   44   24   32 o   13.760   2.1040   11.380   3.4030   16.140   2.4760 -4.760000 4.208000 
1 1 1   44   24   33 o   8.9520   2.2670   6.8730   3.0280   11.030   3.3760 -4.158000 4.535000 
1 1 1   44   25    0 o   10.680   3.4380   10.680   3.4380   10.680   3.4380 0.000000 0.000000 
1 1 1   44   25    1 f   7.1920   2.2190   6.6150   3.0230   7.7700   3.2480 -1.155000 4.437000 
1 1 1   44   25    2 o   26.850   1.1700   27.950   1.5770   25.750   1.7280 2.200000 2.339000 
1 1 1   44   25    3 o   24.210   1.2590   23.170   1.8280   25.260   1.7300 -2.095000 2.517000 
1 1 1   44   25    4 o   16.540   1.9780   17.170   2.7060   15.910   2.8860 1.264000 3.956000 
1 1 1   44   25    5 o   9.2970   2.4060   8.0990   3.2880   10.490   3.5120 -2.395000 4.811000 
1 1 1   44   25    6 o   32.020   1.0900   27.060   1.6730   36.980   1.3990 -9.929000 2.181000 
1 1 1   44   25    7 o   25.660   1.2870   24.350   1.7760   26.960   1.8620 -2.610000 2.573000 
1 1 1   44   25    8 o   11.380   2.3800   12.250   3.4160   10.510   3.3140 1.738000 4.760000 
1 1 1   44   25    9 o   9.9840   2.4070   10.490   3.4140   9.4750   3.3950 1.019000 4.815000 
1 1 1   44   25   10 o   31.180   1.0510   31.350   1.6020   31.010   1.3610 0.3372000 2.102000 
1 1 1   44   25   11 o   36.110   0.8539   35.330   1.1740   36.890   1.2400 -1.560000 1.708000 
1 1 1   44   25   12 o   21.030   1.4310   20.120   2.0440   21.950   2.0020 -1.824000 2.861000 
1 1 1   44   25   13 o   30.610   1.0100   30.390   1.4980   30.830   1.3560 -0.4423000 2.021000 
1 1 1   44   25   14 o   43.210   0.7417   42.320   1.0750   44.110   1.0230 -1.792000 1.483000 
1 1 1   44   25   15 o   9.0580   2.3710   9.5790   3.4170   8.5360   3.2870 1.043000 4.741000 
1 1 1   44   25   16 o   23.850   1.7180   31.810   2.0140   15.900   2.7830 15.90000 3.436000 
1 1 1   44   25   17 o   16.020   2.1730   11.580   3.7290   20.460   2.2310 -8.881000 4.346000 
1 1 1   44   25   18 o   7.4560   2.1950   5.6820   2.6820   9.2290   3.4750 -3.547000 4.390000 
1 1 1   44   25   19 o   7.4150   2.0980   6.2650   2.7760   8.5650   3.1460 -2.300000 4.196000 
1 1 1   44   25   20 o   5.5360   1.8110   6.6870   2.8970   4.3850   2.1750 2.302000 3.623000 
1 1 1   44   25   21 o   10.810   2.1990   9.1350   3.2040   12.490   3.0130 -3.351000 4.398000 
1 1 1   44   25   22 f   19.530   1.4030   18.520   2.0620   20.540   1.9020 -2.025000 2.805000 
1 1 1   44   25   23 o   8.5190   2.2770   9.5520   3.3440   7.4860   3.0910 2.066000 4.554000 
1 1 1   44   25   24 o   17.690   1.9180   21.820   1.8080   13.560   3.3840 8.259000 3.836000 
1 1 1   44   25   25 o   18.070   2.0300   20.430   2.2390   15.700   3.3870 4.729000 4.060000 
1 1 1   44   25   26 o   23.810   1.1700   23.450   1.7300   24.170   1.5770 -0.7207000 2.341000 
1 1 1   44   25   27 o   16.690   1.7280   18.890   2.1430   14.490   2.7120 4.398000 3.457000 
1 1 1   44   25   28 o   14.480   1.9790   15.110   2.7110   13.860   2.8840 1.245000 3.958000 
1 1 1   44   25   29 o   8.7560   2.3460   8.9080   3.3350   8.6030   3.3000 0.3053000 4.691000 
1 1 1   44   25   30 o   29.770   0.9773   30.590   1.3800   28.950   1.3840 1.643000 1.955000 
1 1 1   44   25   31 o   8.7830   2.3200   7.8600   3.2140   9.7050   3.3460 -1.845000 4.639000 
1 1 1   44   25   32 o   13.490   2.1440   14.820   2.7910   12.160   3.2570 2.659000 4.289000 
1 1 1   44   26    0 o   10.790   3.5210   10.790   3.5210   10.790   3.5210 0.000000 0.000000 
1 1 1   44   26    1 o   27.650   1.1270   26.980   1.6500   28.330   1.5370 -1.351000 2.255000 
1 1 1   44   26    2 o   20.590   1.4960   22.780   1.9000   18.410   2.3130 4.374000 2.993000 
1 1 1   44   26    3 f   7.5950   2.2760   7.6080   3.2030   7.5810   3.2350 0.2755000E-01 4.553000 
1 1 1   44   26    4 o   26.540   1.1430   27.630   1.5070   25.440   1.7190 2.193000 2.286000 
1 1 1   44   26    5 o   7.1330   2.1790   7.4610   3.1310   6.8040   3.0320 0.6576000 4.359000 
1 1 1   44   26    6 o   31.560   1.0590   32.250   1.3260   30.880   1.6510 1.368000 2.118000 
1 1 1   44   26    7 o   27.560   1.0830   27.780   1.5390   27.340   1.5240 0.4405000 2.166000 
1 1 1   44   26    8 o   24.700   1.2200   23.920   1.7790   25.480   1.6690 -1.568000 2.440000 
1 1 1   44   26    9 o   8.3710   2.2600   6.3580   2.9770   10.380   3.4020 -4.027000 4.521000 
1 1 1   44   26   10 f   11.720   2.1980   8.5770   3.2880   14.860   2.9190 -6.285000 4.397000 
1 1 1   44   26   11 f   5.8920   1.9470   5.4450   2.6090   6.3390   2.8910 -0.8940000 3.894000 
1 1 1   44   26   12 o   4.5740   1.6120   4.8470   2.3940   4.3010   2.1580 0.5460000 3.223000 
1 1 1   44   26   13 o   15.010   2.0830   15.280   2.9190   14.750   2.9720 0.5288000 4.165000 
1 1 1   44   26   14 o   45.240   0.7818   47.890   1.1300   42.580   1.0810 5.318000 1.564000 
1 1 1   44   26   15 o   28.230   1.1180   27.810   1.5260   28.650   1.6330 -0.8353000 2.235000 
1 1 1   44   26   16 o   17.850   1.5750   18.520   2.2110   17.180   2.2420 1.338000 3.149000 
1 1 1   44   26   17 o   9.4400   2.2980   10.270   3.3360   8.6110   3.1630 1.657000 4.597000 
1 1 1   44   26   18 o   15.770   1.7610   16.490   2.3770   15.060   2.5970 1.433000 3.521000 
1 1 1   44   26   19 o   15.650   1.9190   12.810   3.1960   18.490   2.1250 -5.685000 3.838000 
1 1 1   44   26   20 o   11.900   2.2770   12.270   3.2140   11.520   3.2250 0.7521000 4.553000 
1 1 1   44   26   21 o   16.440   1.7830   19.830   2.1340   13.040   2.8570 6.790000 3.566000 
1 1 1   44   26   22 o   6.5130   2.0580   7.2720   3.1260   5.7550   2.6770 1.517000 4.115000 
1 1 1   44   26   23 f   14.380   2.0480   12.880   3.0990   15.880   2.6800 -3.004000 4.097000 
1 1 1   44   26   24 o   25.760   1.1400   26.830   1.5460   24.680   1.6750 2.151000 2.280000 
1 1 1   44   26   25 f   20.030   1.4840   20.580   1.8860   19.480   2.2910 1.104000 2.968000 
1 1 1   44   26   26 o   19.090   1.5710   16.770   2.3570   21.400   2.0790 -4.635000 3.143000 
1 1 1   44   26   27 o   15.840   1.7640   15.980   2.5630   15.700   2.4240 0.2776000 3.528000 
1 1 1   44   26   28 o   20.330   1.4260   18.520   2.2350   22.140   1.7700 -3.629000 2.851000 
1 1 1   44   26   29 o   9.4230   2.3520   9.5010   3.2910   9.3460   3.3610 0.1556000 4.704000 
1 1 1   44   26   30 o   18.680   1.5880   19.420   2.1950   17.930   2.2950 1.486000 3.176000 
1 1 1   44   26   31 f   17.470   1.7720   14.260   2.9670   20.680   1.9360 -6.420000 3.543000 
1 1 1   44   27    0 o   15.910   2.6490   15.910   2.6490   15.910   2.6490 0.000000 0.000000 
1 1 1   44   27    1 o   39.610   0.8088   38.850   1.1350   40.380   1.1530 -1.523000 1.618000 
1 1 1   44   27    2 o   9.2630   2.3380   7.6500   3.2060   10.880   3.4030 -3.225000 4.675000 
1 1 1   44   27    3 o   11.270   2.3470   11.480   3.3400   11.050   3.2990 0.4245000 4.695000 
1 1 1   44   27    4 o   6.2680   2.0220   5.8660   2.7560   6.6710   2.9610 -0.8058000 4.045000 
1 1 1   44   27    5 o   21.030   1.4960   19.050   2.3820   23.010   1.8110 -3.966000 2.992000 
1 1 1   44   27    6 o   17.960   1.6760   18.650   2.2830   17.260   2.4540 1.395000 3.352000 
1 1 1   44   27    7 o   11.660   2.2350   14.320   3.0120   8.9970   3.3040 5.318000 4.471000 
1 1 1   44   27    8 o   11.340   2.3800   11.510   3.3330   11.170   3.3990 0.3404000 4.761000 
1 1 1   44   27    9 o   6.4260   2.0570   5.5610   2.7090   7.2910   3.0960 -1.730000 4.115000 
1 1 1   44   27   10 o   33.340   0.9483   32.840   1.3650   33.830   1.3170 -0.9852000 1.897000 
1 1 1   44   27   11 o   20.470   2.2670   14.230   4.2470   26.710   1.5870 -12.48000 4.534000 
1 1 1   44   27   12 o   35.380   1.1410   36.500   1.4210   34.260   1.7870 2.238000 2.283000 
1 1 1   44   27   13 o   24.100   1.4760   26.780   1.8390   21.420   2.3100 5.362000 2.952000 
1 1 1   44   27   14 o   10.110   2.3850   9.3170   3.4230   10.910   3.3230 -1.590000 4.771000 
1 1 1   44   27   15 o   12.800   2.1810   12.000   3.2010   13.610   2.9640 -1.609000 4.363000 
1 1 1   44   27   16 o   22.040   1.2920   20.510   1.9390   23.570   1.7070 -3.055000 2.583000 
1 1 1   44   27   17 o   13.520   2.0350   15.700   2.5500   11.330   3.1730 4.369000 4.071000 
1 1 1   44   27   18 o   13.430   2.1300   14.630   2.8240   12.230   3.1900 2.404000 4.260000 
1 1 1   44   27   19 o   17.230   1.6820   15.360   2.6240   19.110   2.1060 -3.747000 3.364000 
1 1 1   44   27   20 o   7.4280   2.1990   7.4220   3.1580   7.4340   3.0620 -0.1266000E-01 4.399000 
1 1 1   44   27   21 o   13.970   2.1540   10.470   3.6770   17.470   2.2460 -7.002000 4.309000 
1 1 1   44   27   22 o   12.240   2.0430   8.9750   3.2660   15.500   2.4540 -6.529000 4.085000 
1 1 1   44   27   23 o   12.420   2.1180   14.190   2.7480   10.650   3.2230 3.536000 4.236000 
1 1 1   44   27   24 o   8.7010   2.2400   7.3880   3.0830   10.010   3.2500 -2.626000 4.480000 
1 1 1   44   27   25 o   16.800   1.6140   15.960   2.3810   17.640   2.1800 -1.677000 3.228000 
1 1 1   44   27   26 o   9.4880   2.2900   8.3940   3.2260   10.580   3.2520 -2.188000 4.581000 
1 1 1   44   27   27 o   11.650   2.0620   8.0810   3.1630   15.210   2.6470 -7.130000 4.124000 
1 1 1   44   27   28 o   12.030   2.2510   13.390   3.0500   10.660   3.3110 2.726000 4.502000 
1 1 1   44   27   29 f   7.6300   2.2130   8.6820   3.3140   6.5790   2.9350 2.102000 4.427000 
1 1 1   44   27   30 o   14.770   1.9950   11.140   3.3090   18.400   2.2280 -7.265000 3.989000 
1 1 1   44   28    0 o   8.4780   3.3340   8.4780   3.3340   8.4780   3.3340 0.000000 0.000000 
1 1 1   44   28    1 o   26.910   1.1020   27.970   1.4730   25.860   1.6390 2.116000 2.204000 
1 1 1   44   28    2 o   10.250   2.3110   8.7960   3.2920   11.710   3.2460 -2.910000 4.623000 
1 1 1   44   28    3 o   14.280   1.9890   11.450   3.2180   17.110   2.3380 -5.657000 3.978000 
1 1 1   44   28    4 o   7.1220   2.1200   5.2960   2.5430   8.9480   3.3940 -3.652000 4.241000 
1 1 1   44   28    5 o   19.470   1.9220   13.830   3.4320   25.120   1.7330 -11.29000 3.845000 
1 1 1   44   28    6 o   21.920   1.4840   21.150   2.3440   22.680   1.8210 -1.527000 2.968000 
1 1 1   44   28    7 o   14.490   2.1890   13.990   3.3590   14.990   2.8070 -1.002000 4.377000 
1 1 1   44   28    8 f   42.060   0.8166   42.190   1.2560   41.930   1.0430 0.2634000 1.633000 
1 1 1   44   28    9 o   17.390   2.0850   11.820   3.4560   22.960   2.3330 -11.15000 4.170000 
1 1 1   44   28   10 o   8.8280   3.5240  ?   ?    8.8280   3.5240      ?      ? 
1 1 1   44   28   11 o   5.3590   1.8340   5.2600   2.5210   5.4580   2.6650 -0.1986000 3.668000 
1 1 1   44   28   12 o   12.910   2.2150   15.100   2.8970   10.730   3.3510 4.370000 4.430000 
1 1 1   44   28   13 o   41.610   0.7682   40.670   1.1330   42.540   1.0380 -1.870000 1.536000 
1 1 1   44   28   14 o   19.260   1.4940   18.050   2.2680   20.470   1.9440 -2.422000 2.987000 
1 1 1   44   28   15 o   9.3060   1.9010   5.3170   2.5510   13.300   2.8200 -7.979000 3.803000 
1 1 1   44   28   16 o   32.290   0.9075   32.640   1.2960   31.930   1.2700 0.7161000 1.815000 
1 1 1   44   28   17 o   20.980   1.3310   21.560   1.8550   20.400   1.9080 1.164000 2.661000 
1 1 1   44   28   18 o   12.070   2.1620   9.5420   3.3440   14.600   2.7420 -5.062000 4.324000 
1 1 1   44   28   19 o   15.140   1.9690   13.740   3.1010   16.540   2.4280 -2.807000 3.939000 
1 1 1   44   28   20 o   8.4700   2.3070   9.7520   3.4540   7.1880   3.0600 2.564000 4.615000 
1 1 1   44   28   21 o   10.440   2.3580   9.7200   3.3990   11.150   3.2690 -1.433000 4.715000 
1 1 1   44   28   22 o   11.150   2.2840   10.840   3.2160   11.460   3.2440 -0.6221000 4.568000 
1 1 1   44   28   23 o   9.4040   2.3010   8.7980   3.2210   10.010   3.2870 -1.213000 4.603000 
1 1 1   44   28   24 o   16.010   1.7450   13.570   2.7930   18.450   2.0920 -4.880000 3.489000 
1 1 1   44   28   25 o   24.770   1.1420   23.340   1.7040   26.200   1.5210 -2.860000 2.284000 
1 1 1   44   28   26 o   24.970   1.1340   24.260   1.6150   25.680   1.5920 -1.419000 2.267000 
1 1 1   44   28   27 o   12.290   2.0730   15.680   2.5730   8.8930   3.2510 6.785000 4.145000 
1 1 1   44   28   28 o   16.120   1.7600   15.650   2.5550   16.590   2.4200 -0.9378000 3.519000 
1 1 1   44   28   29 o   12.140   4.4750   12.140   4.4750  ?   ?       ?      ? 
1 1 1   44   29    0 o   35.940   1.1830   35.940   1.1830   35.940   1.1830 0.000000 0.000000 
1 1 1   44   29    1 o   20.100   1.4420   20.580   2.0000   19.620   2.0790 0.9581000 2.885000 
1 1 1   44   29    2 o   22.850   1.3090   21.710   1.9610   24.000   1.7360 -2.286000 2.619000 
1 1 1   44   29    3 o   12.410   2.8970   12.330   4.0590   12.490   4.1340 -0.1579000 5.794000 
1 1 1   44   29    4 o   34.230   1.0580   40.450   1.3900   28.010   1.5950 12.44000 2.116000 
1 1 1   44   29    5 o   11.450   2.1850   6.4840   3.0180   16.410   3.1600 -9.923000 4.370000 
1 1 1   44   29    6 o   9.4280   1.9530   5.2860   2.5740   13.570   2.9390 -8.283000 3.907000 
1 1 1   44   29    7 o   12.920   2.1600   12.570   3.2730   13.270   2.8190 -0.7023000 4.320000 
1 1 1   44   29    8 o   22.950   1.2310   22.290   1.7640   23.610   1.7180 -1.320000 2.462000 
1 1 1   44   29    9 o   21.470   1.3940   19.010   2.2390   23.930   1.6610 -4.917000 2.788000 
1 1 1   44   29   10 o   14.130   2.0290   15.590   2.6370   12.680   3.0850 2.911000 4.058000 
1 1 1   44   29   11 o   10.820   2.3560   10.420   3.4270   11.220   3.2350 -0.7963000 4.713000 
1 1 1   44   29   12 o   32.900   0.8653   32.980   1.2320   32.820   1.2160 0.1542000 1.731000 
1 1 1   44   29   13 o   30.270   0.9700   30.270   1.3460   30.270   1.3970 0.1717000E-03 1.940000 
1 1 1   44   29   14 o   6.4180   2.0600   5.9270   2.7620   6.9090   3.0580 -0.9823000 4.120000 
1 1 1   44   29   15 o   25.290   1.1540   23.750   1.7200   26.830   1.5380 -3.077000 2.307000 
1 1 1   44   29   16 o   8.9810   2.1870   12.910   3.5680   5.0490   2.5300 7.864000 4.374000 
1 1 1   44   29   17 o   16.460   2.0050   18.770   2.3570   14.140   3.2440 4.624000 4.010000 
1 1 1   44   29   18 o   13.800   2.2110   13.760   3.0560   13.830   3.1950 -0.6256000E-01 4.422000 
1 1 1   44   29   19 o   5.8030   1.9240   5.1430   2.4980   6.4640   2.9270 -1.321000 3.848000 
1 1 1   44   29   20 o   9.8040   2.5330   11.580   3.7650   8.0240   3.3910 3.559000 5.067000 
1 1 1   44   29   21 o   6.0750   1.9350   5.2000   2.4880   6.9500   2.9640 -1.751000 3.870000 
1 1 1   44   29   22 o   7.4140   2.1370   6.8720   2.9400   7.9560   3.1030 -1.084000 4.275000 
1 1 1   44   29   23 o   10.210   2.1320   12.410   2.8980   7.9970   3.1270 4.416000 4.264000 
1 1 1   44   29   24 o   14.300   1.9320   11.360   3.1720   17.240   2.2070 -5.880000 3.865000 
1 1 1   44   29   25 o   17.870   1.6660   13.740   2.8410   22.000   1.7390 -8.254000 3.331000 
1 1 1   44   29   26 o   9.4350   2.3310   8.4840   3.2700   10.390   3.3230 -1.901000 4.662000 
1 1 1   44   29   27 o   8.5400   2.3110   9.9220   3.4610   7.1580   3.0640 2.764000 4.622000 
1 1 1   44   30    0 o   20.810   2.0760   20.810   2.0760   20.810   2.0760 0.000000 0.000000 
1 1 1   44   30    1 o   41.010   0.7523   41.730   1.0660   40.280   1.0620 1.446000 1.505000 
1 1 1   44   30    2 o   30.620   0.9096   31.070   1.2980   30.180   1.2750 0.8886000 1.819000 
1 1 1   44   30    3 o   11.440   2.2910   11.930   3.3450   10.950   3.1320 0.9768000 4.582000 
1 1 1   44   30    4 o   8.4290   2.3170   9.2980   3.3930   7.5590   3.1570 1.739000 4.634000 
1 1 1   44   30    5 o   35.750   0.8380   34.760   1.2050   36.750   1.1650 -1.992000 1.676000 
1 1 1   44   30    6 o   10.310   2.3100   8.1540   3.2170   12.480   3.3160 -4.321000 4.620000 
1 1 1   44   30    7 o   22.070   1.2640   20.300   1.8540   23.850   1.7200 -3.549000 2.528000 
1 1 1   44   30    8 f   24.170   1.1760   25.890   1.5560   22.440   1.7630 3.443000 2.352000 
1 1 1   44   30    9 o   11.840   2.2530   11.180   3.1930   12.510   3.1800 -1.329000 4.507000 
1 1 1   44   30   10 o   27.750   1.0470   28.130   1.5020   27.370   1.4600 0.7519000 2.095000 
1 1 1   44   30   11 o   25.780   1.1170   26.730   1.5530   24.830   1.6060 1.902000 2.234000 
1 1 1   44   30   12 o   17.340   1.7090   18.300   2.3970   16.370   2.4370 1.925000 3.418000 
1 1 1   44   30   13 o   9.6210   2.3840   10.620   3.4350   8.6180   3.3070 2.005000 4.768000 
1 1 1   44   30   14 o   5.4180   1.8180   6.0430   2.7730   4.7920   2.3530 1.250000 3.637000 
1 1 1   44   30   15 f   44.490   0.9995   43.500   1.1940   45.480   1.6030 -1.985000 1.999000 
1 1 1   44   30   16 o   8.3840   3.4440   8.3840   3.4440  ?   ?       ?      ? 
1 1 1   44   30   17 o   9.1930   2.5490   8.2200   3.5400   10.170   3.6690 -1.946000 5.098000 
1 1 1   44   30   18 o   14.330   2.0020   14.500   2.5910   14.160   3.0540 0.3401000 4.005000 
1 1 1   44   30   19 o   7.3750   2.1330   5.4990   2.6600   9.2510   3.3350 -3.753000 4.266000 
1 1 1   44   30   20 o   9.9510   2.3530   9.7000   3.3810   10.200   3.2740 -0.5010000 4.706000 
1 1 1   44   30   21 o   13.260   2.0540   11.780   3.2080   14.740   2.5650 -2.951000 4.107000 
1 1 1   44   30   22 o   14.870   1.8400   14.590   2.5640   15.140   2.6390 -0.5457000 3.680000 
1 1 1   44   30   23 o   10.150   2.3100   9.4910   3.2460   10.820   3.2890 -1.329000 4.621000 
1 1 1   44   30   24 o   10.700   2.1380   14.020   3.0080   7.3890   3.0390 6.632000 4.276000 
1 1 1   44   30   25 o   8.3140   2.2340   10.590   3.5010   6.0420   2.7760 4.544000 4.468000 
1 1 1   44   30   26 o   10.250   2.2450   10.640   3.0010   9.8630   3.3390 0.7782000 4.490000 
1 1 1   44   31    0 o   8.8030   3.2450   8.8030   3.2450   8.8030   3.2450 0.000000 0.000000 
1 1 1   44   31    1 o   31.700   0.9309   31.190   1.3550   32.210   1.2770 -1.019000 1.862000 
1 1 1   44   31    2 o   22.050   1.3680   23.870   1.8010   20.230   2.0590 3.644000 2.736000 
1 1 1   44   31    3 o   12.610   2.1260   10.400   3.2240   14.830   2.7730 -4.426000 4.253000 
1 1 1   44   31    4 o   16.400   1.7800   15.430   2.6670   17.370   2.3570 -1.944000 3.560000 
1 1 1   44   31    5 o   40.030   0.7788   39.420   1.1280   40.650   1.0750 -1.236000 1.558000 
1 1 1   44   31    6 o   14.360   1.9510   12.750   3.0250   15.960   2.4650 -3.217000 3.902000 
1 1 1   44   31    7 o   25.790   1.1460   24.310   1.7300   27.270   1.5030 -2.954000 2.291000 
1 1 1   44   31    8 o   21.540   1.3220   20.390   1.9400   22.690   1.7970 -2.300000 2.644000 
1 1 1   44   31    9 o   24.450   1.1680   23.850   1.7520   25.050   1.5460 -1.194000 2.337000 
1 1 1   44   31   10 o   4.7860   1.6530   4.2540   2.1270   5.3170   2.5310 -1.063000 3.305000 
1 1 1   44   31   11 o   8.2120   2.3930   8.1320   3.3680   8.2910   3.4000 -0.1598000 4.786000 
1 1 1   44   31   12 o   29.090   1.7290   14.780   3.1620   43.390   1.3990 -28.61000 3.458000 
1 1 1   44   31   13 o   25.580   1.5130   31.610   1.6670   19.540   2.5250 12.07000 3.026000 
1 1 1   44   31   14 o   33.150   0.9818   35.510   1.4490   30.790   1.3250 4.720000 1.964000 
1 1 1   44   31   15 o   26.260   1.0730   29.500   1.3530   23.030   1.6650 6.474000 2.145000 
1 1 1   44   31   16 o   6.2410   1.9590   7.6920   3.1560   4.7890   2.3220 2.903000 3.918000 
1 1 1   44   31   17 o   7.2970   2.0990   5.6190   2.6210   8.9760   3.2790 -3.357000 4.198000 
1 1 1   44   31   18 o   6.0390   1.9660   5.5410   2.5930   6.5370   2.9550 -0.9961000 3.932000 
1 1 1   44   31   19 o   12.590   2.0600   13.800   2.6340   11.390   3.1680 2.407000 4.120000 
1 1 1   44   31   20 o   6.8820   2.0940   6.2420   2.8830   7.5220   3.0370 -1.279000 4.188000 
1 1 1   44   31   21 o   7.7010   2.1870   6.7890   3.0080   8.6120   3.1760 -1.823000 4.374000 
1 1 1   44   31   22 o   14.970   1.7290   16.430   2.1940   13.520   2.6730 2.904000 3.458000 
1 1 1   44   31   23 o   6.7990   2.0540   6.3720   2.7770   7.2270   3.0290 -0.8558000 4.109000 
1 1 1   44   31   24 o   18.260   1.5090   16.190   2.3720   20.330   1.8670 -4.138000 3.018000 
1 1 1   44   32    0 o   22.880   1.7430   22.880   1.7430   22.880   1.7430 0.000000 0.000000 
1 1 1   44   32    1 o   19.530   1.4500   20.880   1.8710   18.190   2.2160 2.691000 2.901000 
1 1 1   44   32    2 f   16.350   1.7720   17.480   2.3540   15.210   2.6490 2.274000 3.544000 
1 1 1   44   32    3 o   5.8320   1.9280   5.9590   2.7920   5.7050   2.6600 0.2538000 3.857000 
1 1 1   44   32    4 o   7.9920   2.1560   5.3850   2.5830   10.600   3.4530 -5.215000 4.312000 
1 1 1   44   32    5 o   6.6870   3.0310  ?   ?    6.6870   3.0310      ?      ? 
1 1 1   44   32    6 o   6.5190   2.0380   5.1710   2.5300   7.8670   3.1970 -2.696000 4.077000 
1 1 1   44   32    7 o   8.2290   2.2770   8.2570   3.2500   8.2010   3.1910 0.5574000E-01 4.555000 
1 1 1   44   32    8 o   21.490   1.9000   23.290   1.9640   19.690   3.2530 3.605000 3.799000 
1 1 1   44   32    9 o   31.080   1.2640   33.490   1.5080   28.670   2.0280 4.815000 2.527000 
1 1 1   44   32   11 o   14.570   1.9010   17.600   2.1180   11.540   3.1560 6.058000 3.801000 
1 1 1   44   32   12 o   25.990   1.1380   26.760   1.6520   25.210   1.5670 1.543000 2.276000 
1 1 1   44   32   13 o   28.240   1.0410   27.020   1.6560   29.460   1.2630 -2.447000 2.082000 
1 1 1   44   32   14 o   7.7430   2.1890   8.4740   3.1890   7.0110   2.9990 1.463000 4.377000 
1 1 1   44   32   15 o   11.840   2.3580   14.140   3.1050   9.5370   3.5500 4.606000 4.716000 
1 1 1   44   32   16 o   19.470   1.4460   20.120   2.1270   18.820   1.9600 1.304000 2.892000 
1 1 1   44   32   17 o   16.230   1.7450   17.060   2.4950   15.400   2.4390 1.656000 3.490000 
1 1 1   44   32   18 o   14.040   1.8990   12.480   2.9340   15.610   2.4120 -3.132000 3.798000 
1 1 1   44   32   19 o   7.3980   2.1230   8.2330   3.0120   6.5630   2.9920 1.669000 4.246000 
1 1 1   44   32   20 o   7.7990   2.1360   7.4000   2.9510   8.1980   3.0890 -0.7978000 4.272000 
1 1 1   44   32   21 o   9.0490   2.2700   9.5560   3.1860   8.5410   3.2360 1.016000 4.541000 
1 1 1   44   32   22 o   10.890   2.1270   13.000   2.7370   8.7730   3.2560 4.227000 4.254000 
1 1 1   44   32   23 o   15.950   2.0200   18.220   2.3690   13.690   3.2720 4.523000 4.039000 
1 1 1   44   33    1 o   27.070   1.2580   32.780   1.4220   21.360   2.0750 11.42000 2.516000 
1 1 1   44   33    2 o   19.860   1.5880   17.320   2.5900   22.410   1.8380 -5.087000 3.176000 
1 1 1   44   33    3 o   6.6770   3.1220   6.6770   3.1220  ?   ?       ?      ? 
1 1 1   44   33    4 o   4.2750   2.1350   4.2750   2.1350  ?   ?       ?      ? 
1 1 1   44   33    5 o   18.190   2.0750   19.330   3.2040   17.050   2.6380 2.279000 4.150000 
1 1 1   44   33    6 o   7.8580   2.3910   9.2980   3.8070   6.4180   2.8950 2.879000 4.783000 
1 1 1   44   33    7 o   9.3630   3.2310  ?   ?    9.3630   3.2310      ?      ? 
1 1 1   44   33    8 o   22.850   1.3870   21.390   2.2490   24.310   1.6220 -2.925000 2.773000 
1 1 1   44   33    9 o   25.660   1.2130   23.250   1.7360   28.070   1.6930 -4.822000 2.425000 
1 1 1   44   33   10 o   20.040   1.6670   18.040   2.7360   22.040   1.9040 -4.000000 3.333000 
1 1 1   44   33   11 o   13.920   2.1160   12.190   3.4430   15.650   2.4620 -3.468000 4.232000 
1 1 1   44   33   12 o   19.560   1.2490   18.820   1.7580   20.300   1.7730 -1.487000 2.497000 
1 1 1   44   33   13 o   15.480   1.7110   13.100   2.6920   17.850   2.1140 -4.750000 3.423000 
1 1 1   44   33   14 o   19.380   1.2950   18.820   1.8110   19.940   1.8530 -1.121000 2.590000 
1 1 1   44   33   15 o   8.4560   2.0780   6.2960   2.7780   10.620   3.0920 -4.319000 4.157000 
1 1 1   44   33   16 o   9.7550   2.2800   10.480   3.2170   9.0270   3.2310 1.457000 4.559000 
1 1 1   44   33   17 f   19.980   1.3900   23.220   1.4790   16.750   2.3540 6.474000 2.780000 
1 1 1   44   33   18 o   14.300   1.7480   13.270   2.5890   15.340   2.3480 -2.061000 3.496000 
1 1 1   44   33   19 o   9.7820   2.1730   11.300   3.0240   8.2590   3.1220 3.046000 4.346000 
1 1 1   44   33   20 o   6.4900   1.9170   5.1370   2.4480   7.8430   2.9500 -2.707000 3.834000 
1 1 1   44   33   21 o   8.9280   2.0650   7.4790   3.0090   10.380   2.8290 -2.899000 4.130000 
1 1 1   44   34    0 o   19.630   2.0750   19.630   2.0750   19.630   2.0750 0.000000 0.000000 
1 1 1   44   34    1 o   26.770   1.2380   21.310   2.1290   32.220   1.2620 -10.90000 2.475000 
1 1 1   44   34    2 o   28.100   0.9800   25.940   1.4840   30.260   1.2800 -4.318000 1.960000 
1 1 1   44   34    3 o   7.6890   2.2190   9.0790   3.4520   6.3000   2.7910 2.780000 4.439000 
1 1 1   44   34    4 o   18.710   1.4200   17.550   2.0860   19.870   1.9270 -2.317000 2.839000 
1 1 1   44   34    5 o   5.1890   1.7530   5.4790   2.5650   4.9000   2.3920 0.5793000 3.507000 
1 1 1   44   34    6 o   19.570   1.3960   21.570   1.7210   17.580   2.1990 3.984000 2.792000 
1 1 1   44   34    7 o   11.420   2.0560   14.780   2.5710   8.0650   3.2080 6.716000 4.111000 
1 1 1   44   34    8 o   9.9590   2.1070   12.560   2.9020   7.3530   3.0550 5.212000 4.214000 
1 1 1   44   34    9 o   20.200   1.2350   19.640   1.8230   20.770   1.6670 -1.133000 2.470000 
1 1 1   44   34   10 o   15.140   1.6900   15.050   2.6130   15.230   2.1420 -0.1744000 3.379000 
1 1 1   44   34   11 o   9.8800   2.0400   7.6640   3.0470   12.100   2.7130 -4.432000 4.080000 
1 1 1   44   34   12 o   12.570   1.9550   11.740   3.1180   13.410   2.3590 -1.666000 3.909000 
1 1 1   44   34   13 o   10.170   1.7540   6.1420   2.7350   14.210   2.1970 -8.065000 3.508000 
1 1 1   44   34   14 o   16.670   1.4060   17.920   1.9920   15.420   1.9850 2.502000 2.812000 
1 1 1   44   34   15 o   11.710   2.0000   9.7740   3.1030   13.640   2.5220 -3.862000 3.999000 
1 1 1   44   34   16 o   7.0320   2.0610   6.3820   2.7760   7.6820   3.0470 -1.300000 4.122000 
1 1 1   44   34   17 o   12.140   1.9580   10.760   2.9360   13.520   2.5910 -2.760000 3.916000 
1 1 1   44   34   18 o   9.1320   2.1030   7.6650   2.9620   10.600   2.9870 -2.935000 4.207000 
1 1 1   44   34   19 o   8.8830   2.3510   8.2450   3.3490   9.5210   3.3010 -1.276000 4.702000 
1 1 1   44   35    0 o   20.500   1.9440   20.500   1.9440   20.500   1.9440 0.000000 0.000000 
1 1 1   44   35    1 o   22.240   1.2480   22.240   1.7630   22.250   1.7660 -0.1338000E-01 2.496000 
1 1 1   44   35    2 o   14.610   1.8890   13.210   2.9640   16.010   2.3440 -2.800000 3.778000 
1 1 1   44   35    3 o   14.750   1.8140   14.930   2.5620   14.570   2.5680 0.3684000 3.627000 
1 1 1   44   35    4 o   13.160   2.0330   13.910   2.7280   12.400   3.0150 1.505000 4.065000 
1 1 1   44   35    5 o   16.140   1.7170   13.670   2.7510   18.620   2.0550 -4.951000 3.434000 
1 1 1   44   35    6 o   8.3000   2.1270   10.510   3.2380   6.0950   2.7580 4.411000 4.253000 
1 1 1   44   35    7 o   14.000   1.8800   16.720   2.1070   11.270   3.1150 5.452000 3.761000 
1 1 1   44   35    8 o   13.330   1.9460   15.830   2.3110   10.840   3.1320 4.989000 3.892000 
1 1 1   44   35    9 o   17.410   1.5800   19.870   1.8420   14.940   2.5670 4.932000 3.159000 
1 1 1   44   35   10 o   7.6110   2.1260   8.1870   3.0790   7.0350   2.9340 1.152000 4.253000 
1 1 1   44   35   11 o   16.330   1.6560   14.830   2.5440   17.840   2.1200 -3.011000 3.312000 
1 1 1   44   35   12 o   22.120   1.1510   23.350   1.5640   20.900   1.6900 2.458000 2.302000 
1 1 1   44   35   13 o   24.430   1.0390   23.470   1.5490   25.390   1.3840 -1.923000 2.077000 
1 1 1   44   35   14 o   14.260   1.6730   13.640   2.4680   14.880   2.2590 -1.243000 3.346000 
1 1 1   44   35   15 o   5.6580   1.8400   5.3290   2.4980   5.9870   2.7040 -0.6587000 3.681000 
1 1 1   44   35   16 o   8.6570   2.3050   8.1520   3.1830   9.1620   3.3340 -1.011000 4.609000 
1 1 1   44   36    0 o   6.9360   3.2120   6.9360   3.2120   6.9360   3.2120 0.000000 0.000000 
1 1 1   44   36    1 o   12.340   2.6180   13.880   3.7750   10.810   3.6280 3.065000 5.236000 
1 1 1   44   36    2 o   12.500   2.4200   14.560   3.4740   10.440   3.3710 4.128000 4.841000 
1 1 1   44   36    3 o   6.1790   2.0420   6.8110   3.1120   5.5470   2.6440 1.263000 4.084000 
1 1 1   44   36    4 o   8.7350   2.4300   9.3580   3.6060   8.1120   3.2590 1.245000 4.861000 
1 1 1   44   36    5 o   11.970   2.5150   11.960   3.8340   11.970   3.2570 -0.4242000E-02 5.031000 
1 1 1   44   36    6 o   8.7540   2.3930   8.3180   3.4060   9.1900   3.3630 -0.8720000 4.786000 
1 1 1   44   36    7 o   6.9100   2.1590   7.3620   3.2020   6.4580   2.8980 0.9039000 4.319000 
1 1 1   44   36    8 o   16.250   2.0050   17.420   2.9320   15.080   2.7360 2.349000 4.010000 
1 1 1   44   36    9 o   14.320   2.6150   12.070   4.1280   16.570   3.2130 -4.503000 5.231000 
1 1 1   44   36   10 f   8.8610   2.5890   9.0060   3.7770   8.7160   3.5430 0.2897000 5.179000 
1 1 1   44   36   11 f   10.930   2.6290   9.1680   3.7780   12.690   3.6560 -3.519000 5.258000 
1 1 1   44   36   12 o   13.990   2.4990   11.110   4.0260   16.880   2.9620 -5.773000 4.998000 
1 1 1   44   36   13 o   18.640   2.1780   20.960   2.7710   16.330   3.3600 4.622000 4.355000 
1 1 1   44   37    3 o   26.260   2.0110   26.920   2.5490   25.600   3.1100 1.313000 4.021000 
1 1 1   44   37    4 o   9.6170   2.9270   7.9730   3.7210   11.260   4.5180 -3.287000 5.854000 
1 1 1   44   37    5 o   11.210   2.9210   12.110   4.1350   10.310   4.1270 1.801000 5.842000 
1 1 1   44   37    6 f   9.9610   2.8440   10.360   4.0480   9.5580   3.9970 0.8061000 5.689000 
1 1 1   44   37    7 o   13.620   3.0080   10.590   4.2250   16.650   4.2840 -6.062000 6.017000 
1 1 1   44   37    8 o   10.100   2.7690   11.900   4.1190   8.3010   3.7030 3.600000 5.539000 
1 1 1   44   37    9 o   11.960   3.0390   9.8320   3.9900   14.080   4.5830 -4.251000 6.077000 
1 1 1   45    0    0 o   66.610   1.2130   66.610   1.2130   66.610   1.2130 0.000000 0.000000 
1 1 1   45    0    1 o   6.8850   3.0810   6.8850   3.0810   6.8850   3.0810 0.000000 0.000000 
1 1 1   45    0    2 o   19.710   2.3040   19.710   2.3040   19.710   2.3040 0.000000 0.000000 
1 1 1   45    0    3 o   36.590   1.2770   36.590   1.2770   36.590   1.2770 0.000000 0.000000 
1 1 1   45    0    4 o   61.410   0.8744   61.410   0.8744   61.410   0.8744 0.000000 0.000000 
1 1 1   45    0    5 f   13.480   3.2580   13.480   3.2580   13.480   3.2580 0.000000 0.000000 
1 1 1   45    0    6 o   43.220   1.0940   43.220   1.0940   43.220   1.0940 0.000000 0.000000 
1 1 1   45    0    7 o   32.050   1.4150   32.050   1.4150   32.050   1.4150 0.000000 0.000000 
1 1 1   45    0    8 f   78.420   0.8231   78.420   0.8231   78.420   0.8231 0.000000 0.000000 
1 1 1   45    0    9 o   9.1590   3.4480   9.1590   3.4480   9.1590   3.4480 0.000000 0.000000 
1 1 1   45    0   10 o   15.960   2.8090   15.960   2.8090   15.960   2.8090 0.000000 0.000000 
1 1 1   45    0   11 o   47.780   1.2160   47.780   1.2160   47.780   1.2160 0.000000 0.000000 
1 1 1   45    0   12 o   49.400   0.9943   49.400   0.9943   49.400   0.9943 0.000000 0.000000 
1 1 1   45    0   13 o   32.310   1.8410   32.310   1.8410   32.310   1.8410 0.000000 0.000000 
1 1 1   45    0   14 o  117.800   0.9002  117.800   0.9002  117.800   0.9002 0.000000 0.000000 
1 1 1   45    0   15 o   9.1360   3.4110   9.1360   3.4110   9.1360   3.4110 0.000000 0.000000 
1 1 1   45    0   16 o   12.930   3.2060   12.930   3.2060   12.930   3.2060 0.000000 0.000000 
1 1 1   45    0   17 o   8.4510   3.2830   8.4510   3.2830   8.4510   3.2830 0.000000 0.000000 
1 1 1   45    0   18 o   67.800   0.8217   67.800   0.8217   67.800   0.8217 0.000000 0.000000 
1 1 1   45    0   19 o   7.9700   3.2450   7.9700   3.2450   7.9700   3.2450 0.000000 0.000000 
1 1 1   45    0   20 o   32.920   1.3300   32.920   1.3300   32.920   1.3300 0.000000 0.000000 
1 1 1   45    0   21 o   26.750   1.5100   26.750   1.5100   26.750   1.5100 0.000000 0.000000 
1 1 1   45    0   22 o   26.800   1.5470   26.800   1.5470   26.800   1.5470 0.000000 0.000000 
1 1 1   45    0   23 o   35.240   1.1970   35.240   1.1970   35.240   1.1970 0.000000 0.000000 
1 1 1   45    0   24 o   10.700   3.2510   10.700   3.2510   10.700   3.2510 0.000000 0.000000 
1 1 1   45    0   25 o   8.7990   3.3410   8.7990   3.3410   8.7990   3.3410 0.000000 0.000000 
1 1 1   45    0   26 o   9.0000   3.3790   9.0000   3.3790   9.0000   3.3790 0.000000 0.000000 
1 1 1   45    0   27 o   27.150   1.4750   27.150   1.4750   27.150   1.4750 0.000000 0.000000 
1 1 1   45    0   28 f   32.620   1.2390   32.620   1.2390   32.620   1.2390 0.000000 0.000000 
1 1 1   45    0   29 f   29.620   1.3510   29.620   1.3510   29.620   1.3510 0.000000 0.000000 
1 1 1   45    0   30 o   12.450   3.0320   12.450   3.0320   12.450   3.0320 0.000000 0.000000 
1 1 1   45    0   31 o   32.550   1.5510   32.550   1.5510   32.550   1.5510 0.000000 0.000000 
1 1 1   45    0   32 o   23.440   1.7200   23.440   1.7200   23.440   1.7200 0.000000 0.000000 
1 1 1   45    0   33 o   25.770   1.4590   25.770   1.4590   25.770   1.4590 0.000000 0.000000 
1 1 1   45    0   34 o   15.280   2.5260   15.280   2.5260   15.280   2.5260 0.000000 0.000000 
1 1 1   45    0   35 o   4.8070   2.3470   4.8070   2.3470   4.8070   2.3470 0.000000 0.000000 
1 1 1   45    0   36 o   14.940   2.7770   14.940   2.7770   14.940   2.7770 0.000000 0.000000 
1 1 1   45    0   37 o   29.540   1.4840   29.540   1.4840   29.540   1.4840 0.000000 0.000000 
1 1 1   45    0   38 o   8.1850   3.1870   8.1850   3.1870   8.1850   3.1870 0.000000 0.000000 
1 1 1   45    0   39 o   7.6800   3.0690   7.6800   3.0690   7.6800   3.0690 0.000000 0.000000 
1 1 1   45    0   40 o   14.520   2.6250   14.520   2.6250   14.520   2.6250 0.000000 0.000000 
1 1 1   45    0   41 o   7.0260   2.9920   7.0260   2.9920   7.0260   2.9920 0.000000 0.000000 
1 1 1   45    1    0 o   31.340   1.4510   31.340   1.4510   31.340   1.4510 0.000000 0.000000 
1 1 1   45    1    1 o   27.420   1.1590   28.760   1.5440   26.080   1.7300 2.684000 2.318000 
1 1 1   45    1    2 o   48.490   0.7218   48.940   1.0170   48.050   1.0250 0.8928000 1.444000 
1 1 1   45    1    3 o   31.220   1.0300   31.140   1.4940   31.290   1.4170 -0.1458000 2.059000 
1 1 1   45    1    4 o   72.560   0.5915   73.310   0.8387   71.800   0.8342 1.509000 1.183000 
1 1 1   45    1    5 o   16.100   1.9690   14.980   2.9790   17.220   2.5760 -2.233000 3.939000 
1 1 1   45    1    6 o   42.830   0.7728   44.190   1.0930   41.480   1.0930 2.712000 1.546000 
1 1 1   45    1    7 o   37.010   0.8738   36.540   1.2540   37.480   1.2170 -0.9383000 1.748000 
1 1 1   45    1    8 o   56.330   0.6522   57.290   0.9310   55.360   0.9134 1.924000 1.304000 
1 1 1   45    1    9 o   28.170   1.1280   28.270   1.5970   28.070   1.5920 0.1936000 2.255000 
1 1 1   45    1   10 o   51.840   0.6720   53.100   0.9458   50.590   0.9549 2.501000 1.344000 
1 1 1   45    1   11 o   53.070   0.6685   53.370   0.9589   52.760   0.9318 0.6070000 1.337000 
1 1 1   45    1   12 f   36.180   0.8892   36.870   1.2290   35.480   1.2850 1.385000 1.778000 
1 1 1   45    1   13 o   24.130   1.3600   22.200   1.9580   26.050   1.8890 -3.846000 2.720000 
1 1 1   45    1   14 f   94.580   0.5849   95.110   0.8293   94.050   0.8251 1.059000 1.170000 
1 1 1   45    1   15 o   12.420   2.2930   14.120   3.0630   10.720   3.4120 3.403000 4.585000 
1 1 1   45    1   16 o   34.830   0.8727   35.070   1.2140   34.580   1.2540 0.4899000 1.745000 
1 1 1   45    1   17 o   19.790   1.5190   21.220   1.9660   18.370   2.3150 2.857000 3.037000 
1 1 1   45    1   18 o   68.130   0.5827   68.500   0.8263   67.770   0.8217 0.7286000 1.165000 
1 1 1   45    1   19 o   14.720   2.0490   16.920   2.4690   12.530   3.2710 4.397000 4.098000 
1 1 1   45    1   20 o   49.330   0.6777   49.170   0.9389   49.500   0.9776 -0.3317000 1.355000 
1 1 1   45    1   21 o   25.230   1.1610   24.930   1.6420   25.520   1.6420 -0.5868000 2.322000 
1 1 1   45    1   22 o   11.250   2.2710   9.2790   3.2930   13.220   3.1290 -3.945000 4.543000 
1 1 1   45    1   23 o   41.210   0.7360   42.030   1.0320   40.380   1.0500 1.654000 1.472000 
1 1 1   45    1   24 o   8.9860   2.2640   10.790   3.3480   7.1820   3.0470 3.609000 4.528000 
1 1 1   45    1   25 o   13.810   2.1060   15.600   2.6600   12.020   3.2660 3.575000 4.212000 
1 1 1   45    1   26 o   10.740   2.3110   8.6720   3.3430   12.820   3.1920 -4.143000 4.622000 
1 1 1   45    1   27 o   23.080   1.2380   21.970   1.8110   24.190   1.6890 -2.211000 2.476000 
1 1 1   45    1   28 o   12.940   2.1190   11.880   3.1770   14.010   2.8040 -2.124000 4.237000 
1 1 1   45    1   29 o   11.580   2.1210   8.5980   3.2270   14.570   2.7520 -5.968000 4.241000 
1 1 1   45    1   30 o   6.8760   2.0710   8.4290   3.2690   5.3230   2.5430 3.106000 4.141000 
1 1 1   45    1   31 o   35.500   0.8936   35.210   1.3300   35.780   1.1940 -0.5709000 1.787000 
1 1 1   45    1   32 o   11.450   2.1700   9.1090   3.2580   13.790   2.8680 -4.685000 4.340000 
1 1 1   45    1   33 o   22.170   1.1900   21.880   1.6920   22.460   1.6720 -0.5723000 2.379000 
1 1 1   45    1   34 o   16.230   1.7290   17.980   2.0790   14.480   2.7620 3.504000 3.457000 
1 1 1   45    1   35 o   8.4780   2.1090   5.8940   2.7240   11.060   3.2190 -5.168000 4.217000 
1 1 1   45    1   36 o   4.7410   1.6350   4.9110   2.3700   4.5710   2.2540 0.3405000 3.270000 
1 1 1   45    1   37 o   10.540   2.2740   11.460   3.1430   9.6220   3.2880 1.839000 4.548000 
1 1 1   45    1   38 o   9.2510   2.2480   7.8430   3.1370   10.660   3.2200 -2.816000 4.496000 
1 1 1   45    1   39 o   11.260   2.1890   11.910   3.0050   10.610   3.1840 1.304000 4.379000 
1 1 1   45    1   40 o   13.620   1.9900   11.690   3.1350   15.550   2.4510 -3.864000 3.980000 
1 1 1   45    1   41 o   8.2200   2.1830   6.7770   2.9420   9.6620   3.2260 -2.885000 4.366000 
1 1 1   45    2    0 o   47.280   1.0420   47.280   1.0420   47.280   1.0420 0.000000 0.000000 
1 1 1   45    2    1 o   25.040   1.2710   26.430   1.6940   23.650   1.8940 2.779000 2.541000 
1 1 1   45    2    2 o   16.860   1.8490   15.890   2.7460   17.820   2.4750 -1.930000 3.697000 
1 1 1   45    2    3 o   18.480   1.6960   19.910   2.2330   17.050   2.5540 2.859000 3.392000 
1 1 1   45    2    4 o   36.230   0.9123   35.520   1.3170   36.940   1.2630 -1.419000 1.825000 
1 1 1   45    2    5 o   45.610   0.7426   46.400   1.0350   44.810   1.0650 1.589000 1.485000 
1 1 1   45    2    6 o   23.360   1.3740   23.080   1.9860   23.630   1.9010 -0.5533000 2.749000 
1 1 1   45    2    7 o   39.720   0.8347   40.550   1.1600   38.880   1.2000 1.671000 1.669000 
1 1 1   45    2    8 o   49.000   0.7170   48.520   1.0260   49.480   1.0020 -0.9615000 1.434000 
1 1 1   45    2    9 o   34.400   0.9395   34.370   1.3300   34.440   1.3270 -0.6993000E-01 1.879000 
1 1 1   45    2   10 o   67.000   0.6084   66.510   0.8576   67.480   0.8632 -0.9647000 1.217000 
1 1 1   45    2   11 o   41.490   0.7843   41.980   1.1000   40.990   1.1190 0.9860000 1.569000 
1 1 1   45    2   12 o   45.950   0.7274   45.310   1.0360   46.580   1.0210 -1.275000 1.455000 
1 1 1   45    2   13 o   19.390   1.8060   15.540   2.9070   23.240   2.1440 -7.698000 3.613000 
1 1 1   45    2   14 f   71.970   0.5855   72.220   0.8268   71.710   0.8294 0.5072000 1.171000 
1 1 1   45    2   15 o   11.520   2.3070   9.3490   3.3620   13.680   3.1600 -4.336000 4.614000 
1 1 1   45    2   16 o   68.900   0.5784   69.270   0.8173   68.520   0.8187 0.7527000 1.157000 
1 1 1   45    2   17 o   36.390   0.8636   37.730   1.1930   35.060   1.2490 2.665000 1.727000 
1 1 1   45    2   18 o   73.470   0.5627   73.450   0.8004   73.500   0.7911 -0.5767000E-01 1.125000 
1 1 1   45    2   19 f   11.130   2.2510   8.7000   3.3290   13.570   3.0310 -4.867000 4.502000 
1 1 1   45    2   20 o   33.900   0.8882   34.130   1.2630   33.680   1.2490 0.4514000 1.776000 
1 1 1   45    2   21 o   11.550   2.3050   11.850   3.2220   11.250   3.2980 0.6019000 4.611000 
1 1 1   45    2   22 o   16.900   1.7270   15.620   2.6520   18.180   2.2130 -2.561000 3.454000 
1 1 1   45    2   23 f   34.520   0.8545   35.000   1.1770   34.040   1.2390 0.9580000 1.709000 
1 1 1   45    2   24 f   11.770   2.1160   8.6950   3.2570   14.850   2.7020 -6.158000 4.231000 
1 1 1   45    2   25 o   19.330   1.5120   17.570   2.3430   21.100   1.9140 -3.527000 3.025000 
1 1 1   45    2   26 f   14.810   1.9900   12.440   3.1640   17.170   2.4130 -4.725000 3.980000 
1 1 1   45    2   27 o   14.910   1.9560   14.840   2.7380   14.980   2.7940 -0.1391000 3.912000 
1 1 1   45    2   28 o   10.120   2.3070   11.000   3.2330   9.2410   3.2920 1.761000 4.614000 
1 1 1   45    2   29 o   26.280   1.0390   26.180   1.4530   26.380   1.4870 -0.1982000 2.079000 
1 1 1   45    2   30 o   22.440   1.2480   22.020   1.8220   22.860   1.7060 -0.8449000 2.496000 
1 1 1   45    2   31 o   34.730   0.8454   33.640   1.2170   35.820   1.1740 -2.180000 1.691000 
1 1 1   45    2   32 o   11.090   2.2800   10.730   3.2270   11.450   3.2220 -0.7252000 4.560000 
1 1 1   45    2   33 o   18.910   1.4410   17.550   2.2050   20.270   1.8570 -2.725000 2.883000 
1 1 1   45    2   34 o   10.560   2.2670   10.860   3.1490   10.250   3.2630 0.6114000 4.535000 
1 1 1   45    2   35 o   8.8450   2.2710   9.7720   3.2750   7.9180   3.1460 1.854000 4.541000 
1 1 1   45    2   36 o   7.3690   2.1520   5.9580   2.7090   8.7800   3.3450 -2.823000 4.304000 
1 1 1   45    2   37 o   9.7680   2.4500   10.610   3.4960   8.9220   3.4330 1.691000 4.900000 
1 1 1   45    2   38 o   10.510   2.2690   11.280   3.1640   9.7360   3.2540 1.547000 4.539000 
1 1 1   45    2   39 o   13.970   1.9100   14.240   2.6310   13.700   2.7710 0.5437000 3.821000 
1 1 1   45    2   40 o   15.320   1.8310   12.780   2.9710   17.870   2.1410 -5.097000 3.662000 
1 1 1   45    2   41 o   11.540   2.2550   12.310   3.0760   10.780   3.2970 1.526000 4.509000 
1 1 1   45    3    0 o   12.010   3.4590   12.010   3.4590   12.010   3.4590 0.000000 0.000000 
1 1 1   45    3    1 o   13.830   2.2170   15.780   2.8750   11.880   3.3740 3.904000 4.433000 
1 1 1   45    3    2 o   16.350   1.9070   17.680   2.4850   15.020   2.8940 2.662000 3.815000 
1 1 1   45    3    3 o   26.900   1.1710   26.960   1.6110   26.830   1.6980 0.1370000 2.341000 
1 1 1   45    3    4 o   72.120   0.5950   72.300   0.8380   71.930   0.8448 0.3705000 1.190000 
1 1 1   45    3    5 o   32.280   0.9875   33.300   1.3380   31.270   1.4530 2.029000 1.975000 
1 1 1   45    3    6 o   44.820   0.7610   44.740   1.0760   44.910   1.0760 -0.1786000 1.522000 
1 1 1   45    3    7 o   55.540   0.6589   54.220   0.9322   56.850   0.9315 -2.632000 1.318000 
1 1 1   45    3    8 o   59.910   0.6379   60.040   0.8935   59.770   0.9107 0.2703000 1.276000 
1 1 1   45    3    9 o   48.780   0.7124   48.390   0.9990   49.180   1.0160 -0.7899000 1.425000 
1 1 1   45    3   10 o   39.250   0.8509   39.020   1.1990   39.480   1.2080 -0.4622000 1.702000 
1 1 1   45    3   11 o   34.430   1.2040   36.490   1.7630   32.370   1.6390 4.123000 2.408000 
1 1 1   45    3   12 o   73.220   0.6403   72.710   0.9768   73.730   0.8281 -1.026000 1.281000 
1 1 1   45    3   13 o   19.910   1.5650   19.490   2.2770   20.340   2.1470 -0.8476000 3.129000 
1 1 1   45    3   14 o   58.940   0.6155   59.060   0.8690   58.820   0.8720 0.2440000 1.231000 
1 1 1   45    3   15 o   23.290   1.3040   21.560   1.9410   25.010   1.7430 -3.448000 2.608000 
1 1 1   45    3   16 o   49.740   0.6805   50.200   0.9739   49.290   0.9508 0.9148000 1.361000 
1 1 1   45    3   17 o   34.470   0.8879   34.850   1.2410   34.100   1.2700 0.7501000 1.776000 
1 1 1   45    3   18 o   32.040   0.9588   31.560   1.3880   32.520   1.3230 -0.9571000 1.918000 
1 1 1   45    3   19 o   10.940   2.3430   9.5010   3.4090   12.380   3.2150 -2.878000 4.686000 
1 1 1   45    3   20 o   30.470   1.3240   29.650   2.1270   31.280   1.5760 -1.630000 2.647000 
1 1 1   45    3   21 o   14.960   1.9900   12.750   3.1170   17.170   2.4740 -4.421000 3.979000 
1 1 1   45    3   22 o   8.6680   2.3130   8.5360   3.2710   8.8000   3.2720 -0.2644000 4.627000 
1 1 1   45    3   23 o   11.920   2.1680   14.410   2.7480   9.4350   3.3530 4.973000 4.335000 
1 1 1   45    3   24 o   10.230   2.1270   13.050   2.9400   7.4030   3.0750 5.648000 4.254000 
1 1 1   45    3   25 o   31.200   0.9410   30.880   1.3170   31.510   1.3440 -0.6284000 1.882000 
1 1 1   45    3   26 f   23.180   1.2890   22.080   1.8880   24.280   1.7560 -2.201000 2.578000 
1 1 1   45    3   27 o   20.470   1.3870   19.460   2.0620   21.490   1.8550 -2.033000 2.773000 
1 1 1   45    3   28 o   25.520   1.0900   24.680   1.5880   26.350   1.4930 -1.668000 2.180000 
1 1 1   45    3   29 o   28.650   0.9763   29.330   1.3650   27.970   1.3960 1.355000 1.953000 
1 1 1   45    3   30 o   26.480   1.1440   27.420   1.6630   25.540   1.5720 1.876000 2.288000 
1 1 1   45    3   31 f   24.960   1.1450   22.870   1.7430   27.050   1.4860 -4.181000 2.291000 
1 1 1   45    3   32 o   16.730   1.6790   15.290   2.5610   18.170   2.1710 -2.876000 3.357000 
1 1 1   45    3   33 o   31.300   0.8799   30.990   1.2610   31.600   1.2270 -0.6076000 1.760000 
1 1 1   45    3   34 o   8.9580   2.0980   11.550   3.0750   6.3670   2.8550 5.182000 4.196000 
1 1 1   45    3   35 o   16.570   1.9120   18.520   2.1060   14.610   3.1920 3.915000 3.824000 
1 1 1   45    3   36 o   16.730   1.8320   15.010   2.8610   18.450   2.2900 -3.439000 3.665000 
1 1 1   45    3   37 o   18.150   1.6270   15.900   2.4530   20.400   2.1400 -4.504000 3.255000 
1 1 1   45    3   38 o   7.4670   2.1700   7.3190   3.0490   7.6150   3.0870 -0.2954000 4.340000 
1 1 1   45    3   39 o   18.680   1.4610   20.280   1.8150   17.070   2.2890 3.204000 2.921000 
1 1 1   45    3   40 o   12.280   2.1550   12.640   2.9490   11.920   3.1440 0.7163000 4.310000 
1 1 1   45    3   41 o   5.6020   1.8590   5.8960   2.7180   5.3080   2.5360 0.5874000 3.718000 
1 1 1   45    4    0 o   14.960   2.9770   14.960   2.9770   14.960   2.9770 0.000000 0.000000 
1 1 1   45    4    1 f   37.150   0.8680   36.770   1.2360   37.530   1.2200 -0.7661000 1.736000 
1 1 1   45    4    2 o   24.760   1.2970   26.450   1.7170   23.070   1.9450 3.378000 2.595000 
1 1 1   45    4    3 o   40.830   0.8103   39.890   1.1470   41.780   1.1450 -1.891000 1.621000 
1 1 1   45    4    4 o   54.920   0.6636   55.370   0.9386   54.460   0.9382 0.9044000 1.327000 
1 1 1   45    4    5 f   16.910   1.8470   17.300   2.5230   16.520   2.6970 0.7856000 3.693000 
1 1 1   45    4    6 o   31.690   1.0050   32.690   1.3750   30.690   1.4650 1.993000 2.010000 
1 1 1   45    4    7 o   36.670   0.8879   34.920   1.3050   38.430   1.2040 -3.510000 1.776000 
1 1 1   45    4    8 o   23.150   1.3570   24.250   1.8110   22.040   2.0230 2.208000 2.715000 
1 1 1   45    4    9 o   23.600   1.3260   23.850   1.8290   23.350   1.9200 0.4973000 2.652000 
1 1 1   45    4   10 o   43.190   0.7900   43.450   1.1100   42.930   1.1250 0.5167000 1.580000 
1 1 1   45    4   11 o   16.770   2.0480   19.080   2.6520   14.450   3.1210 4.638000 4.095000 
1 1 1   45    4   12 o   47.490   0.8366   47.250   1.1920   47.730   1.1740 -0.4754000 1.673000 
1 1 1   45    4   13 o   32.900   0.9604   34.010   1.3230   31.790   1.3920 2.225000 1.921000 
1 1 1   45    4   14 o   47.650   0.6978   48.390   0.9752   46.920   0.9982 1.468000 1.396000 
1 1 1   45    4   15 o   37.060   0.8358   37.090   1.1640   37.030   1.2000 0.6162000E-01 1.672000 
1 1 1   45    4   16 o   70.180   0.5891   69.550   0.8343   70.810   0.8321 -1.264000 1.178000 
1 1 1   45    4   17 o   30.310   1.0010   28.890   1.4960   31.740   1.3290 -2.850000 2.001000 
1 1 1   45    4   18 o   11.730   2.3100   9.7790   3.4400   13.680   3.0860 -3.902000 4.621000 
1 1 1   45    4   19 o   14.060   2.2090   11.060   3.6210   17.070   2.5330 -6.009000 4.419000 
1 1 1   45    4   20 o   39.560   0.7870   38.450   1.1130   40.670   1.1130 -2.215000 1.574000 
1 1 1   45    4   21 o   7.5280   2.1530   5.9720   2.7590   9.0840   3.3070 -3.112000 4.307000 
1 1 1   45    4   22 o   17.160   1.7010   18.680   2.1530   15.650   2.6350 3.026000 3.402000 
1 1 1   45    4   23 o   21.130   1.2880   21.030   1.8630   21.240   1.7790 -0.2084000 2.576000 
1 1 1   45    4   24 o   20.280   1.4010   22.790   1.6480   17.770   2.2660 5.012000 2.802000 
1 1 1   45    4   25 o   31.170   0.9640   31.670   1.3330   30.670   1.3920 0.9992000 1.928000 
1 1 1   45    4   26 o   14.680   1.9530   9.1190   3.3130   20.240   2.0690 -11.12000 3.906000 
1 1 1   45    4   27 o   37.280   0.8680   37.000   1.2890   37.560   1.1630 -0.5565000 1.736000 
1 1 1   45    4   28 o   26.200   1.0570   25.810   1.5260   26.590   1.4630 -0.7731000 2.114000 
1 1 1   45    4   29 o   21.670   1.2830   21.360   1.8430   21.970   1.7850 -0.6046000 2.565000 
1 1 1   45    4   30 o   19.380   1.7140   16.270   2.7510   22.480   2.0450 -6.211000 3.427000 
1 1 1   45    4   31 o   20.710   1.3660   21.280   1.8640   20.150   1.9970 1.125000 2.732000 
1 1 1   45    4   32 f   16.280   1.7070   15.440   2.5260   17.120   2.2960 -1.680000 3.413000 
1 1 1   45    4   33 o   31.120   0.8790   31.040   1.2360   31.210   1.2500 -0.1686000 1.758000 
1 1 1   45    4   34 o   7.4830   2.1170   5.7740   2.6780   9.1920   3.2780 -3.418000 4.233000 
1 1 1   45    4   35 o   16.990   1.7710   18.470   2.1220   15.500   2.8360 2.964000 3.542000 
1 1 1   45    4   36 f   21.840   1.3360   19.450   1.9060   24.230   1.8720 -4.779000 2.671000 
1 1 1   45    4   37 o   6.5990   2.0550   6.8510   2.9670   6.3470   2.8440 0.5034000 4.110000 
1 1 1   45    4   38 o   8.5070   2.1980   10.040   3.2330   6.9790   2.9790 3.057000 4.396000 
1 1 1   45    4   39 o   10.570   2.2250   9.3770   3.2110   11.760   3.0810 -2.386000 4.450000 
1 1 1   45    4   40 o   20.980   1.3020   20.920   1.8290   21.040   1.8530 -0.1221000 2.603000 
1 1 1   45    4   41 o   8.7510   2.2830   8.6820   3.2040   8.8190   3.2520 -0.1370000 4.565000 
1 1 1   45    5    0 o   7.6310   3.2310   7.6310   3.2310   7.6310   3.2310 0.000000 0.000000 
1 1 1   45    5    1 o   29.840   1.0700   29.080   1.5730   30.590   1.4520 -1.510000 2.141000 
1 1 1   45    5    2 o   21.610   1.4810   21.130   2.1460   22.100   2.0410 -0.9695000 2.962000 
1 1 1   45    5    3 o   32.470   0.9980   33.260   1.3510   31.680   1.4690 1.574000 1.996000 
1 1 1   45    5    4 o   44.150   0.7650   44.380   1.0810   43.920   1.0830 0.4549000 1.530000 
1 1 1   45    5    5 f   35.770   0.9017   34.960   1.3130   36.580   1.2360 -1.622000 1.803000 
1 1 1   45    5    6 o   29.800   1.0450   29.920   1.4900   29.690   1.4670 0.2265000 2.091000 
1 1 1   45    5    7 f   12.270   2.3700   11.370   3.4970   13.170   3.1990 -1.799000 4.740000 
1 1 1   45    5    8 o   10.960   2.2290   14.280   3.0860   7.6470   3.2160 6.635000 4.457000 
1 1 1   45    5    9 o   35.140   0.9150   35.370   1.3020   34.910   1.2860 0.4532000 1.830000 
1 1 1   45    5   10 o   14.010   2.5020   14.180   3.5250   13.850   3.5510 0.3229000 5.004000 
1 1 1   45    5   11 o   9.1410   2.5470   9.6280   3.6590   8.6540   3.5440 0.9741000 5.094000 
1 1 1   45    5   12 o   61.780   0.7192   62.090   1.0130   61.470   1.0210 0.6155000 1.438000 
1 1 1   45    5   13 o   24.830   1.4640   25.150   2.0090   24.500   2.1310 0.6444000 2.929000 
1 1 1   45    5   14 o   43.280   0.7332   43.560   1.0280   43.000   1.0460 0.5602000 1.466000 
1 1 1   45    5   15 o   31.690   0.9664   31.260   1.3880   32.130   1.3450 -0.8769000 1.933000 
1 1 1   45    5   16 o   68.430   0.5898   67.810   0.8376   69.040   0.8306 -1.230000 1.180000 
1 1 1   45    5   17 o   43.430   0.7511   42.450   1.0880   44.410   1.0360 -1.965000 1.502000 
1 1 1   45    5   18 o   29.150   1.0410   28.820   1.4860   29.490   1.4570 -0.6764000 2.081000 
1 1 1   45    5   19 o   26.580   1.4950   28.720   1.6590   24.450   2.4880 4.268000 2.990000 
1 1 1   45    5   20 o   27.980   1.2530   27.690   1.7990   28.270   1.7440 -0.5881000 2.506000 
1 1 1   45    5   21 o   12.050   2.1560   14.280   2.7110   9.8190   3.3520 4.458000 4.312000 
1 1 1   45    5   22 o   27.480   1.0320   26.630   1.4520   28.330   1.4680 -1.704000 2.065000 
1 1 1   45    5   23 o   11.420   2.1170   14.190   2.6810   8.6590   3.2760 5.530000 4.233000 
1 1 1   45    5   24 f   20.270   1.3760   22.040   1.7600   18.500   2.1160 3.539000 2.753000 
1 1 1   45    5   25 o   15.310   1.9420   15.030   2.7540   15.590   2.7390 -0.5595000 3.884000 
1 1 1   45    5   26 o   24.220   1.2100   22.300   1.7980   26.140   1.6190 -3.843000 2.419000 
1 1 1   45    5   27 o   31.080   0.9273   31.190   1.2800   30.970   1.3430 0.2126000 1.855000 
1 1 1   45    5   28 f   20.390   1.3600   20.080   1.9410   20.700   1.9050 -0.6236000 2.719000 
1 1 1   45    5   29 o   8.2610   2.2650   8.0660   3.1610   8.4570   3.2440 -0.3911000 4.530000 
1 1 1   45    5   30 o   21.690   1.5900   16.540   2.7170   26.840   1.6520 -10.30000 3.179000 
1 1 1   45    5   31 o   17.800   1.7290   20.460   2.2360   15.140   2.6370 5.329000 3.457000 
1 1 1   45    5   32 o   8.7670   2.2500   9.8950   3.2770   7.6390   3.0840 2.256000 4.500000 
1 1 1   45    5   33 o   15.810   1.7030   15.350   2.4830   16.280   2.3330 -0.9333000 3.407000 
1 1 1   45    5   34 o   7.3020   2.1520   7.8340   3.1320   6.7690   2.9530 1.065000 4.304000 
1 1 1   45    5   35 o   19.060   1.8240   23.530   2.1260   14.590   2.9630 8.942000 3.647000 
1 1 1   45    5   36 o   21.440   1.3800   24.140   1.5060   18.740   2.3120 5.403000 2.760000 
1 1 1   45    5   37 o   11.220   2.1710   8.8940   3.2290   13.550   2.9010 -4.657000 4.341000 
1 1 1   45    5   38 o   9.1130   2.1540   6.7770   2.9590   11.450   3.1310 -4.672000 4.309000 
1 1 1   45    5   39 o   9.4330   2.2100   7.9100   3.1010   10.960   3.1500 -3.046000 4.420000 
1 1 1   45    5   40 o   5.7960   1.8900   5.2610   2.5030   6.3300   2.8330 -1.070000 3.780000 
1 1 1   45    5   41 o   13.050   2.3630   10.470   3.6180   15.630   3.0400 -5.163000 4.725000 
1 1 1   45    6    0 o   6.9420   3.0800   6.9420   3.0800   6.9420   3.0800 0.000000 0.000000 
1 1 1   45    6    1 o   9.4350   2.3790   11.520   3.5440   7.3510   3.1760 4.169000 4.758000 
1 1 1   45    6    2 o   23.490   1.3650   23.230   1.9330   23.750   1.9280 -0.5144000 2.730000 
1 1 1   45    6    3 o   25.740   1.2430   25.980   1.7280   25.500   1.7880 0.4841000 2.486000 
1 1 1   45    6    4 o   25.670   1.2610   24.700   1.8650   26.640   1.6960 -1.939000 2.521000 
1 1 1   45    6    5 o   82.170   0.5871   82.020   0.8381   82.310   0.8224 -0.2937000 1.174000 
1 1 1   45    6    6 f   30.410   1.0430   31.940   1.4280   28.880   1.5210 3.058000 2.086000 
1 1 1   45    6    7 o   27.950   1.1420   28.260   1.6280   27.640   1.6030 0.6164000 2.285000 
1 1 1   45    6    8 o   8.7840   2.3690   9.9880   3.4850   7.5800   3.2090 2.408000 4.737000 
1 1 1   45    6    9 o   33.510   1.1360   34.030   1.5720   33.000   1.6400 1.028000 2.272000 
1 1 1   45    6   10 o   15.940   2.0590   18.180   2.4610   13.700   3.3020 4.474000 4.119000 
1 1 1   45    6   11 o   13.920   2.4610   11.520   3.6800   16.330   3.2700 -4.808000 4.923000 
1 1 1   45    6   12 o   59.430   0.6417   59.620   0.9056   59.230   0.9095 0.3903000 1.283000 
1 1 1   45    6   13 o   21.150   1.5930   22.530   2.2720   19.760   2.2340 2.769000 3.186000 
1 1 1   45    6   14 o   43.960   0.7299   44.240   1.0240   43.680   1.0400 0.5603000 1.460000 
1 1 1   45    6   15 o   11.510   2.2800   13.960   3.0630   9.0620   3.3780 4.903000 4.560000 
1 1 1   45    6   16 f   51.140   0.6747   50.420   0.9550   51.860   0.9535 -1.432000 1.349000 
1 1 1   45    6   17 o   43.670   0.7470   44.190   1.0390   43.140   1.0730 1.053000 1.494000 
1 1 1   45    6   18 o   19.320   1.5920   21.040   1.9850   17.590   2.4900 3.456000 3.184000 
1 1 1   45    6   19 o   33.570   1.1760   36.520   1.1370   30.630   2.0580 5.884000 2.351000 
1 1 1   45    6   20 o   9.8640   2.3610   10.280   3.2600   9.4520   3.4170 0.8240000 4.723000 
1 1 1   45    6   21 o   16.110   1.7690   17.010   2.2390   15.210   2.7400 1.802000 3.538000 
1 1 1   45    6   22 o   31.290   0.9251   32.380   1.2410   30.190   1.3730 2.193000 1.850000 
1 1 1   45    6   23 o   7.9890   2.1640   9.7620   3.2680   6.2170   2.8380 3.545000 4.329000 
1 1 1   45    6   24 o   16.270   1.7510   15.900   2.5190   16.640   2.4340 -0.7475000 3.503000 
1 1 1   45    6   25 o   7.1830   2.1690   7.9030   3.2070   6.4640   2.9200 1.439000 4.337000 
1 1 1   45    6   26 o   26.880   1.1840   27.890   1.4040   25.870   1.9060 2.029000 2.367000 
1 1 1   45    6   27 o   19.410   1.5770   15.710   2.5990   23.110   1.7860 -7.406000 3.153000 
1 1 1   45    6   28 o   14.980   1.9140   16.740   2.3780   13.220   2.9990 3.514000 3.828000 
1 1 1   45    6   29 o   7.1660   2.1550   8.3270   3.3140   6.0040   2.7550 2.323000 4.309000 
1 1 1   45    6   30 o   19.890   1.4960   18.740   2.3500   21.030   1.8520 -2.286000 2.992000 
1 1 1   45    6   31 o   22.080   1.2480   22.210   1.7490   21.940   1.7820 0.2680000 2.497000 
1 1 1   45    6   32 o   11.780   2.1140   14.230   2.7000   9.3310   3.2550 4.895000 4.229000 
1 1 1   45    6   33 o   10.710   2.2420   10.180   3.1860   11.250   3.1560 -1.066000 4.484000 
1 1 1   45    6   34 o   9.2370   2.3110   7.0720   2.9900   11.400   3.5240 -4.329000 4.622000 
1 1 1   45    6   35 o   8.2030   2.2520   7.2930   3.1020   9.1140   3.2640 -1.821000 4.503000 
1 1 1   45    6   36 o   8.4980   2.2920   9.8930   3.3840   7.1030   3.0920 2.791000 4.584000 
1 1 1   45    6   37 o   16.360   1.6590   15.290   2.4810   17.430   2.2020 -2.140000 3.317000 
1 1 1   45    6   38 o   10.130   2.2670   10.190   3.2010   10.080   3.2100 0.1073000 4.533000 
1 1 1   45    6   39 o   8.3450   2.2380   8.7510   3.2090   7.9380   3.1190 0.8137000 4.475000 
1 1 1   45    6   40 o   24.760   1.1000   26.250   1.4620   23.260   1.6440 2.997000 2.200000 
1 1 1   45    7    0 o   72.480   0.8524   72.480   0.8524   72.480   0.8524 0.000000 0.000000 
1 1 1   45    7    1 o   15.280   2.1500   16.250   2.8560   14.310   3.2140 1.942000 4.300000 
1 1 1   45    7    2 o   38.140   0.8800   38.160   1.2400   38.120   1.2490 0.3778000E-01 1.760000 
1 1 1   45    7    3 o   42.210   0.7935   41.820   1.1280   42.590   1.1160 -0.7627000 1.587000 
1 1 1   45    7    4 o   21.260   1.5330   21.060   2.1690   21.460   2.1670 -0.3996000 3.067000 
1 1 1   45    7    5 f   64.780   0.6147   65.450   0.8744   64.110   0.8640 1.339000 1.229000 
1 1 1   45    7    6 o   46.520   0.7283   47.060   1.0220   45.980   1.0380 1.075000 1.457000 
1 1 1   45    7    7 o   74.790   0.5892   75.060   0.8386   74.520   0.8279 0.5342000 1.178000 
1 1 1   45    7    8 o   30.400   1.0260   30.970   1.4210   29.840   1.4810 1.129000 2.052000 
1 1 1   45    7    9 o   15.640   2.0410   16.600   2.7340   14.670   3.0310 1.923000 4.082000 
1 1 1   45    7   10 o   24.890   1.4500   24.920   2.0520   24.850   2.0480 0.7700000E-01 2.899000 
1 1 1   45    7   11 o   11.450   2.4220   9.1380   3.5830   13.770   3.2590 -4.631000 4.843000 
1 1 1   45    7   12 o   23.560   1.5630   23.270   2.2530   23.850   2.1670 -0.5817000 3.126000 
1 1 1   45    7   13 o   23.970   1.2780   23.920   1.8150   24.020   1.8000 -0.1006000 2.556000 
1 1 1   45    7   14 o   29.920   0.9928   28.360   1.4810   31.480   1.3220 -3.123000 1.986000 
1 1 1   45    7   15 o   12.120   2.2090   9.4870   3.4080   14.750   2.8110 -5.267000 4.417000 
1 1 1   45    7   16 o   24.840   1.2210   25.050   1.7050   24.620   1.7490 0.4276000 2.443000 
1 1 1   45    7   17 o   37.310   0.8439   38.010   1.1590   36.600   1.2270 1.412000 1.688000 
1 1 1   45    7   18 o   13.150   2.1600   11.240   3.3610   15.060   2.7140 -3.816000 4.320000 
1 1 1   45    7   19 o   19.610   1.4980   19.710   2.0810   19.510   2.1540 0.1932000 2.995000 
1 1 1   45    7   20 o   28.990   0.9862   28.860   1.3950   29.120   1.3940 -0.2620000 1.972000 
1 1 1   45    7   21 o   8.0980   2.2370   6.6730   2.9440   9.5230   3.3680 -2.850000 4.473000 
1 1 1   45    7   22 o   13.410   2.0880   12.080   3.2180   14.730   2.6630 -2.653000 4.177000 
1 1 1   45    7   23 o   15.130   1.8790   16.030   2.4290   14.220   2.8660 1.813000 3.757000 
1 1 1   45    7   24 o   24.110   1.1760   23.480   1.7060   24.750   1.6210 -1.274000 2.353000 
1 1 1   45    7   25 o   11.730   2.3040   11.870   3.2600   11.590   3.2580 0.2764000 4.609000 
1 1 1   45    7   26 o   7.7460   2.2820   7.0000   3.0970   8.4910   3.3520 -1.491000 4.564000 
1 1 1   45    7   27 o   16.240   1.7940   17.330   2.2870   15.160   2.7640 2.169000 3.588000 
1 1 1   45    7   28 o   10.720   2.3100   10.940   3.2200   10.500   3.3120 0.4344000 4.619000 
1 1 1   45    7   29 o   6.2710   1.9800   8.2130   3.3190   4.3290   2.1620 3.885000 3.961000 
1 1 1   45    7   30 o   11.190   2.3310   12.830   3.3200   9.5620   3.2730 3.264000 4.662000 
1 1 1   45    7   31 o   25.940   1.0750   25.970   1.5200   25.910   1.5210 0.5788000E-01 2.150000 
1 1 1   45    7   32 o   18.180   1.5140   18.630   2.0880   17.740   2.1930 0.8868000 3.028000 
1 1 1   45    7   33 o   14.900   1.8580   15.200   2.5610   14.600   2.6910 0.5992000 3.715000 
1 1 1   45    7   34 o   6.7760   2.1010   6.6900   2.9380   6.8620   3.0040 -0.1717000 4.202000 
1 1 1   45    7   35 o   6.8610   2.1630   6.9180   3.0750   6.8040   3.0430 0.1142000 4.326000 
1 1 1   45    7   36 o   7.9100   2.1900   6.9220   2.9270   8.8980   3.2600 -1.976000 4.381000 
1 1 1   45    7   37 o   7.9500   2.2000   7.3950   3.0280   8.5050   3.1910 -1.110000 4.399000 
1 1 1   45    7   38 o   18.760   1.4460   16.790   2.2880   20.740   1.7680 -3.952000 2.891000 
1 1 1   45    7   39 o   9.7110   2.2180   8.1130   3.1360   11.310   3.1370 -3.195000 4.435000 
1 1 1   45    7   40 o   29.050   0.9556   28.750   1.3540   29.350   1.3490 -0.5993000 1.911000 
1 1 1   45    8    0 o   24.100   1.8410   24.100   1.8410   24.100   1.8410 0.000000 0.000000 
1 1 1   45    8    1 o   9.4630   2.4860   8.7460   3.4660   10.180   3.5640 -1.433000 4.972000 
1 1 1   45    8    2 o   35.790   0.9326   35.610   1.3280   35.970   1.3100 -0.3520000 1.865000 
1 1 1   45    8    3 o   25.020   1.3010   26.410   1.6940   23.620   1.9740 2.789000 2.601000 
1 1 1   45    8    4 o   10.410   2.5200   10.290   3.5630   10.530   3.5650 -0.2486000 5.040000 
1 1 1   45    8    5 o   21.940   1.3860   22.880   1.8940   21.010   2.0250 1.876000 2.773000 
1 1 1   45    8    6 o   46.500   0.7517   46.380   1.0810   46.620   1.0440 -0.2344000 1.503000 
1 1 1   45    8    7 o   87.760   0.5864   88.070   0.8347   87.450   0.8240 0.6221000 1.173000 
1 1 1   45    8    8 o   20.010   1.6000   20.280   2.2730   19.750   2.2530 0.5313000 3.200000 
1 1 1   45    8    9 f   31.240   1.1860   31.950   1.6160   30.530   1.7380 1.419000 2.373000 
1 1 1   45    8   10 o   15.580   2.2510   13.440   3.7420   17.730   2.5020 -4.286000 4.502000 
1 1 1   45    8   11 o   66.290   0.6511   65.580   0.8623   66.990   0.9758 -1.413000 1.302000 
1 1 1   45    8   12 o   20.770   1.5230   20.440   2.2190   21.090   2.0870 -0.6514000 3.046000 
1 1 1   45    8   13 o   32.720   0.9554   33.420   1.3370   32.020   1.3650 1.405000 1.911000 
1 1 1   45    8   14 o   24.760   1.1780   25.290   1.6370   24.230   1.6940 1.057000 2.356000 
1 1 1   45    8   15 o   21.530   1.3710   23.890   1.7120   19.170   2.1410 4.722000 2.741000 
1 1 1   45    8   16 o   8.6300   2.3520   7.6090   3.2070   9.6500   3.4410 -2.041000 4.704000 
1 1 1   45    8   17 o   14.930   2.0860   17.650   2.5090   12.210   3.3350 5.438000 4.173000 
1 1 1   45    8   18 o   26.110   1.1170   27.220   1.5310   24.990   1.6250 2.223000 2.233000 
1 1 1   45    8   19 o   6.6280   2.1280   8.4240   3.5090   4.8310   2.4080 3.593000 4.256000 
1 1 1   45    8   20 o   22.810   1.2420   22.520   1.8120   23.100   1.6980 -0.5773000 2.483000 
1 1 1   45    8   21 o   14.460   1.9690   15.120   2.6290   13.800   2.9320 1.323000 3.938000 
1 1 1   45    8   22 o   8.8590   2.0910   6.0810   2.7940   11.640   3.1110 -5.557000 4.181000 
1 1 1   45    8   23 o   6.9730   2.1290   7.2560   3.0720   6.6900   2.9500 0.5656000 4.259000 
1 1 1   45    8   24 o   6.6730   2.0010   8.2870   3.1630   5.0580   2.4520 3.230000 4.002000 
1 1 1   45    8   25 o   10.290   2.2650   7.9200   3.2230   12.670   3.1830 -4.747000 4.529000 
1 1 1   45    8   26 o   11.700   2.1250   7.9690   3.1990   15.430   2.7960 -7.463000 4.249000 
1 1 1   45    8   27 f   23.090   1.2460   23.650   1.7180   22.540   1.8060 1.106000 2.493000 
1 1 1   45    8   28 o   17.560   1.5740   16.350   2.3020   18.780   2.1460 -2.429000 3.147000 
1 1 1   45    8   29 o   9.8890   2.2100   7.3720   3.1450   12.410   3.1060 -5.034000 4.420000 
1 1 1   45    8   30 o   4.9070   1.6860   4.9270   2.3920   4.8870   2.3770 0.3967000E-01 3.372000 
1 1 1   45    8   31 o   25.310   1.1050   26.630   1.4480   23.990   1.6700 2.642000 2.210000 
1 1 1   45    8   32 o   12.520   2.1110   11.570   3.1180   13.470   2.8480 -1.901000 4.223000 
1 1 1   45    8   33 o   17.740   1.5920   19.740   1.9260   15.740   2.5350 3.998000 3.184000 
1 1 1   45    8   34 o   22.280   1.4660   22.150   2.0190   22.400   2.1260 -0.2521000 2.932000 
1 1 1   45    8   35 o   11.460   2.2210   14.260   3.0340   8.6550   3.2440 5.608000 4.442000 
1 1 1   45    8   36 o   11.400   2.3460   13.530   3.0800   9.2740   3.5390 4.261000 4.692000 
1 1 1   45    8   37 o   9.0080   2.2790   8.8340   3.2060   9.1830   3.2390 -0.3492000 4.558000 
1 1 1   45    8   38 o   12.260   2.1010   11.960   3.0160   12.570   2.9250 -0.6032000 4.202000 
1 1 1   45    8   39 o   7.8940   2.1560   8.2410   3.1320   7.5470   2.9640 0.6942000 4.312000 
1 1 1   45    8   40 o   13.760   1.9490   14.090   2.7840   13.420   2.7290 0.6748000 3.898000 
1 1 1   45    9    0 o   17.560   2.6080   17.560   2.6080   17.560   2.6080 0.000000 0.000000 
1 1 1   45    9    1 o   30.730   1.0480   30.750   1.4950   30.710   1.4700 0.3743000E-01 2.097000 
1 1 1   45    9    2 o   33.250   0.9839   33.350   1.3650   33.150   1.4170 0.2011000 1.968000 
1 1 1   45    9    3 o   34.590   0.9576   34.180   1.3580   35.000   1.3510 -0.8173000 1.915000 
1 1 1   45    9    4 o   19.090   1.7220   17.650   2.6840   20.530   2.1580 -2.882000 3.444000 
1 1 1   45    9    5 o   6.2620   2.0410   7.1670   3.1410   5.3580   2.6080 1.809000 4.082000 
1 1 1   45    9    6 o   39.250   0.8597   39.860   1.2410   38.630   1.1900 1.223000 1.719000 
1 1 1   45    9    7 o   56.050   0.6518   55.910   0.9333   56.190   0.9101 -0.2793000 1.304000 
1 1 1   45    9    8 o   32.430   1.0020   32.150   1.4510   32.710   1.3830 -0.5606000 2.005000 
1 1 1   45    9    9 o   31.380   1.0030   31.840   1.4110   30.920   1.4250 0.9213000 2.006000 
1 1 1   45    9   10 o   23.320   1.5800   25.620   2.0450   21.010   2.4080 4.616000 3.159000 
1 1 1   45    9   11 o   93.790   0.5901   93.620   0.8315   93.950   0.8374 -0.3371000 1.180000 
1 1 1   45    9   12 o   40.590   0.8052   40.570   1.1200   40.620   1.1570 -0.5266000E-01 1.610000 
1 1 1   45    9   13 o   47.820   0.7087   47.110   1.0110   48.540   0.9933 -1.423000 1.417000 
1 1 1   45    9   14 o   23.410   1.2780   22.230   1.9260   24.580   1.6790 -2.358000 2.555000 
1 1 1   45    9   15 o   46.900   0.7012   47.000   0.9825   46.810   1.0010 0.1959000 1.402000 
1 1 1   45    9   16 o   28.370   1.0760   28.870   1.4740   27.870   1.5670 1.000000 2.152000 
1 1 1   45    9   17 o   33.050   1.0090   31.050   1.5840   35.040   1.2490 -3.983000 2.017000 
1 1 1   45    9   18 o   6.5510   2.0550   5.2820   2.5460   7.8190   3.2260 -2.537000 4.110000 
1 1 1   45    9   19 o   29.580   1.0080   30.530   1.3920   28.630   1.4570 1.906000 2.015000 
1 1 1   45    9   20 o   10.540   2.2920   10.030   3.2530   11.050   3.2300 -1.020000 4.584000 
1 1 1   45    9   21 o   18.970   1.5020   20.360   1.9840   17.580   2.2560 2.783000 3.004000 
1 1 1   45    9   22 o   12.100   2.0090   15.560   2.4370   8.6400   3.1940 6.922000 4.018000 
1 1 1   45    9   23 o   14.970   1.8670   16.010   2.3680   13.930   2.8870 2.082000 3.733000 
1 1 1   45    9   24 o   8.8540   2.2130   6.7390   2.9560   10.970   3.2950 -4.230000 4.426000 
1 1 1   45    9   25 o   17.030   1.9300   19.520   2.1160   14.550   3.2280 4.965000 3.860000 
1 1 1   45    9   26 o   33.990   0.8699   34.540   1.1870   33.440   1.2720 1.095000 1.740000 
1 1 1   45    9   27 o   31.210   0.9253   30.750   1.3210   31.670   1.2960 -0.9288000 1.851000 
1 1 1   45    9   28 o   16.500   1.7670   15.220   2.6780   17.790   2.3080 -2.574000 3.535000 
1 1 1   45    9   29 o   10.610   2.1600   7.8920   3.1630   13.340   2.9420 -5.444000 4.320000 
1 1 1   45    9   30 o   6.5990   1.9630   4.5720   2.2530   8.6250   3.2160 -4.053000 3.927000 
1 1 1   45    9   31 o   24.380   1.1340   23.550   1.6470   25.210   1.5600 -1.662000 2.269000 
1 1 1   45    9   32 o   16.050   1.7790   14.130   2.8440   17.970   2.1380 -3.840000 3.558000 
1 1 1   45    9   33 o   10.190   2.3350   9.5570   3.3160   10.820   3.2880 -1.260000 4.670000 
1 1 1   45    9   34 o   33.940   1.0640   33.250   1.4830   34.640   1.5270 -1.393000 2.129000 
1 1 1   45    9   35 o   21.470   1.3020   20.170   1.9470   22.760   1.7290 -2.591000 2.604000 
1 1 1   45    9   36 o   6.3210   2.0020   6.2180   2.7820   6.4240   2.8800 -0.2065000 4.004000 
1 1 1   45    9   37 o   22.340   1.1570   24.160   1.5570   20.510   1.7120 3.657000 2.314000 
1 1 1   45    9   38 o   14.610   1.7770   12.630   2.8720   16.600   2.0930 -3.967000 3.554000 
1 1 1   45    9   39 o   11.090   2.3160   10.520   3.2230   11.650   3.3260 -1.134000 4.632000 
1 1 1   45    9   40 o   12.590   2.1910   14.150   2.7090   11.020   3.4450 3.132000 4.383000 
1 1 1   45   10    0 o   39.660   1.2480   39.660   1.2480   39.660   1.2480 0.000000 0.000000 
1 1 1   45   10    1 o   47.560   0.7435   47.510   1.0620   47.610   1.0410 -0.1049000 1.487000 
1 1 1   45   10    2 o   7.4420   2.2640   7.2760   3.1620   7.6080   3.2400 -0.3317000 4.527000 
1 1 1   45   10    3 o   62.050   0.6393   62.550   0.8929   61.560   0.9151 0.9959000 1.279000 
1 1 1   45   10    4 o   36.910   0.9027   38.640   1.2550   35.170   1.2980 3.475000 1.805000 
1 1 1   45   10    5 o   28.900   1.1090   28.190   1.5650   29.600   1.5730 -1.406000 2.219000 
1 1 1   45   10    6 o   34.040   1.0310   34.590   1.5650   33.490   1.3420 1.101000 2.062000 
1 1 1   45   10    7 o   40.230   0.8324   39.470   1.1610   40.990   1.1940 -1.527000 1.665000 
1 1 1   45   10    8 o   39.640   0.8455   40.070   1.2030   39.200   1.1880 0.8687000 1.691000 
1 1 1   45   10    9 o   9.5100   2.4560   10.110   3.4730   8.9110   3.4730 1.198000 4.911000 
1 1 1   45   10   10 o   13.370   2.2760   15.290   2.9950   11.450   3.4280 3.835000 4.552000 
1 1 1   45   10   11 o   57.700   0.6558   57.640   0.9292   57.760   0.9257 -0.1210000 1.312000 
1 1 1   45   10   12 o   26.240   1.1680   25.600   1.6380   26.890   1.6660 -1.291000 2.336000 
1 1 1   45   10   13 o   29.510   1.0320   29.660   1.4430   29.360   1.4750 0.2970000 2.063000 
1 1 1   45   10   14 o   41.540   0.7635   41.040   1.1380   42.040   1.0180 -1.004000 1.527000 
1 1 1   45   10   15 o   40.260   0.8244   40.630   1.1680   39.890   1.1640 0.7411000 1.649000 
1 1 1   45   10   16 o   50.210   0.7930   48.840   1.1320   51.580   1.1110 -2.739000 1.586000 
1 1 1   45   10   17 o   27.830   1.0410   27.660   1.4530   28.010   1.4900 -0.3529000 2.082000 
1 1 1   45   10   18 o   14.490   2.0490   11.990   3.2600   16.990   2.4820 -4.992000 4.097000 
1 1 1   45   10   19 o   25.000   1.1510   26.540   1.4820   23.460   1.7610 3.083000 2.302000 
1 1 1   45   10   20 o   12.490   2.1650   12.540   3.0640   12.440   3.0590 0.1009000 4.330000 
1 1 1   45   10   21 o   13.590   2.0380   13.100   2.9180   14.090   2.8470 -0.9886000 4.077000 
1 1 1   45   10   22 o   17.300   1.5380   18.230   2.0700   16.380   2.2750 1.844000 3.076000 
1 1 1   45   10   23 o   9.3610   2.3090   8.5520   3.2270   10.170   3.3040 -1.619000 4.619000 
1 1 1   45   10   24 o   15.850   1.8180   16.870   2.4120   14.820   2.7210 2.051000 3.636000 
1 1 1   45   10   25 f   24.030   1.2240   24.410   1.7370   23.660   1.7250 0.7430000 2.448000 
1 1 1   45   10   26 o   33.660   0.8722   33.040   1.2580   34.290   1.2090 -1.246000 1.744000 
1 1 1   45   10   27 o   20.560   1.2990   20.170   1.8080   20.950   1.8660 -0.7745000 2.598000 
1 1 1   45   10   28 o   38.970   0.7685   37.820   1.1090   40.120   1.0640 -2.295000 1.537000 
1 1 1   45   10   29 f   12.910   2.0780   10.580   3.2430   15.250   2.5970 -4.675000 4.155000 
1 1 1   45   10   30 f   14.330   1.8970   17.350   2.1370   11.310   3.1360 6.045000 3.795000 
1 1 1   45   10   31 o   19.040   1.4350   19.910   1.8990   18.160   2.1510 1.750000 2.869000 
1 1 1   45   10   32 f   25.080   1.0950   26.460   1.4750   23.700   1.6200 2.766000 2.191000 
1 1 1   45   10   33 o   14.680   1.9390   13.510   2.9650   15.840   2.5010 -2.329000 3.879000 
1 1 1   45   10   34 o   27.610   1.1400   28.390   1.6720   26.820   1.5510 1.576000 2.281000 
1 1 1   45   10   35 o   21.110   1.2450   21.310   1.7750   20.910   1.7460 0.4042000 2.490000 
1 1 1   45   10   36 o   19.060   1.3520   18.920   1.9150   19.210   1.9090 -0.2941000 2.705000 
1 1 1   45   10   37 o   30.320   0.9303   30.690   1.2780   29.940   1.3520 0.7506000 1.861000 
1 1 1   45   10   38 o   11.890   2.1850   13.050   2.8780   10.740   3.2880 2.305000 4.369000 
1 1 1   45   10   39 o   16.770   1.7250   17.860   2.1480   15.670   2.7010 2.197000 3.451000 
1 1 1   45   11    0 o   48.770   1.0780   48.770   1.0780   48.770   1.0780 0.000000 0.000000 
1 1 1   45   11    1 o   20.870   1.5730   21.860   2.1130   19.870   2.3290 1.991000 3.145000 
1 1 1   45   11    2 o   41.350   0.9051   41.810   1.1400   40.890   1.4060 0.9261000 1.810000 
1 1 1   45   11    3 o   41.020   0.9722   43.950   1.2790   38.100   1.4650 5.851000 1.944000 
1 1 1   45   11    4 o   43.910   0.8221   44.990   1.0450   42.830   1.2690 2.166000 1.644000 
1 1 1   45   11    5 o   51.940   0.6926   51.040   0.9817   52.850   0.9774 -1.817000 1.385000 
1 1 1   45   11    6 o   11.910   2.2940   9.1850   3.4750   14.630   2.9970 -5.442000 4.589000 
1 1 1   45   11    7 o   23.330   1.3660   22.700   1.9450   23.960   1.9180 -1.257000 2.732000 
1 1 1   45   11    8 o   79.200   0.5871   79.570   0.8319   78.830   0.8288 0.7459000 1.174000 
1 1 1   45   11    9 o   11.640   2.4600   10.800   3.4810   12.490   3.4780 -1.687000 4.920000 
1 1 1   45   11   10 o   35.000   0.9035   34.440   1.2680   35.570   1.2880 -1.132000 1.807000 
1 1 1   45   11   11 o   11.200   2.2910   8.6770   3.3930   13.730   3.0800 -5.049000 4.582000 
1 1 1   45   11   12 o   20.930   1.4370   22.000   1.9440   19.860   2.1170 2.135000 2.874000 
1 1 1   45   11   13 o   9.6800   2.3380   11.270   3.3700   8.0920   3.2420 3.176000 4.676000 
1 1 1   45   11   14 o   63.100   0.6120   62.470   0.8783   63.730   0.8525 -1.259000 1.224000 
1 1 1   45   11   15 o   12.600   2.3070   13.590   3.2160   11.610   3.3080 1.982000 4.614000 
1 1 1   45   11   16 o   24.580   1.2200   25.630   1.6600   23.520   1.7890 2.118000 2.441000 
1 1 1   45   11   17 o   32.200   0.9252   31.090   1.3790   33.300   1.2340 -2.205000 1.850000 
1 1 1   45   11   18 o   14.810   1.9460   16.210   2.4280   13.400   3.0400 2.806000 3.891000 
1 1 1   45   11   19 o   15.010   1.8310   15.440   2.3840   14.580   2.7780 0.8687000 3.661000 
1 1 1   45   11   20 f   12.580   2.1550   14.020   2.7490   11.140   3.3200 2.877000 4.311000 
1 1 1   45   11   21 o   23.390   1.1560   23.880   1.5630   22.900   1.7030 0.9833000 2.311000 
1 1 1   45   11   22 o   29.680   0.9503   28.910   1.4010   30.450   1.2840 -1.544000 1.901000 
1 1 1   45   11   23 o   7.9560   2.1690   9.4950   3.2800   6.4180   2.8400 3.077000 4.339000 
1 1 1   45   11   24 o   11.160   2.3370   9.4110   3.2870   12.910   3.3220 -3.495000 4.674000 
1 1 1   45   11   25 o   24.400   1.0940   24.280   1.5810   24.520   1.5120 -0.2440000 2.188000 
1 1 1   45   11   26 o   28.470   0.9818   28.240   1.3810   28.700   1.3960 -0.4691000 1.964000 
1 1 1   45   11   27 o   8.4910   2.2630   7.5500   3.1310   9.4320   3.2690 -1.882000 4.527000 
1 1 1   45   11   28 o   29.100   0.9331   27.340   1.3820   30.870   1.2540 -3.535000 1.866000 
1 1 1   45   11   29 o   11.520   2.2070   10.840   3.1590   12.200   3.0830 -1.356000 4.414000 
1 1 1   45   11   30 o   7.9400   2.1950   6.7840   2.9440   9.0950   3.2560 -2.311000 4.390000 
1 1 1   45   11   31 o   5.7050   1.8560   6.6790   2.9190   4.7310   2.2940 1.948000 3.713000 
1 1 1   45   11   32 o   8.6860   2.2130   8.2370   3.1550   9.1350   3.1050 -0.8984000 4.426000 
1 1 1   45   11   33 o   24.760   1.3140   21.520   2.1770   28.010   1.4730 -6.489000 2.628000 
1 1 1   45   11   34 o   18.020   1.7230   17.820   2.6160   18.220   2.2440 -0.4045000 3.447000 
1 1 1   45   11   35 o   8.4320   2.1500   6.0560   2.7800   10.810   3.2810 -4.751000 4.301000 
1 1 1   45   11   36 f   20.640   1.3570   20.360   1.8590   20.910   1.9760 -0.5427000 2.713000 
1 1 1   45   11   37 o   28.610   0.9776   28.420   1.3740   28.800   1.3910 -0.3783000 1.955000 
1 1 1   45   11   38 o   15.250   1.8340   16.470   2.2960   14.030   2.8610 2.440000 3.668000 
1 1 1   45   11   39 o   9.3310   2.3360   8.4560   3.2170   10.210   3.3880 -1.751000 4.672000 
1 1 1   45   12    0 o   60.920   0.8902   60.920   0.8902   60.920   0.8902 0.000000 0.000000 
1 1 1   45   12    1 o   54.820   0.6823   54.230   0.9494   55.400   0.9802 -1.167000 1.365000 
1 1 1   45   12    2 o   28.300   1.1880   28.590   1.6760   28.010   1.6850 0.5778000 2.377000 
1 1 1   45   12    3 o   7.2650   2.2660   6.5760   3.1230   7.9530   3.2840 -1.377000 4.532000 
1 1 1   45   12    4 o   38.620   0.8522   39.360   1.1790   37.870   1.2310 1.480000 1.704000 
1 1 1   45   12    5 o   42.000   0.7763   42.950   1.0850   41.040   1.1110 1.903000 1.553000 
1 1 1   45   12    6 o   18.990   1.6060   19.490   2.1850   18.480   2.3550 1.017000 3.212000 
1 1 1   45   12    7 o   8.9100   2.3780   7.4910   3.2020   10.330   3.5160 -2.838000 4.755000 
1 1 1   45   12    8 o   48.550   0.7045   48.570   0.9737   48.530   1.0180 0.4239000E-01 1.409000 
1 1 1   45   12    9 o   23.650   1.2870   23.360   1.8940   23.930   1.7430 -0.5703000 2.574000 
1 1 1   45   12   10 f   48.080   0.6983   47.830   0.9916   48.340   0.9834 -0.5040000 1.397000 
1 1 1   45   12   11 o   11.150   2.3090   9.5830   3.4320   12.720   3.0910 -3.137000 4.619000 
1 1 1   45   12   12 o   19.680   1.5820   18.330   2.4360   21.020   2.0190 -2.695000 3.165000 
1 1 1   45   12   13 o   20.140   1.5400   21.140   2.0010   19.130   2.3420 2.012000 3.080000 
1 1 1   45   12   14 o   77.780   0.5802   78.360   0.8111   77.200   0.8300 1.152000 1.160000 
1 1 1   45   12   15 o   33.440   1.5540   33.440   1.5540  ?   ?       ?      ? 
1 1 1   45   12   16 o   10.630   2.4380   9.9580   3.4810   11.290   3.4140 -1.334000 4.876000 
1 1 1   45   12   17 o   23.170   1.2900   23.020   1.8440   23.320   1.8030 -0.2997000 2.579000 
1 1 1   45   12   18 o   18.500   1.5380   19.050   2.0760   17.950   2.2680 1.101000 3.075000 
1 1 1   45   12   19 o   22.270   1.2380   22.180   1.7840   22.360   1.7170 -0.1731000 2.477000 
1 1 1   45   12   20 o   8.4760   2.2200   6.7260   2.9220   10.230   3.3440 -3.501000 4.440000 
1 1 1   45   12   21 o   14.060   1.9750   15.020   2.6310   13.110   2.9460 1.917000 3.949000 
1 1 1   45   12   22 o   41.470   0.7626   41.790   1.1370   41.150   1.0170 0.6329000 1.525000 
1 1 1   45   12   23 o   20.500   1.3410   17.870   2.1460   23.130   1.6090 -5.259000 2.682000 
1 1 1   45   12   24 o   27.590   1.0140   27.440   1.4670   27.740   1.3990 -0.2985000 2.027000 
1 1 1   45   12   25 o   9.3490   2.2890   8.5290   3.2250   10.170   3.2510 -1.640000 4.579000 
1 1 1   45   12   26 o   8.6390   2.2150   9.5380   3.1430   7.7400   3.1220 1.798000 4.430000 
1 1 1   45   12   27 o   9.4960   2.2500   7.8500   3.1540   11.140   3.2110 -3.293000 4.501000 
1 1 1   45   12   28 o   29.570   1.0330   26.840   1.6400   32.310   1.2560 -5.470000 2.066000 
1 1 1   45   12   29 o   18.940   1.3320   20.760   1.7570   17.110   2.0020 3.650000 2.664000 
1 1 1   45   12   30 o   10.270   2.2510   10.640   3.3190   9.8910   3.0420 0.7489000 4.502000 
1 1 1   45   12   31 o   10.690   2.3160   9.7850   3.3070   11.590   3.2420 -1.803000 4.631000 
1 1 1   45   12   32 o   14.230   1.9970   14.620   2.7150   13.840   2.9300 0.7739000 3.995000 
1 1 1   45   12   33 o   18.590   1.8200   14.570   3.1640   22.610   1.7990 -8.040000 3.640000 
1 1 1   45   12   34 f   8.4310   2.0880   11.140   3.1960   5.7260   2.6890 5.412000 4.177000 
1 1 1   45   12   35 f   6.3920   2.0180   5.9800   2.7350   6.8050   2.9690 -0.8259000 4.037000 
1 1 1   45   12   36 o   32.950   0.8807   35.060   1.1160   30.830   1.3630 4.231000 1.761000 
1 1 1   45   12   37 o   22.240   1.2420   23.940   1.5610   20.540   1.9320 3.404000 2.484000 
1 1 1   45   12   38 f   10.780   2.2710   10.640   3.1440   10.920   3.2780 -0.2863000 4.542000 
1 1 1   45   12   39 o   14.190   2.2600   13.440   3.5240   14.940   2.8290 -1.498000 4.519000 
1 1 1   45   13    0 o   37.650   1.2670   37.650   1.2670   37.650   1.2670 0.000000 0.000000 
1 1 1   45   13    1 o   48.810   0.7230   48.710   1.0280   48.900   1.0170 -0.1915000 1.446000 
1 1 1   45   13    2 o   9.2210   2.3900   10.720   3.4810   7.7210   3.2750 2.999000 4.779000 
1 1 1   45   13    3 o   27.210   1.1750   28.790   1.5070   25.630   1.8050 3.156000 2.351000 
1 1 1   45   13    4 o   37.500   0.9078   37.040   1.2930   37.960   1.2750 -0.9212000 1.816000 
1 1 1   45   13    5 o   12.200   2.4280   12.400   3.4170   11.990   3.4520 0.4132000 4.857000 
1 1 1   45   13    6 o   33.460   0.9725   33.950   1.3770   32.970   1.3740 0.9823000 1.945000 
1 1 1   45   13    7 o   21.660   1.4120   22.020   1.9930   21.290   2.0000 0.7319000 2.823000 
1 1 1   45   13    8 o   68.280   0.6008   67.270   0.8470   69.280   0.8524 -2.013000 1.202000 
1 1 1   45   13    9 o   20.770   1.4620   20.740   2.0500   20.810   2.0860 -0.7370000E-01 2.924000 
1 1 1   45   13   10 o   43.330   0.7777   44.270   1.0600   42.400   1.1380 1.866000 1.555000 
1 1 1   45   13   11 o   9.4100   2.3950   10.480   3.4150   8.3380   3.3590 2.143000 4.790000 
1 1 1   45   13   12 o   46.460   0.7247   46.980   1.0210   45.940   1.0280 1.045000 1.449000 
1 1 1   45   13   13 o   46.390   0.8288   45.670   1.1510   47.110   1.1930 -1.446000 1.658000 
1 1 1   45   13   14 o   60.390   0.6126   60.540   0.8556   60.240   0.8771 0.3050000 1.225000 
1 1 1   45   13   15 o   33.610   0.9481   32.540   1.3110   34.690   1.3700 -2.149000 1.896000 
1 1 1   45   13   16 o   9.9490   2.3750   9.1400   3.3190   10.760   3.3980 -1.619000 4.751000 
1 1 1   45   13   17 o   14.750   1.9250   14.480   2.8060   15.020   2.6370 -0.5413000 3.851000 
1 1 1   45   13   18 o   14.330   1.9530   16.760   2.4610   11.890   3.0330 4.867000 3.906000 
1 1 1   45   13   19 o   24.120   1.1860   24.400   1.6510   23.840   1.7040 0.5654000 2.373000 
1 1 1   45   13   20 o   28.640   0.9793   28.090   1.3640   29.200   1.4050 -1.111000 1.959000 
1 1 1   45   13   21 o   15.030   1.9520   18.100   2.2160   11.960   3.2150 6.146000 3.904000 
1 1 1   45   13   22 o   16.900   1.6490   15.940   2.5410   17.860   2.1000 -1.921000 3.297000 
1 1 1   45   13   23 o   34.860   0.8042   34.510   1.1670   35.220   1.1070 -0.7104000 1.608000 
1 1 1   45   13   24 o   29.860   0.9158   30.060   1.2720   29.670   1.3180 0.3952000 1.832000 
1 1 1   45   13   25 o   19.920   1.2950   20.500   1.8820   19.330   1.7780 1.173000 2.589000 
1 1 1   45   13   26 o   16.960   1.5840   14.040   2.6670   19.880   1.7080 -5.845000 3.167000 
1 1 1   45   13   27 o   14.940   1.9370   15.750   2.3190   14.140   3.1040 1.604000 3.875000 
1 1 1   45   13   28 o   16.540   1.8270   13.250   2.8920   19.830   2.2320 -6.582000 3.653000 
1 1 1   45   13   29 o   21.210   1.3080   23.150   1.6350   19.270   2.0420 3.885000 2.616000 
1 1 1   45   13   30 f   28.020   1.0000   28.110   1.3940   27.940   1.4360 0.1758000 2.001000 
1 1 1   45   13   31 o   9.3770   2.3040   10.180   3.2350   8.5780   3.2800 1.598000 4.607000 
1 1 1   45   13   32 o   31.130   0.9875   30.260   1.4670   32.010   1.3230 -1.751000 1.975000 
1 1 1   45   13   33 o   10.100   2.1160   14.780   3.3220   5.4250   2.6220 9.353000 4.232000 
1 1 1   45   13   34 o   19.250   1.5240   18.190   2.0850   20.310   2.2220 -2.114000 3.047000 
1 1 1   45   13   35 o   9.1600   2.2750   9.6490   3.1840   8.6700   3.2490 0.9792000 4.549000 
1 1 1   45   13   36 o   30.160   1.0850   29.260   1.7140   31.060   1.3320 -1.800000 2.171000 
1 1 1   45   13   37 o   21.070   1.5090   22.310   2.2590   19.830   2.0020 2.483000 3.019000 
1 1 1   45   13   38 o   19.600   1.6290   21.260   2.3600   17.930   2.2470 3.329000 3.259000 
1 1 1   45   14    0 o   62.500   0.8912   62.500   0.8912   62.500   0.8912 0.000000 0.000000 
1 1 1   45   14    1 o   10.580   2.4280   8.6420   3.4260   12.520   3.4420 -3.879000 4.856000 
1 1 1   45   14    2 o   14.470   2.1740   12.160   3.4320   16.780   2.6690 -4.626000 4.348000 
1 1 1   45   14    3 o   57.680   0.6433   58.340   0.9081   57.010   0.9115 1.329000 1.287000 
1 1 1   45   14    4 o   19.660   1.5500   20.360   2.0630   18.960   2.3150 1.401000 3.101000 
1 1 1   45   14    5 o   37.470   0.8767   37.040   1.2340   37.900   1.2460 -0.8651000 1.753000 
1 1 1   45   14    6 o   41.050   0.7869   40.130   1.1350   41.970   1.0910 -1.843000 1.574000 
1 1 1   45   14    7 o   40.490   0.8154   40.230   1.1420   40.760   1.1640 -0.5348000 1.631000 
1 1 1   45   14    8 o   62.200   0.6074   62.400   0.8388   61.990   0.8786 0.4126000 1.215000 
1 1 1   45   14    9 f   30.660   1.0310   30.480   1.4260   30.850   1.4880 -0.3748000 2.061000 
1 1 1   45   14   10 o   31.750   0.9675   32.400   1.3110   31.100   1.4230 1.301000 1.935000 
1 1 1   45   14   11 o   28.440   1.1100   28.430   1.5380   28.460   1.6000 -0.2685000E-01 2.219000 
1 1 1   45   14   12 o   53.090   0.8190   52.190   1.2640   53.990   1.0410 -1.803000 1.638000 
1 1 1   45   14   13 o   33.090   0.9872   33.070   1.4950   33.110   1.2900 -0.3890000E-01 1.974000 
1 1 1   45   14   14 o   27.950   1.0620   26.550   1.5760   29.340   1.4230 -2.794000 2.123000 
1 1 1   45   14   15 o   10.670   2.3870   11.390   3.2820   9.9540   3.4670 1.435000 4.774000 
1 1 1   45   14   16 o   45.470   0.7020   45.170   0.9892   45.770   0.9964 -0.6065000 1.404000 
1 1 1   45   14   17 o   35.250   0.8202   35.900   1.1610   34.600   1.1590 1.303000 1.640000 
1 1 1   45   14   18 o   8.6930   2.3020   8.9170   3.2700   8.4680   3.2390 0.4486000 4.603000 
1 1 1   45   14   19 o   9.6260   2.3040   8.6520   3.1830   10.600   3.3310 -1.948000 4.607000 
1 1 1   45   14   20 o   29.740   0.9597   29.610   1.3540   29.870   1.3610 -0.2621000 1.919000 
1 1 1   45   14   21 o   5.6130   1.8550   5.5870   2.6180   5.6400   2.6280 -0.5395000E-01 3.709000 
1 1 1   45   14   22 o   17.740   1.5110   16.640   2.4140   18.830   1.8180 -2.190000 3.022000 
1 1 1   45   14   23 o   15.420   1.8250   13.340   2.8480   17.500   2.2810 -4.159000 3.649000 
1 1 1   45   14   24 o   20.090   1.3700   20.490   1.8260   19.690   2.0430 0.7985000 2.740000 
1 1 1   45   14   25 o   28.830   0.9514   31.370   1.2040   26.300   1.4730 5.065000 1.903000 
1 1 1   45   14   26 o   36.960   0.7837   36.590   1.1050   37.330   1.1120 -0.7334000 1.567000 
1 1 1   45   14   27 o   17.210   1.6780   19.240   2.0510   15.190   2.6550 4.046000 3.355000 
1 1 1   45   14   28 o   7.9260   2.2100   8.4520   3.1680   7.4000   3.0820 1.051000 4.420000 
1 1 1   45   14   29 o   23.820   1.1170   24.030   1.5560   23.600   1.6020 0.4268000 2.233000 
1 1 1   45   14   30 o   31.120   0.9248   30.590   1.2740   31.650   1.3410 -1.059000 1.850000 
1 1 1   45   14   31 o   12.940   2.0860   11.080   3.0720   14.800   2.8220 -3.720000 4.171000 
1 1 1   45   14   32 o   18.500   1.8600   15.770   3.1770   21.230   1.9360 -5.458000 3.720000 
1 1 1   45   14   33 o   10.160   2.3070   8.0340   3.4100   12.280   3.1080 -4.246000 4.614000 
1 1 1   45   14   34 o   11.470   2.3950   11.290   3.5720   11.650   3.1910 -0.3544000 4.789000 
1 1 1   45   14   35 o   11.190   2.4290   12.500   3.5890   9.8770   3.2750 2.625000 4.859000 
1 1 1   45   14   36 o   24.700   1.1650   22.980   1.7940   26.410   1.4870 -3.427000 2.330000 
1 1 1   45   14   37 o   16.640   1.7910   16.290   2.6980   16.980   2.3570 -0.6917000 3.582000 
1 1 1   45   14   38 o   7.9750   2.1760   6.1060   2.8440   9.8440   3.2930 -3.738000 4.351000 
1 1 1   45   15    0 o   20.670   2.1610   20.670   2.1610   20.670   2.1610 0.000000 0.000000 
1 1 1   45   15    1 o   10.830   2.4810   10.360   3.4960   11.300   3.5210 -0.9389000 4.962000 
1 1 1   45   15    2 o   40.260   0.8294   42.000   1.1330   38.520   1.2110 3.473000 1.659000 
1 1 1   45   15    3 o   38.510   0.8494   40.100   1.1650   36.920   1.2370 3.180000 1.699000 
1 1 1   45   15    4 o   38.290   0.8660   37.870   1.2260   38.720   1.2230 -0.8562000 1.732000 
1 1 1   45   15    5 o   33.180   0.9416   33.080   1.3500   33.280   1.3130 -0.1983000 1.883000 
1 1 1   45   15    6 o   24.600   1.2580   25.760   1.7290   23.430   1.8280 2.329000 2.516000 
1 1 1   45   15    7 o   25.750   1.1840   26.620   1.6720   24.890   1.6760 1.735000 2.368000 
1 1 1   45   15    8 o   37.370   0.8540   36.990   1.2140   37.760   1.2010 -0.7721000 1.708000 
1 1 1   45   15    9 o   36.640   0.8457   36.200   1.2210   37.080   1.1700 -0.8812000 1.691000 
1 1 1   45   15   10 o   17.160   1.8290   18.410   2.4490   15.910   2.7160 2.503000 3.657000 
1 1 1   45   15   11 o   33.370   0.9100   33.350   1.2820   33.390   1.2920 -0.4691000E-01 1.820000 
1 1 1   45   15   12 f   36.900   0.8459   37.690   1.2080   36.120   1.1840 1.570000 1.692000 
1 1 1   45   15   13 o   27.310   1.0960   28.120   1.4820   26.510   1.6150 1.603000 2.192000 
1 1 1   45   15   14 f   26.170   1.0960   26.860   1.4520   25.490   1.6420 1.372000 2.192000 
1 1 1   45   15   15 o   40.340   0.7432   40.140   1.0560   40.540   1.0470 -0.4092000 1.486000 
1 1 1   45   15   16 o   21.590   1.2410   21.490   1.8810   21.700   1.6200 -0.2116000 2.482000 
1 1 1   45   15   17 o   23.340   1.1350   23.710   1.6340   22.980   1.5760 0.7263000 2.270000 
1 1 1   45   15   18 o   16.240   1.6530   16.220   2.5020   16.260   2.1610 -0.3347000E-01 3.306000 
1 1 1   45   15   19 o   21.020   1.4080   22.000   1.7840   20.030   2.1800 1.970000 2.817000 
1 1 1   45   15   20 o   18.440   1.5730   19.290   1.9670   17.590   2.4540 1.693000 3.145000 
1 1 1   45   15   21 o   25.460   1.1940   23.970   1.6990   26.940   1.6780 -2.967000 2.388000 
1 1 1   45   15   22 o   24.360   1.1530   23.920   1.6060   24.800   1.6540 -0.8854000 2.305000 
1 1 1   45   15   23 o   33.900   0.8461   34.760   1.1540   33.040   1.2380 1.717000 1.692000 
1 1 1   45   15   24 o   37.360   0.7680   37.840   1.0710   36.880   1.1010 0.9659000 1.536000 
1 1 1   45   15   25 o   11.400   2.1610   9.5340   3.1910   13.260   2.9140 -3.726000 4.321000 
1 1 1   45   15   26 o   11.660   2.1400   14.180   2.5730   9.1460   3.4200 5.037000 4.279000 
1 1 1   45   15   27 o   16.380   1.8950   15.300   3.0440   17.450   2.2590 -2.155000 3.791000 
1 1 1   45   15   28 o   15.040   2.0950   12.970   3.4880   17.110   2.3220 -4.147000 4.190000 
1 1 1   45   15   29 o   14.000   2.2340   14.860   3.3660   13.130   2.9380 1.730000 4.468000 
1 1 1   45   15   30 o   9.7190   2.4750   9.7660   3.6740   9.6720   3.3170 0.9431000E-01 4.950000 
1 1 1   45   15   31 f   25.610   1.1380   25.460   1.6250   25.760   1.5930 -0.2981000 2.275000 
1 1 1   45   15   32 f   13.540   2.0550   9.8180   3.3310   17.260   2.4060 -7.439000 4.109000 
1 1 1   45   15   33 o   7.8200   2.2080   9.6160   3.4390   6.0240   2.7700 3.592000 4.415000 
1 1 1   45   15   34 o   10.100   2.3660   9.6040   3.4050   10.600   3.2860 -0.9983000 4.732000 
1 1 1   45   15   35 f   8.5130   2.3180   8.7510   3.3430   8.2750   3.2120 0.4760000 4.636000 
1 1 1   45   15   36 o   9.2130   2.3390   8.4050   3.2940   10.020   3.3220 -1.615000 4.679000 
1 1 1   45   15   37 o   11.940   2.1110   16.050   2.7450   7.8270   3.2070 8.223000 4.222000 
1 1 1   45   16    0 o   11.740   3.4380   11.740   3.4380   11.740   3.4380 0.000000 0.000000 
1 1 1   45   16    1 o   23.580   1.2930   23.570   1.8220   23.580   1.8350 -0.1080000E-01 2.586000 
1 1 1   45   16    2 o   34.470   0.9211   35.670   1.2710   33.280   1.3330 2.398000 1.842000 
1 1 1   45   16    3 o   7.4550   2.2510   7.3220   3.1680   7.5870   3.2000 -0.2649000 4.503000 
1 1 1   45   16    4 o   11.910   2.1420   8.2850   3.3140   15.540   2.7150 -7.252000 4.285000 
1 1 1   45   16    5 o   8.3180   2.3600   7.9640   3.2720   8.6710   3.4030 -0.7070000 4.721000 
1 1 1   45   16    6 o   20.200   1.4720   19.410   2.1300   20.980   2.0320 -1.572000 2.944000 
1 1 1   45   16    7 o   18.660   1.7260   15.740   2.7740   21.580   2.0550 -5.847000 3.452000 
1 1 1   45   16    8 o   50.410   0.7121   50.460   1.0590   50.350   0.9519 0.1109000 1.424000 
1 1 1   45   16    9 o   31.780   0.9814   31.510   1.3880   32.050   1.3880 -0.5457000 1.963000 
1 1 1   45   16   10 o   24.650   1.1430   25.430   1.6310   23.870   1.6030 1.562000 2.287000 
1 1 1   45   16   11 o   41.000   0.7311   40.720   1.0820   41.280   0.9841 -0.5582000 1.462000 
1 1 1   45   16   12 o   48.570   0.7005   48.900   0.9827   48.240   0.9984 0.6671000 1.401000 
1 1 1   45   16   13 o   34.140   0.8799   33.390   1.2640   34.890   1.2250 -1.504000 1.760000 
1 1 1   45   16   14 o   27.120   1.1500   27.310   1.5220   26.920   1.7230 0.3968000 2.299000 
1 1 1   45   16   15 o   29.770   1.0190   29.240   1.3730   30.310   1.5070 -1.069000 2.039000 
1 1 1   45   16   16 o   29.060   1.0160   28.170   1.4280   29.950   1.4450 -1.776000 2.032000 
1 1 1   45   16   17 o   8.9380   2.3120   9.2650   3.2620   8.6110   3.2780 0.6542000 4.624000 
1 1 1   45   16   18 o   35.340   0.8118   35.490   1.0970   35.180   1.1970 0.3043000 1.624000 
1 1 1   45   16   19 o   23.600   1.1950   24.140   1.5910   23.060   1.7830 1.077000 2.390000 
1 1 1   45   16   20 o   28.520   1.1780   29.530   1.4850   27.510   1.8300 2.025000 2.357000 
1 1 1   45   16   21 o   6.0910   2.0070   7.3280   3.2300   4.8530   2.3840 2.474000 4.015000 
1 1 1   45   16   22 o   38.320   0.8735   37.470   1.3810   39.170   1.0700 -1.704000 1.747000 
1 1 1   45   16   23 o   39.530   0.8135   37.780   1.2750   41.270   1.0110 -3.493000 1.627000 
1 1 1   45   16   24 o   13.530   2.3430   12.620   3.6040   14.450   2.9940 -1.821000 4.685000 
1 1 1   45   16   25 f   22.820   1.3190   22.590   2.0360   23.060   1.6790 -0.4685000 2.639000 
1 1 1   45   16   26 o   14.500   1.9480   11.880   3.1980   17.130   2.2250 -5.250000 3.896000 
1 1 1   45   16   27 o   11.350   1.9040   6.7860   2.9390   15.920   2.4220 -9.134000 3.808000 
1 1 1   45   16   28 o   20.700   1.3690   18.980   2.1080   22.430   1.7460 -3.451000 2.738000 
1 1 1   45   16   29 o   8.6410   2.0900   5.7720   2.7190   11.510   3.1760 -5.737000 4.181000 
1 1 1   45   16   30 o   6.4970   2.0630   6.7640   2.9950   6.2300   2.8370 0.5341000 4.125000 
1 1 1   45   16   31 o   19.630   1.6750   20.940   2.3220   18.320   2.4140 2.616000 3.350000 
1 1 1   45   16   32 o   28.560   1.0230   27.680   1.5300   29.450   1.3590 -1.766000 2.046000 
1 1 1   45   16   33 o   16.460   1.7420   16.430   2.5590   16.500   2.3650 -0.7103000E-01 3.484000 
1 1 1   45   16   34 o   12.200   2.1350   15.560   2.7450   8.8430   3.2720 6.719000 4.271000 
1 1 1   45   16   35 o   12.620   2.2020   10.150   3.4190   15.090   2.7740 -4.942000 4.403000 
1 1 1   45   16   36 o   10.850   2.3330   12.930   3.2880   8.7700   3.3110 4.156000 4.666000 
1 1 1   45   16   37 o   11.050   2.2940   13.550   3.1940   8.5430   3.2940 5.010000 4.588000 
1 1 1   45   17    0 o   55.810   0.9174   55.810   0.9174   55.810   0.9174 0.000000 0.000000 
1 1 1   45   17    1 o   19.340   1.6450   17.580   2.4630   21.100   2.1810 -3.522000 3.290000 
1 1 1   45   17    2 o   6.8910   2.1460   7.2650   3.0960   6.5180   2.9730 0.7462000 4.293000 
1 1 1   45   17    3 f   24.660   1.2660   22.940   1.7570   26.380   1.8220 -3.443000 2.531000 
1 1 1   45   17    4 o   23.300   1.5480   26.180   1.6570   20.420   2.6150 5.760000 3.096000 
1 1 1   45   17    5 o   23.620   1.3200   24.110   1.7160   23.130   2.0050 0.9785000 2.639000 
1 1 1   45   17    6 o   20.140   1.6460   19.160   2.2540   21.120   2.4010 -1.965000 3.293000 
1 1 1   45   17    7 o   16.800   1.8270   14.950   2.7710   18.640   2.3810 -3.697000 3.654000 
1 1 1   45   17    8 o   40.760   0.8113   40.880   1.1210   40.640   1.1730 0.2373000 1.623000 
1 1 1   45   17    9 f   27.200   1.1130   27.330   1.5310   27.060   1.6160 0.2657000 2.226000 
1 1 1   45   17   10 o   11.250   2.6060   10.910   3.8260   11.600   3.5410 -0.6863000 5.213000 
1 1 1   45   17   11 o   39.800   0.8860   39.900   1.2880   39.690   1.2170 0.2092000 1.772000 
1 1 1   45   17   12 o   64.470   0.6456   63.870   0.9676   65.070   0.8550 -1.204000 1.291000 
1 1 1   45   17   13 o   19.100   1.7480   21.120   2.3510   17.080   2.5880 4.040000 3.496000 
1 1 1   45   17   14 o   9.8490   2.5350   11.340   3.7850   8.3530   3.3730 2.992000 5.070000 
1 1 1   45   17   15 o   12.870   2.3300   14.130   3.3200   11.620   3.2690 2.512000 4.659000 
1 1 1   45   17   16 o   27.270   1.0790   27.360   1.4990   27.180   1.5520 0.1742000 2.158000 
1 1 1   45   17   17 f   8.3380   2.3120   8.2800   3.2450   8.3950   3.2940 -0.1154000 4.624000 
1 1 1   45   17   18 o   35.290   0.8704   34.630   1.2800   35.940   1.1800 -1.306000 1.741000 
1 1 1   45   17   19 o   26.920   1.3400   23.170   1.7450   30.680   2.0330 -7.502000 2.679000 
1 1 1   45   17   20 f   20.940   1.5200   21.080   2.3700   20.800   1.9040 0.2768000 3.040000 
1 1 1   45   17   21 o   23.720   1.2290   23.910   1.8040   23.520   1.6690 0.3852000 2.458000 
1 1 1   45   17   22 o   40.800   0.7617   40.540   1.1230   41.070   1.0300 -0.5292000 1.523000 
1 1 1   45   17   23 o   11.330   2.4470   12.170   3.6380   10.490   3.2720 1.678000 4.893000 
1 1 1   45   17   24 f   21.350   1.5490   20.760   2.3610   21.940   2.0060 -1.186000 3.098000 
1 1 1   45   17   25 o   16.510   1.7510   15.820   2.6340   17.200   2.3090 -1.382000 3.503000 
1 1 1   45   17   26 o   15.850   1.7540   16.420   2.4620   15.270   2.4980 1.141000 3.508000 
1 1 1   45   17   27 o   12.470   2.1000   14.230   2.6910   10.700   3.2240 3.533000 4.200000 
1 1 1   45   17   28 o   25.700   1.1380   23.810   1.7590   27.590   1.4450 -3.772000 2.277000 
1 1 1   45   17   29 o   12.460   2.3190   10.210   3.4640   14.710   3.0840 -4.505000 4.638000 
1 1 1   45   17   30 o   16.230   1.8560   16.030   2.6610   16.420   2.5880 -0.3962000 3.712000 
1 1 1   45   17   31 o   11.180   2.1570   14.170   2.8990   8.1980   3.1940 5.970000 4.314000 
1 1 1   45   17   32 o   10.810   2.3280   10.090   3.4060   11.530   3.1750 -1.436000 4.657000 
1 1 1   45   17   33 f   20.920   1.3710   21.810   1.9590   20.040   1.9180 1.771000 2.742000 
1 1 1   45   17   34 o   15.980   1.8640   16.390   2.6390   15.560   2.6330 0.8257000 3.728000 
1 1 1   45   17   35 o   19.120   1.5680   19.740   2.2010   18.500   2.2330 1.231000 3.135000 
1 1 1   45   17   36 o   16.860   1.8260   16.830   2.6320   16.900   2.5330 -0.7333000E-01 3.652000 
1 1 1   45   18    0 o   60.850   0.8958   60.850   0.8958   60.850   0.8958 0.000000 0.000000 
1 1 1   45   18    1 o   27.600   1.2580   27.420   1.8240   27.780   1.7320 -0.3610000 2.516000 
1 1 1   45   18    2 o   18.110   1.9020   17.430   2.7660   18.780   2.6110 -1.348000 3.803000 
1 1 1   45   18    3 o   32.210   1.0910   33.480   1.5550   30.930   1.5300 2.558000 2.182000 
1 1 1   45   18    4 o   37.210   0.9234   36.690   1.3630   37.720   1.2460 -1.036000 1.847000 
1 1 1   45   18    5 o   43.110   0.8181   43.150   1.1730   43.080   1.1410 0.6918000E-01 1.636000 
1 1 1   45   18    6 o   17.090   1.9270   15.510   3.0330   18.670   2.3770 -3.164000 3.854000 
1 1 1   45   18    7 o   15.690   2.1370   16.710   2.8730   14.670   3.1650 2.048000 4.275000 
1 1 1   45   18    8 f   31.290   1.0220   31.130   1.4850   31.440   1.4050 -0.3054000 2.044000 
1 1 1   45   18    9 o   37.500   0.9029   37.630   1.2900   37.370   1.2640 0.2552000 1.806000 
1 1 1   45   18   10 o   31.050   1.0550   30.160   1.5780   31.940   1.4010 -1.781000 2.110000 
1 1 1   45   18   11 o   51.440   0.6755   51.200   0.9691   51.670   0.9413 -0.4722000 1.351000 
1 1 1   45   18   12 o   26.050   1.2130   25.230   1.8230   26.870   1.6020 -1.644000 2.427000 
1 1 1   45   18   13 o   9.9850   2.3940   11.680   3.4160   8.2880   3.3540 3.393000 4.788000 
1 1 1   45   18   14 o   36.360   0.8744   37.790   1.2000   34.920   1.2720 2.865000 1.749000 
1 1 1   45   18   15 o   11.590   2.4080   12.580   3.3110   10.610   3.4980 1.969000 4.817000 
1 1 1   45   18   16 o   14.630   2.0910   11.630   3.4310   17.630   2.3900 -6.007000 4.181000 
1 1 1   45   18   17 o   34.870   0.8797   34.560   1.2720   35.170   1.2160 -0.6138000 1.759000 
1 1 1   45   18   18 o   11.130   2.5850   10.080   3.9890   12.180   3.2900 -2.094000 5.170000 
1 1 1   45   18   19 o   15.940   1.8310   14.520   2.8920   17.360   2.2450 -2.847000 3.661000 
1 1 1   45   18   20 o   30.040   1.0140   30.910   1.4940   29.170   1.3720 1.734000 2.028000 
1 1 1   45   18   21 o   32.170   0.9049   31.180   1.3490   33.170   1.2070 -1.993000 1.810000 
1 1 1   45   18   22 o   6.7650   2.1190   6.9070   3.0930   6.6230   2.8960 0.2841000 4.237000 
1 1 1   45   18   23 o   23.320   1.2910   24.590   1.9210   22.060   1.7250 2.532000 2.582000 
1 1 1   45   18   24 o   26.710   1.0130   27.460   1.4090   25.970   1.4540 1.488000 2.025000 
1 1 1   45   18   25 o   10.690   2.2640   12.400   3.1930   8.9820   3.2100 3.422000 4.528000 
1 1 1   45   18   26 o   17.980   1.5720   18.490   2.2110   17.460   2.2360 1.028000 3.144000 
1 1 1   45   18   27 o   21.000   1.3250   21.760   1.8870   20.230   1.8600 1.523000 2.649000 
1 1 1   45   18   28 o   24.130   1.2020   24.250   1.7550   24.000   1.6430 0.2524000 2.404000 
1 1 1   45   18   29 o   23.470   1.8580   32.250   1.8760   14.680   3.2080 17.57000 3.716000 
1 1 1   45   18   30 o   22.260   1.3320   21.840   1.8890   22.690   1.8770 -0.8499000 2.663000 
1 1 1   45   18   31 o   5.9010   1.9050   4.6450   2.3050   7.1580   3.0340 -2.513000 3.810000 
1 1 1   45   18   32 o   17.770   1.5820   18.630   2.2230   16.910   2.2520 1.716000 3.165000 
1 1 1   45   18   33 o   16.460   1.7300   16.940   2.4400   15.990   2.4520 0.9420000 3.459000 
1 1 1   45   18   34 o   20.420   1.4880   18.410   2.3620   22.440   1.8110 -4.022000 2.977000 
1 1 1   45   18   35 o   15.550   1.9430   15.810   2.7340   15.290   2.7620 0.5202000 3.886000 
1 1 1   45   18   36 o   8.6410   2.3800   8.6800   3.3940   8.6010   3.3370 0.7952000E-01 4.759000 
1 1 1   45   19    0 o   72.200   0.8596   72.200   0.8596   72.200   0.8596 0.000000 0.000000 
1 1 1   45   19    1 o   51.000   0.7282   51.240   1.0400   50.760   1.0200 0.4874000 1.456000 
1 1 1   45   19    2 o   18.560   1.8240   19.320   2.5300   17.810   2.6280 1.511000 3.648000 
1 1 1   45   19    3 o   32.660   1.0270   32.430   1.4550   32.880   1.4480 -0.4534000 2.053000 
1 1 1   45   19    4 o   31.320   1.0280   32.250   1.4570   30.400   1.4510 1.846000 2.057000 
1 1 1   45   19    5 o   44.000   0.8005   44.030   1.1230   43.960   1.1410 0.7529000E-01 1.601000 
1 1 1   45   19    6 o   21.750   1.4670   21.330   2.1200   22.180   2.0270 -0.8513000 2.933000 
1 1 1   45   19    7 o   42.670   0.8182   42.670   1.1410   42.680   1.1730 -0.8667000E-02 1.636000 
1 1 1   45   19    8 o   24.920   1.2510   24.460   1.8010   25.370   1.7360 -0.9068000 2.502000 
1 1 1   45   19    9 o   19.070   1.7080   19.840   2.2620   18.310   2.5590 1.532000 3.416000 
1 1 1   45   19   10 o   38.510   0.8500   38.700   1.2110   38.320   1.1940 0.3763000 1.700000 
1 1 1   45   19   11 o   37.960   0.8703   37.650   1.2370   38.270   1.2240 -0.6204000 1.741000 
1 1 1   45   19   12 o   23.110   1.3560   22.130   2.0430   24.090   1.7820 -1.958000 2.711000 
1 1 1   45   19   13 o   8.7650   2.2780   10.910   3.4700   6.6160   2.9530 4.298000 4.557000 
1 1 1   45   19   14 o   18.870   1.6460   18.870   2.2790   18.870   2.3760 -0.7498000E-02 3.292000 
1 1 1   45   19   15 o   7.2000   2.2360   7.9540   3.3620   6.4470   2.9490 1.507000 4.472000 
1 1 1   45   19   16 o   25.370   1.2890   24.500   2.0320   26.250   1.5860 -1.745000 2.578000 
1 1 1   45   19   17 o   44.400   0.7073   43.120   1.0530   45.690   0.9445 -2.572000 1.415000 
1 1 1   45   19   18 o   20.880   1.4660   17.850   2.3310   23.910   1.7800 -6.057000 2.933000 
1 1 1   45   19   19 o   23.780   1.2690   26.880   1.6080   20.690   1.9630 6.193000 2.537000 
1 1 1   45   19   20 o   23.870   1.2130   23.200   1.8590   24.540   1.5580 -1.338000 2.425000 
1 1 1   45   19   21 o   21.620   1.4250   21.820   2.2040   21.420   1.8080 0.3919000 2.850000 
1 1 1   45   19   22 o   13.730   2.1990   13.050   3.5440   14.410   2.6030 -1.359000 4.397000 
1 1 1   45   19   23 o   21.470   1.4320   22.570   2.0960   20.380   1.9530 2.186000 2.865000 
1 1 1   45   19   24 o   13.940   1.9180   14.430   2.6950   13.440   2.7290 0.9853000 3.835000 
1 1 1   45   19   25 o   17.070   1.6480   15.760   2.6220   18.390   1.9960 -2.628000 3.295000 
1 1 1   45   19   26 f   11.550   2.2610   11.070   3.3090   12.040   3.0830 -0.9705000 4.523000 
1 1 1   45   19   27 o   32.170   0.9179   31.410   1.3800   32.930   1.2110 -1.513000 1.836000 
1 1 1   45   19   28 o   8.2670   2.2610   9.7510   3.4000   6.7830   2.9810 2.969000 4.522000 
1 1 1   45   19   29 o   4.9760   1.7160   5.5280   2.6310   4.4230   2.2040 1.106000 3.432000 
1 1 1   45   19   30 o   21.560   1.3470   23.200   1.7710   19.930   2.0290 3.271000 2.693000 
1 1 1   45   19   31 o   13.480   2.0760   14.410   2.7970   12.540   3.0690 1.879000 4.153000 
1 1 1   45   19   32 o   9.6230   2.2550   7.6490   3.1860   11.600   3.1930 -3.948000 4.510000 
1 1 1   45   19   33 o   10.360   2.2640   8.1350   3.2810   12.590   3.1200 -4.455000 4.528000 
1 1 1   45   19   34 o   8.3350   2.3140   9.1570   3.3800   7.5120   3.1600 1.645000 4.627000 
1 1 1   45   19   35 o   13.120   2.1940   15.880   2.7730   10.350   3.4010 5.532000 4.388000 
1 1 1   45   20    0 o   78.560   0.8560   78.560   0.8560   78.560   0.8560 0.000000 0.000000 
1 1 1   45   20    1 o   37.570   0.9080   36.680   1.3300   38.450   1.2370 -1.770000 1.816000 
1 1 1   45   20    2 o   13.010   2.3730   14.140   3.2170   11.870   3.4900 2.267000 4.747000 
1 1 1   45   20    3 o   22.750   1.4320   22.290   2.0540   23.210   1.9970 -0.9227000 2.864000 
1 1 1   45   20    4 o   45.160   0.7593   44.580   1.0890   45.730   1.0590 -1.159000 1.519000 
1 1 1   45   20    5 o   34.040   0.9746   33.430   1.3900   34.650   1.3670 -1.220000 1.949000 
1 1 1   45   20    6 o   23.900   1.3680   26.120   1.7120   21.680   2.1340 4.444000 2.736000 
1 1 1   45   20    7 o   35.740   0.9152   36.100   1.2480   35.370   1.3390 0.7365000 1.830000 
1 1 1   45   20    8 o   20.640   1.5430   22.110   1.9800   19.160   2.3670 2.949000 3.086000 
1 1 1   45   20    9 o   60.210   0.6419   60.320   0.9005   60.110   0.9150 0.2092000 1.284000 
1 1 1   45   20   10 o   33.830   0.9590   35.360   1.2760   32.300   1.4320 3.062000 1.918000 
1 1 1   45   20   11 o   19.020   1.6790   19.670   2.2920   18.360   2.4550 1.307000 3.358000 
1 1 1   45   20   12 o   30.040   1.0350   30.220   1.4690   29.850   1.4600 0.3665000 2.071000 
1 1 1   45   20   13 o   6.3430   2.0420   4.4110   2.2140   8.2740   3.4310 -3.864000 4.083000 
1 1 1   45   20   14 o   37.400   0.9278   35.870   1.4560   38.930   1.1500 -3.064000 1.856000 
1 1 1   45   20   15 o   22.820   1.3940   23.000   2.0950   22.650   1.8380 0.3437000 2.787000 
1 1 1   45   20   16 o   38.930   0.8506   38.770   1.2960   39.100   1.1020 -0.3369000 1.701000 
1 1 1   45   20   17 o   21.590   1.3340   21.100   1.9520   22.080   1.8170 -0.9866000 2.667000 
1 1 1   45   20   18 o   25.780   1.1230   26.300   1.5960   25.260   1.5800 1.039000 2.245000 
1 1 1   45   20   19 o   19.970   1.5170   17.780   2.4220   22.170   1.8260 -4.386000 3.034000 
1 1 1   45   20   20 o   8.4530   2.3500   9.4470   3.5020   7.4590   3.1350 1.988000 4.701000 
1 1 1   45   20   21 o   13.540   2.0100   8.4630   3.4230   18.620   2.1090 -10.16000 4.020000 
1 1 1   45   20   22 o   20.290   1.8360   24.900   1.8960   15.680   3.1450 9.221000 3.672000 
1 1 1   45   20   23 f   7.6650   2.1950   8.6850   3.2560   6.6450   2.9460 2.040000 4.391000 
1 1 1   45   20   24 o   9.7170   2.2900   10.040   3.3140   9.3940   3.1620 0.6467000 4.581000 
1 1 1   45   20   25 o   10.180   2.3160   11.360   3.3270   9.0060   3.2220 2.353000 4.632000 
1 1 1   45   20   26 o   21.160   1.3780   20.610   2.0790   21.710   1.8080 -1.106000 2.755000 
1 1 1   45   20   27 o   28.260   1.0550   27.910   1.5630   28.620   1.4190 -0.7084000 2.110000 
1 1 1   45   20   28 o   5.6400   1.9140   5.7480   2.7860   5.5320   2.6260 0.2158000 3.829000 
1 1 1   45   20   29 o   11.890   2.1420   14.460   2.8220   9.3180   3.2220 5.139000 4.283000 
1 1 1   45   20   30 o   15.510   1.9300   12.470   3.2090   18.550   2.1470 -6.080000 3.861000 
1 1 1   45   20   31 o   8.2840   2.2290   6.2840   2.9680   10.280   3.3280 -4.000000 4.459000 
1 1 1   45   20   32 o   8.4460   2.2530   9.8040   3.3490   7.0880   3.0160 2.716000 4.507000 
1 1 1   45   20   33 o   8.2500   2.2360   6.6820   2.9750   9.8190   3.3400 -3.137000 4.473000 
1 1 1   45   20   34 o   11.610   2.3080   13.480   3.1970   9.7380   3.3310 3.741000 4.616000 
1 1 1   45   21    0 o   74.190   0.8750   74.190   0.8750   74.190   0.8750 0.000000 0.000000 
1 1 1   45   21    1 o   10.100   2.4890   9.6230   3.5700   10.570   3.4680 -0.9496000 4.978000 
1 1 1   45   21    2 o   15.100   2.0940   15.540   2.9410   14.660   2.9820 0.8820000 4.188000 
1 1 1   45   21    3 o   15.680   2.0900   16.380   2.8250   14.990   3.0820 1.385000 4.181000 
1 1 1   45   21    4 o   34.850   0.9344   34.340   1.3430   35.370   1.2990 -1.028000 1.869000 
1 1 1   45   21    5 o   28.810   1.1080   28.200   1.5450   29.410   1.5880 -1.219000 2.216000 
1 1 1   45   21    6 o   46.680   0.7428   45.820   1.0490   47.540   1.0520 -1.725000 1.486000 
1 1 1   45   21    7 o   13.330   2.2430   15.230   2.8540   11.430   3.4620 3.797000 4.487000 
1 1 1   45   21    8 o   17.780   1.7920   16.980   2.6180   18.590   2.4490 -1.608000 3.585000 
1 1 1   45   21    9 o   67.260   0.6074   67.390   0.8482   67.130   0.8697 0.2551000 1.215000 
1 1 1   45   21   10 o   49.430   0.7218   47.730   1.0500   51.140   0.9911 -3.408000 1.444000 
1 1 1   45   21   11 o   15.960   2.0210   13.740   3.1690   18.170   2.5100 -4.428000 4.042000 
1 1 1   45   21   12 o   29.380   1.0630   28.620   1.5670   30.140   1.4370 -1.517000 2.126000 
1 1 1   45   21   13 o   11.640   2.6870   14.050   4.0040   9.2320   3.5850 4.821000 5.374000 
1 1 1   45   21   14 o   20.220   1.5550   20.490   2.2270   19.950   2.1690 0.5445000 3.109000 
1 1 1   45   21   15 o   19.300   1.4900   19.200   2.1460   19.390   2.0690 -0.1928000 2.981000 
1 1 1   45   21   16 f   36.300   0.8471   36.070   1.2100   36.540   1.1860 -0.4626000 1.694000 
1 1 1   45   21   17 o   6.3200   2.0320   6.7490   3.0020   5.8900   2.7390 0.8588000 4.063000 
1 1 1   45   21   18 o   20.870   1.4340   21.200   2.1010   20.540   1.9530 0.6634000 2.869000 
1 1 1   45   21   19 o   27.990   1.3390   26.080   2.2640   29.900   1.4290 -3.828000 2.677000 
1 1 1   45   21   20 o   25.170   1.6720   20.440   2.6850   29.900   1.9920 -9.455000 3.343000 
1 1 1   45   21   21 o   12.470   2.2480   14.350   3.0950   10.590   3.2620 3.761000 4.496000 
1 1 1   45   21   22 o   8.9410   2.2940   8.9160   3.2590   8.9660   3.2290 -0.5041000E-01 4.588000 
1 1 1   45   21   23 o   15.580   1.7450   16.000   2.3970   15.170   2.5370 0.8255000 3.490000 
1 1 1   45   21   24 o   5.2530   1.7670   4.3030   2.1410   6.2030   2.8110 -1.900000 3.534000 
1 1 1   45   21   25 o   20.500   1.3390   20.810   1.8360   20.190   1.9500 0.6160000 2.678000 
1 1 1   45   21   26 o   14.570   1.9790   11.620   3.2890   17.530   2.2020 -5.904000 3.958000 
1 1 1   45   21   27 f   17.080   1.9800   17.110   3.1490   17.060   2.4020 0.5517000E-01 3.960000 
1 1 1   45   21   28 o   21.820   1.3060   23.680   1.7450   19.960   1.9430 3.725000 2.611000 
1 1 1   45   21   29 o   8.1880   1.9930   5.1210   2.4880   11.250   3.1150 -6.134000 3.986000 
1 1 1   45   21   30 o   16.060   1.7820   18.830   2.0920   13.290   2.8850 5.539000 3.563000 
1 1 1   45   21   31 o   10.630   2.3640   10.240   3.3940   11.010   3.2920 -0.7724000 4.728000 
1 1 1   45   21   32 o   8.9920   2.3100   10.290   3.3950   7.6910   3.1320 2.601000 4.619000 
1 1 1   45   21   33 o   6.1870   2.0060   5.9980   2.7940   6.3760   2.8800 -0.3787000 4.013000 
1 1 1   45   21   34 o   8.4780   2.3760   7.5210   3.1880   9.4350   3.5250 -1.915000 4.753000 
1 1 1   45   22    0 o   24.450   1.9540   24.450   1.9540   24.450   1.9540 0.000000 0.000000 
1 1 1   45   22    1 o   8.9860   2.3970   10.410   3.5790   7.5640   3.1900 2.845000 4.794000 
1 1 1   45   22    2 o   32.950   0.9727   33.910   1.3760   32.000   1.3760 1.914000 1.945000 
1 1 1   45   22    3 o   10.350   2.4360   11.860   3.4770   8.8520   3.4120 3.003000 4.871000 
1 1 1   45   22    4 o   30.200   1.0390   30.710   1.4030   29.680   1.5320 1.024000 2.078000 
1 1 1   45   22    5 o   20.940   1.4860   19.790   2.1680   22.080   2.0320 -2.287000 2.971000 
1 1 1   45   22    6 o   38.450   0.8552   39.370   1.1670   37.540   1.2500 1.830000 1.710000 
1 1 1   45   22    7 o   26.670   1.1570   25.480   1.7150   27.850   1.5530 -2.374000 2.314000 
1 1 1   45   22    8 o   16.800   1.9440   18.410   2.4180   15.180   3.0440 3.227000 3.888000 
1 1 1   45   22    9 o   39.050   0.8216   37.670   1.2010   40.430   1.1220 -2.752000 1.643000 
1 1 1   45   22   10 o   40.260   0.8177   41.050   1.1190   39.470   1.1930 1.571000 1.635000 
1 1 1   45   22   11 o   11.990   2.0000   17.010   2.5260   6.9690   3.1030 10.04000 4.001000 
1 1 1   45   22   12 o   12.770   2.4110   11.600   3.6960   13.940   3.0970 -2.340000 4.822000 
1 1 1   45   22   13 o   11.620   2.3760   12.690   3.3030   10.550   3.4170 2.133000 4.753000 
1 1 1   45   22   14 o   33.450   0.9185   32.170   1.3600   34.730   1.2350 -2.563000 1.837000 
1 1 1   45   22   15 o   19.830   1.4520   20.750   1.9860   18.910   2.1190 1.840000 2.905000 
1 1 1   45   22   16 o   24.220   1.2200   24.270   1.7490   24.170   1.7010 0.1060000 2.439000 
1 1 1   45   22   17 o   8.4430   1.9930   4.8140   2.3640   12.070   3.2090 -7.257000 3.986000 
1 1 1   45   22   18 o   43.190   0.8141   47.000   1.0520   39.370   1.2430 7.632000 1.628000 
1 1 1   45   22   19 o   17.150   1.8220   15.850   2.8940   18.440   2.2150 -2.584000 3.645000 
1 1 1   45   22   20 o   19.060   1.4210   18.370   2.0680   19.760   1.9480 -1.396000 2.841000 
1 1 1   45   22   21 o   15.110   1.8830   11.730   3.1420   18.480   2.0760 -6.748000 3.766000 
1 1 1   45   22   22 o   15.300   1.8670   17.690   2.1800   12.920   3.0310 4.769000 3.733000 
1 1 1   45   22   23 o   9.8810   2.2900   8.6050   3.2580   11.160   3.2190 -2.551000 4.580000 
1 1 1   45   22   24 o   12.800   2.1030   15.630   2.6010   9.9750   3.3040 5.658000 4.205000 
1 1 1   45   22   25 o   22.220   1.6160   16.240   2.7910   28.190   1.6290 -11.95000 3.231000 
1 1 1   45   22   26 o   16.240   1.9000   16.410   2.4260   16.070   2.9240 0.3358000 3.800000 
1 1 1   45   22   27 o   9.5610   2.3430   9.6070   3.3720   9.5140   3.2560 0.9308000E-01 4.687000 
1 1 1   45   22   28 o   29.300   0.9744   28.240   1.4540   30.360   1.2970 -2.123000 1.949000 
1 1 1   45   22   29 o   13.570   2.0490   11.290   3.2740   15.850   2.4640 -4.558000 4.098000 
1 1 1   45   22   30 o   8.9530   2.3540   9.3070   3.4010   8.5980   3.2560 0.7094000 4.708000 
1 1 1   45   22   31 o   9.3560   2.2890   11.250   3.3380   7.4650   3.1330 3.781000 4.578000 
1 1 1   45   22   32 o   7.1210   2.1410   8.2750   3.2800   5.9680   2.7530 2.307000 4.283000 
1 1 1   45   22   33 o   11.090   2.3760   11.720   3.3810   10.460   3.3390 1.264000 4.751000 
1 1 1   45   23    0 o   24.300   1.9230   24.300   1.9230   24.300   1.9230 0.000000 0.000000 
1 1 1   45   23    1 o   9.0060   2.4140   9.8560   3.4630   8.1570   3.3630 1.699000 4.828000 
1 1 1   45   23    2 o   33.600   0.9470   34.440   1.3430   32.770   1.3360 1.665000 1.894000 
1 1 1   45   23    3 o   9.5680   2.3010   12.300   3.4450   6.8380   3.0510 5.461000 4.602000 
1 1 1   45   23    4 f   23.960   1.2830   25.430   1.7040   22.480   1.9200 2.948000 2.567000 
1 1 1   45   23    5 o   15.990   2.0160   16.140   2.8430   15.830   2.8590 0.3061000 4.032000 
1 1 1   45   23    6 o   22.780   1.3950   21.470   2.0430   24.080   1.9010 -2.606000 2.791000 
1 1 1   45   23    7 o   40.520   0.8555   40.920   1.1330   40.130   1.2820 0.7934000 1.711000 
1 1 1   45   23    8 o   26.160   1.3070   26.410   1.9540   25.910   1.7350 0.4945000 2.613000 
1 1 1   45   23    9 o   7.2260   2.1670   5.9700   2.8030   8.4820   3.3040 -2.512000 4.333000 
1 1 1   45   23   10 o   5.8830   1.9450   6.6280   2.9650   5.1380   2.5180 1.489000 3.890000 
1 1 1   45   23   11 o   16.200   1.9600   15.010   2.9600   17.390   2.5700 -2.384000 3.920000 
1 1 1   45   23   12 o   14.480   2.0800   13.040   3.1540   15.920   2.7140 -2.880000 4.161000 
1 1 1   45   23   13 o   15.230   1.9750   15.690   2.7210   14.760   2.8640 0.9334000 3.951000 
1 1 1   45   23   14 o   5.0700   1.7420   4.9550   2.4290   5.1850   2.4980 -0.2298000 3.484000 
1 1 1   45   23   15 o   7.4260   2.2280   6.1590   2.8210   8.6930   3.4480 -2.534000 4.455000 
1 1 1   45   23   16 o   27.410   1.4850   35.980   1.6500   18.840   2.4710 17.14000 2.971000 
1 1 1   45   23   17 o   35.900   0.9061   35.240   1.2180   36.570   1.3420 -1.323000 1.812000 
1 1 1   45   23   18 o   22.390   1.3440   19.510   1.9940   25.280   1.8020 -5.761000 2.688000 
1 1 1   45   23   19 o   19.040   1.4770   19.760   2.0140   18.330   2.1620 1.428000 2.955000 
1 1 1   45   23   20 o   11.370   2.2430   12.060   3.0960   10.690   3.2470 1.368000 4.486000 
1 1 1   45   23   21 o   21.300   1.3080   21.430   1.7860   21.180   1.9120 0.2465000 2.616000 
1 1 1   45   23   22 o   18.670   1.5200   18.480   2.1900   18.860   2.1070 -0.3767000 3.039000 
1 1 1   45   23   23 o   4.9240   1.6950   4.8160   2.3600   5.0320   2.4320 -0.2160000 3.389000 
1 1 1   45   23   24 o   11.540   2.7020   10.310   4.0720   12.760   3.5510 -2.448000 5.403000 
1 1 1   45   23   25 o   10.760   2.4210   9.2960   3.2380   12.220   3.5990 -2.926000 4.841000 
1 1 1   45   23   26 o   10.680   2.2660   9.3640   3.3140   11.990   3.0920 -2.626000 4.533000 
1 1 1   45   23   27 o   8.8610   2.3500   8.8630   3.3570   8.8590   3.2900 0.4238000E-02 4.700000 
1 1 1   45   23   28 o   41.080   0.7284   41.830   1.0220   40.320   1.0380 1.507000 1.457000 
1 1 1   45   23   29 o   8.6870   2.1920   10.850   3.2760   6.5240   2.9130 4.326000 4.384000 
1 1 1   45   23   30 o   14.330   2.0820   17.250   2.5280   11.410   3.3080 5.842000 4.164000 
1 1 1   45   23   31 o   7.0590   2.1690   7.3730   3.1520   6.7450   2.9800 0.6283000 4.338000 
1 1 1   45   23   32 o   7.7620   2.2520   7.2960   3.1260   8.2270   3.2420 -0.9305000 4.503000 
1 1 1   45   24    0 o   26.960   1.6270   26.960   1.6270   26.960   1.6270 0.000000 0.000000 
1 1 1   45   24    1 o   20.980   1.4840   21.220   2.0790   20.750   2.1180 0.4721000 2.968000 
1 1 1   45   24    2 o   13.360   2.3680   10.770   3.5010   15.940   3.1910 -5.172000 4.737000 
1 1 1   45   24    3 f   27.500   1.2500   29.360   1.6080   25.640   1.9150 3.714000 2.501000 
1 1 1   45   24    4 o   15.880   2.0670   18.210   2.4160   13.550   3.3550 4.662000 4.134000 
1 1 1   45   24    5 o   9.0290   2.3890   8.4750   3.3510   9.5840   3.4040 -1.108000 4.777000 
1 1 1   45   24    6 o   16.030   1.9550   17.710   2.3140   14.360   3.1510 3.353000 3.909000 
1 1 1   45   24    7 o   25.260   1.1930   24.880   1.6830   25.640   1.6920 -0.7615000 2.387000 
1 1 1   45   24    8 o   17.410   1.7880   19.020   2.1370   15.800   2.8680 3.222000 3.576000 
1 1 1   45   24    9 o   20.990   1.5660   18.490   2.5830   23.480   1.7710 -4.991000 3.132000 
1 1 1   45   24   10 o   14.300   2.1210   12.320   3.2090   16.280   2.7750 -3.960000 4.243000 
1 1 1   45   24   11 o   30.830   1.0200   31.900   1.4240   29.770   1.4610 2.138000 2.040000 
1 1 1   45   24   12 o   5.7390   1.9180   6.1220   2.8410   5.3560   2.5770 0.7660000 3.836000 
1 1 1   45   24   13 o   7.0120   2.1770   7.5710   3.2210   6.4540   2.9290 1.117000 4.354000 
1 1 1   45   24   14 o   24.400   1.9060   30.840   2.0180   17.950   3.2330 12.89000 3.811000 
1 1 1   45   24   15 o   23.220   2.1620   16.370   3.8290   30.060   2.0110 -13.69000 4.325000 
1 1 1   45   24   16 o   25.920   1.2160   26.190   1.5530   25.650   1.8720 0.5425000 2.432000 
1 1 1   45   24   17 o   17.100   1.6900   15.360   2.7030   18.840   2.0280 -3.480000 3.380000 
1 1 1   45   24   18 o   10.820   2.2180   8.8920   3.2790   12.750   2.9870 -3.857000 4.436000 
1 1 1   45   24   19 o   27.560   0.9987   28.010   1.3990   27.110   1.4250 0.8993000 1.997000 
1 1 1   45   24   20 o   15.730   1.7150   17.240   2.2150   14.220   2.6180 3.022000 3.430000 
1 1 1   45   24   21 o   11.120   2.1020   13.800   2.7470   8.4450   3.1830 5.356000 4.204000 
1 1 1   45   24   22 o   6.2300   1.9750   7.2660   3.0650   5.1940   2.4910 2.071000 3.949000 
1 1 1   45   24   23 f   19.810   1.5910   19.160   2.3620   20.460   2.1330 -1.299000 3.182000 
1 1 1   45   24   24 o   12.860   2.2320   10.100   3.3120   15.630   2.9930 -5.532000 4.464000 
1 1 1   45   24   25 o   7.6150   2.1460   8.8130   3.1910   6.4160   2.8700 2.398000 4.292000 
1 1 1   45   24   26 o   8.6220   2.2430   7.6370   3.0900   9.6070   3.2510 -1.970000 4.486000 
1 1 1   45   24   27 o   14.530   1.9740   15.350   2.6380   13.700   2.9380 1.651000 3.948000 
1 1 1   45   24   28 o   21.850   1.3120   22.740   1.8110   20.960   1.8990 1.784000 2.624000 
1 1 1   45   24   29 o   12.790   2.1030   9.6300   3.3330   15.950   2.5660 -6.317000 4.207000 
1 1 1   45   24   30 o   14.190   2.1200   15.470   2.8180   12.920   3.1690 2.543000 4.241000 
1 1 1   45   24   31 o   11.840   2.2690   10.030   3.3890   13.650   3.0180 -3.625000 4.538000 
1 1 1   45   25    0 o   15.690   2.6320   15.690   2.6320   15.690   2.6320 0.000000 0.000000 
1 1 1   45   25    1 o   33.410   0.9231   34.140   1.2550   32.690   1.3540 1.448000 1.846000 
1 1 1   45   25    2 o   10.210   2.4200   11.930   3.4610   8.4950   3.3850 3.436000 4.841000 
1 1 1   45   25    3 o   29.560   1.0300   31.040   1.4170   28.080   1.4960 2.962000 2.060000 
1 1 1   45   25    4 o   34.060   0.9190   34.090   1.3280   34.030   1.2700 0.5750000E-01 1.838000 
1 1 1   45   25    5 f   27.360   1.1240   28.180   1.5360   26.540   1.6420 1.636000 2.248000 
1 1 1   45   25    6 o   11.790   2.2650   13.690   3.0620   9.8900   3.3380 3.804000 4.530000 
1 1 1   45   25    7 o   12.200   2.2070   15.030   2.8530   9.3680   3.3690 5.665000 4.415000 
1 1 1   45   25    8 o   18.000   1.6090   18.460   2.2820   17.550   2.2700 0.9102000 3.218000 
1 1 1   45   25    9 o   24.280   1.2480   23.440   1.8370   25.120   1.6900 -1.680000 2.496000 
1 1 1   45   25   10 o   5.6650   1.9250   6.4800   3.0270   4.8500   2.3800 1.630000 3.851000 
1 1 1   45   25   11 o   33.960   0.9198   32.570   1.3480   35.350   1.2520 -2.774000 1.840000 
1 1 1   45   25   12 f   11.170   2.9370   11.670   4.1900   10.680   4.1160 0.9924000 5.873000 
1 1 1   45   25   13 f   21.010   1.8820   20.380   2.4410   21.640   2.8640 -1.260000 3.764000 
1 1 1   45   25   14 o   5.0440   2.5060   5.0440   2.5060  ?   ?       ?      ? 
1 1 1   45   25   15 o   28.240   1.1850   27.680   1.7680   28.810   1.5770 -1.133000 2.369000 
1 1 1   45   25   16 o   8.2490   2.2690   7.4920   3.1140   9.0070   3.3010 -1.515000 4.538000 
1 1 1   45   25   17 o   13.500   1.9460   15.790   2.2910   11.210   3.1450 4.578000 3.891000 
1 1 1   45   25   18 o   14.050   1.9670   15.020   2.5510   13.070   2.9960 1.947000 3.935000 
1 1 1   45   25   19 o   16.970   1.6100   17.430   2.1440   16.500   2.4010 0.9346000 3.219000 
1 1 1   45   25   20 o   9.6830   2.3050   10.840   3.2920   8.5250   3.2270 2.316000 4.610000 
1 1 1   45   25   21 o   5.2660   1.7860   4.7300   2.3320   5.8020   2.7050 -1.072000 3.571000 
1 1 1   45   25   22 o   7.6130   2.1350   8.8840   3.1950   6.3430   2.8310 2.541000 4.269000 
1 1 1   45   25   23 o   18.220   1.5680   19.960   2.0870   16.490   2.3420 3.463000 3.136000 
1 1 1   45   25   24 o   16.790   1.7290   19.250   1.9890   14.320   2.8290 4.928000 3.458000 
1 1 1   45   25   25 o   8.6460   2.1660   6.2190   2.8420   11.070   3.2690 -4.854000 4.332000 
1 1 1   45   25   26 o   8.7720   2.2410   7.9780   3.1520   9.5660   3.1870 -1.588000 4.482000 
1 1 1   45   25   27 o   19.080   1.5460   18.950   2.1410   19.220   2.2300 -0.2689000 3.092000 
1 1 1   45   25   28 o   14.350   2.0720   14.340   2.9250   14.360   2.9350 -0.2150000E-01 4.144000 
1 1 1   45   25   29 o   14.250   2.0370   14.860   2.7930   13.640   2.9660 1.221000 4.074000 
1 1 1   45   25   30 o   14.170   2.0520   14.420   2.8540   13.920   2.9500 0.5034000 4.104000 
1 1 1   45   26    0 o   14.270   2.9890   14.270   2.9890   14.270   2.9890 0.000000 0.000000 
1 1 1   45   26    1 o   39.680   0.7895   40.090   1.1070   39.270   1.1260 0.8208000 1.579000 
1 1 1   45   26    2 f   6.0980   1.9710   5.6530   2.6590   6.5430   2.9090 -0.8906000 3.941000 
1 1 1   45   26    3 o   34.010   0.8840   32.860   1.2440   35.150   1.2560 -2.293000 1.768000 
1 1 1   45   26    4 o   28.110   1.0630   27.060   1.5250   29.160   1.4820 -2.096000 2.127000 
1 1 1   45   26    5 o   33.880   0.9860   34.120   1.4750   33.640   1.3090 0.4754000 1.972000 
1 1 1   45   26    6 o   10.980   2.3130   8.8610   3.3570   13.100   3.1840 -4.242000 4.627000 
1 1 1   45   26    7 o   17.470   1.7140   20.030   2.0540   14.910   2.7450 5.126000 3.428000 
1 1 1   45   26    8 f   21.630   1.6300   24.720   1.9890   18.540   2.5830 6.172000 3.260000 
1 1 1   45   26    9 o   30.510   1.4320   38.960   1.5670   22.060   2.3980 16.91000 2.865000 
1 1 1   45   26   10 o   16.630   1.9500   15.410   2.6860   17.850   2.8270 -2.445000 3.900000 
1 1 1   45   26   11 o   36.710   0.9821   36.040   1.3820   37.380   1.3960 -1.337000 1.964000 
1 1 1   45   26   12 o   6.3860   2.9160   6.3860   2.9160  ?   ?       ?      ? 
1 1 1   45   26   13 o   12.940   2.1050   16.610   2.5590   9.2640   3.3420 7.350000 4.209000 
1 1 1   45   26   14 o   14.610   1.9920   14.120   2.8340   15.100   2.8000 -0.9788000 3.983000 
1 1 1   45   26   15 o   19.390   1.4190   19.160   2.1110   19.620   1.8960 -0.4599000 2.838000 
1 1 1   45   26   16 o   22.770   1.1650   23.020   1.6750   22.520   1.6180 0.5018000 2.329000 
1 1 1   45   26   17 o   19.340   1.4650   19.490   1.9910   19.180   2.1510 0.3118000 2.930000 
1 1 1   45   26   18 o   12.020   2.0110   16.140   2.4070   7.9080   3.2210 8.228000 4.021000 
1 1 1   45   26   19 o   5.0740   1.7400   5.4320   2.5960   4.7170   2.3190 0.7154000 3.481000 
1 1 1   45   26   20 o   13.190   2.4770   14.490   3.0220   11.880   3.9250 2.602000 4.953000 
1 1 1   45   26   21 o   6.2890   2.0250   6.2440   2.8690   6.3330   2.8590 -0.8912000E-01 4.051000 
1 1 1   45   26   22 o   17.190   1.7480   21.030   2.0840   13.350   2.8060 7.676000 3.495000 
1 1 1   45   26   23 o   6.0750   1.9110   7.2740   2.9960   4.8750   2.3740 2.399000 3.822000 
1 1 1   45   26   24 o   9.3940   2.1970   7.2830   3.0580   11.500   3.1540 -4.221000 4.393000 
1 1 1   45   26   25 o   7.8380   2.1700   8.7820   3.1540   6.8940   2.9810 1.888000 4.340000 
1 1 1   45   26   26 o   9.3660   2.3400   8.6380   3.2710   10.090   3.3480 -1.455000 4.680000 
1 1 1   45   26   27 o   20.830   1.3670   19.710   2.0720   21.950   1.7830 -2.244000 2.733000 
1 1 1   45   26   28 o   27.330   1.0750   28.070   1.4690   26.600   1.5690 1.464000 2.150000 
1 1 1   45   26   29 o   10.980   2.0280   6.9430   3.0500   15.020   2.6740 -8.080000 4.056000 
1 1 1   45   27    0 o   9.3840   3.4280   9.3840   3.4280   9.3840   3.4280 0.000000 0.000000 
1 1 1   45   27    1 o   37.760   0.8175   38.200   1.1070   37.330   1.2030 0.8698000 1.635000 
1 1 1   45   27    2 o   8.5360   2.2880   8.8810   3.2730   8.1910   3.1970 0.6905000 4.575000 
1 1 1   45   27    3 o   28.290   1.1270   28.870   1.7200   27.720   1.4560 1.151000 2.253000 
1 1 1   45   27    4 o   10.950   2.3440   9.5160   3.4880   12.380   3.1340 -2.864000 4.689000 
1 1 1   45   27    5 o   22.160   1.4480   22.510   1.9170   21.810   2.1700 0.6932000 2.896000 
1 1 1   45   27    6 o   8.4480   2.4380   8.1130   3.3730   8.7830   3.5220 -0.6701000 4.876000 
1 1 1   45   27    7 o   8.0000   2.3400   7.5670   3.2090   8.4330   3.4060 -0.8659000 4.680000 
1 1 1   45   27    8 o   18.830   1.7700   16.880   2.8660   20.780   2.0780 -3.901000 3.541000 
1 1 1   45   27    9 f   14.400   2.0290   12.650   3.1230   16.160   2.5910 -3.517000 4.058000 
1 1 1   45   27   10 o   10.190   2.4230   10.070   3.3960   10.310   3.4560 -0.2380000 4.845000 
1 1 1   45   27   11 o   28.660   1.1630   26.110   1.9240   31.200   1.3060 -5.088000 2.326000 
1 1 1   45   27   12 o   33.470   0.8742   33.430   1.2680   33.500   1.2040 -0.7845000E-01 1.748000 
1 1 1   45   27   13 o   27.160   1.0640   26.340   1.5700   27.980   1.4370 -1.640000 2.128000 
1 1 1   45   27   14 o   28.420   0.9751   28.210   1.3600   28.630   1.3970 -0.4210000 1.950000 
1 1 1   45   27   15 o   24.900   1.1030   24.890   1.5210   24.910   1.5980 -0.2642000E-01 2.206000 
1 1 1   45   27   16 o   20.310   1.4290   19.220   2.1310   21.410   1.9030 -2.192000 2.857000 
1 1 1   45   27   17 f   13.080   2.5310   13.610   3.6580   12.540   3.5000 1.077000 5.063000 
1 1 1   45   27   18 o   11.960   2.4360   8.1730   3.7030   15.740   3.1670 -7.568000 4.873000 
1 1 1   45   27   19 o   8.4790   3.2910  ?   ?    8.4790   3.2910      ?      ? 
1 1 1   45   27   20 o   7.2240   2.2560   6.5470   3.0650   7.9010   3.3120 -1.355000 4.513000 
1 1 1   45   27   21 o   8.8480   2.3440   10.900   3.5700   6.7910   3.0380 4.112000 4.688000 
1 1 1   45   27   22 o   16.610   1.6200   16.250   2.4310   16.970   2.1430 -0.7183000 3.240000 
1 1 1   45   27   23 o   8.0310   2.1850   7.5530   3.0400   8.5090   3.1380 -0.9555000 4.369000 
1 1 1   45   27   24 o   9.6320   2.2990   9.4600   3.2660   9.8040   3.2360 -0.3443000 4.598000 
1 1 1   45   27   25 o   10.510   2.2580   9.5260   3.2400   11.500   3.1450 -1.978000 4.516000 
1 1 1   45   27   26 o   16.370   1.7030   15.530   2.5330   17.200   2.2760 -1.673000 3.405000 
1 1 1   45   27   27 o   8.8620   2.3220   9.4520   3.3630   8.2720   3.2040 1.180000 4.645000 
1 1 1   45   27   28 o   10.740   2.2960   12.130   3.1930   9.3450   3.2990 2.785000 4.591000 
1 1 1   45   28    0 o   5.3060   2.5420   5.3060   2.5420   5.3060   2.5420 0.000000 0.000000 
1 1 1   45   28    1 o   25.870   1.1060   25.310   1.6150   26.430   1.5110 -1.118000 2.212000 
1 1 1   45   28    2 o   6.9130   2.0360   4.7170   2.3310   9.1090   3.3380 -4.392000 4.072000 
1 1 1   45   28    3 o   9.7350   2.3310   10.650   3.3450   8.8170   3.2470 1.836000 4.662000 
1 1 1   45   28    4 o   7.2040   2.0780   5.1600   2.4990   9.2480   3.3210 -4.088000 4.156000 
1 1 1   45   28    5 o   29.090   1.0110   27.800   1.4750   30.380   1.3840 -2.580000 2.023000 
1 1 1   45   28    6 o   17.950   1.6620   18.690   2.4350   17.210   2.2640 1.477000 3.325000 
1 1 1   45   28    7 o   7.8290   2.1680   6.1030   2.7860   9.5560   3.3240 -3.453000 4.337000 
1 1 1   45   28    8 o   28.880   0.9422   29.000   1.3150   28.760   1.3500 0.2407000 1.884000 
1 1 1   45   28    9 o   20.030   1.4350   18.310   2.1690   21.750   1.8790 -3.435000 2.870000 
1 1 1   45   28   10 o   12.840   2.1470   14.440   2.8030   11.230   3.2530 3.214000 4.294000 
1 1 1   45   28   11 o   14.430   1.9730   17.370   2.2270   11.500   3.2580 5.870000 3.946000 
1 1 1   45   28   12 o   24.680   1.1500   23.200   1.7280   26.150   1.5170 -2.955000 2.299000 
1 1 1   45   28   13 o   28.690   1.0090   28.530   1.4160   28.860   1.4370 -0.3278000 2.017000 
1 1 1   45   28   14 o   14.700   2.0710   14.870   2.9370   14.540   2.9200 0.3278000 4.142000 
1 1 1   45   28   15 o   26.780   1.2490   29.450   1.4740   24.110   2.0180 5.333000 2.499000 
1 1 1   45   28   16 o   34.760   0.8379   35.990   1.1100   33.530   1.2550 2.461000 1.676000 
1 1 1   45   28   17 f   12.120   2.2090   11.430   3.0100   12.820   3.2350 -1.397000 4.418000 
1 1 1   45   28   18 o   7.8080   2.1410   5.4040   2.5970   10.210   3.4030 -4.808000 4.281000 
1 1 1   45   28   19 o   17.140   1.7400   18.900   2.1200   15.370   2.7610 3.526000 3.481000 
1 1 1   45   28   20 f   8.4880   2.2730   9.8760   3.3840   7.0990   3.0350 2.778000 4.546000 
1 1 1   45   28   21 o   11.970   2.2280   12.110   3.2670   11.830   3.0290 0.2802000 4.455000 
1 1 1   45   28   22 o   5.6920   1.8530   6.5380   2.8620   4.8460   2.3540 1.692000 3.706000 
1 1 1   45   28   23 o   9.8520   2.3120   9.5220   3.2720   10.180   3.2680 -0.6608000 4.624000 
1 1 1   45   28   24 o   9.8680   2.1580   7.6010   3.0670   12.140   3.0380 -4.534000 4.317000 
1 1 1   45   28   25 o   14.090   2.0260   13.010   3.0250   15.170   2.6970 -2.157000 4.052000 
1 1 1   45   28   26 o   38.580   0.7666   37.280   1.0950   39.880   1.0730 -2.594000 1.533000 
1 1 1   45   29    0 f   27.830   1.5660   27.830   1.5660   27.830   1.5660 0.000000 0.000000 
1 1 1   45   29    1 o   13.360   2.1380   12.680   3.1720   14.040   2.8690 -1.361000 4.277000 
1 1 1   45   29    2 o   25.390   1.1120   24.430   1.6830   26.350   1.4530 -1.922000 2.224000 
1 1 1   45   29    3 o   22.050   1.2900   23.220   1.7750   20.880   1.8730 2.336000 2.580000 
1 1 1   45   29    4 o   11.900   2.1500   10.350   3.2150   13.440   2.8560 -3.095000 4.301000 
1 1 1   45   29    5 o   14.290   1.9660   13.640   2.9810   14.940   2.5660 -1.305000 3.933000 
1 1 1   45   29    6 o   21.320   1.3650   21.370   1.9070   21.270   1.9540 0.9252000E-01 2.730000 
1 1 1   45   29    7 o   6.1200   1.9720   6.0880   2.7780   6.1520   2.8000 -0.6406000E-01 3.944000 
1 1 1   45   29    8 o   12.230   2.2320   10.700   3.3070   13.750   2.9990 -3.041000 4.465000 
1 1 1   45   29    9 o   16.760   1.7130   16.010   2.6110   17.520   2.2180 -1.508000 3.426000 
1 1 1   45   29   10 o   10.040   2.3660   9.3060   3.4300   10.770   3.2590 -1.460000 4.731000 
1 1 1   45   29   11 o   16.540   1.7780   17.610   2.5270   15.480   2.5010 2.125000 3.555000 
1 1 1   45   29   12 o   31.980   0.9683   34.140   1.4220   29.820   1.3150 4.316000 1.937000 
1 1 1   45   29   13 o   7.6520   2.2530   9.8410   3.6880   5.4640   2.5910 4.377000 4.507000 
1 1 1   45   29   14 o   23.100   1.7630   25.520   2.3220   20.690   2.6530 4.826000 3.525000 
1 1 1   45   29   15 o   11.010   3.6230   11.010   3.6230  ?   ?       ?      ? 
1 1 1   45   29   16 f   15.070   2.2720   13.250   3.6470   16.890   2.7110 -3.641000 4.544000 
1 1 1   45   29   17 o   9.5110   2.3440   9.6120   3.2230   9.4110   3.4040 0.2016000 4.688000 
1 1 1   45   29   18 o   7.2430   2.1430   5.8280   2.6690   8.6590   3.3540 -2.831000 4.286000 
1 1 1   45   29   19 o   19.410   1.4230   19.670   1.9020   19.160   2.1180 0.5080000 2.847000 
1 1 1   45   29   20 o   6.3360   1.9970   6.3460   2.8200   6.3260   2.8300 0.2014000E-01 3.995000 
1 1 1   45   29   21 o   9.3830   2.2510   10.270   3.2710   8.4930   3.0940 1.778000 4.503000 
1 1 1   45   29   22 o   14.160   1.9730   14.790   2.7750   13.520   2.8060 1.274000 3.946000 
1 1 1   45   29   23 o   7.8650   2.1830   6.7620   2.9360   8.9690   3.2320 -2.207000 4.367000 
1 1 1   45   29   24 o   24.620   1.1420   23.830   1.6610   25.420   1.5690 -1.582000 2.285000 
1 1 1   45   29   25 o   9.7610   2.2930   9.8950   3.2700   9.6270   3.2140 0.2675000 4.585000 
1 1 1   45   30    0 o   12.780   3.2090   12.780   3.2090   12.780   3.2090 0.000000 0.000000 
1 1 1   45   30    1 o   21.420   1.3610   20.380   2.0440   22.450   1.7980 -2.072000 2.723000 
1 1 1   45   30    2 o   25.120   1.1000   26.110   1.5100   24.130   1.6000 1.981000 2.201000 
1 1 1   45   30    3 o   14.700   1.8980   15.540   2.5940   13.870   2.7720 1.674000 3.797000 
1 1 1   45   30    4 o   10.690   2.2120   13.800   3.0600   7.5830   3.1950 6.213000 4.424000 
1 1 1   45   30    5 f   13.350   2.1290   12.040   3.1220   14.660   2.8940 -2.613000 4.257000 
1 1 1   45   30    6 o   21.440   1.3960   19.020   2.2000   23.850   1.7210 -4.827000 2.793000 
1 1 1   45   30    7 o   11.520   2.2640   9.4470   3.2870   13.600   3.1140 -4.150000 4.528000 
1 1 1   45   30    8 o   25.190   1.2670   25.180   1.9500   25.210   1.6170 -0.2689000E-01 2.534000 
1 1 1   45   30    9 o   7.0910   3.1550  ?   ?    7.0910   3.1550      ?      ? 
1 1 1   45   30   10 o   25.200   1.1640   28.220   1.4690   22.190   1.8060 6.036000 2.328000 
1 1 1   45   30   11 o   42.200   1.1240   36.210   1.6830   48.180   1.4890 -11.97000 2.248000 
1 1 1   45   30   12 o   20.170   1.5100   17.720   2.4510   22.610   1.7660 -4.894000 3.021000 
1 1 1   45   30   13 o   16.080   3.4250  ?   ?    16.080   3.4250      ?      ? 
1 1 1   45   30   14 o   20.230   1.6050   21.930   2.1530   18.520   2.3810 3.406000 3.210000 
1 1 1   45   30   15 o   7.1490   2.1330   7.0040   3.0020   7.2940   3.0310 -0.2897000 4.266000 
1 1 1   45   30   16 o   6.6010   2.0060   7.7230   3.0790   5.4780   2.5720 2.245000 4.012000 
1 1 1   45   30   17 o   21.950   1.2130   22.850   1.5730   21.050   1.8480 1.801000 2.427000 
1 1 1   45   30   18 o   8.2800   2.1120   5.8410   2.7110   10.720   3.2400 -4.879000 4.225000 
1 1 1   45   30   19 o   17.680   1.5150   16.790   2.1980   18.570   2.0870 -1.778000 3.031000 
1 1 1   45   30   20 o   8.8100   1.9900   12.040   2.9880   5.5840   2.6280 6.452000 3.980000 
1 1 1   45   30   21 o   15.770   1.7380   16.880   2.2380   14.650   2.6600 2.235000 3.476000 
1 1 1   45   30   22 o   15.640   1.7110   14.710   2.6010   16.570   2.2240 -1.866000 3.422000 
1 1 1   45   30   23 o   9.5240   2.2480   8.5970   3.1490   10.450   3.2090 -1.853000 4.496000 
1 1 1   45   30   24 o   21.300   1.5350   22.760   1.8360   19.840   2.4610 2.920000 3.070000 
1 1 1   45   31    0 o   6.2930   2.9320   6.2930   2.9320   6.2930   2.9320 0.000000 0.000000 
1 1 1   45   31    1 o   9.2310   2.6830   9.5700   3.8820   8.8930   3.7060 0.6771000 5.367000 
1 1 1   45   31    2 o   6.3560   2.9420  ?   ?    6.3560   2.9420      ?      ? 
1 1 1   45   31    3 o   5.5230   2.7210   5.5230   2.7210  ?   ?       ?      ? 
1 1 1   45   31    4 f   13.860   2.1230   18.540   2.6990   9.1890   3.2790 9.346000 4.247000 
1 1 1   45   31    5 o   22.700   1.5460   22.580   2.2770   22.820   2.0930 -0.2360000 3.093000 
1 1 1   45   31    6 o   28.530   1.1520   29.010   1.6740   28.040   1.5840 0.9751000 2.305000 
1 1 1   45   31    7 o   39.470   1.2590  ?   ?    39.470   1.2590      ?      ? 
1 1 1   45   31    8 o   15.840   2.0170   13.950   3.0670   17.730   2.6220 -3.778000 4.035000 
1 1 1   45   31    9 o   7.2630   2.2180   9.0650   3.5560   5.4600   2.6520 3.605000 4.436000 
1 1 1   45   31   10 f   14.440   2.1100   11.580   3.3370   17.300   2.5830 -5.718000 4.220000 
1 1 1   45   31   11 o   17.710   1.7110   21.520   1.6940   13.910   2.9740 7.611000 3.422000 
1 1 1   45   31   12 o   7.5840   2.2560   7.0080   3.0660   8.1610   3.3090 -1.153000 4.512000 
1 1 1   45   31   13 o   9.5740   2.2460   8.5510   3.1470   10.600   3.2060 -2.046000 4.492000 
1 1 1   45   31   14 o   11.570   2.1730   10.120   3.1120   13.010   3.0330 -2.886000 4.346000 
1 1 1   45   31   15 o   8.8720   2.2420   9.5980   3.1890   8.1460   3.1520 1.452000 4.484000 
1 1 1   45   31   16 o   15.500   1.7140   16.110   2.3010   14.890   2.5420 1.222000 3.429000 
1 1 1   45   31   17 o   13.050   2.0020   11.830   2.9230   14.280   2.7350 -2.454000 4.003000 
1 1 1   45   31   18 o   12.150   2.0830   14.420   2.5500   9.8850   3.2950 4.530000 4.166000 
1 1 1   45   31   19 o   19.260   1.4240   16.400   2.3050   22.110   1.6730 -5.712000 2.848000 
1 1 1   45   31   20 o   8.4050   1.9700   11.530   3.0410   5.2810   2.5060 6.249000 3.940000 
1 1 1   45   31   21 o   6.8560   2.0550   5.3950   2.5860   8.3170   3.1940 -2.923000 4.109000 
1 1 1   45   31   22 o   12.220   2.1980   13.650   3.0050   10.790   3.2090 2.855000 4.397000 
1 1 1   45   32    0 o   26.290   2.1790   26.290   2.1790   26.290   2.1790 0.000000 0.000000 
1 1 1   45   32    1 o   15.080   1.7570   5.4430   2.7200   24.720   2.2260 -19.27000 3.515000 
1 1 1   45   32    2 o   9.8610   2.3690   13.100   3.6500   6.6170   3.0210 6.487000 4.738000 
1 1 1   45   32    3 o   5.2810   2.5820  ?   ?    5.2810   2.5820      ?      ? 
1 1 1   45   32    4 o   8.9770   2.5330   10.150   3.8280   7.8020   3.3190 2.349000 5.067000 
1 1 1   45   32    5 o   12.780   2.3340   16.250   3.1530   9.2990   3.4420 6.955000 4.668000 
1 1 1   45   32    6 o   22.650   1.6060   24.110   2.4310   21.190   2.0980 2.920000 3.211000 
1 1 1   45   32    7 o   6.8070   2.1250   5.9790   2.7590   7.6350   3.2320 -1.655000 4.249000 
1 1 1   45   32    8 o   14.890   1.9330   14.500   2.7840   15.270   2.6820 -0.7685000 3.866000 
1 1 1   45   32    9 o   19.240   1.5690   22.190   1.8300   16.290   2.5490 5.899000 3.138000 
1 1 1   45   32   10 o   12.140   2.1810   11.770   3.1980   12.520   2.9650 -0.7493000 4.361000 
1 1 1   45   32   11 o   23.730   1.1840   24.420   1.6640   23.040   1.6850 1.380000 2.369000 
1 1 1   45   32   12 o   16.010   1.6650   14.130   2.6070   17.890   2.0710 -3.757000 3.329000 
1 1 1   45   32   13 o   29.460   0.9968   28.960   1.5650   29.960   1.2350 -0.9989000 1.994000 
1 1 1   45   32   14 o   23.510   1.1190   23.110   1.6370   23.910   1.5250 -0.8055000 2.237000 
1 1 1   45   32   15 f   8.7370   2.2390   9.3330   3.2080   8.1410   3.1230 1.192000 4.477000 
1 1 1   45   32   16 o   17.560   1.4870   17.730   1.9650   17.380   2.2330 0.3436000 2.974000 
1 1 1   45   32   17 o   9.9660   2.3550   10.200   3.3330   9.7290   3.3280 0.4739000 4.710000 
1 1 1   45   32   18 o   8.5790   2.1560   6.7030   2.9780   10.450   3.1200 -3.750000 4.313000 
1 1 1   45   32   19 o   6.7910   2.0870   7.6720   3.1880   5.9110   2.6960 1.762000 4.175000 
1 1 1   45   32   20 o   15.320   1.6780   14.620   2.3520   16.020   2.3930 -1.402000 3.355000 
1 1 1   45   33    0 o   4.9230   2.4210   4.9230   2.4210   4.9230   2.4210 0.000000 0.000000 
1 1 1   45   33    1 o   6.7230   2.0830   5.6040   2.6370   7.8430   3.2250 -2.238000 4.166000 
1 1 1   45   33    2 o   6.1510   1.9350   7.6090   3.1060   4.6930   2.3080 2.916000 3.869000 
1 1 1   45   33    3 o   19.240   1.5000   16.410   2.4370   22.060   1.7480 -5.648000 2.999000 
1 1 1   45   33    4 o   8.1240   2.2490   8.5040   3.2150   7.7450   3.1450 0.7594000 4.498000 
1 1 1   45   33    5 o   16.380   1.7110   18.250   2.1160   14.510   2.6890 3.749000 3.422000 
1 1 1   45   33    6 o   17.750   1.6250   18.880   2.1940   16.620   2.3980 2.261000 3.250000 
1 1 1   45   33    7 f   18.700   1.4880   20.250   1.9000   17.150   2.2900 3.099000 2.976000 
1 1 1   45   33    8 o   28.240   1.0050   27.250   1.5020   29.240   1.3370 -1.984000 2.011000 
1 1 1   45   33    9 o   11.060   2.1920   12.990   2.9180   9.1390   3.2720 3.850000 4.384000 
1 1 1   45   33   10 o   19.300   1.4240   21.140   1.8390   17.460   2.1750 3.680000 2.849000 
1 1 1   45   33   11 o   32.950   0.8420   33.000   1.1890   32.910   1.1930 0.8503000E-01 1.684000 
1 1 1   45   33   12 o   18.160   1.6900   17.400   2.7430   18.930   1.9750 -1.536000 3.380000 
1 1 1   45   33   13 o   34.970   0.8513   34.300   1.2860   35.640   1.1160 -1.337000 1.703000 
1 1 1   45   33   14 o   13.370   1.8180   11.500   2.8110   15.240   2.3060 -3.744000 3.636000 
1 1 1   45   33   15 o   8.5360   2.0890   10.270   2.9930   6.8060   2.9150 3.460000 4.178000 
1 1 1   45   33   16 o   17.970   1.4070   19.500   1.7380   16.440   2.2140 3.061000 2.815000 
1 1 1   45   33   17 o   7.3250   2.0790   7.4630   2.9170   7.1880   2.9640 0.2748000 4.159000 
1 1 1   45   33   18 o   6.6390   2.0070   7.0260   2.8940   6.2510   2.7830 0.7748000 4.015000 
1 1 1   45   34    0 o   13.000   3.0920   13.000   3.0920   13.000   3.0920 0.000000 0.000000 
1 1 1   45   34    1 o   9.0000   2.3070   9.6320   3.3640   8.3690   3.1570 1.263000 4.613000 
1 1 1   45   34    2 o   26.460   1.0380   24.760   1.5380   28.170   1.3930 -3.413000 2.076000 
1 1 1   45   34    3 o   15.840   1.7710   13.070   2.8370   18.610   2.1200 -5.543000 3.542000 
1 1 1   45   34    4 o   32.630   0.8882   32.300   1.2510   32.950   1.2610 -0.6568000 1.776000 
1 1 1   45   34    5 o   7.5980   2.2240   8.4470   3.3260   6.7490   2.9530 1.698000 4.448000 
1 1 1   45   34    6 f   20.680   1.2450   20.830   1.7240   20.530   1.7960 0.2933000 2.489000 
1 1 1   45   34    7 o   9.4870   2.2140   9.5150   3.0040   9.4600   3.2530 0.5504000E-01 4.428000 
1 1 1   45   34    8 o   15.040   1.7480   15.700   2.2640   14.370   2.6650 1.330000 3.496000 
1 1 1   45   34    9 o   10.030   2.2040   10.960   2.9760   9.0960   3.2530 1.860000 4.408000 
1 1 1   45   34   10 o   14.080   1.8740   14.240   2.5880   13.910   2.7120 0.3355000 3.748000 
1 1 1   45   34   11 o   24.750   1.0550   24.850   1.4160   24.660   1.5650 0.1851000 2.110000 
1 1 1   45   34   12 o   16.440   1.7520   14.420   2.8730   18.470   2.0050 -4.049000 3.503000 
1 1 1   45   34   13 o   27.110   1.0370   28.940   1.3570   25.270   1.5700 3.679000 2.075000 
1 1 1   45   34   14 o   11.620   2.1720   12.670   3.1490   10.560   2.9910 2.108000 4.343000 
1 1 1   45   34   15 o   9.5430   2.4360   9.8410   3.5490   9.2460   3.3380 0.5955000 4.872000 
1 1 1   45   35    0 o   10.310   3.6660   10.310   3.6660   10.310   3.6660 0.000000 0.000000 
1 1 1   45   35    1 f   14.600   3.3980   14.600   3.3980  ?   ?       ?      ? 
1 1 1   45   35    2 o   15.810   2.1790   12.740   3.5620   18.890   2.5120 -6.149000 4.359000 
1 1 1   45   35    3 o   25.920   1.3670   26.710   1.9510   25.120   1.9160 1.588000 2.735000 
1 1 1   45   35    4 o   20.020   2.0760   25.700   1.8830   14.340   3.7010 11.36000 4.153000 
1 1 1   45   35    5 o   19.150   1.8770   19.010   2.5930   19.290   2.7150 -0.2804000 3.755000 
1 1 1   45   35    6 o   11.350   2.7610   11.290   3.5750   11.410   4.2090 -0.1277000 5.522000 
1 1 1   45   35    7 o   10.020   2.9210   9.3580   3.9820   10.680   4.2750 -1.318000 5.842000 
1 1 1   45   35    8 o   15.950   2.6630   13.160   4.0940   18.740   3.4070 -5.580000 5.326000 
1 1 1   45   35    9 o   7.4340   2.4400   7.1640   3.3470   7.7040   3.5520 -0.5406000 4.880000 
1 1 1   45   35   10 o   9.2900   2.7680   8.1980   3.5800   10.380   4.2220 -2.185000 5.535000 
1 1 1   45   35   11 o   30.550   1.4680   30.000   2.0640   31.090   2.0880 -1.087000 2.936000 
1 1 1   45   35   12 o   24.610   2.0190   23.810   2.8520   25.400   2.8580 -1.592000 4.038000 
1 1 1   45   36    6 o   16.590   4.1440   16.590   4.1440  ?   ?       ?      ? 
1 1 1   45   36    7 o   9.7230   2.7430   11.570   4.0690   7.8710   3.6790 3.703000 5.486000 
1 1 1   45   36    8 o   8.9010   2.7010   8.1780   3.6540   9.6240   3.9790 -1.446000 5.402000 
1 1 1   46    0    0 o   82.190   1.1770   82.190   1.1770   82.190   1.1770 0.000000 0.000000 
1 1 1   46    0    1 o   14.210   3.2270   14.210   3.2270   14.210   3.2270 0.000000 0.000000 
1 1 1   46    0    2 f   68.420   0.8716   68.420   0.8716   68.420   0.8716 0.000000 0.000000 
1 1 1   46    0    3 o   10.660   3.5660   10.660   3.5660   10.660   3.5660 0.000000 0.000000 
1 1 1   46    0    4 o   57.480   0.9088   57.480   0.9088   57.480   0.9088 0.000000 0.000000 
1 1 1   46    0    5 o   80.660   0.8301   80.660   0.8301   80.660   0.8301 0.000000 0.000000 
1 1 1   46    0    6 o   31.390   1.7040   31.390   1.7040   31.390   1.7040 0.000000 0.000000 
1 1 1   46    0    7 o   10.810   4.1600   10.810   4.1600   10.810   4.1600 0.000000 0.000000 
1 1 1   46    0    8 o   68.910   0.8543   68.910   0.8543   68.910   0.8543 0.000000 0.000000 
1 1 1   46    0    9 o   59.570   1.0520   59.570   1.0520   59.570   1.0520 0.000000 0.000000 
1 1 1   46    0   10 o   6.1090   2.9290   6.1090   2.9290   6.1090   2.9290 0.000000 0.000000 
1 1 1   46    0   11 o   78.360   0.8387   78.360   0.8387   78.360   0.8387 0.000000 0.000000 
1 1 1   46    0   12 o  110.600   0.8753  110.600   0.8753  110.600   0.8753 0.000000 0.000000 
1 1 1   46    0   13 o   17.570   2.4290   17.570   2.4290   17.570   2.4290 0.000000 0.000000 
1 1 1   46    0   14 o   8.0520   3.2740   8.0520   3.2740   8.0520   3.2740 0.000000 0.000000 
1 1 1   46    0   15 o   24.650   1.7340   24.650   1.7340   24.650   1.7340 0.000000 0.000000 
1 1 1   46    0   16 o   36.060   1.2390   36.060   1.2390   36.060   1.2390 0.000000 0.000000 
1 1 1   46    0   17 o   48.840   0.9516   48.840   0.9516   48.840   0.9516 0.000000 0.000000 
1 1 1   46    0   18 o   42.500   1.0910   42.500   1.0910   42.500   1.0910 0.000000 0.000000 
1 1 1   46    0   19 o   39.900   1.0950   39.900   1.0950   39.900   1.0950 0.000000 0.000000 
1 1 1   46    0   20 o   18.810   2.2100   18.810   2.2100   18.810   2.2100 0.000000 0.000000 
1 1 1   46    0   21 o   5.3410   2.5440   5.3410   2.5440   5.3410   2.5440 0.000000 0.000000 
1 1 1   46    0   22 o   8.7350   3.2530   8.7350   3.2530   8.7350   3.2530 0.000000 0.000000 
1 1 1   46    0   23 o   35.020   1.1840   35.020   1.1840   35.020   1.1840 0.000000 0.000000 
1 1 1   46    0   24 o   10.610   3.2620   10.610   3.2620   10.610   3.2620 0.000000 0.000000 
1 1 1   46    0   25 o   40.450   1.0680   40.450   1.0680   40.450   1.0680 0.000000 0.000000 
1 1 1   46    0   26 o   8.0510   3.2490   8.0510   3.2490   8.0510   3.2490 0.000000 0.000000 
1 1 1   46    0   27 o   25.390   1.5900   25.390   1.5900   25.390   1.5900 0.000000 0.000000 
1 1 1   46    0   28 o   9.2450   3.2910   9.2450   3.2910   9.2450   3.2910 0.000000 0.000000 
1 1 1   46    0   29 o   27.890   1.4360   27.890   1.4360   27.890   1.4360 0.000000 0.000000 
1 1 1   46    0   30 o   69.630   0.8081   69.630   0.8081   69.630   0.8081 0.000000 0.000000 
1 1 1   46    0   31 o   37.870   1.1440   37.870   1.1440   37.870   1.1440 0.000000 0.000000 
1 1 1   46    0   32 o   6.6570   2.9260   6.6570   2.9260   6.6570   2.9260 0.000000 0.000000 
1 1 1   46    0   33 f   4.7350   2.3280   4.7350   2.3280   4.7350   2.3280 0.000000 0.000000 
1 1 1   46    0   34 o   4.7570   2.3430   4.7570   2.3430   4.7570   2.3430 0.000000 0.000000 
1 1 1   46    0   35 o   10.910   3.2300   10.910   3.2300   10.910   3.2300 0.000000 0.000000 
1 1 1   46    0   36 o   7.4500   3.0500   7.4500   3.0500   7.4500   3.0500 0.000000 0.000000 
1 1 1   46    0   37 o   7.2840   3.0030   7.2840   3.0030   7.2840   3.0030 0.000000 0.000000 
1 1 1   46    0   38 o   10.970   3.0980   10.970   3.0980   10.970   3.0980 0.000000 0.000000 
1 1 1   46    0   39 o   14.070   2.7000   14.070   2.7000   14.070   2.7000 0.000000 0.000000 
1 1 1   46    0   40 f   13.140   3.8550   13.140   3.8550   13.140   3.8550 0.000000 0.000000 
1 1 1   46    1    0 o  105.900   0.8760  105.900   0.8760  105.900   0.8760 0.000000 0.000000 
1 1 1   46    1    1 o   33.040   1.0010   34.370   1.3370   31.710   1.4900 2.657000 2.002000 
1 1 1   46    1    2 o   65.090   0.6282   65.450   0.8893   64.740   0.8875 0.7096000 1.256000 
1 1 1   46    1    3 o   10.970   2.4220   13.040   3.4250   8.8960   3.4260 4.143000 4.845000 
1 1 1   46    1    4 o   67.320   0.6035   67.260   0.8568   67.380   0.8502 -0.1134000 1.207000 
1 1 1   46    1    5 o   47.450   0.7259   48.110   1.0200   46.780   1.0330 1.321000 1.452000 
1 1 1   46    1    6 o   34.720   0.9967   35.600   1.4900   33.850   1.3240 1.748000 1.993000 
1 1 1   46    1    7 o   40.070   1.2760   49.370   1.3880   30.760   2.1410 18.61000 2.552000 
1 1 1   46    1    8 o   62.240   0.6863   63.640   0.8941   60.850   1.0410 2.781000 1.373000 
1 1 1   46    1    9 o   51.780   0.6977   52.960   0.9775   50.590   0.9958 2.378000 1.395000 
1 1 1   46    1   10 o   36.370   0.8890   36.590   1.2690   36.140   1.2450 0.4474000 1.778000 
1 1 1   46    1   11 o   81.780   0.5873   81.590   0.8353   81.960   0.8257 -0.3650000 1.175000 
1 1 1   46    1   12 o   90.290   0.5829   90.000   0.8209   90.590   0.8277 -0.5857000 1.166000 
1 1 1   46    1   13 o   14.200   2.1590   14.680   2.9490   13.730   3.1540 0.9473000 4.318000 
1 1 1   46    1   14 o   39.490   0.8083   39.950   1.1420   39.020   1.1440 0.9334000 1.617000 
1 1 1   46    1   15 o   34.780   0.8988   36.680   1.2090   32.870   1.3300 3.810000 1.798000 
1 1 1   46    1   16 o   20.530   1.4540   20.050   2.0950   21.000   2.0170 -0.9443000 2.909000 
1 1 1   46    1   17 o   39.920   0.7919   39.750   1.1390   40.100   1.1010 -0.3459000 1.584000 
1 1 1   46    1   18 o   44.620   0.7321   45.080   1.0400   44.160   1.0310 0.9138000 1.464000 
1 1 1   46    1   19 o   61.030   0.5946   61.600   0.8380   60.460   0.8437 1.144000 1.189000 
1 1 1   46    1   20 o   37.620   0.8092   39.040   1.1060   36.200   1.1820 2.844000 1.618000 
1 1 1   46    1   21 o   18.230   1.6660   14.680   2.7830   21.790   1.8320 -7.114000 3.332000 
1 1 1   46    1   22 o   18.580   1.5000   18.810   2.0570   18.340   2.1840 0.4722000 3.000000 
1 1 1   46    1   23 o   22.070   1.2650   20.410   1.9280   23.730   1.6380 -3.317000 2.529000 
1 1 1   46    1   24 o   11.030   2.1250   13.840   2.7740   8.2260   3.2210 5.614000 4.251000 
1 1 1   46    1   25 f   39.810   0.7700   40.490   1.0670   39.130   1.1110 1.360000 1.540000 
1 1 1   46    1   26 o   11.180   2.3030   12.180   3.2290   10.180   3.2840 2.003000 4.606000 
1 1 1   46    1   27 o   27.560   1.0360   28.440   1.4310   26.670   1.4980 1.770000 2.071000 
1 1 1   46    1   28 o   25.190   1.1160   25.090   1.5770   25.290   1.5810 -0.1948000 2.233000 
1 1 1   46    1   29 o   15.690   1.8550   17.170   2.3830   14.210   2.8450 2.955000 3.711000 
1 1 1   46    1   30 o   53.410   0.6263   53.380   0.8854   53.440   0.8859 -0.6202000E-01 1.253000 
1 1 1   46    1   31 o   34.220   0.8504   34.700   1.1900   33.730   1.2160 0.9723000 1.701000 
1 1 1   46    1   32 o   14.090   1.9580   11.710   3.1490   16.470   2.3300 -4.759000 3.917000 
1 1 1   46    1   33 o   6.4210   2.0570   7.5530   3.2460   5.2890   2.5280 2.264000 4.114000 
1 1 1   46    1   34 o   12.400   2.4850   13.320   3.4220   11.490   3.6040 1.829000 4.970000 
1 1 1   46    1   35 o   11.640   2.1930   13.470   2.9120   9.8140   3.2790 3.651000 4.386000 
1 1 1   46    1   36 o   12.600   2.0550   14.810   2.5410   10.390   3.2300 4.420000 4.110000 
1 1 1   46    1   37 o   12.380   2.0820   13.210   2.7740   11.540   3.1040 1.668000 4.163000 
1 1 1   46    1   38 o   9.6380   2.2160   8.3330   3.1380   10.940   3.1300 -2.609000 4.432000 
1 1 1   46    1   39 o   11.270   2.1720   9.9320   3.2000   12.620   2.9390 -2.686000 4.345000 
1 1 1   46    1   40 o   15.690   3.3350   15.900   4.6370   15.480   4.7930 0.4132000 6.669000 
1 1 1   46    2    0 f   40.900   1.1850   40.900   1.1850   40.900   1.1850 0.000000 0.000000 
1 1 1   46    2    1 o   51.370   0.6993   51.800   0.9695   50.950   1.0080 0.8519000 1.399000 
1 1 1   46    2    2 o   87.550   0.5910   87.620   0.8294   87.480   0.8423 0.1441000 1.182000 
1 1 1   46    2    3 o   33.500   0.9813   33.480   1.4200   33.520   1.3550 -0.4226000E-01 1.963000 
1 1 1   46    2    4 o   96.310   0.5963   96.510   0.8441   96.100   0.8426 0.4126000 1.193000 
1 1 1   46    2    5 o   10.150   2.2580   13.300   3.3060   6.9970   3.0760 6.298000 4.516000 
1 1 1   46    2    6 o   40.950   0.8070   41.660   1.1510   40.230   1.1310 1.432000 1.614000 
1 1 1   46    2    7 o   17.240   2.6310   19.220   3.2940   15.250   4.1020 3.972000 5.261000 
1 1 1   46    2    8 o   59.170   0.6426   59.100   0.9275   59.230   0.8896 -0.1312000 1.285000 
1 1 1   46    2    9 o   38.110   1.0090   38.240   1.4020   37.990   1.4530 0.2499000 2.019000 
1 1 1   46    2   10 o   75.860   0.5862   76.750   0.8350   74.970   0.8230 1.784000 1.172000 
1 1 1   46    2   11 o   58.620   0.6281   58.490   0.8964   58.750   0.8800 -0.2678000 1.256000 
1 1 1   46    2   12 o   72.040   0.5883   71.310   0.8299   72.780   0.8340 -1.462000 1.177000 
1 1 1   46    2   13 o   27.410   1.1320   28.510   1.5350   26.300   1.6640 2.217000 2.264000 
1 1 1   46    2   14 o   42.940   0.7613   42.310   1.0880   43.580   1.0660 -1.266000 1.523000 
1 1 1   46    2   15 o   47.160   0.6963   47.320   0.9812   47.000   0.9883 0.3175000 1.393000 
1 1 1   46    2   16 o   67.940   0.5857   68.180   0.8223   67.700   0.8343 0.4796000 1.171000 
1 1 1   46    2   17 o   40.220   0.8093   40.080   1.1440   40.360   1.1450 -0.2836000 1.619000 
1 1 1   46    2   18 o   59.280   0.6036   59.490   0.8604   59.060   0.8468 0.4298000 1.207000 
1 1 1   46    2   19 o   70.880   0.5671   71.230   0.8093   70.530   0.7947 0.7007000 1.134000 
1 1 1   46    2   20 o   43.460   0.7007   43.970   0.9853   42.950   0.9964 1.019000 1.401000 
1 1 1   46    2   21 o   18.450   1.5080   18.770   2.1230   18.130   2.1410 0.6423000 3.015000 
1 1 1   46    2   22 o   40.860   0.7111   41.250   1.0010   40.480   1.0110 0.7680000 1.422000 
1 1 1   46    2   23 o   14.000   1.9850   13.630   2.8460   14.360   2.7690 -0.7320000 3.971000 
1 1 1   46    2   24 o   26.100   1.0670   26.590   1.4510   25.620   1.5650 0.9724000 2.134000 
1 1 1   46    2   25 o   25.700   1.1250   25.750   1.6000   25.650   1.5800 0.9770000E-01 2.249000 
1 1 1   46    2   26 o   21.210   1.3390   20.620   1.9620   21.810   1.8230 -1.193000 2.678000 
1 1 1   46    2   27 o   29.320   0.9745   29.950   1.3460   28.700   1.4100 1.255000 1.949000 
1 1 1   46    2   28 o   33.530   0.8617   33.160   1.1870   33.900   1.2490 -0.7440000 1.723000 
1 1 1   46    2   29 o   6.5620   2.1750   6.7140   3.1290   6.4110   3.0210 0.3034000 4.349000 
1 1 1   46    2   30 o   21.910   1.2720   22.590   1.7410   21.240   1.8540 1.355000 2.544000 
1 1 1   46    2   31 o   20.750   1.3690   22.680   1.7290   18.820   2.1230 3.862000 2.738000 
1 1 1   46    2   32 o   18.120   1.5140   18.530   2.0770   17.720   2.2020 0.8103000 3.027000 
1 1 1   46    2   33 o   9.7720   2.4010   11.340   3.5630   8.2020   3.2200 3.140000 4.802000 
1 1 1   46    2   34 o   20.230   1.4660   19.820   2.0880   20.630   2.0590 -0.8100000 2.933000 
1 1 1   46    2   35 o   22.830   1.2040   22.950   1.7080   22.720   1.6970 0.2240000 2.408000 
1 1 1   46    2   36 o   24.370   1.1040   24.970   1.5360   23.770   1.5860 1.197000 2.208000 
1 1 1   46    2   37 f   21.810   1.2160   23.920   1.5440   19.700   1.8790 4.219000 2.432000 
1 1 1   46    2   38 o   15.440   1.7550   14.080   2.6670   16.810   2.2820 -2.736000 3.510000 
1 1 1   46    2   39 o   13.830   1.9550   13.990   2.7090   13.680   2.8190 0.3141000 3.910000 
1 1 1   46    3    0 o   31.120   1.4930   31.120   1.4930   31.120   1.4930 0.000000 0.000000 
1 1 1   46    3    1 o   52.210   0.6953   53.210   0.9594   51.210   1.0070 1.999000 1.391000 
1 1 1   46    3    2 o   91.070   0.5899   91.240   0.8319   90.900   0.8365 0.3391000 1.180000 
1 1 1   46    3    3 o   45.730   0.7585   46.450   1.0600   45.010   1.0860 1.445000 1.517000 
1 1 1   46    3    4 o   96.730   0.5939   96.760   0.8357   96.700   0.8442 0.6123000E-01 1.188000 
1 1 1   46    3    5 o   42.020   0.7836   43.130   1.0750   40.900   1.1400 2.232000 1.567000 
1 1 1   46    3    6 o   74.540   0.5971   74.500   0.8450   74.580   0.8440 -0.8525000E-01 1.194000 
1 1 1   46    3    7 o   34.230   1.0920   33.340   1.5820   35.110   1.5050 -1.763000 2.184000 
1 1 1   46    3    8 o   61.170   0.6804   62.030   1.0100   60.320   0.9115 1.717000 1.361000 
1 1 1   46    3    9 o   41.870   0.8490   40.130   1.1410   43.620   1.2580 -3.489000 1.698000 
1 1 1   46    3   10 o   78.950   0.5821   78.950   0.8226   78.950   0.8239 0.4700000E-02 1.164000 
1 1 1   46    3   11 o   36.310   0.8744   36.600   1.2190   36.020   1.2530 0.5784000 1.749000 
1 1 1   46    3   12 o   23.790   1.2800   23.450   1.8230   24.130   1.7980 -0.6845000 2.560000 
1 1 1   46    3   13 o   20.640   1.5110   19.470   2.2570   21.800   2.0100 -2.327000 3.022000 
1 1 1   46    3   14 o   24.110   1.2560   23.060   1.8210   25.170   1.7290 -2.102000 2.511000 
1 1 1   46    3   15 o   59.510   0.6096   59.380   0.8706   59.650   0.8537 -0.2636000 1.219000 
1 1 1   46    3   16 o   68.440   0.5904   68.990   0.8337   67.880   0.8363 1.115000 1.181000 
1 1 1   46    3   17 o   44.550   0.7389   44.160   1.0450   44.940   1.0450 -0.7812000 1.478000 
1 1 1   46    3   18 o   35.240   0.8533   35.360   1.2270   35.120   1.1860 0.2339000 1.707000 
1 1 1   46    3   19 o   58.910   0.6038   59.540   0.8459   58.280   0.8619 1.258000 1.208000 
1 1 1   46    3   20 o   34.630   0.8431   34.550   1.1860   34.720   1.1990 -0.1700000 1.686000 
1 1 1   46    3   21 f   20.170   1.3650   19.920   1.9730   20.420   1.8880 -0.4933000 2.730000 
1 1 1   46    3   22 o   31.570   0.8728   32.140   1.2340   31.010   1.2350 1.136000 1.746000 
1 1 1   46    3   23 o   14.020   1.9520   13.290   2.8280   14.740   2.6910 -1.454000 3.904000 
1 1 1   46    3   24 o   22.140   1.2450   22.080   1.7440   22.210   1.7760 -0.1218000 2.489000 
1 1 1   46    3   25 o   18.780   1.5270   18.770   2.1680   18.790   2.1520 -0.1428000E-01 3.055000 
1 1 1   46    3   26 o   25.440   1.1100   25.660   1.5560   25.220   1.5830 0.4379000 2.220000 
1 1 1   46    3   27 o   19.260   1.4360   19.390   2.0220   19.140   2.0390 0.2495000 2.872000 
1 1 1   46    3   28 o   38.150   0.7769   39.120   1.0800   37.170   1.1170 1.953000 1.554000 
1 1 1   46    3   29 o   14.640   2.2480   13.830   3.2040   15.460   3.1550 -1.624000 4.496000 
1 1 1   46    3   30 o   20.030   1.3790   19.410   2.0150   20.650   1.8830 -1.239000 2.758000 
1 1 1   46    3   31 o   12.830   2.0820   15.210   2.5970   10.450   3.2540 4.762000 4.163000 
1 1 1   46    3   32 o   15.070   1.8400   16.380   2.3590   13.770   2.8240 2.610000 3.680000 
1 1 1   46    3   33 o   10.840   2.4950   12.220   3.5210   9.4530   3.5370 2.766000 4.990000 
1 1 1   46    3   34 o   20.070   1.7970   24.250   1.7390   15.900   3.1460 8.348000 3.595000 
1 1 1   46    3   35 o   18.770   1.6780   20.570   1.9270   16.980   2.7480 3.589000 3.356000 
1 1 1   46    3   36 o   18.400   1.4530   18.740   2.0100   18.050   2.0980 0.6980000 2.906000 
1 1 1   46    3   37 o   21.020   1.2550   20.180   1.8300   21.860   1.7180 -1.685000 2.510000 
1 1 1   46    3   38 o   10.220   2.0960   7.5140   3.0330   12.920   2.8940 -5.403000 4.192000 
1 1 1   46    3   39 o   16.440   1.6580   16.310   2.3060   16.580   2.3840 -0.2746000 3.317000 
1 1 1   46    4    0 o   6.2750   2.9170   6.2750   2.9170   6.2750   2.9170 0.000000 0.000000 
1 1 1   46    4    1 o   35.780   0.9236   34.820   1.3160   36.750   1.2970 -1.939000 1.847000 
1 1 1   46    4    2 f   52.420   0.6922   52.090   0.9794   52.750   0.9784 -0.6615000 1.384000 
1 1 1   46    4    3 o   47.030   0.7417   46.390   1.0720   47.680   1.0250 -1.284000 1.483000 
1 1 1   46    4    4 f   62.160   0.6291   63.260   0.8917   61.060   0.8876 2.201000 1.258000 
1 1 1   46    4    5 o   53.820   0.7322   52.340   0.9614   55.300   1.1050 -2.962000 1.464000 
1 1 1   46    4    6 o   98.600   0.6003   98.080   0.8485   99.110   0.8493 -1.029000 1.201000 
1 1 1   46    4    7 o   53.740   0.6840   53.830   0.9519   53.640   0.9826 0.1944000 1.368000 
1 1 1   46    4    8 o   23.860   1.4630   26.250   2.0210   21.470   2.1160 4.776000 2.926000 
1 1 1   46    4    9 o   19.830   1.6770   16.560   2.7050   23.100   1.9820 -6.539000 3.354000 
1 1 1   46    4   10 o   46.500   0.7322   47.120   1.0360   45.880   1.0350 1.236000 1.464000 
1 1 1   46    4   11 o   44.110   0.7502   43.870   1.0660   44.350   1.0560 -0.4782000 1.500000 
1 1 1   46    4   12 o   28.740   1.0640   28.420   1.5340   29.060   1.4740 -0.6459000 2.127000 
1 1 1   46    4   13 o   34.250   0.9315   34.630   1.3030   33.880   1.3320 0.7512000 1.863000 
1 1 1   46    4   14 o   37.490   0.8550   38.560   1.1850   36.420   1.2330 2.141000 1.710000 
1 1 1   46    4   15 o   75.810   0.5779   75.310   0.8174   76.320   0.8172 -1.004000 1.156000 
1 1 1   46    4   16 o   45.640   0.7897   42.910   1.2360   48.380   0.9834 -5.469000 1.579000 
1 1 1   46    4   17 o   37.530   0.9141   38.320   1.3670   36.750   1.2140 1.573000 1.828000 
1 1 1   46    4   18 o   21.470   1.3830   20.510   2.0320   22.420   1.8770 -1.910000 2.766000 
1 1 1   46    4   19 o   35.160   0.8530   33.990   1.2200   36.320   1.1920 -2.325000 1.706000 
1 1 1   46    4   20 o   41.670   0.7233   41.120   1.0050   42.220   1.0400 -1.099000 1.447000 
1 1 1   46    4   21 o   24.470   1.1460   24.300   1.5910   24.650   1.6510 -0.3495000 2.293000 
1 1 1   46    4   22 o   23.940   1.1460   21.960   1.7260   25.910   1.5080 -3.951000 2.292000 
1 1 1   46    4   23 o   6.8090   2.0870   6.5990   2.9080   7.0190   2.9930 -0.4205000 4.173000 
1 1 1   46    4   24 o   25.600   2.1140   39.340   1.3790   11.870   3.9970 27.47000 4.229000 
1 1 1   46    4   25 o   21.660   1.4150   22.780   2.0230   20.540   1.9790 2.240000 2.830000 
1 1 1   46    4   26 o   26.000   1.0870   27.700   1.4330   24.310   1.6330 3.391000 2.173000 
1 1 1   46    4   27 o   10.910   2.1960   12.710   2.9570   9.1060   3.2470 3.603000 4.392000 
1 1 1   46    4   28 o   12.350   2.1420   7.3160   3.3750   17.390   2.6380 -10.07000 4.283000 
1 1 1   46    4   29 o   9.2690   2.1670   12.620   3.3610   5.9150   2.7370 6.708000 4.334000 
1 1 1   46    4   30 o   25.870   1.0640   27.220   1.4560   24.510   1.5530 2.710000 2.129000 
1 1 1   46    4   31 o   10.210   2.3140   10.770   3.2690   9.6420   3.2770 1.132000 4.629000 
1 1 1   46    4   32 o   19.980   1.3480   20.700   1.8490   19.260   1.9630 1.447000 2.696000 
1 1 1   46    4   33 o   11.280   2.3140   11.930   3.2090   10.640   3.3360 1.296000 4.629000 
1 1 1   46    4   34 o   13.030   2.4830   11.820   3.6030   14.240   3.4160 -2.420000 4.965000 
1 1 1   46    4   35 o   6.8810   2.1130   6.4270   2.8750   7.3350   3.0980 -0.9075000 4.226000 
1 1 1   46    4   36 o   7.0270   2.1130   7.2840   3.0260   6.7700   2.9510 0.5143000 4.227000 
1 1 1   46    4   37 o   17.140   1.5750   16.100   2.3540   18.180   2.0940 -2.085000 3.150000 
1 1 1   46    4   38 o   9.6270   2.2530   10.480   3.1700   8.7730   3.2010 1.709000 4.505000 
1 1 1   46    4   39 o   18.210   1.5130   17.480   2.2150   18.940   2.0600 -1.459000 3.025000 
1 1 1   46    5    0 o   35.880   1.3290   35.880   1.3290   35.880   1.3290 0.000000 0.000000 
1 1 1   46    5    1 o   11.430   2.4940   10.320   3.5840   12.540   3.4710 -2.217000 4.989000 
1 1 1   46    5    2 o   11.270   2.4780   10.410   3.5260   12.130   3.4830 -1.721000 4.956000 
1 1 1   46    5    3 o   29.960   1.1670   29.540   1.8010   30.390   1.4860 -0.8533000 2.335000 
1 1 1   46    5    4 o   78.290   0.5868   79.060   0.8289   77.530   0.8309 1.529000 1.174000 
1 1 1   46    5    5 o   31.650   1.0280   32.030   1.4260   31.270   1.4820 0.7537000 2.057000 
1 1 1   46    5    6 o   74.050   0.5998   73.470   0.8565   74.630   0.8398 -1.164000 1.200000 
1 1 1   46    5    7 o   67.640   0.6134   67.840   0.8613   67.440   0.8735 0.3975000 1.227000 
1 1 1   46    5    8 o   27.810   1.2410   26.310   1.7290   29.300   1.7800 -2.987000 2.482000 
1 1 1   46    5    9 o   28.530   1.1010   28.730   1.5130   28.330   1.6010 0.3958000 2.203000 
1 1 1   46    5   10 o   39.080   0.8315   38.610   1.2020   39.560   1.1490 -0.9472000 1.663000 
1 1 1   46    5   11 o   44.430   0.7413   44.430   1.0600   44.420   1.0360 0.6130000E-02 1.483000 
1 1 1   46    5   12 o   12.290   2.3180   11.150   3.4230   13.440   3.1250 -2.293000 4.635000 
1 1 1   46    5   13 o   23.160   1.3400   21.680   2.0300   24.640   1.7500 -2.957000 2.680000 
1 1 1   46    5   14 o   36.870   0.8655   35.980   1.2450   37.760   1.2030 -1.780000 1.731000 
1 1 1   46    5   15 o   69.970   0.5901   70.440   0.8330   69.500   0.8360 0.9484000 1.180000 
1 1 1   46    5   16 o   49.830   0.6770   50.870   0.9522   48.790   0.9627 2.082000 1.354000 
1 1 1   46    5   17 o   19.440   1.6570   20.480   2.3980   18.390   2.2870 2.096000 3.314000 
1 1 1   46    5   18 o   30.300   0.9833   31.290   1.3340   29.320   1.4450 1.968000 1.967000 
1 1 1   46    5   19 o   7.7060   2.2260   7.4740   3.0860   7.9390   3.2080 -0.4646000 4.451000 
1 1 1   46    5   20 o   30.450   0.9276   30.620   1.2510   30.280   1.3700 0.3405000 1.855000 
1 1 1   46    5   21 o   24.240   1.1500   23.780   1.5910   24.700   1.6610 -0.9224000 2.300000 
1 1 1   46    5   22 o   26.080   1.0620   27.240   1.4340   24.930   1.5670 2.316000 2.124000 
1 1 1   46    5   23 o   6.5400   2.0170   7.7580   3.1370   5.3230   2.5370 2.435000 4.034000 
1 1 1   46    5   24 o   27.100   1.0160   28.550   1.3610   25.640   1.5100 2.914000 2.033000 
1 1 1   46    5   25 f   26.540   1.0660   26.750   1.4940   26.330   1.5210 0.4147000 2.132000 
1 1 1   46    5   26 o   14.930   1.9000   16.640   2.3090   13.220   3.0180 3.415000 3.800000 
1 1 1   46    5   27 o   11.700   2.2140   13.050   2.9800   10.350   3.2750 2.700000 4.428000 
1 1 1   46    5   28 o   17.010   2.2320   17.930   2.4970   16.080   3.7010 1.843000 4.465000 
1 1 1   46    5   29 o   7.3280   2.2220   8.3710   3.3630   6.2860   2.9050 2.085000 4.444000 
1 1 1   46    5   30 o   17.130   1.6090   16.730   2.3290   17.530   2.2200 -0.8023000 3.217000 
1 1 1   46    5   31 f   7.5520   2.1910   7.1680   3.0310   7.9350   3.1630 -0.7668000 4.381000 
1 1 1   46    5   32 o   15.750   1.7490   14.760   2.6310   16.730   2.3070 -1.968000 3.499000 
1 1 1   46    5   33 o   13.050   2.2260   15.230   2.6910   10.880   3.5470 4.345000 4.452000 
1 1 1   46    5   34 o   6.2430   1.9970   7.5990   3.1660   4.8880   2.4330 2.711000 3.993000 
1 1 1   46    5   35 o   5.4590   1.8290   4.8810   2.3760   6.0360   2.7810 -1.155000 3.658000 
1 1 1   46    5   36 f   24.130   1.1420   23.800   1.6040   24.450   1.6250 -0.6513000 2.283000 
1 1 1   46    5   37 o   18.840   1.4690   16.770   2.3100   20.910   1.8150 -4.142000 2.938000 
1 1 1   46    5   38 o   19.920   1.3300   19.610   1.8950   20.220   1.8660 -0.6048000 2.660000 
1 1 1   46    5   39 o   13.730   1.9970   13.580   2.8380   13.880   2.8100 -0.3012000 3.993000 
1 1 1   46    6    0 o   29.200   1.6030   29.200   1.6030   29.200   1.6030 0.000000 0.000000 
1 1 1   46    6    1 o   25.990   1.2570   25.840   1.7730   26.140   1.7830 -0.3040000 2.515000 
1 1 1   46    6    2 o   31.510   1.0320   33.220   1.3820   29.800   1.5340 3.424000 2.065000 
1 1 1   46    6    3 o   58.010   0.6493   58.750   0.9190   57.270   0.9174 1.477000 1.299000 
1 1 1   46    6    4 o   50.840   0.6921   50.690   0.9870   51.000   0.9706 -0.3120000 1.384000 
1 1 1   46    6    5 o   22.500   1.4190   23.710   1.8860   21.290   2.1210 2.416000 2.838000 
1 1 1   46    6    6 o   68.580   0.6118   69.630   0.8651   67.530   0.8652 2.102000 1.224000 
1 1 1   46    6    7 o   46.360   0.7489   46.360   1.0420   46.360   1.0760 -0.5928000E-02 1.498000 
1 1 1   46    6    8 f   26.770   1.1940   26.000   1.7220   27.540   1.6550 -1.537000 2.388000 
1 1 1   46    6    9 o   17.480   1.8050   18.260   2.3490   16.700   2.7420 1.562000 3.611000 
1 1 1   46    6   10 o   8.7210   2.3270   7.1250   3.1250   10.320   3.4490 -3.192000 4.654000 
1 1 1   46    6   11 o   39.530   0.8150   40.010   1.1740   39.040   1.1310 0.9648000 1.630000 
1 1 1   46    6   12 o   34.740   0.8910   34.640   1.2790   34.830   1.2410 -0.1958000 1.782000 
1 1 1   46    6   13 o   18.980   1.6490   20.000   2.1810   17.970   2.4730 2.026000 3.297000 
1 1 1   46    6   14 o   46.770   0.7214   46.620   1.0160   46.910   1.0240 -0.2824000 1.443000 
1 1 1   46    6   15 o   48.110   0.7674   48.460   1.1600   47.760   1.0050 0.6987000 1.535000 
1 1 1   46    6   16 o   29.760   1.0110   29.630   1.4520   29.890   1.4080 -0.2664000 2.023000 
1 1 1   46    6   17 o   29.400   1.0920   30.990   1.5820   27.800   1.5040 3.187000 2.183000 
1 1 1   46    6   18 o   24.010   1.2230   24.120   1.7170   23.910   1.7420 0.2151000 2.446000 
1 1 1   46    6   19 o   37.460   0.8045   37.210   1.1410   37.700   1.1350 -0.4895000 1.609000 
1 1 1   46    6   20 o   27.480   1.0500   27.370   1.4480   27.600   1.5210 -0.2307000 2.100000 
1 1 1   46    6   21 o   8.3420   2.2870   8.4090   3.2250   8.2750   3.2440 0.1341000 4.574000 
1 1 1   46    6   22 o   12.140   2.1860   11.790   3.1160   12.490   3.0650 -0.7000000 4.371000 
1 1 1   46    6   23 o   8.8300   2.2850   9.1560   3.2350   8.5040   3.2290 0.6518000 4.570000 
1 1 1   46    6   24 o   21.520   1.2980   24.210   1.5870   18.820   2.0540 5.391000 2.596000 
1 1 1   46    6   25 o   26.250   1.0610   26.270   1.4900   26.230   1.5110 0.3878000E-01 2.122000 
1 1 1   46    6   26 o   10.610   2.2970   10.360   3.1850   10.860   3.3090 -0.5019000 4.593000 
1 1 1   46    6   27 o   22.060   1.3360   24.230   1.7810   19.900   1.9910 4.330000 2.672000 
1 1 1   46    6   28 f   30.720   1.0090   29.470   1.5600   31.970   1.2820 -2.497000 2.019000 
1 1 1   46    6   29 o   6.5160   1.9440   4.2610   2.1330   8.7700   3.2510 -4.508000 3.888000 
1 1 1   46    6   30 o   7.7060   2.1460   9.3580   3.2810   6.0550   2.7680 3.303000 4.292000 
1 1 1   46    6   31 f   9.1220   2.2420   7.5040   3.0810   10.740   3.2570 -3.236000 4.484000 
1 1 1   46    6   32 o   18.400   1.4910   18.160   2.1870   18.640   2.0280 -0.4804000 2.983000 
1 1 1   46    6   33 o   24.540   1.4440   29.860   1.7720   19.220   2.2800 10.64000 2.887000 
1 1 1   46    6   34 o   8.0010   2.2530   9.4000   3.4000   6.6030   2.9560 2.797000 4.505000 
1 1 1   46    6   35 o   7.0910   2.1020   5.7430   2.6780   8.4400   3.2390 -2.697000 4.203000 
1 1 1   46    6   36 o   10.380   2.2650   11.150   3.1120   9.6150   3.2920 1.533000 4.530000 
1 1 1   46    6   37 o   17.650   1.5090   18.450   2.0370   16.860   2.2270 1.586000 3.018000 
1 1 1   46    6   38 o   23.660   1.1370   23.580   1.6000   23.740   1.6170 -0.1644000 2.275000 
1 1 1   46    6   39 o   11.830   2.2090   10.610   3.2700   13.060   2.9710 -2.443000 4.418000 
1 1 1   46    7    0 o   53.500   0.9910   53.500   0.9910   53.500   0.9910 0.000000 0.000000 
1 1 1   46    7    1 o   14.630   2.2290   15.820   2.9280   13.440   3.3600 2.378000 4.457000 
1 1 1   46    7    2 o   46.990   0.7480   46.740   1.0690   47.240   1.0470 -0.4984000 1.496000 
1 1 1   46    7    3 o   69.480   0.6081   68.860   0.8658   70.100   0.8542 -1.239000 1.216000 
1 1 1   46    7    4 o   17.760   1.7590   17.110   2.5910   18.410   2.3790 -1.295000 3.517000 
1 1 1   46    7    5 o   54.220   0.6637   53.980   0.9569   54.460   0.9199 -0.4850000 1.327000 
1 1 1   46    7    6 o   50.230   0.6986   49.280   0.9951   51.190   0.9808 -1.907000 1.397000 
1 1 1   46    7    7 o   19.080   1.6790   20.580   2.1770   17.580   2.5580 3.000000 3.359000 
1 1 1   46    7    8 o   49.500   0.7008   49.770   0.9705   49.230   1.0110 0.5356000 1.402000 
1 1 1   46    7    9 o   39.630   0.8225   39.820   1.1860   39.440   1.1400 0.3792000 1.645000 
1 1 1   46    7   10 o   61.220   0.6184   60.950   0.8749   61.500   0.8742 -0.5492000 1.237000 
1 1 1   46    7   11 o   30.310   1.0170   30.860   1.4460   29.760   1.4310 1.095000 2.034000 
1 1 1   46    7   12 o   22.970   1.3080   21.910   1.9560   24.040   1.7380 -2.134000 2.617000 
1 1 1   46    7   13 o   30.720   0.9991   30.030   1.4090   31.410   1.4170 -1.381000 1.998000 
1 1 1   46    7   14 o   29.530   1.0640   30.490   1.4740   28.580   1.5340 1.902000 2.127000 
1 1 1   46    7   15 o   22.350   1.5630   21.280   2.3070   23.430   2.1110 -2.147000 3.127000 
1 1 1   46    7   16 o   17.480   1.7980   18.800   2.5920   16.170   2.4920 2.631000 3.596000 
1 1 1   46    7   17 o   23.950   1.2190   23.810   1.7280   24.100   1.7190 -0.2935000 2.438000 
1 1 1   46    7   18 o   54.510   0.6291   54.150   0.8933   54.860   0.8860 -0.7116000 1.258000 
1 1 1   46    7   19 o   52.620   0.6367   52.390   0.9043   52.840   0.8965 -0.4485000 1.273000 
1 1 1   46    7   20 o   17.540   1.6920   19.200   2.1020   15.880   2.6530 3.315000 3.385000 
1 1 1   46    7   21 o   16.030   1.7630   14.690   2.7030   17.370   2.2640 -2.678000 3.526000 
1 1 1   46    7   22 o   26.900   1.0600   27.040   1.4960   26.760   1.5010 0.2794000 2.119000 
1 1 1   46    7   23 o   14.000   2.3280   8.1360   3.5850   19.860   2.9700 -11.73000 4.655000 
1 1 1   46    7   24 o   20.130   1.3760   20.690   1.8560   19.560   2.0310 1.134000 2.752000 
1 1 1   46    7   25 o   25.860   1.0680   26.160   1.4570   25.550   1.5620 0.6051000 2.136000 
1 1 1   46    7   26 o   13.610   2.0330   17.260   2.3290   9.9620   3.3320 7.299000 4.065000 
1 1 1   46    7   27 o   32.580   0.9297   32.960   1.3500   32.200   1.2790 0.7517000 1.859000 
1 1 1   46    7   28 o   28.630   0.9848   29.500   1.3330   27.770   1.4500 1.725000 1.970000 
1 1 1   46    7   29 o   8.3080   1.9750   4.8860   2.3790   11.730   3.1530 -6.843000 3.950000 
1 1 1   46    7   30 o   28.420   0.9812   28.400   1.3810   28.430   1.3940 -0.3467000E-01 1.962000 
1 1 1   46    7   31 o   11.800   2.1520   13.800   2.7720   9.7990   3.2920 4.004000 4.304000 
1 1 1   46    7   32 o   8.3430   2.1380   11.310   3.4290   5.3730   2.5560 5.939000 4.277000 
1 1 1   46    7   33 o   17.740   2.2820   18.470   2.7110   17.010   3.6710 1.459000 4.564000 
1 1 1   46    7   34 o   16.350   1.9630   17.890   2.2830   14.810   3.1940 3.080000 3.926000 
1 1 1   46    7   35 o   9.8590   2.2880   8.5870   3.2190   11.130   3.2530 -2.544000 4.576000 
1 1 1   46    7   36 o   8.8230   2.2800   8.6870   3.1810   8.9600   3.2680 -0.2727000 4.561000 
1 1 1   46    7   37 o   16.320   1.6810   14.860   2.6020   17.780   2.1290 -2.923000 3.362000 
1 1 1   46    7   38 o   26.900   1.0470   25.440   1.5730   28.360   1.3810 -2.915000 2.093000 
1 1 1   46    7   39 o   16.770   1.6730   16.900   2.3620   16.630   2.3690 0.2682000 3.345000 
1 1 1   46    8    0 o   20.750   2.1930   20.750   2.1930   20.750   2.1930 0.000000 0.000000 
1 1 1   46    8    1 o   14.270   2.2270   16.660   2.7000   11.880   3.5420 4.781000 4.454000 
1 1 1   46    8    2 o   19.130   1.7800   19.150   2.4680   19.100   2.5660 0.4573000E-01 3.560000 
1 1 1   46    8    3 o   40.780   0.8376   41.410   1.2070   40.160   1.1620 1.247000 1.675000 
1 1 1   46    8    4 o   19.350   1.6200   19.470   2.2990   19.230   2.2840 0.2457000 3.240000 
1 1 1   46    8    5 o   55.540   0.6654   55.160   0.9630   55.910   0.9185 -0.7492000 1.331000 
1 1 1   46    8    6 o   24.710   1.2680   23.930   1.8700   25.500   1.7130 -1.572000 2.537000 
1 1 1   46    8    7 o   52.300   0.6808   52.140   0.9860   52.450   0.9390 -0.3031000 1.362000 
1 1 1   46    8    8 o   52.170   0.6739   53.320   0.9353   51.010   0.9705 2.302000 1.348000 
1 1 1   46    8    9 o   54.840   0.6548   54.410   0.9360   55.280   0.9159 -0.8721000 1.310000 
1 1 1   46    8   10 o   47.710   0.7018   47.540   0.9825   47.880   1.0020 -0.3447000 1.404000 
1 1 1   46    8   11 o   24.410   1.2560   24.530   1.8050   24.290   1.7470 0.2409000 2.512000 
1 1 1   46    8   12 o   49.650   0.7008   50.590   0.9767   48.700   1.0050 1.891000 1.402000 
1 1 1   46    8   13 o   25.340   1.2220   25.640   1.6860   25.040   1.7700 0.6010000 2.444000 
1 1 1   46    8   14 o   31.360   1.2790   28.460   1.7870   34.270   1.8320 -5.814000 2.559000 
1 1 1   46    8   15 o   12.960   2.1980   14.190   2.9790   11.730   3.2320 2.457000 4.395000 
1 1 1   46    8   16 o   28.050   1.0500   27.610   1.5440   28.500   1.4230 -0.8905000 2.100000 
1 1 1   46    8   17 o   29.680   0.9854   29.820   1.3960   29.550   1.3910 0.2703000 1.971000 
1 1 1   46    8   18 o   52.730   0.6280   52.370   0.8958   53.090   0.8804 -0.7266000 1.256000 
1 1 1   46    8   19 o   33.490   0.8764   33.720   1.2050   33.270   1.2730 0.4546000 1.753000 
1 1 1   46    8   20 o   14.690   1.9670   15.110   2.6510   14.270   2.9060 0.8436000 3.934000 
1 1 1   46    8   21 o   23.640   1.2000   24.500   1.6560   22.780   1.7370 1.720000 2.400000 
1 1 1   46    8   22 o   6.2430   1.9970   6.8520   2.9850   5.6350   2.6540 1.217000 3.995000 
1 1 1   46    8   23 f   17.950   1.5160   18.780   2.0700   17.110   2.2160 1.672000 3.033000 
1 1 1   46    8   24 o   27.350   1.0100   27.830   1.3540   26.870   1.4980 0.9607000 2.020000 
1 1 1   46    8   25 o   15.150   1.7830   15.170   2.4210   15.130   2.6190 0.3343000E-01 3.566000 
1 1 1   46    8   26 o   17.110   1.6320   17.120   2.2590   17.100   2.3550 0.2041000E-01 3.263000 
1 1 1   46    8   27 o   24.610   1.2390   22.910   1.9450   26.310   1.5360 -3.399000 2.478000 
1 1 1   46    8   28 o   21.050   1.3320   21.980   1.7880   20.130   1.9750 1.848000 2.664000 
1 1 1   46    8   29 o   7.4360   2.1530   6.4970   2.8680   8.3750   3.2110 -1.878000 4.306000 
1 1 1   46    8   30 o   24.180   1.1210   23.050   1.6220   25.320   1.5470 -2.274000 2.242000 
1 1 1   46    8   31 o   10.250   1.9910   6.1790   2.7850   14.320   2.8460 -8.145000 3.981000 
1 1 1   46    8   32 o   8.2010   2.0440   11.630   3.3480   4.7700   2.3470 6.862000 4.089000 
1 1 1   46    8   33 o   10.210   2.1320   13.640   3.0270   6.7850   3.0020 6.854000 4.263000 
1 1 1   46    8   34 o   15.940   1.8410   13.950   2.8650   17.930   2.3120 -3.979000 3.682000 
1 1 1   46    8   35 o   12.030   2.1660   13.700   2.7980   10.360   3.3090 3.344000 4.333000 
1 1 1   46    8   36 o   7.0800   2.1060   8.0940   3.1650   6.0650   2.7790 2.029000 4.212000 
1 1 1   46    8   37 o   18.730   1.4800   16.790   2.3410   20.660   1.8120 -3.870000 2.960000 
1 1 1   46    8   38 o   15.290   1.8200   14.540   2.7150   16.030   2.4250 -1.486000 3.641000 
1 1 1   46    8   39 o   10.940   2.8500   10.340   4.4320   11.530   3.5860 -1.182000 5.701000 
1 1 1   46    9    0 o   6.9330   3.0960   6.9330   3.0960   6.9330   3.0960 0.000000 0.000000 
1 1 1   46    9    1 o   25.060   1.2830   24.610   1.7720   25.520   1.8570 -0.9049000 2.566000 
1 1 1   46    9    2 f   25.120   1.2990   25.130   1.8940   25.110   1.7770 0.1497000E-01 2.597000 
1 1 1   46    9    3 o   30.740   1.0610   29.460   1.5550   32.010   1.4450 -2.549000 2.122000 
1 1 1   46    9    4 o   17.630   1.9020   21.120   2.1430   14.140   3.1430 6.987000 3.804000 
1 1 1   46    9    5 o   45.070   0.7577   45.520   1.0940   44.630   1.0490 0.8917000 1.515000 
1 1 1   46    9    6 o   38.510   0.8452   39.590   1.1640   37.430   1.2260 2.167000 1.690000 
1 1 1   46    9    7 o   21.980   1.4000   22.550   1.9570   21.410   2.0020 1.142000 2.800000 
1 1 1   46    9    8 o   66.100   0.5947   64.720   0.8261   67.480   0.8556 -2.754000 1.189000 
1 1 1   46    9    9 f   43.730   0.7546   43.750   1.0770   43.720   1.0580 0.2894000E-01 1.509000 
1 1 1   46    9   10 o   42.620   0.7919   42.770   1.1390   42.460   1.1010 0.3087000 1.584000 
1 1 1   46    9   11 o   35.510   0.8932   33.930   1.2900   37.100   1.2360 -3.172000 1.786000 
1 1 1   46    9   12 o   62.210   0.6258   62.650   0.8893   61.780   0.8808 0.8631000 1.252000 
1 1 1   46    9   13 o   29.060   1.0670   29.100   1.4810   29.030   1.5370 0.7739000E-01 2.134000 
1 1 1   46    9   14 o   21.370   1.3810   21.140   1.9330   21.590   1.9720 -0.4494000 2.762000 
1 1 1   46    9   15 o   24.040   1.1880   24.470   1.6370   23.610   1.7210 0.8582000 2.376000 
1 1 1   46    9   16 o   23.970   1.2390   23.390   1.8210   24.550   1.6800 -1.163000 2.477000 
1 1 1   46    9   17 o   51.870   0.6449   51.990   0.9259   51.750   0.8980 0.2379000 1.290000 
1 1 1   46    9   18 o   10.120   2.2110   8.3800   3.2020   11.860   3.0500 -3.482000 4.422000 
1 1 1   46    9   19 o   13.350   2.1020   13.110   3.0190   13.590   2.9260 -0.4777000 4.205000 
1 1 1   46    9   20 o   33.600   0.8714   33.910   1.1830   33.280   1.2800 0.6217000 1.743000 
1 1 1   46    9   21 o   15.670   1.8100   15.490   2.5520   15.840   2.5670 -0.3430000 3.620000 
1 1 1   46    9   22 o   9.0470   2.2920   8.5580   3.2370   9.5360   3.2460 -0.9776000 4.584000 
1 1 1   46    9   23 o   14.420   1.8540   12.440   2.9100   16.400   2.2980 -3.959000 3.708000 
1 1 1   46    9   24 o   16.500   1.6960   14.410   2.6360   18.580   2.1330 -4.170000 3.391000 
1 1 1   46    9   25 o   12.760   2.1140   13.260   2.8660   12.250   3.1080 1.011000 4.228000 
1 1 1   46    9   26 o   32.190   0.8835   31.860   1.2430   32.530   1.2560 -0.6661000 1.767000 
1 1 1   46    9   27 o   21.930   1.3180   24.490   1.5970   19.370   2.0970 5.126000 2.636000 
1 1 1   46    9   28 o   20.960   1.3170   22.220   1.6750   19.700   2.0330 2.518000 2.634000 
1 1 1   46    9   29 o   8.5920   2.2770   8.6270   3.2160   8.5560   3.2250 0.7121000E-01 4.554000 
1 1 1   46    9   30 f   9.1450   2.3130   9.2070   3.2700   9.0830   3.2720 0.1239000 4.625000 
1 1 1   46    9   31 o   9.0210   2.2720   7.7980   3.1000   10.240   3.3210 -2.445000 4.543000 
1 1 1   46    9   32 o   34.990   0.8609   33.930   1.2350   36.040   1.2000 -2.109000 1.722000 
1 1 1   46    9   33 o   14.570   1.9640   15.230   2.5510   13.910   2.9860 1.326000 3.928000 
1 1 1   46    9   34 o   16.340   1.8260   14.790   2.7690   17.900   2.3810 -3.109000 3.652000 
1 1 1   46    9   35 o   20.580   1.3870   22.560   1.7010   18.610   2.1900 3.947000 2.774000 
1 1 1   46    9   36 o   9.1980   2.2580   10.420   3.2080   7.9780   3.1780 2.441000 4.515000 
1 1 1   46    9   37 o   11.610   2.1430   10.880   3.2120   12.350   2.8360 -1.463000 4.285000 
1 1 1   46    9   38 o   13.580   1.9660   12.670   3.0300   14.480   2.5070 -1.814000 3.932000 
1 1 1   46   10    0 o   27.310   1.6700   27.310   1.6700   27.310   1.6700 0.000000 0.000000 
1 1 1   46   10    1 f   37.590   0.8827   38.220   1.2090   36.970   1.2860 1.252000 1.765000 
1 1 1   46   10    2 o   21.560   1.4630   21.110   2.0860   22.010   2.0530 -0.8963000 2.926000 
1 1 1   46   10    3 o   63.100   0.6218   63.100   0.8660   63.100   0.8926 -0.7301000E-02 1.244000 
1 1 1   46   10    4 o   15.890   2.0300   16.270   2.8940   15.500   2.8480 0.7744000 4.061000 
1 1 1   46   10    5 o   34.900   0.9384   34.290   1.3340   35.510   1.3200 -1.219000 1.877000 
1 1 1   46   10    6 o   22.190   1.4610   22.900   2.0220   21.470   2.1080 1.425000 2.921000 
1 1 1   46   10    7 o   13.430   2.2610   14.760   2.9870   12.100   3.3940 2.659000 4.521000 
1 1 1   46   10    8 o   43.580   0.7768   42.560   1.1350   44.590   1.0610 -2.035000 1.554000 
1 1 1   46   10    9 f   26.600   1.1860   27.160   1.5870   26.040   1.7630 1.120000 2.372000 
1 1 1   46   10   10 o   33.580   0.9505   32.720   1.3920   34.430   1.2940 -1.716000 1.901000 
1 1 1   46   10   11 o   5.9560   1.9840   5.6290   2.6920   6.2830   2.9150 -0.6541000 3.968000 
1 1 1   46   10   12 o   55.030   0.7596   55.000   1.0900   55.070   1.0580 -0.7528000E-01 1.519000 
1 1 1   46   10   13 o   29.220   1.1570   27.540   1.8610   30.900   1.3740 -3.363000 2.313000 
1 1 1   46   10   14 o   32.830   0.9747   31.750   1.3040   33.910   1.4490 -2.162000 1.949000 
1 1 1   46   10   15 o   21.940   1.3750   19.910   2.0830   23.970   1.7960 -4.060000 2.751000 
1 1 1   46   10   16 o   14.720   2.0050   15.420   2.7220   14.020   2.9430 1.391000 4.009000 
1 1 1   46   10   17 o   23.780   1.1860   23.270   1.6960   24.290   1.6590 -1.026000 2.372000 
1 1 1   46   10   18 o   34.580   0.8494   34.300   1.2250   34.870   1.1770 -0.5647000 1.699000 
1 1 1   46   10   19 o   14.100   2.0320   14.210   2.8580   13.990   2.8900 0.2217000 4.064000 
1 1 1   46   10   20 o   29.930   0.9333   29.210   1.3670   30.650   1.2710 -1.436000 1.867000 
1 1 1   46   10   21 o   43.370   0.7472   42.720   1.1360   44.010   0.9710 -1.294000 1.494000 
1 1 1   46   10   22 o   21.010   1.3510   19.950   2.1160   22.080   1.6810 -2.134000 2.702000 
1 1 1   46   10   23 o   15.260   1.7710   14.590   2.5470   15.930   2.4620 -1.338000 3.543000 
1 1 1   46   10   24 o   15.640   1.6680   15.430   2.3230   15.840   2.3930 -0.4135000 3.336000 
1 1 1   46   10   25 o   19.670   1.4150   18.600   2.1260   20.730   1.8690 -2.136000 2.831000 
1 1 1   46   10   26 o   10.910   2.1420   13.810   2.8850   8.0080   3.1660 5.799000 4.283000 
1 1 1   46   10   27 o   26.720   1.0230   25.960   1.4960   27.480   1.3940 -1.519000 2.045000 
1 1 1   46   10   28 o   8.2840   2.2380   8.8590   3.1840   7.7080   3.1480 1.151000 4.477000 
1 1 1   46   10   29 o   14.420   1.9340   15.350   2.5270   13.490   2.9290 1.857000 3.868000 
1 1 1   46   10   30 o   25.320   1.1190   25.410   1.5770   25.240   1.5880 0.1712000 2.238000 
1 1 1   46   10   31 o   7.3500   2.1800   7.2170   3.0460   7.4830   3.1190 -0.2668000 4.360000 
1 1 1   46   10   32 o   47.000   0.7483   45.430   0.9707   48.570   1.1390 -3.132000 1.497000 
1 1 1   46   10   33 o   20.950   1.6730   20.540   2.3970   21.360   2.3350 -0.8178000 3.346000 
1 1 1   46   10   34 o   9.9440   2.3010   9.8660   3.3130   10.020   3.1940 -0.1543000 4.602000 
1 1 1   46   10   35 o   22.090   1.2050   21.810   1.7600   22.360   1.6460 -0.5506000 2.409000 
1 1 1   46   10   36 o   16.570   1.5720   16.750   2.2500   16.390   2.1960 0.3634000 3.144000 
1 1 1   46   10   37 o   7.4100   2.1950   7.0880   3.0010   7.7320   3.2060 -0.6434000 4.391000 
1 1 1   46   10   38 o   7.8710   2.2680   7.9890   3.1850   7.7540   3.2300 0.2347000 4.536000 
1 1 1   46   11    0 f   15.860   2.9430   15.860   2.9430   15.860   2.9430 0.000000 0.000000 
1 1 1   46   11    1 o   25.340   1.2840   24.000   1.9430   26.680   1.6810 -2.674000 2.569000 
1 1 1   46   11    2 o   36.350   0.8933   35.660   1.2810   37.040   1.2460 -1.386000 1.787000 
1 1 1   46   11    3 o   48.860   0.7054   47.880   0.9983   49.830   0.9968 -1.951000 1.411000 
1 1 1   46   11    4 o   11.330   2.3870   12.470   3.2750   10.180   3.4720 2.292000 4.773000 
1 1 1   46   11    5 o   34.900   0.9053   36.220   1.2110   33.570   1.3460 2.647000 1.811000 
1 1 1   46   11    6 o   8.7480   2.3090   6.8910   3.0960   10.600   3.4260 -3.713000 4.618000 
1 1 1   46   11    7 o   18.910   1.6440   18.890   2.2790   18.920   2.3700 -0.3535000E-01 3.288000 
1 1 1   46   11    8 o   17.260   1.8910   20.760   2.1280   13.750   3.1260 7.007000 3.782000 
1 1 1   46   11    9 o   26.040   1.2800   26.490   1.8590   25.580   1.7610 0.9071000 2.561000 
1 1 1   46   11   10 o   36.950   0.8538   37.530   1.1790   36.370   1.2350 1.163000 1.708000 
1 1 1   46   11   11 o   36.380   1.0210   37.430   1.3860   35.330   1.5000 2.101000 2.042000 
1 1 1   46   11   12 o   63.410   0.6418   64.240   0.8264   62.580   0.9822 1.655000 1.284000 
1 1 1   46   11   13 o   24.890   1.2060   24.290   1.7640   25.490   1.6450 -1.201000 2.412000 
1 1 1   46   11   14 o   18.590   1.6160   17.790   2.4400   19.390   2.1210 -1.595000 3.233000 
1 1 1   46   11   15 o   28.200   1.0710   28.210   1.5050   28.200   1.5230 0.6866000E-02 2.141000 
1 1 1   46   11   16 o   20.810   1.3520   20.250   1.9280   21.360   1.8960 -1.106000 2.704000 
1 1 1   46   11   17 o   28.600   0.9755   28.740   1.3920   28.460   1.3670 0.2789000 1.951000 
1 1 1   46   11   18 o   23.590   1.2090   24.540   1.6570   22.650   1.7610 1.888000 2.418000 
1 1 1   46   11   19 o   25.750   1.1020   23.820   1.6380   27.670   1.4730 -3.857000 2.203000 
1 1 1   46   11   20 o   15.300   1.8770   14.640   2.6870   15.960   2.6220 -1.320000 3.754000 
1 1 1   46   11   21 o   55.270   0.6072   55.600   0.8631   54.940   0.8543 0.6660000 1.214000 
1 1 1   46   11   22 o   8.6150   2.2320   10.050   3.2810   7.1770   3.0270 2.875000 4.464000 
1 1 1   46   11   23 o   14.320   1.9090   13.700   2.7930   14.940   2.6020 -1.244000 3.817000 
1 1 1   46   11   24 o   16.750   1.6610   14.990   2.5630   18.520   2.1150 -3.534000 3.323000 
1 1 1   46   11   25 f   23.580   1.1710   23.390   1.6690   23.770   1.6440 -0.3819000 2.343000 
1 1 1   46   11   26 o   7.7270   2.2350   7.2170   3.1430   8.2380   3.1800 -1.021000 4.471000 
1 1 1   46   11   27 o   31.420   0.8850   31.410   1.2240   31.430   1.2790 -0.2198000E-01 1.770000 
1 1 1   46   11   28 o   15.680   1.7780   13.140   2.8060   18.220   2.1850 -5.083000 3.556000 
1 1 1   46   11   29 o   10.040   2.3010   10.800   3.2120   9.2760   3.2950 1.523000 4.602000 
1 1 1   46   11   30 o   36.710   0.8050   36.390   1.1390   37.030   1.1370 -0.6431000 1.610000 
1 1 1   46   11   31 o   6.6500   1.9970   8.1590   3.1490   5.1410   2.4580 3.017000 3.995000 
1 1 1   46   11   32 o   23.750   1.2210   23.730   1.6930   23.770   1.7590 -0.4401000E-01 2.442000 
1 1 1   46   11   33 o   15.750   1.6880   16.080   2.4350   15.420   2.3370 0.6650000 3.375000 
1 1 1   46   11   34 o   14.330   2.0240   16.120   2.4600   12.540   3.2150 3.582000 4.048000 
1 1 1   46   11   35 o   12.720   2.1500   11.740   3.0610   13.710   3.0180 -1.970000 4.299000 
1 1 1   46   11   36 f   9.9640   2.1940   12.100   2.9800   7.8260   3.2220 4.277000 4.389000 
1 1 1   46   11   37 f   10.380   2.3880   10.740   3.3070   10.010   3.4450 0.7266000 4.776000 
1 1 1   46   11   38 o   18.190   1.8820   19.070   2.6200   17.310   2.7020 1.756000 3.764000 
1 1 1   46   12    0 o   12.110   3.3110   12.110   3.3110   12.110   3.3110 0.000000 0.000000 
1 1 1   46   12    1 o   57.790   0.6526   57.290   0.9157   58.290   0.9301 -1.005000 1.305000 
1 1 1   46   12    2 o   44.140   0.7970   44.880   1.1260   43.410   1.1280 1.469000 1.594000 
1 1 1   46   12    3 o   45.420   0.7526   46.060   1.0900   44.780   1.0380 1.280000 1.505000 
1 1 1   46   12    4 o   16.320   1.9520   17.970   2.4490   14.670   3.0410 3.302000 3.905000 
1 1 1   46   12    5 o   27.650   1.0880   28.250   1.5310   27.050   1.5460 1.201000 2.176000 
1 1 1   46   12    6 o   27.850   1.0870   27.290   1.5630   28.410   1.5110 -1.117000 2.174000 
1 1 1   46   12    7 o   16.400   1.8880   14.070   3.0180   18.730   2.2700 -4.664000 3.777000 
1 1 1   46   12    8 o   23.060   1.3100   21.870   1.9220   24.250   1.7800 -2.374000 2.619000 
1 1 1   46   12    9 o   44.370   0.7367   44.160   1.0780   44.570   1.0050 -0.4126000 1.473000 
1 1 1   46   12   10 o   26.240   1.3110   26.250   1.8040   26.230   1.9030 0.2900000E-01 2.622000 
1 1 1   46   12   11 o   54.850   0.6416   55.500   0.9379   54.190   0.8758 1.303000 1.283000 
1 1 1   46   12   12 o   32.790   0.9354   32.370   1.3470   33.210   1.2990 -0.8353000 1.871000 
1 1 1   46   12   13 o   14.710   2.0520   16.380   2.5260   13.040   3.2340 3.345000 4.103000 
1 1 1   46   12   14 o   20.010   1.4800   19.860   2.0800   20.170   2.1050 -0.3152000 2.960000 
1 1 1   46   12   15 f   24.430   1.1660   24.720   1.6420   24.140   1.6560 0.5770000 2.332000 
1 1 1   46   12   16 o   29.570   0.9795   29.220   1.4400   29.920   1.3280 -0.6989000 1.959000 
1 1 1   46   12   17 o   37.180   0.8097   37.460   1.1150   36.900   1.1750 0.5584000 1.619000 
1 1 1   46   12   18 o   9.3280   2.2750   8.4150   3.1460   10.240   3.2880 -1.826000 4.551000 
1 1 1   46   12   19 o   6.8900   2.0960   6.8820   2.9590   6.8970   2.9700 -0.1526000E-01 4.192000 
1 1 1   46   12   20 o   22.290   1.2430   22.930   1.6350   21.660   1.8740 1.269000 2.487000 
1 1 1   46   12   21 o   30.570   0.9134   29.750   1.3600   31.400   1.2200 -1.653000 1.827000 
1 1 1   46   12   22 o   18.790   1.4950   16.410   2.3670   21.160   1.8260 -4.750000 2.990000 
1 1 1   46   12   23 o   13.040   2.0000   10.720   3.1440   15.360   2.4710 -4.639000 3.999000 
1 1 1   46   12   24 o   18.070   1.4870   17.420   2.1120   18.720   2.0950 -1.299000 2.975000 
1 1 1   46   12   25 o   36.750   0.7755   37.300   1.0610   36.200   1.1310 1.101000 1.551000 
1 1 1   46   12   26 o   21.710   1.2190   21.880   1.7430   21.540   1.7040 0.3326000 2.438000 
1 1 1   46   12   27 o   21.660   1.2750   21.330   1.8360   21.990   1.7700 -0.6634000 2.550000 
1 1 1   46   12   28 o   27.960   0.9466   26.780   1.4420   29.130   1.2270 -2.352000 1.893000 
1 1 1   46   12   29 f   10.200   2.2070   11.890   3.1420   8.5130   3.1010 3.375000 4.415000 
1 1 1   46   12   30 o   42.040   0.6965   42.240   1.0230   41.850   0.9458 0.3924000 1.393000 
1 1 1   46   12   31 o   10.470   2.8400   9.6060   4.0050   11.340   4.0270 -1.732000 5.680000 
1 1 1   46   12   32 o   7.6570   2.1460   9.2920   3.2690   6.0220   2.7820 3.270000 4.293000 
1 1 1   46   12   33 o   12.530   2.1580   11.960   3.0640   13.100   3.0400 -1.134000 4.316000 
1 1 1   46   12   34 o   24.250   1.1760   22.440   1.7520   26.060   1.5680 -3.617000 2.351000 
1 1 1   46   12   35 f   17.900   1.6790   20.320   1.9030   15.480   2.7680 4.842000 3.359000 
1 1 1   46   12   36 o   10.390   2.2790   12.040   3.1260   8.7430   3.3170 3.294000 4.558000 
1 1 1   46   12   37 o   8.6020   2.2910   7.3140   3.0760   9.8900   3.3960 -2.575000 4.582000 
1 1 1   46   13    0 o   18.340   2.5030   18.340   2.5030   18.340   2.5030 0.000000 0.000000 
1 1 1   46   13    1 o   48.950   0.7023   49.190   1.0280   48.710   0.9568 0.4783000 1.405000 
1 1 1   46   13    2 o   29.990   1.0170   30.130   1.4340   29.850   1.4420 0.2807000 2.034000 
1 1 1   46   13    3 o   42.820   0.7907   43.080   1.0940   42.570   1.1420 0.5078000 1.581000 
1 1 1   46   13    4 o   44.050   0.7783   43.690   1.1360   44.410   1.0650 -0.7233000 1.557000 
1 1 1   46   13    5 o   11.430   2.4420   10.580   3.4590   12.280   3.4460 -1.702000 4.883000 
1 1 1   46   13    6 o   21.390   1.5150   20.870   2.1900   21.920   2.0940 -1.046000 3.030000 
1 1 1   46   13    7 o   28.470   1.0560   28.740   1.4920   28.200   1.4940 0.5394000 2.111000 
1 1 1   46   13    8 o   12.580   2.2180   8.6410   3.5460   16.520   2.6660 -7.880000 4.437000 
1 1 1   46   13    9 o   49.650   0.7796   48.640   1.1160   50.650   1.0890 -2.006000 1.559000 
1 1 1   46   13   10 o   32.460   0.9447   32.820   1.3560   32.110   1.3160 0.7078000 1.889000 
1 1 1   46   13   11 o   42.470   0.7653   41.720   1.0840   43.210   1.0810 -1.489000 1.531000 
1 1 1   46   13   12 o   15.020   1.9740   17.100   2.3850   12.950   3.1460 4.149000 3.948000 
1 1 1   46   13   13 o   41.910   0.7527   42.520   1.0360   41.310   1.0920 1.212000 1.505000 
1 1 1   46   13   14 o   20.930   1.3890   21.740   1.8960   20.110   2.0290 1.631000 2.778000 
1 1 1   46   13   15 o   20.930   1.3870   22.290   1.7750   19.570   2.1310 2.722000 2.774000 
1 1 1   46   13   16 o   23.000   1.2430   22.940   1.7970   23.060   1.7180 -0.1188000 2.486000 
1 1 1   46   13   17 o   5.6100   1.8670   5.5160   2.6120   5.7030   2.6670 -0.1869000 3.733000 
1 1 1   46   13   18 o   7.4880   2.1780   7.5470   3.1110   7.4280   3.0480 0.1191000 4.355000 
1 1 1   46   13   19 o   15.490   1.8480   16.200   2.4950   14.780   2.7270 1.428000 3.696000 
1 1 1   46   13   20 o   13.950   2.3660   13.120   3.6710   14.770   2.9850 -1.650000 4.731000 
1 1 1   46   13   21 o   30.210   0.9319   29.540   1.3510   30.870   1.2840 -1.329000 1.864000 
1 1 1   46   13   22 o   9.7950   2.0830   12.400   2.8650   7.1940   3.0240 5.203000 4.166000 
1 1 1   46   13   23 o   9.2580   2.2690   9.3410   3.1530   9.1760   3.2640 0.1650000 4.538000 
1 1 1   46   13   24 o   20.190   1.3090   21.380   1.7310   19.010   1.9650 2.367000 2.619000 
1 1 1   46   13   25 o   30.220   0.8723   29.260   1.3260   31.180   1.1330 -1.925000 1.745000 
1 1 1   46   13   26 o   18.250   1.3940   19.550   1.9500   16.950   1.9930 2.604000 2.789000 
1 1 1   46   13   27 o   6.4260   1.9640   5.6230   2.6190   7.2300   2.9280 -1.607000 3.928000 
1 1 1   46   13   28 o   19.830   1.3980   21.650   1.7490   18.010   2.1800 3.636000 2.795000 
1 1 1   46   13   29 o   13.390   2.1140   11.610   3.2290   15.170   2.7290 -3.560000 4.228000 
1 1 1   46   13   30 o   11.360   2.0940   7.6730   3.1780   15.050   2.7290 -7.375000 4.189000 
1 1 1   46   13   31 o   7.6440   2.1990   8.6360   3.2580   6.6520   2.9540 1.983000 4.397000 
1 1 1   46   13   32 o   17.090   1.7920   20.710   1.9810   13.470   2.9880 7.241000 3.585000 
1 1 1   46   13   33 o   18.800   1.5530   18.930   2.2270   18.680   2.1640 0.2489000 3.105000 
1 1 1   46   13   34 o   12.490   2.1710   14.870   2.7740   10.110   3.3410 4.761000 4.343000 
1 1 1   46   13   35 o   13.730   2.0320   13.460   2.7450   14.000   2.9960 -0.5433000 4.063000 
1 1 1   46   13   36 o   5.9200   1.9780   5.8010   2.7990   6.0380   2.7960 -0.2368000 3.956000 
1 1 1   46   13   37 o   16.860   1.9470   16.510   3.0300   17.220   2.4450 -0.7122000 3.894000 
1 1 1   46   14    0 f   13.330   3.2490   13.330   3.2490   13.330   3.2490 0.000000 0.000000 
1 1 1   46   14    1 o   36.740   0.8830   38.120   1.1950   35.350   1.3010 2.770000 1.766000 
1 1 1   46   14    2 o   24.930   1.2900   25.200   1.7810   24.660   1.8660 0.5377000 2.580000 
1 1 1   46   14    3 o   51.240   0.6914   50.580   1.0170   51.890   0.9367 -1.309000 1.383000 
1 1 1   46   14    4 o   55.480   0.6978   55.000   1.0420   55.970   0.9286 -0.9695000 1.396000 
1 1 1   46   14    5 o   20.640   1.6270   19.710   2.5310   21.560   2.0450 -1.848000 3.254000 
1 1 1   46   14    6 o   30.440   1.0820   29.160   1.6410   31.720   1.4120 -2.558000 2.165000 
1 1 1   46   14    7 o   33.080   0.9623   32.780   1.3350   33.390   1.3870 -0.6091000 1.925000 
1 1 1   46   14    8 o   16.610   1.7970   16.040   2.5520   17.170   2.5310 -1.128000 3.594000 
1 1 1   46   14    9 o   44.570   0.7428   45.160   1.0230   43.980   1.0770 1.178000 1.486000 
1 1 1   46   14   10 o   36.470   0.8474   36.190   1.1680   36.740   1.2290 -0.5584000 1.695000 
1 1 1   46   14   11 o   26.860   1.0930   26.580   1.6100   27.130   1.4800 -0.5540000 2.187000 
1 1 1   46   14   12 o   26.190   1.1540   24.560   1.7700   27.830   1.4810 -3.266000 2.308000 
1 1 1   46   14   13 o   34.550   0.8652   35.040   1.1790   34.070   1.2660 0.9729000 1.730000 
1 1 1   46   14   14 o   37.480   0.8086   37.380   1.1630   37.570   1.1230 -0.1845000 1.617000 
1 1 1   46   14   15 o   20.590   1.3860   20.890   1.8900   20.290   2.0270 0.5924000 2.772000 
1 1 1   46   14   16 o   43.080   0.7161   42.560   1.0240   43.600   1.0010 -1.040000 1.432000 
1 1 1   46   14   17 o   23.170   1.2460   25.710   1.5020   20.630   1.9890 5.078000 2.493000 
1 1 1   46   14   18 o   9.8580   2.2370   11.010   3.0720   8.7110   3.2520 2.295000 4.473000 
1 1 1   46   14   19 o   24.730   1.2050   25.330   1.8130   24.140   1.5890 1.191000 2.410000 
1 1 1   46   14   20 o   4.6800   1.6240   5.0930   2.4490   4.2660   2.1330 0.8261000 3.248000 
1 1 1   46   14   21 o   36.260   0.7319   37.470   1.0440   35.050   1.0270 2.419000 1.464000 
1 1 1   46   14   22 o   19.300   1.3350   20.220   1.8920   18.380   1.8840 1.834000 2.670000 
1 1 1   46   14   23 o   5.5730   1.8090   6.3750   2.7920   4.7700   2.3010 1.605000 3.618000 
1 1 1   46   14   24 o   20.190   1.3570   18.650   2.0170   21.730   1.8170 -3.086000 2.715000 
1 1 1   46   14   25 o   15.590   1.8060   18.490   2.1080   12.680   2.9320 5.814000 3.611000 
1 1 1   46   14   26 o   25.860   1.0370   26.270   1.4410   25.440   1.4930 0.8343000 2.075000 
1 1 1   46   14   27 o   20.250   1.3580   20.400   1.8430   20.090   1.9960 0.3095000 2.716000 
1 1 1   46   14   28 f   23.900   1.1700   24.530   1.5810   23.270   1.7250 1.264000 2.340000 
1 1 1   46   14   29 o   12.820   2.2020   13.410   3.0190   12.240   3.2080 1.164000 4.405000 
1 1 1   46   14   30 o   15.490   2.0120   19.530   2.1320   11.460   3.4120 8.076000 4.024000 
1 1 1   46   14   31 o   15.830   1.7520   15.150   2.5050   16.510   2.4500 -1.358000 3.503000 
1 1 1   46   14   32 o   24.160   1.3140   25.690   1.9820   22.630   1.7240 3.058000 2.627000 
1 1 1   46   14   33 o   13.650   2.2690   14.040   3.5020   13.260   2.8840 0.7784000 4.537000 
1 1 1   46   14   34 o   14.610   2.1540   18.540   2.7720   10.690   3.2970 7.850000 4.308000 
1 1 1   46   14   35 o   11.700   2.3970   10.100   3.7110   13.290   3.0340 -3.195000 4.794000 
1 1 1   46   14   36 o   12.270   2.1120   16.120   2.6390   8.4170   3.2990 7.699000 4.225000 
1 1 1   46   15    0 o   84.200   0.8410   84.200   0.8410   84.200   0.8410 0.000000 0.000000 
1 1 1   46   15    1 o   41.410   0.8550   44.080   1.1030   38.750   1.3070 5.333000 1.710000 
1 1 1   46   15    2 o   38.790   0.9328   39.220   1.2810   38.360   1.3560 0.8608000 1.866000 
1 1 1   46   15    3 o   46.280   0.7316   46.300   1.0120   46.260   1.0570 0.3350000E-01 1.463000 
1 1 1   46   15    4 o   70.140   0.5903   70.650   0.8353   69.630   0.8343 1.022000 1.181000 
1 1 1   46   15    5 o   36.160   0.8891   34.110   1.3270   38.220   1.1840 -4.106000 1.778000 
1 1 1   46   15    6 o   30.060   1.0630   29.700   1.5190   30.410   1.4860 -0.7056000 2.125000 
1 1 1   46   15    7 o   32.880   0.9421   32.420   1.3400   33.350   1.3240 -0.9340000 1.884000 
1 1 1   46   15    8 o   11.230   2.4350   11.450   3.4160   11.010   3.4700 0.4429000 4.869000 
1 1 1   46   15    9 o   42.130   0.7572   42.480   1.0610   41.790   1.0810 0.6898000 1.514000 
1 1 1   46   15   10 o   31.420   0.9860   29.370   1.4590   33.480   1.3270 -4.111000 1.972000 
1 1 1   46   15   11 f   37.750   0.8085   38.170   1.1020   37.340   1.1830 0.8289000 1.617000 
1 1 1   46   15   12 f   31.740   0.9114   32.340   1.2570   31.150   1.3200 1.191000 1.823000 
1 1 1   46   15   13 o   31.750   0.9324   30.560   1.3380   32.950   1.2990 -2.394000 1.865000 
1 1 1   46   15   14 o   40.640   0.7585   41.330   1.0650   39.960   1.0800 1.366000 1.517000 
1 1 1   46   15   15 o   32.720   0.8776   32.820   1.2480   32.620   1.2350 0.1944000 1.755000 
1 1 1   46   15   16 f   24.430   1.1530   23.400   1.6900   25.470   1.5690 -2.076000 2.306000 
1 1 1   46   15   17 o   5.0590   1.7230   5.2340   2.5060   4.8840   2.3650 0.3492000 3.446000 
1 1 1   46   15   18 o   12.630   2.2550   12.030   3.4120   13.220   2.9480 -1.190000 4.509000 
1 1 1   46   15   19 o   6.8640   2.1080   8.3500   3.3280   5.3770   2.5870 2.973000 4.216000 
1 1 1   46   15   20 o   7.4970   2.1430   5.7930   2.6870   9.2010   3.3380 -3.408000 4.285000 
1 1 1   46   15   21 o   23.200   1.1730   22.220   1.6740   24.180   1.6430 -1.958000 2.346000 
1 1 1   46   15   22 o   11.170   2.2040   12.700   2.8890   9.6420   3.3300 3.055000 4.409000 
1 1 1   46   15   23 o   18.340   1.7030   21.460   1.6630   15.220   2.9720 6.241000 3.406000 
1 1 1   46   15   24 o   16.770   1.7280   17.850   1.9700   15.700   2.8390 2.152000 3.456000 
1 1 1   46   15   25 o   10.590   2.0400   14.030   2.7540   7.1450   3.0120 6.890000 4.081000 
1 1 1   46   15   26 o   6.5390   2.0240   6.6250   2.8820   6.4540   2.8430 0.1702000 4.048000 
1 1 1   46   15   27 o   17.170   1.5890   17.740   2.1070   16.590   2.3780 1.150000 3.177000 
1 1 1   46   15   28 o   32.350   1.0210   32.240   1.5520   32.450   1.3260 -0.2100000 2.041000 
1 1 1   46   15   29 o   7.9980   2.3330   8.7840   3.5060   7.2110   3.0790 1.573000 4.666000 
1 1 1   46   15   30 o   8.9790   2.4800   9.1720   3.6460   8.7870   3.3630 0.3858000 4.960000 
1 1 1   46   15   31 o   13.280   2.2620   10.380   3.7740   16.190   2.4940 -5.809000 4.523000 
1 1 1   46   15   32 o   25.330   1.1190   23.660   1.6910   26.990   1.4650 -3.329000 2.237000 
1 1 1   46   15   33 o   8.1170   2.2690   7.9550   3.2560   8.2800   3.1600 -0.3244000 4.537000 
1 1 1   46   15   34 o   11.130   2.3710   10.960   3.4240   11.290   3.2820 -0.3305000 4.743000 
1 1 1   46   15   35 o   16.310   1.9510   11.560   3.3700   21.070   1.9680 -9.507000 3.903000 
1 1 1   46   15   36 o   19.810   1.5500   17.900   2.3980   21.720   1.9660 -3.817000 3.101000 
1 1 1   46   16    0 o   71.120   0.8224   71.120   0.8224   71.120   0.8224 0.000000 0.000000 
1 1 1   46   16    1 o   44.160   0.7604   44.670   1.0310   43.640   1.1180 1.030000 1.521000 
1 1 1   46   16    2 f   31.120   1.0230   30.900   1.4430   31.330   1.4500 -0.4310000 2.046000 
1 1 1   46   16    3 o   27.590   1.1170   26.810   1.6220   28.380   1.5360 -1.563000 2.234000 
1 1 1   46   16    4 o   54.640   0.6497   54.550   0.9170   54.730   0.9205 -0.1726000 1.299000 
1 1 1   46   16    5 o   50.680   0.6747   49.960   0.9894   51.390   0.9174 -1.434000 1.349000 
1 1 1   46   16    6 o   23.070   1.2630   22.090   1.8500   24.050   1.7190 -1.966000 2.526000 
1 1 1   46   16    7 o   29.180   1.0510   30.640   1.4100   27.710   1.5580 2.932000 2.101000 
1 1 1   46   16    8 o   32.670   0.9092   32.320   1.2960   33.020   1.2750 -0.7036000 1.818000 
1 1 1   46   16    9 o   28.030   1.0790   27.070   1.5910   29.000   1.4580 -1.939000 2.158000 
1 1 1   46   16   10 o   44.270   0.7148   45.960   0.9727   42.590   1.0480 3.374000 1.430000 
1 1 1   46   16   11 o   45.250   0.6751   44.580   1.0400   45.920   0.8611 -1.343000 1.350000 
1 1 1   46   16   12 o   16.280   1.7150   18.370   2.2810   14.200   2.5610 4.167000 3.429000 
1 1 1   46   16   13 o   36.200   0.8656   37.170   1.1360   35.230   1.3060 1.937000 1.731000 
1 1 1   46   16   14 o   24.010   1.1880   23.000   1.6890   25.010   1.6720 -2.014000 2.376000 
1 1 1   46   16   15 o   18.380   1.6280   20.170   1.9540   16.590   2.6040 3.578000 3.256000 
1 1 1   46   16   16 o   20.680   1.5100   24.620   1.6630   16.750   2.5200 7.866000 3.019000 
1 1 1   46   16   17 o   27.260   1.0810   26.590   1.5010   27.920   1.5560 -1.326000 2.162000 
1 1 1   46   16   18 o   26.010   1.0790   26.860   1.3540   25.160   1.6790 1.703000 2.157000 
1 1 1   46   16   19 o   17.390   1.7020   21.470   1.7090   13.310   2.9430 8.161000 3.404000 
1 1 1   46   16   20 o   8.9750   2.2410   9.7120   3.1340   8.2370   3.2040 1.475000 4.482000 
1 1 1   46   16   21 o   14.010   1.9130   14.580   2.5980   13.440   2.8080 1.149000 3.825000 
1 1 1   46   16   22 o   26.340   1.2840   27.460   1.7850   25.230   1.8470 2.236000 2.568000 
1 1 1   46   16   23 o   25.160   1.5580   21.650   2.6730   28.670   1.6010 -7.012000 3.116000 
1 1 1   46   16   24 o   6.6540   2.1070   7.6770   3.2900   5.6310   2.6330 2.046000 4.214000 
1 1 1   46   16   25 o   22.470   1.3180   22.930   2.0420   22.020   1.6680 0.9157000 2.637000 
1 1 1   46   16   26 o   8.4160   2.2610   8.8010   3.2310   8.0320   3.1640 0.7692000 4.523000 
1 1 1   46   16   27 o   7.2040   2.1670   7.0260   3.0390   7.3810   3.0890 -0.3553000 4.333000 
1 1 1   46   16   28 o   30.090   1.0030   30.320   1.4400   29.860   1.3970 0.4599000 2.006000 
1 1 1   46   16   29 o   7.7300   2.2070   5.4560   2.5940  10.0000   3.5710 -4.549000 4.414000 
1 1 1   46   16   30 o   13.240   2.1910   11.170   3.3420   15.310   2.8340 -4.134000 4.382000 
1 1 1   46   16   31 o   8.6370   2.2660   10.310   3.3830   6.9690   3.0150 3.336000 4.532000 
1 1 1   46   16   32 f   23.770   1.1720   24.170   1.6960   23.360   1.6190 0.8136000 2.345000 
1 1 1   46   16   33 o   8.2330   2.1190   5.8040   2.7340   10.660   3.2390 -4.857000 4.238000 
1 1 1   46   16   34 o   8.9640   2.3260   8.5010   3.2630   9.4280   3.3150 -0.9266000 4.652000 
1 1 1   46   16   35 o   8.0830   2.3110   8.5850   3.3500   7.5820   3.1840 1.003000 4.622000 
1 1 1   46   17    0 o   27.140   1.4980   27.140   1.4980   27.140   1.4980 0.000000 0.000000 
1 1 1   46   17    1 o   44.540   0.7254   43.810   1.0420   45.280   1.0100 -1.472000 1.451000 
1 1 1   46   17    2 o   14.380   1.9660   13.430   3.0250   15.330   2.5130 -1.904000 3.933000 
1 1 1   46   17    3 o   20.120   1.5050   20.230   2.0520   20.010   2.2020 0.2159000 3.010000 
1 1 1   46   17    4 o   30.670   0.9883   30.520   1.3540   30.820   1.4400 -0.2957000 1.977000 
1 1 1   46   17    5 o   27.600   1.1300   27.580   1.5090   27.620   1.6830 -0.4009000E-01 2.260000 
1 1 1   46   17    6 o   14.620   2.0920   12.640   3.1480   16.600   2.7550 -3.959000 4.183000 
1 1 1   46   17    7 o   19.300   1.6140   20.630   1.9000   17.970   2.6100 2.661000 3.228000 
1 1 1   46   17    8 o   30.230   0.9977   29.280   1.3760   31.190   1.4450 -1.908000 1.995000 
1 1 1   46   17    9 o   51.380   0.6790   50.780   0.9150   51.980   1.0030 -1.195000 1.358000 
1 1 1   46   17   10 o   36.380   0.8449   36.480   1.1120   36.280   1.2720 0.2055000 1.690000 
1 1 1   46   17   11 o   24.920   1.2250   25.720   1.5850   24.130   1.8680 1.595000 2.450000 
1 1 1   46   17   12 o   45.520   0.7863   44.400   1.2230   46.640   0.9886 -2.243000 1.573000 
1 1 1   46   17   13 o   21.270   1.6100   19.170   2.7060   23.380   1.7470 -4.204000 3.221000 
1 1 1   46   17   14 o   7.6410   2.3000   7.2420   3.2590   8.0410   3.2460 -0.7988000 4.599000 
1 1 1   46   17   15 o   28.940   1.1920   27.550   1.7650   30.330   1.6030 -2.774000 2.384000 
1 1 1   46   17   16 o   20.070   1.6000   18.190   2.6060   21.950   1.8570 -3.759000 3.200000 
1 1 1   46   17   17 o   33.590   0.9609   33.010   1.4990   34.170   1.2020 -1.164000 1.922000 
1 1 1   46   17   18 o   22.120   1.2820   22.290   1.7150   21.960   1.9070 0.3226000 2.565000 
1 1 1   46   17   19 o   27.040   1.0720   25.810   1.5380   28.260   1.4930 -2.449000 2.144000 
1 1 1   46   17   20 o   18.620   1.6500   21.360   2.2080   15.880   2.4520 5.488000 3.300000 
1 1 1   46   17   21 o   28.710   1.0540   29.480   1.5740   27.940   1.4020 1.543000 2.108000 
1 1 1   46   17   22 o   28.910   1.0710   29.160   1.4430   28.650   1.5820 0.5097000 2.141000 
1 1 1   46   17   23 o   6.4440   2.0360   6.5930   2.9150   6.2940   2.8420 0.2996000 4.071000 
1 1 1   46   17   24 o   14.970   1.8780   12.470   3.0840   17.470   2.1450 -5.003000 3.757000 
1 1 1   46   17   25 o   20.780   1.3330   19.660   2.0330   21.890   1.7250 -2.229000 2.666000 
1 1 1   46   17   26 o   8.8700   2.2950   7.7280   3.2090   10.010   3.2810 -2.283000 4.589000 
1 1 1   46   17   27 o   7.8770   2.1240   5.7090   2.7120   10.050   3.2690 -4.337000 4.247000 
1 1 1   46   17   28 o   30.450   1.0480   32.340   1.3070   28.570   1.6380 3.767000 2.096000 
1 1 1   46   17   29 o   14.920   1.9510   15.700   2.6240   14.130   2.8870 1.568000 3.902000 
1 1 1   46   17   30 o   9.6990   2.3200   8.2320   3.2480   11.170   3.3140 -2.936000 4.640000 
1 1 1   46   17   31 o   9.0610   2.3380   9.0810   3.3660   9.0410   3.2450 0.4005000E-01 4.675000 
1 1 1   46   17   32 o   21.920   1.3020   21.170   1.9350   22.660   1.7420 -1.491000 2.604000 
1 1 1   46   17   33 o   10.430   2.2680   12.970   3.2340   7.8860   3.1800 5.083000 4.535000 
1 1 1   46   17   34 o   12.960   2.2590   13.970   3.1240   11.940   3.2630 2.036000 4.517000 
1 1 1   46   17   35 o   12.360   2.2740   10.400   3.5070   14.310   2.8960 -3.905000 4.549000 
1 1 1   46   18    0 o   8.0450   3.3660   8.0450   3.3660   8.0450   3.3660 0.000000 0.000000 
1 1 1   46   18    1 o   20.030   1.6200   20.540   2.3130   19.520   2.2700 1.024000 3.241000 
1 1 1   46   18    2 o   14.780   2.1020   13.620   3.1820   15.940   2.7470 -2.317000 4.204000 
1 1 1   46   18    3 o   13.800   2.3110   15.080   3.0480   12.520   3.4730 2.562000 4.621000 
1 1 1   46   18    4 o   9.9940   2.5130   9.3810   3.4920   10.610   3.6140 -1.225000 5.026000 
1 1 1   46   18    5 o   19.320   1.6660   19.510   2.3580   19.130   2.3540 0.3825000 3.332000 
1 1 1   46   18    6 o   32.100   1.0650   32.220   1.5070   31.970   1.5050 0.2482000 2.130000 
1 1 1   46   18    7 o   37.980   0.8900   37.290   1.3040   38.660   1.2120 -1.376000 1.780000 
1 1 1   46   18    8 o   20.260   1.6730   18.540   2.5730   21.970   2.1390 -3.439000 3.346000 
1 1 1   46   18    9 o   48.850   0.7292   48.750   1.0470   48.950   1.0150 -0.2050000 1.458000 
1 1 1   46   18   10 o   15.970   2.0570   17.140   2.6020   14.790   3.1860 2.347000 4.114000 
1 1 1   46   18   11 o   19.280   1.6080   18.480   2.3170   20.080   2.2310 -1.600000 3.216000 
1 1 1   46   18   12 o   7.1910   2.1850   6.4900   2.9310   7.8920   3.2430 -1.401000 4.371000 
1 1 1   46   18   13 o   25.490   1.2370   24.250   1.8230   26.730   1.6720 -2.485000 2.474000 
1 1 1   46   18   14 o   15.890   2.1280   12.580   3.6850   19.200   2.1290 -6.614000 4.256000 
1 1 1   46   18   15 o   11.370   2.3360   9.5780   3.4100   13.160   3.1940 -3.586000 4.672000 
1 1 1   46   18   16 o   5.7010   1.9070   5.5600   2.6410   5.8410   2.7520 -0.2816000 3.814000 
1 1 1   46   18   17 o   25.570   1.1640   25.100   1.6600   26.040   1.6310 -0.9381000 2.327000 
1 1 1   46   18   18 f   23.570   1.2250   22.190   1.8380   24.950   1.6200 -2.762000 2.450000 
1 1 1   46   18   19 o   28.500   1.1080   27.000   1.6890   29.990   1.4360 -2.990000 2.217000 
1 1 1   46   18   20 o   28.610   1.0880   27.750   1.6810   29.470   1.3830 -1.721000 2.177000 
1 1 1   46   18   21 o   45.140   0.7542   46.320   1.1240   43.950   1.0050 2.373000 1.508000 
1 1 1   46   18   22 o   6.1720   1.9800   6.9930   3.0250   5.3510   2.5560 1.642000 3.960000 
1 1 1   46   18   23 o   15.480   1.8360   14.050   2.8910   16.910   2.2650 -2.861000 3.673000 
1 1 1   46   18   24 o   19.820   1.3890   19.780   2.0020   19.860   1.9260 -0.8228000E-01 2.778000 
1 1 1   46   18   25 o   16.440   1.7650   14.260   2.8650   18.620   2.0630 -4.366000 3.530000 
1 1 1   46   18   26 o   12.610   2.1090   9.5190   3.4200   15.700   2.4700 -6.181000 4.219000 
1 1 1   46   18   27 o   16.100   2.0320   14.480   3.3800   17.710   2.2580 -3.230000 4.065000 
1 1 1   46   18   28 o   10.100   2.2540   13.780   3.4710   6.4230   2.8770 7.353000 4.509000 
1 1 1   46   18   29 o   7.2610   2.1800   7.0810   3.0740   7.4420   3.0920 -0.3612000 4.360000 
1 1 1   46   18   30 o   6.9910   2.1420   7.0940   3.0530   6.8890   3.0040 0.2045000 4.283000 
1 1 1   46   18   31 o   17.850   1.6460   16.910   2.5270   18.800   2.1110 -1.895000 3.293000 
1 1 1   46   18   32 o   28.480   1.0470   28.390   1.5260   28.580   1.4330 -0.1859000 2.093000 
1 1 1   46   18   33 o   8.6320   2.3040   9.5840   3.3750   7.6790   3.1370 1.905000 4.607000 
1 1 1   46   18   34 o   6.8750   2.1230   6.0270   2.8240   7.7220   3.1700 -1.694000 4.246000 
1 1 1   46   19    0 o   9.4180   3.4960   9.4180   3.4960   9.4180   3.4960 0.000000 0.000000 
1 1 1   46   19    1 o   22.840   1.4040   23.320   1.9800   22.360   1.9920 0.9615000 2.809000 
1 1 1   46   19    2 o   20.130   1.5610   19.990   2.2410   20.280   2.1750 -0.2894000 3.123000 
1 1 1   46   19    3 o   9.1040   2.4360   9.9960   3.5440   8.2130   3.3440 1.783000 4.873000 
1 1 1   46   19    4 o   19.950   1.6810   18.970   2.5120   20.930   2.2340 -1.961000 3.361000 
1 1 1   46   19    5 o   32.990   0.9959   31.880   1.4650   34.110   1.3500 -2.230000 1.992000 
1 1 1   46   19    6 o   24.320   1.3590   23.150   2.0480   25.480   1.7870 -2.328000 2.718000 
1 1 1   46   19    7 o   48.680   0.7110   49.650   1.0120   47.700   0.9991 1.949000 1.422000 
1 1 1   46   19    8 o   46.860   0.7473   47.500   1.0530   46.220   1.0610 1.282000 1.495000 
1 1 1   46   19    9 o   15.420   2.0440   15.310   3.0190   15.540   2.7570 -0.2271000 4.089000 
1 1 1   46   19   10 o   19.580   1.6500   18.850   2.4520   20.300   2.2070 -1.447000 3.299000 
1 1 1   46   19   11 f   34.540   0.9852   33.970   1.5030   35.100   1.2750 -1.134000 1.970000 
1 1 1   46   19   12 o   9.0530   2.5160   11.280   3.9240   6.8320   3.1510 4.444000 5.032000 
1 1 1   46   19   13 o   38.290   0.8554   39.670   1.1670   36.920   1.2510 2.754000 1.711000 
1 1 1   46   19   14 f   9.9880   2.1570   14.300   3.3790   5.6800   2.6810 8.617000 4.314000 
1 1 1   46   19   15 o   22.280   1.3200   22.280   1.9330   22.280   1.7990 0.8049000E-02 2.641000 
1 1 1   46   19   16 o   22.020   1.3600   20.590   2.0770   23.450   1.7570 -2.859000 2.721000 
1 1 1   46   19   17 o   21.100   1.4930   20.190   2.3000   22.020   1.9040 -1.832000 2.986000 
1 1 1   46   19   18 o   22.860   1.3870   21.450   2.2050   24.260   1.6830 -2.815000 2.773000 
1 1 1   46   19   19 o   20.010   1.7240   18.900   2.9150   21.130   1.8410 -2.233000 3.448000 
1 1 1   46   19   20 o   16.990   1.8010   14.870   2.9930   19.110   2.0050 -4.244000 3.603000 
1 1 1   46   19   21 f   28.760   0.9436   27.660   1.4280   29.870   1.2340 -2.209000 1.887000 
1 1 1   46   19   22 o   11.010   2.2750   9.8160   3.3270   12.200   3.1020 -2.388000 4.549000 
1 1 1   46   19   23 o   12.010   2.1540   10.290   3.3290   13.730   2.7350 -3.433000 4.309000 
1 1 1   46   19   24 o   14.550   1.9440   12.560   3.0830   16.530   2.3700 -3.973000 3.889000 
1 1 1   46   19   25 o   9.7840   1.8940   5.5110   2.6150   14.060   2.7390 -8.546000 3.787000 
1 1 1   46   19   26 f   14.640   2.2540   18.620   2.6930   10.660   3.6160 7.956000 4.509000 
1 1 1   46   19   27 o   10.860   2.1700   7.7810   3.2430   13.930   2.8860 -6.149000 4.341000 
1 1 1   46   19   28 o   21.030   1.3810   21.160   2.0460   20.890   1.8560 0.2715000 2.763000 
1 1 1   46   19   29 o   8.8280   2.3400   9.1410   3.3760   8.5140   3.2400 0.6270000 4.680000 
1 1 1   46   19   30 o   6.7760   2.1050   7.2240   3.0900   6.3280   2.8610 0.8966000 4.211000 
1 1 1   46   19   31 o   21.080   1.3410   20.730   1.9730   21.420   1.8170 -0.6903000 2.682000 
1 1 1   46   19   32 o   18.160   1.6320   18.840   2.3180   17.490   2.2980 1.355000 3.263000 
1 1 1   46   19   33 o   10.860   2.3730   11.900   3.3740   9.8100   3.3370 2.091000 4.746000 
1 1 1   46   20    0 o   20.670   2.1880   20.670   2.1880   20.670   2.1880 0.000000 0.000000 
1 1 1   46   20    1 o   12.300   2.4220   12.500   3.4230   12.100   3.4280 0.3952000 4.844000 
1 1 1   46   20    2 o   9.0200   2.4160   10.030   3.4990   8.0070   3.3330 2.026000 4.832000 
1 1 1   46   20    3 o   13.260   2.3380   12.550   3.4730   13.960   3.1310 -1.415000 4.676000 
1 1 1   46   20    4 o   7.8320   2.2610   5.8370   2.7830   9.8280   3.5640 -3.991000 4.522000 
1 1 1   46   20    5 o   20.720   1.5460   22.000   2.0600   19.440   2.3050 2.562000 3.092000 
1 1 1   46   20    6 o   10.160   2.4070   9.1730   3.4120   11.150   3.3960 -1.977000 4.814000 
1 1 1   46   20    7 o   31.690   1.0120   31.750   1.4250   31.630   1.4370 0.1200000 2.024000 
1 1 1   46   20    8 o   39.480   0.8759   39.580   1.3380   39.370   1.1310 0.2144000 1.752000 
1 1 1   46   20    9 o   23.370   1.3410   21.920   2.0090   24.830   1.7760 -2.916000 2.681000 
1 1 1   46   20   10 o   41.020   0.9764   43.190   1.5310   38.850   1.2120 4.344000 1.953000 
1 1 1   46   20   11 o   32.520   1.0480   33.130   1.3870   31.900   1.5710 1.229000 2.096000 
1 1 1   46   20   12 o   16.800   2.1600   8.5180   3.7920   25.090   2.0680 -16.57000 4.319000 
1 1 1   46   20   13 o   30.980   0.9900   31.570   1.3660   30.390   1.4330 1.179000 1.980000 
1 1 1   46   20   14 o   16.280   1.8710   15.560   2.7700   17.000   2.5140 -1.442000 3.741000 
1 1 1   46   20   15 o   11.470   2.3400   11.390   3.3410   11.540   3.2780 -0.1527000 4.680000 
1 1 1   46   20   16 o   4.5760   1.6090   4.4010   2.2060   4.7520   2.3410 -0.3509000 3.217000 
1 1 1   46   20   17 o   36.720   0.8943   35.200   1.3960   38.230   1.1180 -3.028000 1.789000 
1 1 1   46   20   18 o   28.830   1.3250   32.380   1.4440   25.290   2.2220 7.086000 2.649000 
1 1 1   46   20   19 o   5.5990   2.6820   5.5990   2.6820  ?   ?       ?      ? 
1 1 1   46   20   20 o   20.550   1.3480   21.470   1.8020   19.620   2.0040 1.853000 2.695000 
1 1 1   46   20   21 o   8.3780   2.2270   7.2800   3.0870   9.4750   3.2110 -2.195000 4.454000 
1 1 1   46   20   22 o   17.990   1.5670   17.420   2.3220   18.570   2.1050 -1.145000 3.134000 
1 1 1   46   20   23 o   11.940   2.2610   12.810   3.2080   11.060   3.1860 1.751000 4.522000 
1 1 1   46   20   24 o   15.920   1.8300   15.100   2.7700   16.740   2.3930 -1.639000 3.661000 
1 1 1   46   20   25 o   9.4520   2.4460   9.3470   3.6450   9.5570   3.2640 -0.2100000 4.893000 
1 1 1   46   20   26 o   17.170   1.9130   16.940   3.0230   17.390   2.3440 -0.4483000 3.825000 
1 1 1   46   20   27 o   8.3060   2.3590   8.6360   3.5340   7.9770   3.1270 0.6589000 4.719000 
1 1 1   46   20   28 o   18.620   1.5600   16.960   2.4660   20.280   1.9120 -3.320000 3.120000 
1 1 1   46   20   29 o   19.330   1.4860   21.190   1.9740   17.460   2.2210 3.730000 2.972000 
1 1 1   46   20   30 o   16.450   1.7510   16.090   2.5890   16.820   2.3590 -0.7266000 3.502000 
1 1 1   46   20   31 o   14.150   2.0550   11.190   3.3970   17.110   2.3150 -5.920000 4.111000 
1 1 1   46   20   32 o   6.8230   2.1120   6.2180   2.8580   7.4270   3.1110 -1.208000 4.225000 
1 1 1   46   20   33 o   22.260   1.4970   24.620   1.7500   19.890   2.4300 4.725000 2.994000 
1 1 1   46   21    0 o   40.940   1.1750   40.940   1.1750   40.940   1.1750 0.000000 0.000000 
1 1 1   46   21    1 o   33.210   1.0010   33.250   1.3960   33.170   1.4350 0.8245000E-01 2.002000 
1 1 1   46   21    2 o   15.220   2.1870   12.680   3.5040   17.760   2.6170 -5.085000 4.374000 
1 1 1   46   21    3 o   15.840   2.1500   19.250   2.3290   12.430   3.6150 6.826000 4.300000 
1 1 1   46   21    4 o   14.660   2.2450   11.670   3.4890   17.650   2.8250 -5.975000 4.489000 
1 1 1   46   21    5 o   13.510   2.0650   8.3700   3.3630   18.640   2.3980 -10.27000 4.130000 
1 1 1   46   21    6 o   35.810   0.8880   34.760   1.3030   36.860   1.2070 -2.096000 1.776000 
1 1 1   46   21    7 o   12.780   2.7400   13.920   4.0590   11.650   3.6820 2.265000 5.480000 
1 1 1   46   21    8 o   14.340   2.3970   16.380   3.2730   12.300   3.5030 4.081000 4.794000 
1 1 1   46   21    9 o   35.270   0.8954   35.790   1.2720   34.750   1.2610 1.046000 1.791000 
1 1 1   46   21   10 o   31.580   1.0000   29.530   1.5250   33.630   1.2960 -4.100000 2.001000 
1 1 1   46   21   11 o   19.510   1.5180   18.910   2.1770   20.110   2.1170 -1.199000 3.037000 
1 1 1   46   21   12 f   35.060   0.9095   35.430   1.3020   34.690   1.2710 0.7434000 1.819000 
1 1 1   46   21   13 o   25.130   1.1780   25.690   1.6480   24.570   1.6830 1.122000 2.355000 
1 1 1   46   21   14 o   13.730   2.1190   13.180   3.0610   14.280   2.9300 -1.099000 4.237000 
1 1 1   46   21   16 o   25.110   1.5830   19.140   2.6030   31.070   1.8020 -11.93000 3.166000 
1 1 1   46   21   17 o   36.730   0.9272   38.930   1.2500   34.520   1.3690 4.411000 1.854000 
1 1 1   46   21   18 o   9.6920   2.4930   9.8600   3.5320   9.5230   3.5200 0.3368000 4.986000 
1 1 1   46   21   19 o   9.0250   2.1190   6.5740   2.9150   11.480   3.0760 -4.903000 4.238000 
1 1 1   46   21   20 f   8.2130   2.2420   9.0050   3.2610   7.4200   3.0770 1.585000 4.484000 
1 1 1   46   21   21 f   15.900   1.7660   16.380   2.4640   15.430   2.5310 0.9497000 3.532000 
1 1 1   46   21   22 o   9.0940   2.3050   9.0460   3.2910   9.1420   3.2270 -0.9614000E-01 4.609000 
1 1 1   46   21   23 o   14.870   2.0750   14.560   3.1930   15.190   2.6500 -0.6337000 4.150000 
1 1 1   46   21   24 o   19.220   2.0090   17.630   3.4960   20.820   1.9790 -3.189000 4.017000 
1 1 1   46   21   25 o   4.9260   1.6950   4.2150   2.1140   5.6370   2.6490 -1.422000 3.389000 
1 1 1   46   21   26 o   13.360   2.1970   15.640   2.9760   11.080   3.2320 4.556000 4.394000 
1 1 1   46   21   27 o   7.1780   2.1220   5.8810   2.7500   8.4750   3.2320 -2.594000 4.243000 
1 1 1   46   21   28 o   21.190   1.3450   21.630   1.9200   20.750   1.8840 0.8778000 2.690000 
1 1 1   46   21   29 o   15.520   1.9300   14.960   2.8900   16.090   2.5580 -1.130000 3.859000 
1 1 1   46   21   30 o   13.890   2.0400   15.760   2.6340   12.010   3.1150 3.751000 4.079000 
1 1 1   46   21   31 o   17.430   1.7130   16.820   2.5700   18.040   2.2660 -1.224000 3.427000 
1 1 1   46   21   32 o   7.4190   2.2310   7.2220   3.1300   7.6160   3.1800 -0.3941000 4.462000 
1 1 1   46   22    0 o   6.3950   2.9230   6.3950   2.9230   6.3950   2.9230 0.000000 0.000000 
1 1 1   46   22    1 o   37.700   0.8703   37.040   1.2680   38.360   1.1920 -1.318000 1.741000 
1 1 1   46   22    2 o   23.710   1.3380   23.740   1.8760   23.680   1.9090 0.5970000E-01 2.676000 
1 1 1   46   22    3 o   23.790   1.3790   23.070   1.8610   24.510   2.0360 -1.444000 2.758000 
1 1 1   46   22    4 o   22.690   1.4230   21.740   2.1080   23.640   1.9120 -1.899000 2.846000 
1 1 1   46   22    5 o   7.5890   2.2550   6.8350   3.0630   8.3420   3.3120 -1.506000 4.511000 
1 1 1   46   22    6 o   7.5630   2.2060   6.4660   2.9490   8.6600   3.2820 -2.194000 4.413000 
1 1 1   46   22    7 o   20.610   1.5140   19.150   2.3390   22.080   1.9230 -2.923000 3.028000 
1 1 1   46   22    8 f   21.640   1.3380   22.140   1.8970   21.130   1.8870 1.011000 2.675000 
1 1 1   46   22    9 o   25.080   1.2100   24.980   1.7570   25.190   1.6650 -0.2172000 2.420000 
1 1 1   46   22   10 o   25.530   1.1830   25.020   1.7850   26.050   1.5530 -1.034000 2.366000 
1 1 1   46   22   11 o   9.6760   2.3930   9.4180   3.3680   9.9330   3.4020 -0.5147000 4.786000 
1 1 1   46   22   12 f   49.450   0.7004   49.450   0.9723   49.440   1.0080 0.1334000E-01 1.401000 
1 1 1   46   22   13 o   10.630   2.5040   11.350   3.6820   9.9130   3.3950 1.440000 5.008000 
1 1 1   46   22   14 o   17.740   2.1210   10.930   3.7020   24.550   2.0720 -13.63000 4.242000 
1 1 1   46   22   15 o   28.610   1.3330   29.180   1.4900   28.040   2.2110 1.146000 2.666000 
1 1 1   46   22   16 o   40.220   0.9609   39.250   1.3700   41.190   1.3470 -1.942000 1.922000 
1 1 1   46   22   17 o   19.220   1.6250   15.230   2.5740   23.220   1.9840 -7.988000 3.250000 
1 1 1   46   22   18 o   22.660   1.2170   24.000   1.6070   21.320   1.8280 2.679000 2.434000 
1 1 1   46   22   19 o   14.200   1.9080   13.240   2.8630   15.150   2.5240 -1.907000 3.817000 
1 1 1   46   22   20 o   11.570   2.2470   10.610   3.2050   12.540   3.1490 -1.936000 4.494000 
1 1 1   46   22   21 o   8.0880   2.2200   9.4720   3.3190   6.7050   2.9490 2.768000 4.440000 
1 1 1   46   22   22 o   18.210   1.4970   16.490   2.3470   19.940   1.8590 -3.447000 2.994000 
1 1 1   46   22   23 o   16.010   2.1190   15.290   3.5000   16.730   2.3900 -1.435000 4.238000 
1 1 1   46   22   24 o   6.1370   1.9740   7.6090   3.2040   4.6660   2.3070 2.943000 3.949000 
1 1 1   46   22   25 o   10.090   2.1980   12.580   3.0640   7.6010   3.1540 4.974000 4.397000 
1 1 1   46   22   26 f   29.860   0.9320   28.690   1.3170   31.040   1.3190 -2.341000 1.864000 
1 1 1   46   22   27 o   17.110   1.7350   17.190   2.2890   17.020   2.6090 0.1616000 3.471000 
1 1 1   46   22   28 o   32.730   0.9178   33.010   1.2860   32.450   1.3100 0.5629000 1.836000 
1 1 1   46   22   29 o   10.690   2.3940   10.400   3.4270   10.990   3.3440 -0.5820000 4.788000 
1 1 1   46   22   30 o   22.120   1.3160   23.020   1.8480   21.220   1.8740 1.801000 2.632000 
1 1 1   46   22   31 o   11.260   2.3170   10.480   3.3760   12.040   3.1750 -1.560000 4.635000 
1 1 1   46   23    0 o   6.2590   2.8830   6.2590   2.8830   6.2590   2.8830 0.000000 0.000000 
1 1 1   46   23    1 o   30.510   1.0110   30.290   1.4450   30.730   1.4140 -0.4405000 2.021000 
1 1 1   46   23    2 o   6.6710   2.1100   6.5470   2.9520   6.7950   3.0140 -0.2477000 4.219000 
1 1 1   46   23    3 o   9.9000   2.4000   8.8050   3.3040   11.000   3.4810 -2.190000 4.799000 
1 1 1   46   23    4 o   12.960   2.2580   14.380   2.9990   11.540   3.3760 2.842000 4.516000 
1 1 1   46   23    5 o   10.630   2.3120   8.5940   3.3210   12.670   3.2190 -4.076000 4.625000 
1 1 1   46   23    6 o   26.910   1.0990   27.980   1.5150   25.850   1.5920 2.138000 2.198000 
1 1 1   46   23    7 o   25.700   1.1840   26.940   1.6610   24.460   1.6870 2.487000 2.368000 
1 1 1   46   23    8 o   8.7280   2.2890   10.570   3.4540   6.8810   3.0050 3.694000 4.578000 
1 1 1   46   23    9 f   8.0130   2.2090   6.1080   2.8390   9.9170   3.3850 -3.809000 4.418000 
1 1 1   46   23   10 o   8.9370   2.3670   9.3090   3.3910   8.5660   3.3030 0.7429000 4.734000 
1 1 1   46   23   11 f   13.640   2.1930   12.550   3.1710   14.730   3.0300 -2.184000 4.386000 
1 1 1   46   23   12 o   44.830   0.9427   44.680   1.2330   44.990   1.4260 -0.3097000 1.885000 
1 1 1   46   23   13 o   12.960   1.9160   19.350   2.2220   6.5700   3.1220 12.78000 3.832000 
1 1 1   46   23   14 o   4.4280   2.2050   4.4280   2.2050  ?   ?       ?      ? 
1 1 1   46   23   15 o   19.060   1.8690   24.180   1.7580   13.940   3.2990 10.24000 3.738000 
1 1 1   46   23   16 o   25.580   1.0650   25.040   1.5880   26.130   1.4210 -1.092000 2.131000 
1 1 1   46   23   17 o   15.650   1.7950   14.040   2.7500   17.250   2.3080 -3.205000 3.591000 
1 1 1   46   23   18 o   15.470   1.8590   14.420   2.6750   16.530   2.5830 -2.106000 3.718000 
1 1 1   46   23   19 o   12.490   2.0870   14.500   2.5970   10.480   3.2680 4.021000 4.174000 
1 1 1   46   23   20 o   13.970   2.0250   17.540   2.2460   10.390   3.3700 7.144000 4.049000 
1 1 1   46   23   21 o   8.8260   2.3190   10.030   3.3760   7.6220   3.1810 2.407000 4.639000 
1 1 1   46   23   22 o   33.580   0.9796   34.030   1.5120   33.130   1.2460 0.8963000 1.959000 
1 1 1   46   23   23 o   6.7970   2.1760   6.2320   2.9630   7.3620   3.1890 -1.131000 4.353000 
1 1 1   46   23   24 o   8.5890   2.3250   8.7220   3.2760   8.4560   3.2990 0.2656000 4.649000 
1 1 1   46   23   25 o   6.7780   2.0080   8.9220   3.3000   4.6340   2.2880 4.288000 4.016000 
1 1 1   46   23   26 o   6.2900   2.0040   6.5040   2.8810   6.0770   2.7870 0.4270000 4.008000 
1 1 1   46   23   27 o   7.8910   2.2050   9.0850   3.2830   6.6970   2.9440 2.389000 4.410000 
1 1 1   46   23   28 o   33.670   0.8948   33.550   1.2670   33.780   1.2630 -0.2351000 1.790000 
1 1 1   46   23   29 o   22.090   1.3150   22.080   1.8730   22.100   1.8480 -0.1457000E-01 2.631000 
1 1 1   46   23   30 o   16.860   1.7160   16.390   2.5120   17.330   2.3390 -0.9366000 3.433000 
1 1 1   46   24    0 o   7.5800   3.2160   7.5800   3.2160   7.5800   3.2160 0.000000 0.000000 
1 1 1   46   24    1 o   8.2250   2.3040   9.1010   3.3550   7.3500   3.1590 1.751000 4.608000 
1 1 1   46   24    2 f   25.270   1.1160   24.000   1.6480   26.550   1.5060 -2.549000 2.233000 
1 1 1   46   24    3 o   25.620   1.1760   24.080   1.7270   27.160   1.5950 -3.078000 2.351000 
1 1 1   46   24    4 o   7.3360   2.2260   7.0600   3.0800   7.6130   3.2150 -0.5533000 4.452000 
1 1 1   46   24    5 o   7.4530   2.2240   7.5040   3.1520   7.4030   3.1370 0.1008000 4.447000 
1 1 1   46   24    6 o   12.240   2.3750   11.090   3.4600   13.390   3.2550 -2.299000 4.750000 
1 1 1   46   24    7 o   6.6260   2.0710   5.4380   2.6020   7.8150   3.2230 -2.377000 4.142000 
1 1 1   46   24    8 o   19.940   1.5390   19.790   2.1020   20.080   2.2480 -0.2903000 3.077000 
1 1 1   46   24    9 o   12.350   2.6300   10.480   3.8930   14.210   3.5350 -3.726000 5.259000 
1 1 1   46   24   10 o   24.860   1.3660   23.150   2.1460   26.560   1.6920 -3.407000 2.732000 
1 1 1   46   24   11 o   20.450   1.9020   20.810   3.0020   20.080   2.3370 0.7259000 3.805000 
1 1 1   46   24   12 o   22.610   1.5030   20.110   2.2200   25.120   2.0260 -5.004000 3.006000 
1 1 1   46   24   13 o   13.050   2.1720   15.550   2.7450   10.560   3.3660 4.996000 4.344000 
1 1 1   46   24   14 o   29.220   0.9686   28.780   1.4100   29.660   1.3280 -0.8784000 1.937000 
1 1 1   46   24   15 o   8.5830   2.2000   6.9380   2.9600   10.230   3.2550 -3.290000 4.400000 
1 1 1   46   24   16 o   11.670   2.1870   13.870   2.8250   9.4800   3.3390 4.387000 4.374000 
1 1 1   46   24   17 o   7.2270   2.1710   7.2600   3.0800   7.1940   3.0600 0.6665000E-01 4.342000 
1 1 1   46   24   18 o   21.200   1.3010   20.240   1.8770   22.160   1.8040 -1.921000 2.603000 
1 1 1   46   24   19 o   7.7310   2.2310   6.9630   3.0080   8.5000   3.2950 -1.537000 4.461000 
1 1 1   46   24   20 o   18.220   2.2340   19.460   2.6910   16.980   3.5660 2.483000 4.467000 
1 1 1   46   24   21 o   8.6420   2.2950   6.5510   2.9570   10.730   3.5100 -4.182000 4.589000 
1 1 1   46   24   22 o   28.050   1.0830   31.250   1.2650   24.840   1.7590 6.413000 2.167000 
1 1 1   46   24   23 f   11.390   2.0100   7.0110   2.9450   15.780   2.7350 -8.767000 4.019000 
1 1 1   46   24   24 o   10.240   2.2920   10.360   3.2100   10.120   3.2730 0.2388000 4.584000 
1 1 1   46   24   25 o   13.400   1.9650   13.100   2.7830   13.690   2.7760 -0.5912000 3.931000 
1 1 1   46   24   26 o   18.250   1.5330   17.450   2.2650   19.060   2.0660 -1.612000 3.065000 
1 1 1   46   24   27 o   7.4130   2.1300   8.7630   3.2260   6.0640   2.7810 2.699000 4.260000 
1 1 1   46   24   28 o   14.210   2.0780   11.430   3.3790   17.000   2.4200 -5.580000 4.156000 
1 1 1   46   24   29 o   23.900   1.2500   22.990   1.8480   24.800   1.6850 -1.804000 2.501000 
1 1 1   46   25    0 o   11.600   3.3680   11.600   3.3680   11.600   3.3680 0.000000 0.000000 
1 1 1   46   25    1 o   13.940   2.0610   11.080   3.2800   16.790   2.4950 -5.705000 4.122000 
1 1 1   46   25    2 o   15.140   1.8820   14.330   2.8120   15.960   2.5000 -1.629000 3.763000 
1 1 1   46   25    3 o   15.890   1.9200   15.340   2.9260   16.450   2.4870 -1.115000 3.840000 
1 1 1   46   25    4 o   20.000   1.7850   15.010   3.1860   24.990   1.6090 -9.986000 3.569000 
1 1 1   46   25    5 o   17.430   2.0090   19.000   2.4820   15.860   3.1610 3.136000 4.019000 
1 1 1   46   25    6 o   13.650   2.2460   17.920   2.6220   9.3900   3.6470 8.528000 4.492000 
1 1 1   46   25    7 o   17.720   2.1030   12.740   3.3580   22.690   2.5310 -9.948000 4.205000 
1 1 1   46   25    8 o   29.070   1.1950   29.190   1.6010   28.950   1.7750 0.2356000 2.390000 
1 1 1   46   25    9 o   23.040   1.2880   20.180   1.9180   25.890   1.7180 -5.711000 2.575000 
1 1 1   46   25   10 o   13.940   2.3520   14.220   3.4170   13.650   3.2320 0.5724000 4.703000 
1 1 1   46   25   11 o   6.4440   2.0480   6.2510   2.8430   6.6370   2.9480 -0.3866000 4.096000 
1 1 1   46   25   12 o   20.850   1.4120   21.940   1.8710   19.750   2.1140 2.192000 2.823000 
1 1 1   46   25   13 o   33.570   0.8939   33.180   1.3240   33.970   1.2020 -0.7935000 1.788000 
1 1 1   46   25   14 o   12.340   2.1060   14.160   2.7570   10.520   3.1830 3.642000 4.212000 
1 1 1   46   25   15 o   14.380   1.8970   14.820   2.4620   13.940   2.8880 0.8834000 3.795000 
1 1 1   46   25   16 o   9.1520   2.3140   9.9090   3.2520   8.3950   3.2930 1.515000 4.629000 
1 1 1   46   25   17 f   29.110   1.1160   30.900   1.6900   27.320   1.4590 3.585000 2.233000 
1 1 1   46   25   18 o   9.6630   2.2930   8.5210   3.2330   10.800   3.2530 -2.284000 4.586000 
1 1 1   46   25   19 o   15.510   1.9370   18.410   2.1120   12.600   3.2470 5.814000 3.873000 
1 1 1   46   25   20 o   7.9060   3.4670   7.9060   3.4670  ?   ?       ?      ? 
1 1 1   46   25   21 o   13.250   2.3560   17.490   3.2020   9.0130   3.4580 8.477000 4.713000 
1 1 1   46   25   22 o   6.7900   2.0060   8.4200   3.1560   5.1600   2.4770 3.260000 4.012000 
1 1 1   46   25   23 o   20.780   1.2960   19.530   1.9900   22.020   1.6600 -2.491000 2.592000 
1 1 1   46   25   24 o   8.2790   2.2520   7.9140   3.1110   8.6430   3.2570 -0.7288000 4.504000 
1 1 1   46   25   25 o   10.620   2.2880   11.660   3.1890   9.5720   3.2830 2.087000 4.577000 
1 1 1   46   25   26 o   16.910   1.6660   17.740   2.1510   16.090   2.5450 1.659000 3.332000 
1 1 1   46   25   27 o   11.800   2.2630   12.570   3.1910   11.030   3.2090 1.537000 4.525000 
1 1 1   46   25   28 o   14.900   1.9640   12.300   3.2310   17.490   2.2360 -5.184000 3.929000 
1 1 1   46   26    1 o   5.9210   2.7500   5.9210   2.7500  ?   ?       ?      ? 
1 1 1   46   26    2 o   13.530   2.1130   17.280   2.5360   9.7830   3.3810 7.496000 4.226000 
1 1 1   46   26    3 o   35.080   0.8493   35.340   1.1920   34.810   1.2100 0.5294000 1.699000 
1 1 1   46   26    4 o   26.170   1.1960   28.800   1.4420   23.540   1.9080 5.268000 2.392000 
1 1 1   46   26    5 o   10.220   2.1410   6.9270   3.0380   13.510   3.0190 -6.583000 4.283000 
1 1 1   46   26    6 o   7.9250   2.1990   6.9310   2.9890   8.9180   3.2260 -1.987000 4.398000 
1 1 1   46   26    7 o   13.190   2.1230   13.340   3.0080   13.030   2.9950 0.3116000 4.245000 
1 1 1   46   26    8 o   27.560   1.0050   27.300   1.4160   27.810   1.4260 -0.5042000 2.009000 
1 1 1   46   26    9 o   18.800   1.5530   16.700   2.4220   20.910   1.9440 -4.211000 3.106000 
1 1 1   46   26   10 o   14.860   1.8620   14.630   2.6420   15.090   2.6240 -0.4685000 3.724000 
1 1 1   46   26   11 o   12.410   2.1980   12.880   3.0650   11.940   3.1520 0.9354000 4.397000 
1 1 1   46   26   12 o   7.6090   2.1760   7.0490   3.0090   8.1700   3.1430 -1.121000 4.351000 
1 1 1   46   26   13 o   32.180   0.8854   32.040   1.1750   32.330   1.3250 -0.2828000 1.771000 
1 1 1   46   26   14 o   15.500   1.8810   14.100   2.8170   16.910   2.4920 -2.810000 3.761000 
1 1 1   46   26   15 o   16.850   1.9260   19.250   2.6250   14.450   2.8170 4.798000 3.851000 
1 1 1   46   26   16 o   8.2160   2.1300   5.8310   2.6710   10.600   3.3180 -4.769000 4.260000 
1 1 1   46   26   17 o   42.860   0.8169   46.530   1.0660   39.200   1.2380 7.334000 1.634000 
1 1 1   46   26   18 o   5.1310   2.5450   5.1310   2.5450  ?   ?       ?      ? 
1 1 1   46   26   19 o   13.220   2.5710   14.060   3.6830   12.390   3.5890 1.674000 5.143000 
1 1 1   46   26   20 o   15.780   1.8300   16.440   2.5990   15.120   2.5760 1.319000 3.660000 
1 1 1   46   26   21 o   13.180   1.9830   16.800   2.4250   9.5570   3.1380 7.240000 3.966000 
1 1 1   46   26   22 o   25.170   1.0090   25.530   1.4370   24.810   1.4180 0.7247000 2.019000 
1 1 1   46   26   23 o   22.110   1.1840   21.940   1.6470   22.280   1.7000 -0.3382000 2.367000 
1 1 1   46   26   24 o   17.000   1.5810   14.980   2.4580   19.010   1.9900 -4.022000 3.163000 
1 1 1   46   26   25 o   16.020   1.8010   14.890   2.6900   17.140   2.3960 -2.251000 3.603000 
1 1 1   46   26   26 o   6.0250   1.9470   5.3650   2.5460   6.6860   2.9460 -1.321000 3.894000 
1 1 1   46   26   27 o   20.910   1.3850   22.080   1.8420   19.730   2.0690 2.352000 2.770000 
1 1 1   46   27    0 o   8.8530   3.3760   8.8530   3.3760   8.8530   3.3760 0.000000 0.000000 
1 1 1   46   27    1 o   14.400   1.9990   15.720   2.6080   13.090   3.0320 2.628000 3.999000 
1 1 1   46   27    2 o   16.750   1.6320   16.350   2.4010   17.150   2.2100 -0.7965000 3.263000 
1 1 1   46   27    3 o   34.180   0.8682   34.590   1.2170   33.770   1.2390 0.8203000 1.736000 
1 1 1   46   27    4 f   7.6710   2.2190   7.0200   3.0090   8.3220   3.2630 -1.302000 4.438000 
1 1 1   46   27    5 o   14.280   2.0080   11.820   3.2520   16.750   2.3560 -4.932000 4.015000 
1 1 1   46   27    6 o   10.140   2.3320   8.8010   3.2870   11.470   3.3090 -2.674000 4.664000 
1 1 1   46   27    7 o   13.440   2.0500   11.720   3.1140   15.160   2.6670 -3.443000 4.100000 
1 1 1   46   27    8 o   8.1710   2.2110   9.6820   3.3100   6.6600   2.9330 3.022000 4.423000 
1 1 1   46   27    9 o   9.8790   2.3000   9.0870   3.2660   10.670   3.2390 -1.585000 4.600000 
1 1 1   46   27   10 o   21.630   1.3120   20.620   1.9920   22.640   1.7090 -2.019000 2.625000 
1 1 1   46   27   11 o   19.980   1.4130   18.880   2.1630   21.090   1.8180 -2.218000 2.826000 
1 1 1   46   27   12 f   25.100   1.1210   24.950   1.6260   25.250   1.5440 -0.3035000 2.242000 
1 1 1   46   27   13 o   5.6760   1.8820   6.2820   2.8600   5.0700   2.4490 1.212000 3.765000 
1 1 1   46   27   14 o   7.0970   2.1340   6.6510   2.9200   7.5430   3.1110 -0.8924000 4.267000 
1 1 1   46   27   15 o   20.370   2.1780   19.790   3.4460   20.940   2.6620 -1.149000 4.355000 
1 1 1   46   27   16 o   12.150   2.4680   17.810   3.9670   6.4980   2.9360 11.31000 4.935000 
1 1 1   46   27   17 o   16.830   1.8080   15.110   2.5840   18.550   2.5290 -3.439000 3.616000 
1 1 1   46   27   18 o   10.570   2.2050   12.350   2.8140   8.7890   3.3960 3.559000 4.411000 
1 1 1   46   27   19 o   6.6710   2.9190  ?   ?    6.6710   2.9190      ?      ? 
1 1 1   46   27   20 o   15.290   1.8510   13.440   3.0570   17.140   2.0890 -3.698000 3.703000 
1 1 1   46   27   21 o   25.720   1.0490   28.210   1.3830   23.230   1.5790 4.978000 2.099000 
1 1 1   46   27   22 o   25.220   1.1200   25.940   1.5850   24.500   1.5820 1.444000 2.239000 
1 1 1   46   27   23 o   23.930   1.1440   23.650   1.5780   24.220   1.6580 -0.5624000 2.289000 
1 1 1   46   27   24 o   11.320   2.2380   9.8150   3.3010   12.820   3.0230 -3.008000 4.476000 
1 1 1   46   27   25 o   10.430   2.2970   10.730   3.1820   10.120   3.3150 0.6134000 4.595000 
1 1 1   46   27   26 o   10.990   2.3740   14.400   3.2900   7.5940   3.4250 6.801000 4.749000 
1 1 1   46   28    0 o   6.9090   2.9830   6.9090   2.9830   6.9090   2.9830 0.000000 0.000000 
1 1 1   46   28    1 o   18.610   1.4760   17.140   2.2490   20.090   1.9120 -2.953000 2.952000 
1 1 1   46   28    2 f   8.1100   2.2520   6.9090   3.0360   9.3120   3.3260 -2.404000 4.503000 
1 1 1   46   28    3 o   13.780   2.0290   11.660   3.2940   15.910   2.3710 -4.243000 4.059000 
1 1 1   46   28    4 o   8.6770   2.1820   10.540   3.2320   6.8130   2.9320 3.728000 4.364000 
1 1 1   46   28    5 o   23.570   1.2190   25.630   1.5290   21.500   1.9000 4.134000 2.438000 
1 1 1   46   28    6 o   19.950   1.4050   19.270   2.0350   20.620   1.9390 -1.347000 2.811000 
1 1 1   46   28    7 o   17.960   1.5840   17.490   2.2530   18.430   2.2280 -0.9438000 3.168000 
1 1 1   46   28    8 o   7.9280   2.1630   5.9380   2.7240   9.9180   3.3600 -3.980000 4.326000 
1 1 1   46   28    9 o   11.600   2.2580   12.780   3.1120   10.430   3.2720 2.350000 4.516000 
1 1 1   46   28   10 o   13.840   2.0110   14.690   2.7040   12.990   2.9780 1.704000 4.023000 
1 1 1   46   28   11 o   33.290   0.9751   34.780   1.4790   31.800   1.2720 2.973000 1.950000 
1 1 1   46   28   12 o   30.550   0.9661   30.520   1.4130   30.590   1.3180 -0.7205000E-01 1.932000 
1 1 1   46   28   13 o   11.560   2.2400   9.1100   3.3220   14.020   3.0060 -4.910000 4.480000 
1 1 1   46   28   14 o   13.180   3.6540   13.180   3.6540  ?   ?       ?      ? 
1 1 1   46   28   15 f   17.640   2.3170   19.800   2.9130   15.470   3.6030 4.325000 4.634000 
1 1 1   46   28   16 o   16.130   1.6750   16.280   2.3370   15.980   2.3990 0.3033000 3.349000 
1 1 1   46   28   17 o   7.3800   2.1160   6.4400   2.8310   8.3210   3.1460 -1.881000 4.232000 
1 1 1   46   28   18 o   13.060   2.1550   13.440   2.9610   12.690   3.1330 0.7503000 4.311000 
1 1 1   46   28   19 o   14.300   1.9530   13.500   2.8700   15.090   2.6490 -1.591000 3.906000 
1 1 1   46   28   20 o   27.810   0.9441   27.320   1.3590   28.300   1.3110 -0.9802000 1.888000 
1 1 1   46   28   21 o   29.120   0.9453   28.220   1.3750   30.030   1.2980 -1.807000 1.891000 
1 1 1   46   28   22 o   7.2500   2.1140   6.4980   2.8310   8.0020   3.1410 -1.504000 4.228000 
1 1 1   46   28   23 o   20.240   1.4010   16.930   2.2860   23.540   1.6210 -6.613000 2.802000 
1 1 1   46   28   24 o   7.4680   2.0830   8.9680   3.1340   5.9680   2.7440 3.000000 4.165000 
1 1 1   46   29    0 o   31.440   1.3560   31.440   1.3560   31.440   1.3560 0.000000 0.000000 
1 1 1   46   29    1 o   24.560   1.1650   23.560   1.7800   25.560   1.5020 -1.997000 2.329000 
1 1 1   46   29    2 o   18.510   1.4810   18.880   2.1180   18.150   2.0720 0.7242000 2.963000 
1 1 1   46   29    3 o   18.120   1.5430   17.330   2.3100   18.900   2.0460 -1.567000 3.085000 
1 1 1   46   29    4 o   5.3410   1.7980   4.9970   2.4210   5.6860   2.6600 -0.6892000 3.597000 
1 1 1   46   29    5 o   4.6840   1.6270   4.6610   2.2980   4.7060   2.3050 -0.4564000E-01 3.255000 
1 1 1   46   29    6 o   7.1290   2.2080   7.8870   3.3410   6.3700   2.8870 1.518000 4.416000 
1 1 1   46   29    7 o   11.630   2.2550   8.1960   3.2230   15.060   3.1560 -6.868000 4.511000 
1 1 1   46   29    8 o   31.020   1.2150   37.310   1.5850   24.720   1.8410 12.60000 2.430000 
1 1 1   46   29    9 o   26.440   1.2220   26.010   1.7150   26.870   1.7420 -0.8522000 2.444000 
1 1 1   46   29   10 o   6.1630   2.0740   5.9130   2.8430   6.4120   3.0220 -0.4989000 4.149000 
1 1 1   46   29   11 o   5.8490   1.9780   6.0730   2.8760   5.6260   2.7150 0.4464000 3.955000 
1 1 1   46   29   12 o   35.960   0.8794   35.180   1.3640   36.740   1.1100 -1.567000 1.759000 
1 1 1   46   29   13 o   13.470   2.2250   13.010   2.9750   13.930   3.3100 -0.9167000 4.450000 
1 1 1   46   29   14 o   11.550   2.2950   12.080   3.3010   11.020   3.1880 1.056000 4.589000 
1 1 1   46   29   15 o   7.0950   2.0170   8.7010   3.1270   5.4900   2.5500 3.211000 4.035000 
1 1 1   46   29   16 o   11.170   2.1310   8.4160   3.2420   13.920   2.7670 -5.508000 4.262000 
1 1 1   46   29   17 o   7.4690   2.1580   7.3830   2.9890   7.5560   3.1140 -0.1727000 4.316000 
1 1 1   46   29   18 o   10.470   2.1070   8.1580   3.0400   12.780   2.9190 -4.621000 4.214000 
1 1 1   46   29   19 o   19.790   1.3090   20.010   1.8910   19.570   1.8110 0.4341000 2.618000 
1 1 1   46   29   20 o   10.110   2.0640   6.9600   3.0170   13.270   2.8180 -6.305000 4.129000 
1 1 1   46   29   21 o   16.210   1.6900   14.750   2.6000   17.660   2.1610 -2.908000 3.381000 
1 1 1   46   29   22 o   11.830   2.2250   13.080   3.0430   10.590   3.2490 2.491000 4.451000 
1 1 1   46   29   23 o   18.370   1.4810   18.350   1.9840   18.390   2.2000 -0.4387000E-01 2.962000 
1 1 1   46   30    0 o   30.950   1.7790   30.950   1.7790   30.950   1.7790 0.000000 0.000000 
1 1 1   46   30    1 o   29.960   1.3110   29.780   1.6150   30.140   2.0650 -0.3522000 2.622000 
1 1 1   46   30    2 o   57.360   1.2130  ?   ?    57.360   1.2130      ?      ? 
1 1 1   46   30    3 o   41.810   0.9259   44.150   1.3840   39.460   1.2300 4.697000 1.852000 
1 1 1   46   30    4 o   15.020   2.6330   14.300   3.9970   15.740   3.4280 -1.433000 5.266000 
1 1 1   46   30    5 o   13.360   2.1470   11.800   3.2820   14.920   2.7680 -3.123000 4.293000 
1 1 1   46   30    6 o   28.910   1.1290   28.550   1.7190   29.270   1.4640 -0.7118000 2.258000 
1 1 1   46   30    7 o   6.1050   2.1080   6.4490   3.1290   5.7610   2.8270 0.6875000 4.217000 
1 1 1   46   30    8 o   28.850   1.0510   27.580   1.4300   30.120   1.5400 -2.537000 2.102000 
1 1 1   46   30    9 o   26.520   1.1480   28.640   1.6670   24.400   1.5800 4.240000 2.297000 
1 1 1   46   30   10 o   17.620   1.6180   20.830   1.8440   14.410   2.6580 6.424000 3.235000 
1 1 1   46   30   11 o   25.470   1.2040   25.050   1.9030   25.890   1.4740 -0.8421000 2.407000 
1 1 1   46   30   12 o   11.660   2.0260   14.520   2.5290   8.8070   3.1650 5.711000 4.051000 
1 1 1   46   30   13 o   21.100   1.2580   20.980   1.7480   21.210   1.8090 -0.2326000 2.516000 
1 1 1   46   30   14 o   7.3440   2.2410   7.1310   3.1460   7.5570   3.1920 -0.4257000 4.482000 
1 1 1   46   30   15 o   9.4090   1.9460   5.8110   2.6550   13.010   2.8460 -7.195000 3.892000 
1 1 1   46   30   16 o   6.8810   2.0600   6.8350   2.8740   6.9280   2.9530 -0.9384000E-01 4.121000 
1 1 1   46   30   17 f   7.8870   2.1800   8.7070   3.1800   7.0670   2.9830 1.640000 4.360000 
1 1 1   46   30   18 o   11.960   2.1020   9.2460   3.2830   14.670   2.6270 -5.425000 4.205000 
1 1 1   46   30   19 o   12.410   2.0780   11.310   3.0110   13.500   2.8640 -2.193000 4.155000 
1 1 1   46   30   20 o   5.5490   1.8160   6.2370   2.7630   4.8610   2.3560 1.375000 3.631000 
1 1 1   46   30   21 o   11.110   2.1990   10.930   3.1160   11.300   3.1040 -0.3695000 4.398000 
1 1 1   46   31    0 o   20.260   2.3020   20.260   2.3020   20.260   2.3020 0.000000 0.000000 
1 1 1   46   31    1 o   16.330   2.1720   10.400   3.9470   22.250   1.8130 -11.85000 4.344000 
1 1 1   46   31    2 o   13.800   2.2540   17.150   2.7350   10.440   3.5840 6.707000 4.509000 
1 1 1   46   31    3 o   17.670   1.9610   18.690   2.7140   16.640   2.8310 2.046000 3.922000 
1 1 1   46   31    4 o   13.450   2.1720   11.850   3.5340   15.050   2.5250 -3.199000 4.343000 
1 1 1   46   31    5 o   27.580   1.0830   25.600   1.7220   29.560   1.3150 -3.963000 2.166000 
1 1 1   46   31    6 o   6.9200   2.1090   6.0400   2.8120   7.7990   3.1450 -1.759000 4.218000 
1 1 1   46   31    7 o   13.460   2.0320   15.890   2.5760   11.030   3.1420 4.862000 4.063000 
1 1 1   46   31    8 o   10.620   2.3570   9.9280   3.4260   11.320   3.2370 -1.393000 4.713000 
1 1 1   46   31    9 o   12.680   2.1650   12.390   3.1330   12.970   2.9900 -0.5872000 4.331000 
1 1 1   46   31   10 o   11.270   2.2910   10.620   3.4210   11.920   3.0480 -1.297000 4.582000 
1 1 1   46   31   11 o   21.710   1.2450   21.740   1.8410   21.690   1.6770 0.4793000E-01 2.490000 
1 1 1   46   31   12 o   14.730   1.8440   15.660   2.5000   13.810   2.7120 1.857000 3.688000 
1 1 1   46   31   13 o   22.340   1.1780   23.490   1.6360   21.190   1.6960 2.299000 2.356000 
1 1 1   46   31   14 o   20.830   1.2300   20.080   1.7850   21.590   1.6920 -1.515000 2.459000 
1 1 1   46   31   15 o   12.440   2.0510   14.490   2.5780   10.380   3.1910 4.115000 4.102000 
1 1 1   46   31   16 o   8.3480   2.1820   10.020   3.2590   6.6800   2.9010 3.336000 4.363000 
1 1 1   46   31   17 f   9.1600   2.2220   8.4720   3.1100   9.8490   3.1730 -1.377000 4.443000 
1 1 1   46   31   18 o   9.9980   2.2260   10.080   3.1250   9.9160   3.1710 0.1628000 4.452000 
1 1 1   46   31   19 o   8.5050   2.1960   9.4310   3.1660   7.5790   3.0450 1.851000 4.393000 
1 1 1   46   32    0 o   5.5780   2.6480   5.5780   2.6480   5.5780   2.6480 0.000000 0.000000 
1 1 1   46   32    1 o   21.230   1.4550   24.710   1.8330   17.740   2.2600 6.974000 2.910000 
1 1 1   46   32    2 o   10.680   2.3270   10.330   3.3620   11.040   3.2180 -0.7156000 4.654000 
1 1 1   46   32    3 o   6.1160   1.9620   5.3770   2.5550   6.8560   2.9790 -1.479000 3.924000 
1 1 1   46   32    4 o   19.790   1.4230   19.480   2.0460   20.100   1.9780 -0.6270000 2.846000 
1 1 1   46   32    5 o   10.820   2.1640   13.570   2.8800   8.0740   3.2300 5.492000 4.328000 
1 1 1   46   32    6 o   6.5020   2.0430   5.9510   2.7380   7.0520   3.0330 -1.101000 4.086000 
1 1 1   46   32    7 o   11.930   2.1880   9.9200   3.2560   13.940   2.9230 -4.019000 4.376000 
1 1 1   46   32    8 o   8.8100   2.2070   7.0440   2.9910   10.570   3.2450 -3.531000 4.414000 
1 1 1   46   32    9 o   27.770   1.0260   27.910   1.4070   27.630   1.4930 0.2767000 2.052000 
1 1 1   46   32   10 o   13.670   2.0190   14.160   2.8020   13.180   2.9070 0.9810000 4.037000 
1 1 1   46   32   11 o   9.0170   2.2740   7.7180   3.1330   10.320   3.2980 -2.598000 4.549000 
1 1 1   46   32   12 o   7.5520   2.1690   8.2150   3.1790   6.8900   2.9530 1.325000 4.339000 
1 1 1   46   32   13 o   21.610   1.2550   22.570   1.7470   20.650   1.8040 1.920000 2.511000 
1 1 1   46   32   14 o   23.190   1.0990   23.020   1.6020   23.360   1.5040 -0.3425000 2.197000 
1 1 1   46   32   15 o   14.740   1.7430   14.520   2.5770   14.960   2.3480 -0.4432000 3.486000 
1 1 1   46   32   16 o   5.9710   1.9250   6.2890   2.7980   5.6540   2.6440 0.6347000 3.850000 
1 1 1   46   32   17 o   16.930   1.5290   16.200   2.1380   17.660   2.1880 -1.458000 3.059000 
1 1 1   46   33    0 o   17.370   2.4600   17.370   2.4600   17.370   2.4600 0.000000 0.000000 
1 1 1   46   33    1 o   12.910   2.1760   11.420   3.2620   14.400   2.8810 -2.988000 4.352000 
1 1 1   46   33    2 o   15.710   1.7030   16.640   2.2660   14.780   2.5440 1.857000 3.407000 
1 1 1   46   33    3 o   19.780   1.3710   19.040   2.0540   20.520   1.8170 -1.481000 2.742000 
1 1 1   46   33    4 o   9.0510   2.3290   9.8330   3.3450   8.2700   3.2420 1.563000 4.658000 
1 1 1   46   33    5 o   7.9290   2.2100   8.3090   3.1760   7.5480   3.0740 0.7607000 4.420000 
1 1 1   46   33    6 o   6.8640   2.0440   8.4610   3.2290   5.2680   2.5060 3.194000 4.087000 
1 1 1   46   33    7 o   10.970   2.2390   13.400   3.1230   8.5410   3.2090 4.862000 4.478000 
1 1 1   46   33    8 o   17.350   1.7270   15.540   2.8540   19.160   1.9440 -3.613000 3.453000 
1 1 1   46   33    9 o   20.860   1.4650   18.620   2.3710   23.090   1.7210 -4.467000 2.930000 
1 1 1   46   33   10 o   8.5750   2.2780   10.600   3.4520   6.5540   2.9730 4.042000 4.556000 
1 1 1   46   33   11 o   9.7450   2.3170   11.820   3.3520   7.6650   3.2010 4.158000 4.635000 
1 1 1   46   33   12 o   8.5860   2.4420   7.9940   3.4740   9.1790   3.4330 -1.185000 4.884000 
1 1 1   46   33   13 o   22.900   1.4370   22.230   2.1890   23.560   1.8620 -1.331000 2.874000 
1 1 1   46   33   14 o   13.500   2.7010   11.660   4.6060   15.340   2.8210 -3.673000 5.402000 
1 1 1   46   34    0 o   8.0870   3.5620   8.0870   3.5620   8.0870   3.5620 0.000000 0.000000 
1 1 1   46   34    1 o   13.510   2.7080   11.570   3.8080   15.450   3.8510 -3.878000 5.416000 
1 1 1   46   34    2 o   6.9800   2.2850   7.2490   3.3210   6.7110   3.1390 0.5383000 4.570000 
1 1 1   46   34    3 o   16.950   3.0500   17.930   4.9860   15.960   3.5140 1.971000 6.100000 
1 1 1   46   34    4 o   26.900   1.8090   27.770   2.8870   26.020   2.1800 1.757000 3.618000 
1 1 1   46   34    5 o   7.1760   2.4100   8.0530   3.7590   6.3000   3.0160 1.753000 4.820000 
1 1 1   46   34    6 o   12.000   3.7500  ?   ?    12.000   3.7500      ?      ? 
1 1 1   46   34    7 o   16.980   3.2110  ?   ?    16.980   3.2110      ?      ? 
1 1 1   46   34    8 o   9.8250   3.6430  ?   ?    9.8250   3.6430      ?      ? 
1 1 1   46   34    9 o   20.660   2.4950  ?   ?    20.660   2.4950      ?      ? 
1 1 1   46   34   10 o   12.130   2.5020   14.920   3.3760   9.3480   3.6930 5.572000 5.003000 
1 1 1   46   34   11 o   12.180   2.6830   13.180   3.9410   11.170   3.6410 2.006000 5.366000 
1 1 1   47    0    0 o   73.480   1.1940   73.480   1.1940   73.480   1.1940 0.000000 0.000000 
1 1 1   47    0    1 o   70.620   0.8679   70.620   0.8679   70.620   0.8679 0.000000 0.000000 
1 1 1   47    0    2 o   31.350   1.5090   31.350   1.5090   31.350   1.5090 0.000000 0.000000 
1 1 1   47    0    3 o   12.310   3.4730   12.310   3.4730   12.310   3.4730 0.000000 0.000000 
1 1 1   47    0    4 o   28.220   1.5670   28.220   1.5670   28.220   1.5670 0.000000 0.000000 
1 1 1   47    0    5 o   16.190   2.7700   16.190   2.7700   16.190   2.7700 0.000000 0.000000 
1 1 1   47    0    6 o   74.900   0.8328   74.900   0.8328   74.900   0.8328 0.000000 0.000000 
1 1 1   47    0    7 o   10.760   3.4980   10.760   3.4980   10.760   3.4980 0.000000 0.000000 
1 1 1   47    0    8 o  105.100   0.8584  105.100   0.8584  105.100   0.8584 0.000000 0.000000 
1 1 1   47    0    9 o   8.8720   3.4070   8.8720   3.4070   8.8720   3.4070 0.000000 0.000000 
1 1 1   47    0   10 o   37.290   1.2040   37.290   1.2040   37.290   1.2040 0.000000 0.000000 
1 1 1   47    0   11 o   7.6920   3.2510   7.6920   3.2510   7.6920   3.2510 0.000000 0.000000 
1 1 1   47    0   12 o   23.520   1.8240   23.520   1.8240   23.520   1.8240 0.000000 0.000000 
1 1 1   47    0   13 o   22.800   1.8730   22.800   1.8730   22.800   1.8730 0.000000 0.000000 
1 1 1   47    0   14 o   10.720   3.4190   10.720   3.4190   10.720   3.4190 0.000000 0.000000 
1 1 1   47    0   15 o   41.760   1.0770   41.760   1.0770   41.760   1.0770 0.000000 0.000000 
1 1 1   47    0   16 o   32.400   1.3080   32.400   1.3080   32.400   1.3080 0.000000 0.000000 
1 1 1   47    0   17 o   45.060   0.9936   45.060   0.9936   45.060   0.9936 0.000000 0.000000 
1 1 1   47    0   18 o   44.390   1.0140   44.390   1.0140   44.390   1.0140 0.000000 0.000000 
1 1 1   47    0   19 f   51.390   0.8797   51.390   0.8797   51.390   0.8797 0.000000 0.000000 
1 1 1   47    0   20 o   8.0020   3.2240   8.0020   3.2240   8.0020   3.2240 0.000000 0.000000 
1 1 1   47    0   21 o   5.3810   2.5550   5.3810   2.5550   5.3810   2.5550 0.000000 0.000000 
1 1 1   47    0   22 o   18.200   2.1290   18.200   2.1290   18.200   2.1290 0.000000 0.000000 
1 1 1   47    0   23 o   6.8380   2.9470   6.8380   2.9470   6.8380   2.9470 0.000000 0.000000 
1 1 1   47    0   24 o   37.320   1.0910   37.320   1.0910   37.320   1.0910 0.000000 0.000000 
1 1 1   47    0   25 o   5.2870   2.5270   5.2870   2.5270   5.2870   2.5270 0.000000 0.000000 
1 1 1   47    0   26 o   34.570   1.1610   34.570   1.1610   34.570   1.1610 0.000000 0.000000 
1 1 1   47    0   27 o   5.6600   2.7020   5.6600   2.7020   5.6600   2.7020 0.000000 0.000000 
1 1 1   47    0   28 o   21.680   1.8560   21.680   1.8560   21.680   1.8560 0.000000 0.000000 
1 1 1   47    0   29 o   24.580   1.6450   24.580   1.6450   24.580   1.6450 0.000000 0.000000 
1 1 1   47    0   30 o   45.100   0.9604   45.100   0.9604   45.100   0.9604 0.000000 0.000000 
1 1 1   47    0   31 o   27.200   1.4720   27.200   1.4720   27.200   1.4720 0.000000 0.000000 
1 1 1   47    0   32 o   16.730   2.3120   16.730   2.3120   16.730   2.3120 0.000000 0.000000 
1 1 1   47    0   33 o   7.0700   3.0330   7.0700   3.0330   7.0700   3.0330 0.000000 0.000000 
1 1 1   47    0   34 o   16.670   2.4450   16.670   2.4450   16.670   2.4450 0.000000 0.000000 
1 1 1   47    0   35 o   21.440   2.1290   21.440   2.1290   21.440   2.1290 0.000000 0.000000 
1 1 1   47    0   36 o   27.860   1.3710   27.860   1.3710   27.860   1.3710 0.000000 0.000000 
1 1 1   47    0   37 o   14.370   2.6910   14.370   2.6910   14.370   2.6910 0.000000 0.000000 
1 1 1   47    0   38 o   8.4020   3.2050   8.4020   3.2050   8.4020   3.2050 0.000000 0.000000 
1 1 1   47    1    0 f   80.210   0.8371   80.210   0.8371   80.210   0.8371 0.000000 0.000000 
1 1 1   47    1    1 o   62.180   0.6385   61.650   0.8952   62.700   0.9108 -1.046000 1.277000 
1 1 1   47    1    2 o   29.560   1.1270   29.040   1.6270   30.080   1.5600 -1.040000 2.254000 
1 1 1   47    1    3 o   8.6330   2.4110   9.3230   3.5140   7.9430   3.3020 1.379000 4.822000 
1 1 1   47    1    4 o   32.340   0.9842   31.890   1.4160   32.790   1.3670 -0.8930000 1.968000 
1 1 1   47    1    5 o   24.010   1.3110   25.060   1.7730   22.960   1.9320 2.098000 2.622000 
1 1 1   47    1    6 o   74.460   0.5897   74.190   0.8356   74.720   0.8323 -0.5322000 1.179000 
1 1 1   47    1    7 o   25.370   1.2380   26.830   1.6570   23.900   1.8390 2.931000 2.475000 
1 1 1   47    1    8 o   97.320   0.5924   97.420   0.8393   97.230   0.8364 0.1818000 1.185000 
1 1 1   47    1    9 o   37.090   0.8673   38.420   1.1940   35.760   1.2590 2.655000 1.735000 
1 1 1   47    1   10 o   14.950   2.0610   16.510   2.6570   13.400   3.1520 3.105000 4.123000 
1 1 1   47    1   11 o   9.6290   2.3750   7.7950   3.2720   11.460   3.4450 -3.667000 4.751000 
1 1 1   47    1   12 o   21.110   1.4160   19.740   2.0870   22.490   1.9140 -2.745000 2.832000 
1 1 1   47    1   13 f   13.990   2.1910   15.170   2.8630   12.810   3.3180 2.363000 4.382000 
1 1 1   47    1   14 o   48.340   0.6988   47.490   0.9997   49.200   0.9767 -1.704000 1.398000 
1 1 1   47    1   15 o   53.820   0.6438   54.260   0.9088   53.370   0.9121 0.8861000 1.288000 
1 1 1   47    1   16 o   49.990   0.6558   49.990   0.9208   50.000   0.9342 -0.1357000E-01 1.312000 
1 1 1   47    1   17 o   29.370   1.0030   29.250   1.4320   29.480   1.4060 -0.2261000 2.006000 
1 1 1   47    1   18 o   50.350   0.7044   51.340   0.9112   49.360   1.0750 1.980000 1.409000 
1 1 1   47    1   19 o   25.200   1.1060   25.160   1.5490   25.230   1.5800 -0.6695000E-01 2.213000 
1 1 1   47    1   20 o   14.820   1.9730   14.390   2.8250   15.250   2.7540 -0.8559000 3.945000 
1 1 1   47    1   21 o   8.5260   2.2100   10.580   3.3490   6.4740   2.8830 4.104000 4.419000 
1 1 1   47    1   22 o   19.320   1.3920   19.160   1.9880   19.470   1.9500 -0.3083000 2.785000 
1 1 1   47    1   23 o   5.2210   1.7600   4.5220   2.2390   5.9210   2.7150 -1.399000 3.519000 
1 1 1   47    1   24 o   27.690   0.9989   26.160   1.4710   29.220   1.3520 -3.050000 1.998000 
1 1 1   47    1   25 o   10.390   2.3120   10.600   3.2530   10.190   3.2850 0.4122000 4.623000 
1 1 1   47    1   26 o   46.890   0.7127   46.450   0.9599   47.320   1.0540 -0.8666000 1.425000 
1 1 1   47    1   27 o   5.2560   1.7900   5.2320   2.4960   5.2800   2.5650 -0.4765000E-01 3.579000 
1 1 1   47    1   28 o   19.290   1.4690   19.180   2.0830   19.390   2.0720 -0.2071000 2.938000 
1 1 1   47    1   29 o   19.810   1.4190   19.660   1.9920   19.960   2.0210 -0.3001000 2.838000 
1 1 1   47    1   30 o   30.330   0.9050   29.860   1.3020   30.800   1.2570 -0.9411000 1.810000 
1 1 1   47    1   31 o   20.550   1.3640   22.580   1.7190   18.510   2.1180 4.073000 2.728000 
1 1 1   47    1   32 o   10.180   2.2170   8.5340   3.1880   11.830   3.0830 -3.295000 4.435000 
1 1 1   47    1   33 o   14.560   2.3330   16.190   3.0500   12.930   3.5320 3.260000 4.667000 
1 1 1   47    1   34 o   18.810   1.5190   18.570   2.1720   19.050   2.1230 -0.4769000 3.037000 
1 1 1   47    1   35 f   15.070   1.9250   12.780   3.0610   17.360   2.3350 -4.580000 3.850000 
1 1 1   47    1   36 o   17.970   1.5960   14.770   2.6160   21.160   1.8300 -6.386000 3.193000 
1 1 1   47    1   37 o   6.0630   1.9360   5.0810   2.4470   7.0460   3.0000 -1.965000 3.872000 
1 1 1   47    1   38 o   6.5890   2.0550   7.0630   3.0210   6.1140   2.7870 0.9484000 4.111000 
1 1 1   47    2    0 f   8.4190   3.3640   8.4190   3.3640   8.4190   3.3640 0.000000 0.000000 
1 1 1   47    2    1 o   24.260   1.3350   25.790   1.7150   22.730   2.0460 3.066000 2.670000 
1 1 1   47    2    2 o   63.090   0.6396   62.830   0.9110   63.350   0.8978 -0.5208000 1.279000 
1 1 1   47    2    3 o   16.170   2.0150   17.220   2.7220   15.110   2.9720 2.114000 4.030000 
1 1 1   47    2    4 o   32.520   0.9765   31.640   1.4140   33.410   1.3470 -1.775000 1.953000 
1 1 1   47    2    5 o   28.440   1.1080   28.330   1.5790   28.550   1.5540 -0.2211000 2.216000 
1 1 1   47    2    6 o   83.850   0.5809   84.030   0.8240   83.680   0.8191 0.3455000 1.162000 
1 1 1   47    2    7 o   23.730   1.3050   24.970   1.7630   22.500   1.9250 2.469000 2.610000 
1 1 1   47    2    8 o   64.570   0.6026   64.630   0.8577   64.510   0.8466 0.1157000 1.205000 
1 1 1   47    2    9 o   26.270   1.1760   27.680   1.6000   24.860   1.7240 2.812000 2.352000 
1 1 1   47    2   10 o   10.580   2.3570   8.7830   3.3820   12.380   3.2830 -3.598000 4.714000 
1 1 1   47    2   11 o   11.690   2.3090   9.2570   3.4560   14.130   3.0630 -4.875000 4.618000 
1 1 1   47    2   12 o   39.190   0.8154   38.690   1.1440   39.690   1.1620 -0.9977000 1.631000 
1 1 1   47    2   13 o   22.760   1.3240   22.190   1.9230   23.330   1.8210 -1.139000 2.648000 
1 1 1   47    2   14 o   67.790   0.5894   68.170   0.8386   67.410   0.8286 0.7526000 1.179000 
1 1 1   47    2   15 o   58.640   0.6172   58.650   0.8730   58.640   0.8728 0.7702000E-02 1.234000 
1 1 1   47    2   16 o   55.730   0.6209   55.190   0.8781   56.270   0.8781 -1.073000 1.242000 
1 1 1   47    2   17 o   13.320   2.1510   13.830   3.0300   12.800   3.0540 1.036000 4.302000 
1 1 1   47    2   18 o   41.080   0.7427   41.170   1.0680   40.990   1.0320 0.1716000 1.485000 
1 1 1   47    2   19 o   6.5690   2.0470   5.7320   2.6910   7.4050   3.0870 -1.673000 4.095000 
1 1 1   47    2   20 o   21.670   1.3390   18.930   2.1150   24.410   1.6430 -5.479000 2.678000 
1 1 1   47    2   21 o   7.0430   2.0940   8.4810   3.2530   5.6040   2.6370 2.877000 4.188000 
1 1 1   47    2   22 o   10.480   2.2500   8.5020   3.3290   12.460   3.0280 -3.959000 4.500000 
1 1 1   47    2   23 o   5.4200   1.8110   5.9320   2.7270   4.9080   2.3830 1.024000 3.622000 
1 1 1   47    2   24 o   22.270   1.2140   23.120   1.6240   21.420   1.8060 1.697000 2.428000 
1 1 1   47    2   25 o   28.840   0.9506   29.100   1.3480   28.590   1.3410 0.5067000 1.901000 
1 1 1   47    2   26 o   31.590   0.9646   31.060   1.3010   32.120   1.4250 -1.063000 1.929000 
1 1 1   47    2   27 o   5.1360   1.8010   5.0690   2.5180   5.2040   2.5750 -0.1349000 3.601000 
1 1 1   47    2   28 o   22.940   1.2330   24.390   1.6010   21.500   1.8760 2.886000 2.467000 
1 1 1   47    2   29 o   16.170   1.7220   15.800   2.4990   16.540   2.3710 -0.7375000 3.445000 
1 1 1   47    2   30 o   24.480   1.1180   24.750   1.5780   24.200   1.5830 0.5486000 2.235000 
1 1 1   47    2   31 o   11.700   2.1440   14.140   2.7600   9.2560   3.2810 4.884000 4.288000 
1 1 1   47    2   32 o   23.610   1.6120   30.850   1.5120   16.370   2.8480 14.49000 3.225000 
1 1 1   47    2   33 o   26.620   1.0840   25.180   1.5890   28.070   1.4760 -2.892000 2.169000 
1 1 1   47    2   34 o   18.500   1.5800   20.310   2.0230   16.690   2.4270 3.621000 3.159000 
1 1 1   47    2   35 o   9.3950   2.3150   10.230   3.2800   8.5630   3.2690 1.664000 4.630000 
1 1 1   47    2   36 o   6.3690   2.0180   6.2360   2.8140   6.5010   2.8930 -0.2642000 4.036000 
1 1 1   47    2   37 o   10.800   2.2820   10.270   3.2630   11.340   3.1910 -1.070000 4.564000 
1 1 1   47    2   38 o   9.2060   2.3060   10.020   3.2820   8.3890   3.2400 1.634000 4.612000 
1 1 1   47    3    0 o   10.890   3.4720   10.890   3.4720   10.890   3.4720 0.000000 0.000000 
1 1 1   47    3    1 o   31.990   1.0230   31.720   1.4340   32.260   1.4590 -0.5420000 2.045000 
1 1 1   47    3    2 o   41.880   0.8161   42.180   1.1350   41.580   1.1730 0.5969000 1.632000 
1 1 1   47    3    3 o   36.060   0.9271   36.590   1.3130   35.540   1.3090 1.056000 1.854000 
1 1 1   47    3    4 o   56.870   0.6525   56.190   0.9284   57.550   0.9170 -1.365000 1.305000 
1 1 1   47    3    5 o   49.560   0.7086   49.670   1.0070   49.460   0.9969 0.2052000 1.417000 
1 1 1   47    3    6 o   42.590   0.7792   42.140   1.1140   43.040   1.0890 -0.9075000 1.558000 
1 1 1   47    3    7 o   51.470   0.6804   51.790   0.9679   51.150   0.9565 0.6390000 1.361000 
1 1 1   47    3    8 o   13.720   2.2120   13.640   3.1590   13.800   3.0980 -0.1530000 4.425000 
1 1 1   47    3    9 o   9.4150   2.4180   8.8690   3.4150   9.9610   3.4230 -1.091000 4.836000 
1 1 1   47    3   10 o   14.370   2.1170   16.510   2.6110   12.240   3.3330 4.262000 4.234000 
1 1 1   47    3   11 o   8.8170   2.3880   10.170   3.4510   7.4590   3.3010 2.716000 4.775000 
1 1 1   47    3   12 o   39.640   1.0280   36.680   1.7340   42.590   1.1040 -5.914000 2.056000 
1 1 1   47    3   13 o   55.770   0.6810   56.490   0.9997   55.060   0.9251 1.432000 1.362000 
1 1 1   47    3   14 o   61.350   0.6114   60.730   0.8788   61.970   0.8504 -1.236000 1.223000 
1 1 1   47    3   15 f   44.050   0.7235   43.940   1.0170   44.170   1.0300 -0.2303000 1.447000 
1 1 1   47    3   16 o   39.280   0.7861   37.820   1.1430   40.730   1.0800 -2.915000 1.572000 
1 1 1   47    3   17 o   19.470   1.4950   21.180   1.9860   17.770   2.2350 3.409000 2.990000 
1 1 1   47    3   18 o   24.520   1.1510   24.540   1.6640   24.510   1.5890 0.3727000E-01 2.301000 
1 1 1   47    3   19 o   18.540   1.5330   17.700   2.3220   19.380   2.0010 -1.684000 3.066000 
1 1 1   47    3   20 o   7.8520   2.2460   8.2870   3.2500   7.4160   3.1010 0.8706000 4.492000 
1 1 1   47    3   21 o   10.980   2.2390   12.850   3.0670   9.1170   3.2650 3.730000 4.479000 
1 1 1   47    3   22 o   11.020   2.2430   10.610   3.2160   11.420   3.1280 -0.8178000 4.486000 
1 1 1   47    3   23 o   9.0240   2.2540   9.8580   3.2410   8.1910   3.1330 1.666000 4.508000 
1 1 1   47    3   24 o   23.320   1.1580   24.100   1.5490   22.550   1.7210 1.548000 2.315000 
1 1 1   47    3   25 o   28.370   0.9616   26.580   1.4440   30.170   1.2700 -3.597000 1.923000 
1 1 1   47    3   26 o   17.590   1.9470   7.3330   3.3990   27.840   1.9000 -20.51000 3.894000 
1 1 1   47    3   27 o   12.520   2.2450   15.120   3.0310   9.9110   3.3130 5.211000 4.491000 
1 1 1   47    3   28 o   20.620   1.3610   19.460   2.0130   21.770   1.8330 -2.305000 2.722000 
1 1 1   47    3   29 o   23.280   1.1920   23.190   1.6750   23.370   1.6960 -0.1809000 2.383000 
1 1 1   47    3   30 o   30.880   0.9101   30.260   1.3160   31.510   1.2580 -1.249000 1.820000 
1 1 1   47    3   31 o   14.560   1.9610   15.800   2.4670   13.330   3.0490 2.470000 3.922000 
1 1 1   47    3   32 o   13.130   2.1440   10.300   3.4790   15.950   2.5050 -5.653000 4.287000 
1 1 1   47    3   33 o   15.940   2.0610   12.420   3.5500   19.460   2.0960 -7.045000 4.122000 
1 1 1   47    3   34 o   7.4970   2.2070   8.1150   3.2310   6.8790   3.0060 1.236000 4.413000 
1 1 1   47    3   35 o   8.1750   2.1370   5.7630   2.6880   10.590   3.3230 -4.825000 4.275000 
1 1 1   47    3   36 o   24.110   1.1380   24.460   1.5970   23.750   1.6220 0.7094000 2.276000 
1 1 1   47    3   37 o   24.530   1.1160   24.790   1.5490   24.270   1.6070 0.5209000 2.232000 
1 1 1   47    3   38 o   6.5430   2.0230   7.7680   3.1450   5.3170   2.5440 2.451000 4.045000 
1 1 1   47    4    0 o   44.130   1.0820   44.130   1.0820   44.130   1.0820 0.000000 0.000000 
1 1 1   47    4    1 o   30.340   1.0800   31.870   1.4310   28.810   1.6180 3.058000 2.159000 
1 1 1   47    4    2 o   44.020   0.7857   43.050   1.1320   44.990   1.0900 -1.934000 1.571000 
1 1 1   47    4    3 o   31.730   1.0380   31.360   1.4980   32.110   1.4390 -0.7452000 2.077000 
1 1 1   47    4    4 o   67.240   0.6085   66.770   0.8598   67.700   0.8613 -0.9319000 1.217000 
1 1 1   47    4    5 o   48.020   0.7149   48.770   1.0090   47.280   1.0130 1.491000 1.430000 
1 1 1   47    4    6 o   20.200   1.5390   18.890   2.3190   21.510   2.0230 -2.620000 3.077000 
1 1 1   47    4    7 o   49.330   0.7007   48.770   1.0090   49.890   0.9729 -1.124000 1.401000 
1 1 1   47    4    8 o   15.820   1.9800   13.900   3.0890   17.750   2.4790 -3.845000 3.961000 
1 1 1   47    4    9 o   18.490   1.6820   20.260   2.1630   16.720   2.5780 3.543000 3.365000 
1 1 1   47    4   10 o   5.9730   1.9700   6.4690   2.9330   5.4780   2.6300 0.9915000 3.940000 
1 1 1   47    4   11 o   6.6960   2.0820   8.3740   3.3590   5.0180   2.4620 3.356000 4.165000 
1 1 1   47    4   12 o   37.580   0.9865   37.860   1.3730   37.310   1.4170 0.5511000 1.973000 
1 1 1   47    4   13 o   81.570   0.5761   81.530   0.8093   81.620   0.8201 -0.9246000E-01 1.152000 
1 1 1   47    4   14 o   42.700   0.7506   43.860   1.0470   41.550   1.0760 2.307000 1.501000 
1 1 1   47    4   15 o   22.000   1.3480   23.210   1.8160   20.800   1.9910 2.410000 2.695000 
1 1 1   47    4   16 o   26.520   1.1070   25.620   1.6060   27.420   1.5250 -1.801000 2.215000 
1 1 1   47    4   17 o   41.690   0.7382   42.070   1.0310   41.310   1.0560 0.7660000 1.476000 
1 1 1   47    4   18 o   21.890   1.2870   21.370   1.9010   22.410   1.7350 -1.041000 2.573000 
1 1 1   47    4   19 o   44.180   0.7026   43.490   1.0230   44.880   0.9636 -1.397000 1.405000 
1 1 1   47    4   20 o   22.970   1.2400   23.020   1.7750   22.920   1.7330 0.1018000 2.481000 
1 1 1   47    4   21 o   13.110   2.1210   13.050   3.0590   13.180   2.9400 -0.1332000 4.243000 
1 1 1   47    4   22 o   18.490   1.6130   16.300   2.6420   20.670   1.8510 -4.367000 3.226000 
1 1 1   47    4   23 o   16.000   1.7260   13.900   2.7380   18.110   2.1020 -4.213000 3.452000 
1 1 1   47    4   24 o   28.000   0.9846   28.850   1.3340   27.150   1.4490 1.695000 1.969000 
1 1 1   47    4   25 o   23.590   1.1420   22.010   1.7280   25.170   1.4940 -3.154000 2.284000 
1 1 1   47    4   26 o   23.090   1.6900   15.200   2.8970   30.980   1.7420 -15.78000 3.380000 
1 1 1   47    4   27 o   5.2430   2.5190  ?   ?    5.2430   2.5190      ?      ? 
1 1 1   47    4   28 o   24.490   1.1360   24.920   1.5520   24.060   1.6600 0.8552000 2.272000 
1 1 1   47    4   29 o   17.000   1.6410   17.240   2.2610   16.760   2.3770 0.4867000 3.281000 
1 1 1   47    4   30 o   6.6800   2.0710   6.8180   2.9650   6.5430   2.8940 0.2753000 4.143000 
1 1 1   47    4   31 o   24.380   1.3080   23.650   1.8780   25.110   1.8220 -1.466000 2.617000 
1 1 1   47    4   32 o   21.330   1.3960   20.990   1.7980   21.680   2.1370 -0.6895000 2.793000 
1 1 1   47    4   33 o   16.570   1.9470   14.980   3.1750   18.170   2.2550 -3.192000 3.894000 
1 1 1   47    4   34 o   9.9900   2.3670   9.9380   3.3240   10.040   3.3710 -0.1029000 4.734000 
1 1 1   47    4   35 o   10.580   2.3080   9.4950   3.2760   11.670   3.2510 -2.170000 4.615000 
1 1 1   47    4   36 o   20.480   1.3500   20.250   1.9350   20.710   1.8820 -0.4614000 2.699000 
1 1 1   47    4   37 f   12.840   2.1320   12.110   3.1650   13.580   2.8580 -1.463000 4.264000 
1 1 1   47    4   38 o   6.5750   2.0590   5.7970   2.7050   7.3530   3.1040 -1.555000 4.118000 
1 1 1   47    5    0 o   56.070   0.9297   56.070   0.9297   56.070   0.9297 0.000000 0.000000 
1 1 1   47    5    1 o   12.810   2.4060   13.040   3.3360   12.590   3.4680 0.4536000 4.812000 
1 1 1   47    5    2 o   54.490   0.7320   55.190   1.1050   53.790   0.9603 1.395000 1.464000 
1 1 1   47    5    3 o   11.240   2.4680   12.190   3.4500   10.280   3.5300 1.912000 4.936000 
1 1 1   47    5    4 o   27.100   1.1730   26.190   1.7060   28.010   1.6110 -1.819000 2.346000 
1 1 1   47    5    5 o   18.030   1.7690   17.400   2.6510   18.670   2.3430 -1.271000 3.538000 
1 1 1   47    5    6 o   32.720   0.9653   31.940   1.3970   33.500   1.3320 -1.562000 1.931000 
1 1 1   47    5    7 o   66.700   0.6033   66.630   0.8607   66.760   0.8457 -0.1353000 1.207000 
1 1 1   47    5    8 o   33.270   0.9397   32.270   1.3540   34.270   1.3030 -1.996000 1.879000 
1 1 1   47    5    9 o   31.060   1.0130   30.760   1.4730   31.350   1.3900 -0.5888000 2.026000 
1 1 1   47    5   10 o   19.490   1.5450   19.500   2.1540   19.480   2.2170 0.2561000E-01 3.091000 
1 1 1   47    5   11 o   16.490   1.9010   17.520   2.5180   15.470   2.8500 2.055000 3.803000 
1 1 1   47    5   12 o   40.560   0.8104   42.200   1.1130   38.920   1.1790 3.284000 1.621000 
1 1 1   47    5   13 o   83.920   0.5779   84.210   0.8131   83.620   0.8215 0.5917000 1.156000 
1 1 1   47    5   14 o   18.310   1.6500   19.400   2.2130   17.220   2.4490 2.177000 3.301000 
1 1 1   47    5   15 o   51.610   0.6518   52.290   0.9180   50.930   0.9254 1.363000 1.304000 
1 1 1   47    5   16 o   17.290   1.9340   19.220   2.1360   15.360   3.2240 3.867000 3.867000 
1 1 1   47    5   17 o   41.640   0.7341   41.310   1.0630   41.970   1.0130 -0.6561000 1.468000 
1 1 1   47    5   18 o   9.8230   2.2700   8.4580   3.2290   11.190   3.1920 -2.729000 4.540000 
1 1 1   47    5   19 o   59.130   0.5943   59.350   0.8452   58.910   0.8359 0.4368000 1.189000 
1 1 1   47    5   20 o   21.560   1.3090   21.420   1.8540   21.690   1.8480 -0.2734000 2.618000 
1 1 1   47    5   21 o   9.3050   2.3080   9.9300   3.2920   8.6800   3.2360 1.250000 4.616000 
1 1 1   47    5   22 o   13.000   2.0870   13.550   2.8550   12.460   3.0440 1.084000 4.173000 
1 1 1   47    5   23 o   19.860   1.3570   21.320   1.7750   18.400   2.0520 2.913000 2.713000 
1 1 1   47    5   24 o   20.550   1.3390   19.920   1.9110   21.170   1.8750 -1.245000 2.677000 
1 1 1   47    5   25 o   15.520   1.9040   19.770   2.1480   11.270   3.1450 8.501000 3.808000 
1 1 1   47    5   26 o   19.310   1.9400   13.220   3.2680   25.400   2.0940 -12.18000 3.881000 
1 1 1   47    5   27 o   6.0720   1.9540   6.8160   2.9640   5.3280   2.5470 1.488000 3.908000 
1 1 1   47    5   28 o   13.390   2.0020   16.180   2.3770   10.610   3.2220 5.565000 4.004000 
1 1 1   47    5   29 o   14.170   1.9740   17.310   2.2500   11.030   3.2450 6.284000 3.948000 
1 1 1   47    5   30 o   20.780   1.3430   21.400   1.8300   20.150   1.9670 1.246000 2.686000 
1 1 1   47    5   31 o   9.9500   2.3280   11.290   3.2830   8.6160   3.3030 2.669000 4.657000 
1 1 1   47    5   32 o   5.9460   1.9780   4.8740   2.4060   7.0180   3.1390 -2.144000 3.956000 
1 1 1   47    5   33 o   20.760   1.5890   18.680   2.6250   22.840   1.7920 -4.156000 3.178000 
1 1 1   47    5   34 f   9.1640   2.3080   10.520   3.3270   7.8050   3.2000 2.718000 4.617000 
1 1 1   47    5   35 o   16.260   1.7610   16.450   2.4390   16.080   2.5420 0.3631000 3.523000 
1 1 1   47    5   36 o   8.3080   2.1740   10.160   3.2530   6.4590   2.8840 3.698000 4.347000 
1 1 1   47    5   37 o   7.6670   2.1650   8.9830   3.2640   6.3520   2.8470 2.632000 4.331000 
1 1 1   47    5   38 o   8.6860   2.2580   7.1890   3.0550   10.180   3.3270 -2.994000 4.516000 
1 1 1   47    6    0 o   16.320   2.8150   16.320   2.8150   16.320   2.8150 0.000000 0.000000 
1 1 1   47    6    1 o   35.540   0.9289   35.380   1.3380   35.700   1.2890 -0.3243000 1.858000 
1 1 1   47    6    2 o   41.420   0.8279   40.870   1.1850   41.980   1.1570 -1.107000 1.656000 
1 1 1   47    6    3 o   39.130   0.8531   38.110   1.2200   40.150   1.1930 -2.046000 1.706000 
1 1 1   47    6    4 o   25.060   1.2720   23.810   1.8940   26.310   1.7000 -2.505000 2.545000 
1 1 1   47    6    5 o   31.110   1.0360   30.470   1.4920   31.740   1.4400 -1.263000 2.073000 
1 1 1   47    6    6 o   29.610   1.0760   28.440   1.5850   30.780   1.4560 -2.339000 2.152000 
1 1 1   47    6    7 o   67.160   0.6067   67.380   0.8689   66.940   0.8470 0.4417000 1.213000 
1 1 1   47    6    8 o   35.480   0.8938   36.200   1.2340   34.760   1.2940 1.436000 1.788000 
1 1 1   47    6    9 o   35.080   0.9151   35.210   1.3000   34.960   1.2880 0.2485000 1.830000 
1 1 1   47    6   10 o   26.750   1.1580   28.700   1.5130   24.810   1.7530 3.889000 2.315000 
1 1 1   47    6   11 f   39.560   0.8152   39.830   1.1370   39.290   1.1680 0.5418000 1.630000 
1 1 1   47    6   12 o   17.450   1.8040   18.770   2.3470   16.130   2.7400 2.645000 3.608000 
1 1 1   47    6   13 o   76.480   0.5743   76.200   0.8127   76.760   0.8116 -0.5556000 1.149000 
1 1 1   47    6   14 o   16.280   1.7900   15.800   2.6000   16.760   2.4620 -0.9634000 3.581000 
1 1 1   47    6   15 o   75.620   0.5689   75.950   0.8024   75.290   0.8068 0.6639000 1.138000 
1 1 1   47    6   16 o   11.220   2.3620   11.020   3.3320   11.420   3.3490 -0.4047000 4.724000 
1 1 1   47    6   17 o   13.990   2.0210   14.450   2.7990   13.530   2.9160 0.9241000 4.042000 
1 1 1   47    6   18 o   16.380   1.6900   16.050   2.4610   16.720   2.3170 -0.6673000 3.380000 
1 1 1   47    6   19 o   49.790   0.6455   50.200   0.9121   49.380   0.9136 0.8235000 1.291000 
1 1 1   47    6   20 o   13.680   2.0050   17.650   2.2400   9.7060   3.3270 7.949000 4.011000 
1 1 1   47    6   21 o   15.210   1.8990   8.1780   3.2100   22.240   2.0300 -14.07000 3.798000 
1 1 1   47    6   22 o   16.250   1.6830   16.400   2.3490   16.110   2.4100 0.2912000 3.365000 
1 1 1   47    6   23 o   8.4660   2.1860   6.9380   2.9570   9.9930   3.2210 -3.055000 4.373000 
1 1 1   47    6   24 o   14.880   1.9190   19.210   1.9390   10.550   3.3120 8.659000 3.837000 
1 1 1   47    6   25 o   8.4770   2.1760   6.8190   2.9360   10.130   3.2120 -3.316000 4.351000 
1 1 1   47    6   26 o   15.330   1.8530   12.800   2.9970   17.860   2.1810 -5.058000 3.706000 
1 1 1   47    6   27 o   20.960   1.4030   20.360   1.8910   21.550   2.0720 -1.194000 2.805000 
1 1 1   47    6   28 o   13.860   1.9780   12.950   2.9560   14.770   2.6300 -1.820000 3.957000 
1 1 1   47    6   29 o   12.800   2.0760   10.650   3.1860   14.950   2.6610 -4.309000 4.151000 
1 1 1   47    6   30 o   21.990   1.2900   22.350   1.8030   21.630   1.8460 0.7128000 2.580000 
1 1 1   47    6   31 o   9.9550   2.1860   12.900   3.0400   7.0060   3.1420 5.898000 4.372000 
1 1 1   47    6   32 o   10.190   2.3990   11.090   3.2330   9.3020   3.5460 1.787000 4.798000 
1 1 1   47    6   33 o   22.690   1.2590   21.860   1.8190   23.510   1.7430 -1.650000 2.519000 
1 1 1   47    6   34 o   22.590   1.2720   23.770   1.6590   21.400   1.9290 2.373000 2.544000 
1 1 1   47    6   35 o   18.110   1.5500   17.650   2.2000   18.560   2.1850 -0.9100000 3.101000 
1 1 1   47    6   36 o   9.2870   2.2720   8.3400   3.1540   10.230   3.2720 -1.892000 4.544000 
1 1 1   47    6   37 o   9.9950   2.3180   10.150   3.2920   9.8440   3.2630 0.3011000 4.635000 
1 1 1   47    7    0 o   52.980   1.0030   52.980   1.0030   52.980   1.0030 0.000000 0.000000 
1 1 1   47    7    1 o   21.660   1.4660   21.500   2.1090   21.820   2.0380 -0.3235000 2.933000 
1 1 1   47    7    2 o   58.180   0.6407   58.020   0.9134   58.340   0.8986 -0.3154000 1.281000 
1 1 1   47    7    3 o   46.430   0.7458   46.680   1.0410   46.180   1.0690 0.4950000 1.492000 
1 1 1   47    7    4 o   25.040   1.2770   25.270   1.7680   24.810   1.8420 0.4528000 2.553000 
1 1 1   47    7    5 o   8.6940   2.3970   9.4850   3.4610   7.9020   3.3190 1.583000 4.795000 
1 1 1   47    7    6 o   23.230   1.3620   22.960   1.9600   23.500   1.8910 -0.5487000 2.724000 
1 1 1   47    7    7 o   11.810   2.2630   8.5630   3.3690   15.050   3.0240 -6.490000 4.527000 
1 1 1   47    7    8 o   41.730   0.7882   41.100   1.1150   42.350   1.1150 -1.246000 1.576000 
1 1 1   47    7    9 f   30.190   1.0460   31.860   1.3720   28.520   1.5790 3.345000 2.092000 
1 1 1   47    7   10 o   25.320   1.3310   27.170   1.6200   23.460   2.1130 3.710000 2.662000 
1 1 1   47    7   11 o   44.900   0.7961   44.730   1.2000   45.070   1.0460 -0.3341000 1.592000 
1 1 1   47    7   12 o   27.950   1.1180   29.390   1.4980   26.510   1.6610 2.874000 2.237000 
1 1 1   47    7   13 o   73.190   0.5780   73.060   0.8232   73.310   0.8117 -0.2478000 1.156000 
1 1 1   47    7   14 o   22.680   1.2460   22.220   1.8110   23.140   1.7120 -0.9239000 2.492000 
1 1 1   47    7   15 o   64.500   0.5884   63.630   0.8290   65.380   0.8353 -1.747000 1.177000 
1 1 1   47    7   16 o   21.310   1.3980   22.820   1.8370   19.800   2.1080 3.017000 2.796000 
1 1 1   47    7   17 o   22.520   1.2430   22.280   1.7950   22.770   1.7210 -0.4814000 2.487000 
1 1 1   47    7   18 o   30.940   0.9243   30.250   1.3210   31.630   1.2930 -1.382000 1.849000 
1 1 1   47    7   19 o   41.560   0.7283   41.410   1.0350   41.720   1.0250 -0.3142000 1.457000 
1 1 1   47    7   20 o   13.880   2.0570   15.320   2.5440   12.430   3.2330 2.896000 4.115000 
1 1 1   47    7   21 o   19.210   1.5550   22.150   1.8110   16.270   2.5290 5.882000 3.111000 
1 1 1   47    7   22 o   21.670   1.2520   20.180   1.8340   23.160   1.7050 -2.982000 2.504000 
1 1 1   47    7   23 o   15.200   1.8190   14.990   2.5680   15.400   2.5770 -0.4103000 3.638000 
1 1 1   47    7   24 o   14.810   1.8520   13.760   2.6820   15.850   2.5540 -2.098000 3.703000 
1 1 1   47    7   25 o   25.060   1.1110   26.420   1.5710   23.700   1.5710 2.721000 2.221000 
1 1 1   47    7   26 o   20.350   1.5060   17.540   2.2030   23.160   2.0550 -5.613000 3.012000 
1 1 1   47    7   27 o   15.240   1.8310   15.430   2.6000   15.040   2.5800 0.3992000 3.663000 
1 1 1   47    7   28 o   16.720   1.6740   17.580   2.1800   15.870   2.5400 1.703000 3.348000 
1 1 1   47    7   29 o   10.940   2.2490   10.140   3.1880   11.740   3.1730 -1.595000 4.498000 
1 1 1   47    7   30 o   13.830   2.0500   12.940   3.0190   14.720   2.7730 -1.776000 4.100000 
1 1 1   47    7   31 o   24.700   2.2550   14.360   4.1710   35.030   1.7170 -20.67000 4.510000 
1 1 1   47    7   32 o   18.660   1.6190   17.830   2.4680   19.500   2.0980 -1.671000 3.239000 
1 1 1   47    7   33 o   17.190   1.6880   18.280   2.2110   16.110   2.5520 2.175000 3.376000 
1 1 1   47    7   34 o   13.080   2.1510   11.350   3.2530   14.810   2.8160 -3.461000 4.303000 
1 1 1   47    7   35 o   19.480   1.4140   19.810   1.8910   19.150   2.1020 0.6617000 2.827000 
1 1 1   47    7   36 o   9.5980   2.2980   9.5810   3.2020   9.6150   3.2990 -0.3420000E-01 4.597000 
1 1 1   47    7   37 o   5.6450   1.8690   5.5530   2.6080   5.7380   2.6770 -0.1850000 3.738000 
1 1 1   47    8    0 o   8.8220   3.4590   8.8220   3.4590   8.8220   3.4590 0.000000 0.000000 
1 1 1   47    8    1 o   11.840   2.3760   14.210   3.1730   9.4700   3.5360 4.742000 4.751000 
1 1 1   47    8    2 o   22.520   1.3970   21.230   2.0940   23.820   1.8490 -2.589000 2.794000 
1 1 1   47    8    3 o   51.680   0.6882   52.720   0.9833   50.640   0.9630 2.079000 1.376000 
1 1 1   47    8    4 o   52.020   0.6887   52.590   0.9671   51.450   0.9807 1.137000 1.377000 
1 1 1   47    8    5 o   22.620   1.3810   22.690   1.8880   22.540   2.0150 0.1540000 2.762000 
1 1 1   47    8    6 o   25.450   1.2530   27.040   1.6840   23.860   1.8570 3.178000 2.507000 
1 1 1   47    8    7 o   35.220   0.9275   35.160   1.2960   35.280   1.3270 -0.1170000 1.855000 
1 1 1   47    8    8 o   35.170   0.9207   34.400   1.3380   35.930   1.2650 -1.527000 1.841000 
1 1 1   47    8    9 o   24.690   1.2600   26.240   1.6540   23.130   1.9010 3.105000 2.520000 
1 1 1   47    8   10 o   11.240   2.3440   14.130   3.1400   8.3490   3.4800 5.782000 4.687000 
1 1 1   47    8   11 o   17.470   1.7510   15.370   2.7830   19.570   2.1260 -4.196000 3.502000 
1 1 1   47    8   12 o   27.500   1.0890   27.660   1.5280   27.350   1.5530 0.3080000 2.179000 
1 1 1   47    8   13 o   60.520   0.6008   61.280   0.8566   59.760   0.8426 1.521000 1.202000 
1 1 1   47    8   14 f   48.600   0.6750   49.110   0.9589   48.090   0.9502 1.015000 1.350000 
1 1 1   47    8   15 o   16.280   1.7780   15.420   2.5860   17.150   2.4400 -1.725000 3.555000 
1 1 1   47    8   16 o   12.390   2.2000   13.530   2.9740   11.250   3.2420 2.277000 4.400000 
1 1 1   47    8   17 o   13.550   2.1130   14.590   2.7800   12.510   3.1820 2.078000 4.225000 
1 1 1   47    8   18 o   36.850   0.8073   37.390   1.1350   36.300   1.1480 1.088000 1.615000 
1 1 1   47    8   19 o   17.920   1.6850   19.520   2.3660   16.320   2.4000 3.200000 3.371000 
1 1 1   47    8   20 o   19.620   1.7200   16.160   2.6950   23.080   2.1360 -6.927000 3.439000 
1 1 1   47    8   21 o   24.230   1.1770   25.410   1.5750   23.060   1.7490 2.355000 2.354000 
1 1 1   47    8   22 o   21.450   1.2630   21.220   1.7580   21.680   1.8130 -0.4589000 2.525000 
1 1 1   47    8   23 o   9.1040   2.2570   10.400   3.2210   7.8100   3.1620 2.587000 4.513000 
1 1 1   47    8   24 o   35.510   0.8073   35.900   1.0860   35.120   1.1950 0.7796000 1.615000 
1 1 1   47    8   25 o   21.960   1.2010   20.790   1.7760   23.120   1.6160 -2.329000 2.402000 
1 1 1   47    8   26 o   14.450   1.9200   12.940   2.9660   15.970   2.4390 -3.027000 3.840000 
1 1 1   47    8   27 f   27.980   1.0010   28.680   1.3580   27.280   1.4700 1.400000 2.001000 
1 1 1   47    8   28 o   15.640   1.8300   14.720   2.7330   16.560   2.4350 -1.837000 3.660000 
1 1 1   47    8   29 o   19.440   1.4730   18.880   2.1490   20.010   2.0160 -1.128000 2.947000 
1 1 1   47    8   30 o   6.0930   1.9740   5.5080   2.6040   6.6780   2.9680 -1.171000 3.948000 
1 1 1   47    8   31 o   12.020   2.2570   12.230   3.1000   11.800   3.2800 0.4252000 4.513000 
1 1 1   47    8   32 o   29.320   1.1030   29.990   1.4910   28.650   1.6250 1.340000 2.205000 
1 1 1   47    8   33 o   22.850   1.2780   20.850   1.9440   24.850   1.6590 -4.009000 2.556000 
1 1 1   47    8   34 o   6.6960   2.0840   7.1040   3.0290   6.2880   2.8610 0.8167000 4.167000 
1 1 1   47    8   35 o   28.290   0.9859   28.530   1.3430   28.040   1.4440 0.4815000 1.972000 
1 1 1   47    8   36 o   8.0970   2.2470   7.8680   3.1270   8.3260   3.2280 -0.4581000 4.494000 
1 1 1   47    8   37 o   6.2920   2.0100   6.5160   2.9070   6.0680   2.7760 0.4480000 4.019000 
1 1 1   47    9    0 o   7.2640   3.1570   7.2640   3.1570   7.2640   3.1570 0.000000 0.000000 
1 1 1   47    9    1 o   18.660   1.6890   17.590   2.5060   19.730   2.2640 -2.137000 3.377000 
1 1 1   47    9    2 o   29.070   1.1290   30.060   1.5490   28.080   1.6430 1.985000 2.259000 
1 1 1   47    9    3 o   42.790   0.7828   43.550   1.1330   42.030   1.0800 1.516000 1.566000 
1 1 1   47    9    4 o   59.760   0.6248   60.190   0.8807   59.330   0.8864 0.8609000 1.250000 
1 1 1   47    9    5 o   38.340   0.8528   38.360   1.2120   38.320   1.2000 0.4834000E-01 1.706000 
1 1 1   47    9    6 o   31.580   0.9740   31.150   1.3910   32.010   1.3640 -0.8638000 1.948000 
1 1 1   47    9    7 o   46.710   0.7311   47.690   1.0140   45.720   1.0540 1.974000 1.462000 
1 1 1   47    9    8 o   17.570   1.7240   18.770   2.2370   16.360   2.6230 2.411000 3.448000 
1 1 1   47    9    9 f   21.160   1.4050   21.840   1.9420   20.490   2.0320 1.353000 2.811000 
1 1 1   47    9   10 o   7.2160   2.1860   7.5000   3.1410   6.9330   3.0410 0.5665000 4.372000 
1 1 1   47    9   11 o   34.720   0.8995   32.820   1.3630   36.620   1.1750 -3.799000 1.799000 
1 1 1   47    9   12 o   41.530   0.7528   41.700   1.0760   41.360   1.0530 0.3434000 1.506000 
1 1 1   47    9   13 o   45.560   0.7111   45.960   0.9916   45.150   1.0190 0.8082000 1.422000 
1 1 1   47    9   14 o   44.930   0.7130   44.650   1.0260   45.200   0.9908 -0.5504000 1.426000 
1 1 1   47    9   15 o   37.920   0.7915   39.110   1.1070   36.720   1.1310 2.385000 1.583000 
1 1 1   47    9   16 o   8.9990   2.2090   7.0680   3.0100   10.930   3.2330 -3.863000 4.417000 
1 1 1   47    9   17 f   46.000   0.6723   46.410   0.9310   45.590   0.9703 0.8276000 1.345000 
1 1 1   47    9   18 o   13.010   2.1450   13.770   2.9110   12.260   3.1520 1.508000 4.291000 
1 1 1   47    9   19 o   13.150   2.3110   13.150   3.4480   13.160   3.0780 -0.1741000E-01 4.622000 
1 1 1   47    9   20 o   8.9700   2.4790   8.5230   3.5070   9.4170   3.5050 -0.8943000 4.958000 
1 1 1   47    9   21 o   14.810   1.8950   17.330   2.2540   12.290   3.0470 5.035000 3.790000 
1 1 1   47    9   22 o   23.440   1.1870   24.750   1.5990   22.120   1.7540 2.630000 2.374000 
1 1 1   47    9   23 o   10.160   2.0760   13.180   2.8840   7.1400   2.9880 6.045000 4.152000 
1 1 1   47    9   24 o   20.440   1.3400   21.360   1.7400   19.530   2.0390 1.828000 2.681000 
1 1 1   47    9   25 o   16.830   1.6380   18.450   2.0000   15.200   2.5940 3.250000 3.276000 
1 1 1   47    9   26 o   20.270   1.3070   19.860   1.9180   20.670   1.7760 -0.8101000 2.614000 
1 1 1   47    9   27 o   44.140   0.6931   44.360   0.9595   43.920   1.0010 0.4406000 1.386000 
1 1 1   47    9   28 o   7.7860   2.2280   7.6400   3.1040   7.9320   3.1970 -0.2919000 4.456000 
1 1 1   47    9   29 o   20.560   1.3360   22.220   1.7480   18.900   2.0200 3.318000 2.671000 
1 1 1   47    9   30 o   19.110   1.6920   22.440   2.0870   15.770   2.6640 6.673000 3.384000 
1 1 1   47    9   31 o   5.1690   2.4960   5.1690   2.4960  ?   ?       ?      ? 
1 1 1   47    9   32 o   13.140   2.1960   10.460   3.5370   15.820   2.6030 -5.356000 4.392000 
1 1 1   47    9   33 o   17.890   1.6860   20.710   1.9480   15.070   2.7530 5.634000 3.372000 
1 1 1   47    9   34 o   10.920   2.3650   11.290   3.2950   10.540   3.3940 0.7453000 4.730000 
1 1 1   47    9   35 o   31.080   0.9209   30.490   1.3220   31.680   1.2820 -1.191000 1.842000 
1 1 1   47    9   36 f   6.7940   2.0850   7.2800   3.0540   6.3080   2.8410 0.9715000 4.171000 
1 1 1   47    9   37 o   9.6900   2.2760   9.4520   3.3060   9.9270   3.1290 -0.4742000 4.552000 
1 1 1   47   10    0 o   37.780   1.2040   37.780   1.2040   37.780   1.2040 0.000000 0.000000 
1 1 1   47   10    1 o   19.580   1.6540   17.450   2.5950   21.720   2.0510 -4.266000 3.308000 
1 1 1   47   10    2 o   40.200   0.8240   40.260   1.1570   40.140   1.1740 0.1286000 1.648000 
1 1 1   47   10    3 o   47.020   0.7354   47.100   1.0120   46.930   1.0670 0.1739000 1.471000 
1 1 1   47   10    4 o   54.960   0.6801   54.170   0.9759   55.750   0.9476 -1.575000 1.360000 
1 1 1   47   10    5 o   42.760   0.7729   43.370   1.1220   42.140   1.0630 1.230000 1.546000 
1 1 1   47   10    6 o   23.750   1.4630   24.930   2.0100   22.580   2.1260 2.349000 2.926000 
1 1 1   47   10    7 o   52.570   0.6651   52.760   0.9564   52.380   0.9245 0.3769000 1.330000 
1 1 1   47   10    8 o   15.370   2.0010   14.040   3.0370   16.700   2.6070 -2.656000 4.003000 
1 1 1   47   10    9 o   37.700   0.8285   38.230   1.1720   37.180   1.1720 1.053000 1.657000 
1 1 1   47   10   10 o   9.5860   2.3930   8.6110   3.3780   10.560   3.3920 -1.950000 4.787000 
1 1 1   47   10   11 o   27.920   1.0820   27.490   1.5660   28.360   1.4930 -0.8700000 2.164000 
1 1 1   47   10   12 f   26.130   1.1380   25.510   1.6820   26.750   1.5330 -1.247000 2.276000 
1 1 1   47   10   13 o   32.080   0.9418   31.980   1.2980   32.180   1.3650 -0.2027000 1.884000 
1 1 1   47   10   14 o   40.280   0.7411   40.010   1.0400   40.550   1.0560 -0.5389000 1.482000 
1 1 1   47   10   15 o   17.760   1.5940   17.300   2.3340   18.220   2.1700 -0.9242000 3.187000 
1 1 1   47   10   16 o   23.030   1.2520   23.520   1.7250   22.540   1.8150 0.9787000 2.504000 
1 1 1   47   10   17 o   35.370   0.8341   34.660   1.2120   36.080   1.1460 -1.427000 1.668000 
1 1 1   47   10   18 o   19.810   1.4880   22.030   1.9470   17.590   2.2520 4.438000 2.977000 
1 1 1   47   10   19 o   9.5480   2.3870   8.8740   3.4080   10.220   3.3440 -1.348000 4.774000 
1 1 1   47   10   20 o   5.8430   1.9270   5.4650   2.6070   6.2200   2.8390 -0.7544000 3.854000 
1 1 1   47   10   21 o   24.470   1.1410   24.800   1.5900   24.130   1.6360 0.6668000 2.281000 
1 1 1   47   10   22 o   12.460   2.1580   12.610   3.0660   12.300   3.0370 0.3066000 4.316000 
1 1 1   47   10   23 o   7.6930   2.1830   6.7930   2.9270   8.5940   3.2390 -1.801000 4.365000 
1 1 1   47   10   24 o   23.220   1.1690   24.120   1.5140   22.320   1.7800 1.800000 2.337000 
1 1 1   47   10   25 o   13.600   1.9320   12.770   2.8410   14.430   2.6200 -1.664000 3.864000 
1 1 1   47   10   26 o   6.3040   1.9960   5.9570   2.7440   6.6520   2.9010 -0.6948000 3.993000 
1 1 1   47   10   27 o   37.110   0.7850   37.920   1.0780   36.310   1.1410 1.609000 1.570000 
1 1 1   47   10   28 o   22.990   1.2440   24.720   1.5920   21.270   1.9110 3.447000 2.487000 
1 1 1   47   10   29 o   5.2880   1.7930   5.5770   2.6290   5.0000   2.4400 0.5771000 3.587000 
1 1 1   47   10   30 o   17.280   2.1930   16.450   2.9260   18.110   3.2680 -1.658000 4.386000 
1 1 1   47   10   31 o   15.440   2.0040   14.180   2.8430   16.690   2.8260 -2.510000 4.009000 
1 1 1   47   10   32 o   18.180   1.6130   20.780   1.9390   15.570   2.5770 5.203000 3.225000 
1 1 1   47   10   33 o   15.800   1.8410   16.210   2.5430   15.380   2.6640 0.8353000 3.683000 
1 1 1   47   10   34 o   9.2740   2.2660   8.8910   3.2520   9.6570   3.1550 -0.7663000 4.531000 
1 1 1   47   10   35 o   21.670   1.2240   21.620   1.7610   21.730   1.7010 -0.1084000 2.448000 
1 1 1   47   10   36 f   7.0120   2.0530   5.9030   2.7130   8.1210   3.0810 -2.218000 4.105000 
1 1 1   47   11    0 o   24.070   1.8620   24.070   1.8620   24.070   1.8620 0.000000 0.000000 
1 1 1   47   11    1 o   29.020   1.0970   29.870   1.5820   28.170   1.5210 1.697000 2.195000 
1 1 1   47   11    2 f   18.150   1.6920   18.540   2.2980   17.760   2.4850 0.7721000 3.385000 
1 1 1   47   11    3 o   32.610   0.9718   32.720   1.3590   32.500   1.3900 0.2266000 1.944000 
1 1 1   47   11    4 o   45.530   0.8537   46.340   1.1860   44.730   1.2280 1.607000 1.707000 
1 1 1   47   11    5 o   39.000   0.8184   37.170   1.1720   40.820   1.1420 -3.654000 1.637000 
1 1 1   47   11    6 o   16.650   1.8710   16.620   2.7580   16.680   2.5300 -0.6609000E-01 3.742000 
1 1 1   47   11    7 o   39.660   0.8123   39.390   1.1340   39.930   1.1640 -0.5372000 1.625000 
1 1 1   47   11    8 o   53.400   0.6604   52.990   0.9515   53.810   0.9160 -0.8274000 1.321000 
1 1 1   47   11    9 o   23.300   1.2930   23.540   1.7620   23.070   1.8940 0.4710000 2.587000 
1 1 1   47   11   10 o   24.440   1.2150   24.280   1.7670   24.600   1.6680 -0.3247000 2.430000 
1 1 1   47   11   11 f   9.8880   2.3610   8.5550   3.3230   11.220   3.3550 -2.665000 4.723000 
1 1 1   47   11   12 o   23.270   1.2290   24.160   1.6360   22.370   1.8360 1.791000 2.459000 
1 1 1   47   11   13 o   36.790   0.7972   36.680   1.1390   36.890   1.1160 -0.2152000 1.594000 
1 1 1   47   11   14 o   22.830   1.2830   22.220   1.9040   23.440   1.7210 -1.220000 2.567000 
1 1 1   47   11   15 f   30.640   0.9733   30.080   1.3740   31.200   1.3790 -1.119000 1.947000 
1 1 1   47   11   16 o   10.660   2.3230   10.540   3.2310   10.770   3.3390 -0.2223000 4.646000 
1 1 1   47   11   17 o   5.6920   1.8760   5.1050   2.4590   6.2780   2.8330 -1.173000 3.752000 
1 1 1   47   11   18 o   15.220   2.2340   16.100   3.0590   14.340   3.2560 1.760000 4.468000 
1 1 1   47   11   19 o   8.5730   2.2650   7.5520   3.1450   9.5940   3.2600 -2.043000 4.530000 
1 1 1   47   11   20 o   7.8530   2.1340   9.8650   3.3230   5.8410   2.6790 4.023000 4.269000 
1 1 1   47   11   21 f   39.700   0.7239   39.730   1.0220   39.680   1.0250 0.5177000E-01 1.448000 
1 1 1   47   11   22 o   10.980   2.1580   10.410   3.1200   11.550   2.9820 -1.135000 4.316000 
1 1 1   47   11   23 o   12.230   2.1290   13.790   2.8000   10.680   3.2090 3.105000 4.259000 
1 1 1   47   11   24 o   30.880   0.8628   29.400   1.2350   32.350   1.2050 -2.949000 1.726000 
1 1 1   47   11   25 o   20.450   1.3150   21.860   1.6930   19.040   2.0130 2.816000 2.630000 
1 1 1   47   11   26 o   10.310   2.2840   11.060   3.2240   9.5690   3.2360 1.487000 4.568000 
1 1 1   47   11   27 o   15.540   1.7050   15.080   2.4900   16.010   2.3280 -0.9294000 3.409000 
1 1 1   47   11   28 o   25.110   1.1430   25.550   1.5770   24.680   1.6550 0.8754000 2.286000 
1 1 1   47   11   29 o   11.660   2.3980   10.510   3.2900   12.820   3.4900 -2.302000 4.796000 
1 1 1   47   11   30 o   16.990   1.7560   18.770   2.1660   15.200   2.7660 3.573000 3.513000 
1 1 1   47   11   31 o   6.9250   2.1230   6.9520   3.0210   6.8970   2.9830 0.5563000E-01 4.246000 
1 1 1   47   11   32 o   6.8120   2.0720   6.4190   2.9000   7.2050   2.9610 -0.7861000 4.145000 
1 1 1   47   11   33 o   8.7800   2.2730   9.4100   3.3380   8.1510   3.0860 1.259000 4.546000 
1 1 1   47   11   34 o   15.860   1.8200   15.050   2.6440   16.670   2.5020 -1.616000 3.640000 
1 1 1   47   11   35 o   18.460   1.5600   19.050   1.9740   17.860   2.4170 1.188000 3.120000 
1 1 1   47   11   36 o   7.3360   2.1890   6.5930   2.8820   8.0790   3.2950 -1.486000 4.378000 
1 1 1   47   12    0 o   9.8570   3.4290   9.8570   3.4290   9.8570   3.4290 0.000000 0.000000 
1 1 1   47   12    1 o   69.410   0.5951   68.660   0.8327   70.150   0.8503 -1.489000 1.190000 
1 1 1   47   12    2 o   9.5410   2.4840   9.3520   3.5060   9.7300   3.5210 -0.3783000 4.969000 
1 1 1   47   12    3 o   15.740   2.0320   16.730   2.7530   14.740   2.9900 1.988000 4.064000 
1 1 1   47   12    4 o   43.220   0.7665   42.360   1.1000   44.090   1.0680 -1.734000 1.533000 
1 1 1   47   12    5 o   29.160   1.0510   30.870   1.4300   27.450   1.5410 3.419000 2.103000 
1 1 1   47   12    6 o   25.000   1.1830   25.010   1.6700   24.980   1.6760 0.3554000E-01 2.366000 
1 1 1   47   12    7 o   34.250   0.8904   32.570   1.3090   35.940   1.2080 -3.370000 1.781000 
1 1 1   47   12    8 o   38.910   0.7968   39.230   1.1240   38.590   1.1290 0.6443000 1.594000 
1 1 1   47   12    9 o   46.230   0.6938   46.090   0.9879   46.360   0.9744 -0.2661000 1.388000 
1 1 1   47   12   10 o   21.400   1.3340   20.110   1.9850   22.700   1.7820 -2.586000 2.667000 
1 1 1   47   12   11 o   18.950   1.5290   20.370   2.1280   17.530   2.1970 2.845000 3.059000 
1 1 1   47   12   12 o   11.220   2.3650   10.270   3.3870   12.160   3.3010 -1.899000 4.729000 
1 1 1   47   12   13 o   11.240   2.3230   10.210   3.3200   12.270   3.2510 -2.066000 4.647000 
1 1 1   47   12   14 o   30.690   0.9568   29.570   1.4230   31.820   1.2790 -2.247000 1.914000 
1 1 1   47   12   15 o   55.410   0.6166   55.860   0.8777   54.950   0.8663 0.9087000 1.233000 
1 1 1   47   12   16 o   8.2830   2.2410   7.3090   3.0600   9.2580   3.2740 -1.949000 4.481000 
1 1 1   47   12   17 o   12.880   2.1380   13.850   2.7600   11.900   3.2670 1.954000 4.277000 
1 1 1   47   12   18 f   6.3440   1.9770   7.3050   3.0010   5.3840   2.5730 1.921000 3.953000 
1 1 1   47   12   19 o   26.400   1.0340   27.450   1.4350   25.350   1.4880 2.097000 2.067000 
1 1 1   47   12   20 o   16.540   1.6590   16.030   2.4300   17.050   2.2610 -1.018000 3.319000 
1 1 1   47   12   21 o   18.920   1.3650   18.360   2.0070   19.480   1.8490 -1.116000 2.729000 
1 1 1   47   12   22 o   9.6610   2.3640   8.8840   3.2030   10.440   3.4770 -1.555000 4.728000 
1 1 1   47   12   23 o   16.110   1.6500   14.930   2.4580   17.290   2.2020 -2.361000 3.300000 
1 1 1   47   12   24 o   9.1560   2.2490   8.9930   3.1450   9.3190   3.2160 -0.3263000 4.498000 
1 1 1   47   12   25 o   21.390   1.2010   21.630   1.6770   21.150   1.7200 0.4813000 2.402000 
1 1 1   47   12   26 o   15.120   1.8310   13.760   2.8780   16.480   2.2650 -2.715000 3.663000 
1 1 1   47   12   27 o   17.100   1.6840   19.860   1.9670   14.340   2.7330 5.516000 3.368000 
1 1 1   47   12   28 o   9.1900   2.2120   11.030   3.1890   7.3530   3.0670 3.675000 4.424000 
1 1 1   47   12   29 o   15.420   2.4340   14.570   3.1960   16.270   3.6710 -1.695000 4.867000 
1 1 1   47   12   30 o   32.880   0.8771   34.030   1.2630   31.740   1.2180 2.293000 1.754000 
1 1 1   47   12   31 o   6.9330   2.1200   7.2780   3.0700   6.5890   2.9240 0.6895000 4.239000 
1 1 1   47   12   32 o   14.330   1.9610   16.090   2.3850   12.570   3.1150 3.519000 3.923000 
1 1 1   47   12   33 o   7.1640   2.1450   7.9960   3.2100   6.3320   2.8450 1.664000 4.289000 
1 1 1   47   12   34 o   21.170   1.3510   19.480   1.9770   22.850   1.8400 -3.373000 2.701000 
1 1 1   47   12   35 o   15.800   1.8260   15.820   2.4240   15.790   2.7300 0.3244000E-01 3.651000 
1 1 1   47   12   36 o   16.170   1.7990   14.210   2.6670   18.120   2.4140 -3.912000 3.597000 
1 1 1   47   13    0 o   22.730   2.0000   22.730   2.0000   22.730   2.0000 0.000000 0.000000 
1 1 1   47   13    1 o   66.490   0.5995   67.130   0.8698   65.850   0.8253 1.285000 1.199000 
1 1 1   47   13    2 o   28.430   1.0550   28.580   1.4850   28.270   1.4980 0.3097000 2.109000 
1 1 1   47   13    3 f   14.230   2.1980   16.080   2.7590   12.380   3.4230 3.704000 4.396000 
1 1 1   47   13    4 o   38.350   0.8289   38.150   1.1740   38.560   1.1700 -0.4130000 1.658000 
1 1 1   47   13    5 o   22.220   1.3660   20.890   1.9840   23.540   1.8790 -2.653000 2.733000 
1 1 1   47   13    6 o   18.160   1.7270   16.730   2.6720   19.580   2.1890 -2.850000 3.454000 
1 1 1   47   13    7 o   27.760   1.0650   28.830   1.4500   26.680   1.5610 2.147000 2.130000 
1 1 1   47   13    8 f   41.490   0.7783   42.650   1.0870   40.340   1.1150 2.303000 1.557000 
1 1 1   47   13    9 o   47.600   0.6835   46.950   0.9584   48.260   0.9747 -1.308000 1.367000 
1 1 1   47   13   10 o   26.550   1.0990   26.350   1.5880   26.760   1.5210 -0.4113000 2.199000 
1 1 1   47   13   11 o   13.020   2.2380   13.400   3.0770   12.640   3.2500 0.7567000 4.476000 
1 1 1   47   13   12 o   21.810   1.2950   22.050   1.7830   21.580   1.8780 0.4722000 2.589000 
1 1 1   47   13   13 o   10.570   2.2700   12.740   3.1210   8.4040   3.2950 4.335000 4.539000 
1 1 1   47   13   14 o   24.570   1.1520   25.150   1.5970   24.000   1.6590 1.143000 2.303000 
1 1 1   47   13   15 o   41.410   0.7527   41.140   1.0630   41.680   1.0660 -0.5378000 1.505000 
1 1 1   47   13   16 o   14.920   2.0950   14.870   3.2560   14.960   2.6380 -0.8847000E-01 4.190000 
1 1 1   47   13   17 o   34.020   0.8950   35.970   1.2710   32.070   1.2610 3.896000 1.790000 
1 1 1   47   13   18 o   30.530   0.9355   30.890   1.2820   30.170   1.3630 0.7126000 1.871000 
1 1 1   47   13   19 o   30.890   0.9013   31.160   1.2800   30.610   1.2700 0.5598000 1.803000 
1 1 1   47   13   20 o   22.400   1.1680   21.640   1.7290   23.170   1.5710 -1.523000 2.336000 
1 1 1   47   13   21 o   26.110   1.0360   26.430   1.4850   25.790   1.4440 0.6361000 2.071000 
1 1 1   47   13   22 o   22.810   1.2100   26.100   1.4030   19.530   1.9720 6.572000 2.420000 
1 1 1   47   13   23 o   7.9730   2.2540   7.1190   2.9720   8.8260   3.3890 -1.707000 4.507000 
1 1 1   47   13   24 o   28.870   0.8944   28.650   1.2580   29.100   1.2720 -0.4484000 1.789000 
1 1 1   47   13   25 o   14.380   1.7300   14.390   2.5470   14.380   2.3410 0.1019000E-01 3.460000 
1 1 1   47   13   26 o   18.590   1.4290   17.980   2.2060   19.190   1.8170 -1.219000 2.858000 
1 1 1   47   13   27 o   34.310   0.8091   34.330   1.2360   34.290   1.0450 0.4544000E-01 1.618000 
1 1 1   47   13   28 o   27.450   1.1030   27.460   1.5570   27.450   1.5630 0.5356000E-02 2.206000 
1 1 1   47   13   29 o   9.6830   2.3810   8.8610   3.2540   10.510   3.4780 -1.644000 4.763000 
1 1 1   47   13   30 o   21.400   1.3170   19.690   1.9060   23.120   1.8180 -3.430000 2.635000 
1 1 1   47   13   31 o   12.660   2.1750   13.150   3.0060   12.180   3.1440 0.9667000 4.350000 
1 1 1   47   13   32 o   19.300   1.4630   18.110   2.1660   20.480   1.9690 -2.369000 2.927000 
1 1 1   47   13   33 o   13.150   2.0840   11.060   3.2030   15.240   2.6680 -4.183000 4.169000 
1 1 1   47   13   34 o   14.700   1.9330   14.850   2.6180   14.550   2.8450 0.3005000 3.866000 
1 1 1   47   13   35 o   14.300   1.9970   15.690   2.3910   12.910   3.1980 2.779000 3.993000 
1 1 1   47   14    0 o   18.290   2.2940   18.290   2.2940   18.290   2.2940 0.000000 0.000000 
1 1 1   47   14    1 o   58.940   0.6233   58.520   0.8703   59.350   0.8925 -0.8299000 1.247000 
1 1 1   47   14    2 o   30.900   1.0350   30.970   1.4640   30.840   1.4640 0.1363000 2.070000 
1 1 1   47   14    3 o   33.180   0.9687   33.680   1.3870   32.680   1.3520 1.000000 1.937000 
1 1 1   47   14    4 o   28.110   1.0800   27.550   1.5560   28.680   1.4980 -1.128000 2.160000 
1 1 1   47   14    5 o   17.510   1.7550   15.400   2.8330   19.630   2.0700 -4.234000 3.509000 
1 1 1   47   14    6 o   21.460   1.3650   21.700   1.8940   21.220   1.9680 0.4756000 2.731000 
1 1 1   47   14    7 o   8.6740   2.3250   9.3220   3.3560   8.0260   3.2180 1.296000 4.650000 
1 1 1   47   14    8 o   32.890   0.8919   33.750   1.2350   32.030   1.2880 1.726000 1.784000 
1 1 1   47   14    9 o   27.400   1.0530   28.210   1.4470   26.590   1.5300 1.618000 2.106000 
1 1 1   47   14   10 o   9.7900   2.3250   8.5360   3.2820   11.040   3.2930 -2.508000 4.650000 
1 1 1   47   14   11 o   24.180   1.2070   23.850   1.7870   24.510   1.6230 -0.6557000 2.415000 
1 1 1   47   14   12 o   24.930   1.1700   24.960   1.6660   24.910   1.6420 0.5001000E-01 2.339000 
1 1 1   47   14   13 o   8.0670   2.2320   6.5040   2.9120   9.6300   3.3830 -3.126000 4.464000 
1 1 1   47   14   14 o   22.280   1.2860   24.080   1.6910   20.470   1.9370 3.617000 2.572000 
1 1 1   47   14   15 o   12.210   2.1890   9.7550   3.3470   14.670   2.8230 -4.915000 4.379000 
1 1 1   47   14   16 o   34.440   1.0030   33.780   1.4580   35.100   1.3780 -1.316000 2.007000 
1 1 1   47   14   17 o   49.070   0.6615   48.740   0.9203   49.400   0.9506 -0.6610000 1.323000 
1 1 1   47   14   18 o   49.300   0.6374   49.110   0.8823   49.490   0.9200 -0.3814000 1.275000 
1 1 1   47   14   19 o   17.020   1.5660   17.000   2.2930   17.030   2.1330 -0.2442000E-01 3.132000 
1 1 1   47   14   20 o   25.090   1.0760   26.610   1.4620   23.570   1.5800 3.040000 2.153000 
1 1 1   47   14   21 o   23.370   1.1250   22.580   1.7740   24.160   1.3840 -1.580000 2.250000 
1 1 1   47   14   22 o   48.410   0.6878   47.970   1.0340   48.850   0.9077 -0.8851000 1.376000 
1 1 1   47   14   23 o   6.1580   1.9250   5.7240   2.6370   6.5930   2.8060 -0.8691000 3.850000 
1 1 1   47   14   24 o   29.070   0.9275   30.950   1.2350   27.200   1.3850 3.755000 1.855000 
1 1 1   47   14   25 o   12.220   2.0400   9.9640   3.1790   14.480   2.5570 -4.515000 4.080000 
1 1 1   47   14   26 o   12.560   2.1600   13.170   2.9220   11.950   3.1810 1.218000 4.319000 
1 1 1   47   14   27 o   40.890   0.7539   41.770   1.0480   40.020   1.0840 1.747000 1.508000 
1 1 1   47   14   28 o   33.200   1.2840   27.710   2.0910   38.700   1.4910 -10.99000 2.568000 
1 1 1   47   14   29 o   8.7480   2.3450   9.0160   3.3260   8.4810   3.3060 0.5356000 4.690000 
1 1 1   47   14   30 o   18.040   1.6050   18.180   2.1290   17.900   2.4010 0.2814000 3.209000 
1 1 1   47   14   31 o   23.070   1.2180   23.060   1.6890   23.070   1.7540 -0.3080000E-02 2.435000 
1 1 1   47   14   32 f   9.3770   2.2980  10.0000   3.2540   8.7550   3.2440 1.245000 4.595000 
1 1 1   47   14   33 o   10.840   2.2290   14.870   3.3200   6.8030   2.9760 8.067000 4.459000 
1 1 1   47   14   34 o   18.940   1.7900   17.400   2.9850   20.490   1.9790 -3.092000 3.581000 
1 1 1   47   14   35 o   13.580   2.3540   14.820   3.3770   12.340   3.2820 2.478000 4.709000 
1 1 1   47   15    0 o   30.660   1.4790   30.660   1.4790   30.660   1.4790 0.000000 0.000000 
1 1 1   47   15    1 o   48.910   0.6940   48.830   1.0140   49.000   0.9476 -0.1726000 1.388000 
1 1 1   47   15    2 o   35.180   0.8832   35.280   1.2480   35.090   1.2500 0.1961000 1.766000 
1 1 1   47   15    3 o   19.430   1.5730   21.000   2.0390   17.870   2.3950 3.130000 3.146000 
1 1 1   47   15    4 o   11.300   2.3490   12.670   3.2350   9.9300   3.4060 2.745000 4.698000 
1 1 1   47   15    5 o   15.360   1.9540   16.040   2.5000   14.680   3.0040 1.358000 3.908000 
1 1 1   47   15    6 o   22.010   1.3130   21.780   1.9000   22.250   1.8130 -0.4737000 2.626000 
1 1 1   47   15    7 o   18.950   1.5210   19.670   1.9840   18.240   2.3050 1.426000 3.042000 
1 1 1   47   15    8 o   35.190   0.8697   34.870   1.2230   35.510   1.2370 -0.6347000 1.739000 
1 1 1   47   15    9 o   56.560   0.6146   55.690   0.8513   57.430   0.8867 -1.745000 1.229000 
1 1 1   47   15   10 o   19.770   1.4670   19.160   2.1500   20.370   1.9970 -1.213000 2.934000 
1 1 1   47   15   11 f   38.230   0.8211   38.750   1.1240   37.720   1.1970 1.029000 1.642000 
1 1 1   47   15   12 o   25.680   1.1070   25.400   1.5530   25.960   1.5770 -0.5609000 2.213000 
1 1 1   47   15   13 o   40.330   0.7688   40.250   1.1000   40.410   1.0740 -0.1566000 1.538000 
1 1 1   47   15   14 o   26.510   1.2130   25.100   1.9480   27.910   1.4470 -2.808000 2.427000 
1 1 1   47   15   15 f   5.3370   1.8040   4.6120   2.2810   6.0630   2.7960 -1.451000 3.608000 
1 1 1   47   15   16 o   30.100   0.9247   30.070   1.3050   30.130   1.3100 -0.5473000E-01 1.849000 
1 1 1   47   15   17 o   27.030   0.9861   27.240   1.4600   26.820   1.3260 0.4167000 1.972000 
1 1 1   47   15   18 o   43.900   0.6572   44.320   0.9641   43.470   0.8934 0.8536000 1.314000 
1 1 1   47   15   19 o   9.6270   2.0680   12.290   2.9620   6.9660   2.8880 5.321000 4.137000 
1 1 1   47   15   20 o   23.140   1.1780   21.940   1.7320   24.330   1.5970 -2.390000 2.355000 
1 1 1   47   15   21 o   20.380   1.3350   19.050   1.9810   21.720   1.7890 -2.668000 2.670000 
1 1 1   47   15   22 o   36.840   0.8216   36.490   1.1520   37.190   1.1720 -0.7020000 1.643000 
1 1 1   47   15   23 o   12.550   2.1060   13.410   2.7300   11.690   3.2080 1.721000 4.212000 
1 1 1   47   15   24 o   9.1870   1.9260   12.930   2.8710   5.4390   2.5670 7.496000 3.852000 
1 1 1   47   15   25 o   16.400   1.6320   17.270   2.0850   15.530   2.5120 1.743000 3.264000 
1 1 1   47   15   26 o   15.590   1.8040   15.770   2.4680   15.410   2.6320 0.3596000 3.608000 
1 1 1   47   15   27 o   29.880   0.9366   30.270   1.2910   29.490   1.3570 0.7792000 1.873000 
1 1 1   47   15   28 o   12.290   2.4380   11.270   3.7710   13.300   3.0900 -2.031000 4.875000 
1 1 1   47   15   29 o   17.840   1.8590   16.730   3.0230   18.950   2.1670 -2.221000 3.719000 
1 1 1   47   15   30 o   22.650   1.4220   21.460   2.2830   23.850   1.6960 -2.390000 2.844000 
1 1 1   47   15   31 f   7.4170   2.2500   7.1860   3.2220   7.6480   3.1420 -0.4623000 4.500000 
1 1 1   47   15   32 o   8.7880   2.3270   9.7870   3.4000   7.7880   3.1770 1.999000 4.653000 
1 1 1   47   15   33 o   7.9460   2.2490   7.2230   3.0660   8.6690   3.2900 -1.446000 4.497000 
1 1 1   47   15   34 o   18.730   1.6070   18.470   2.3750   18.990   2.1640 -0.5214000 3.213000 
1 1 1   47   16    0 o   25.180   1.6790   25.180   1.6790   25.180   1.6790 0.000000 0.000000 
1 1 1   47   16    1 o   34.380   0.8971   33.840   1.3040   34.920   1.2330 -1.078000 1.794000 
1 1 1   47   16    2 o   46.970   0.7047   46.240   1.0140   47.700   0.9784 -1.454000 1.409000 
1 1 1   47   16    3 o   12.710   2.2470   13.810   2.9580   11.620   3.3830 2.188000 4.493000 
1 1 1   47   16    4 o   18.280   1.6970   17.420   2.5280   19.130   2.2660 -1.703000 3.395000 
1 1 1   47   16    5 o   18.760   1.5630   19.200   2.1270   18.320   2.2900 0.8869000 3.126000 
1 1 1   47   16    6 o   24.930   1.1830   25.160   1.7080   24.690   1.6370 0.4649000 2.365000 
1 1 1   47   16    7 o   24.940   1.1520   25.830   1.6370   24.060   1.6220 1.773000 2.305000 
1 1 1   47   16    8 o   30.290   0.9944   29.690   1.4670   30.900   1.3430 -1.214000 1.989000 
1 1 1   47   16    9 o   69.550   0.5725   69.250   0.8245   69.850   0.7945 -0.5936000 1.145000 
1 1 1   47   16   10 o   10.020   2.3930   9.7560   3.4170   10.290   3.3520 -0.5336000 4.787000 
1 1 1   47   16   11 o   34.380   0.8892   33.670   1.2700   35.080   1.2450 -1.415000 1.778000 
1 1 1   47   16   12 o   21.940   1.3480   22.140   2.0630   21.730   1.7350 0.4086000 2.696000 
1 1 1   47   16   13 o   40.530   0.8560   41.800   1.1740   39.250   1.2460 2.543000 1.712000 
1 1 1   47   16   14 o   7.4980   2.1790   8.5730   3.2430   6.4230   2.9120 2.150000 4.358000 
1 1 1   47   16   15 o   10.520   2.3150   9.6270   3.3010   11.420   3.2460 -1.789000 4.630000 
1 1 1   47   16   16 o   31.760   0.9323   31.340   1.2950   32.170   1.3420 -0.8351000 1.865000 
1 1 1   47   16   17 o   19.110   1.4850   19.960   1.8850   18.260   2.2960 1.705000 2.970000 
1 1 1   47   16   18 o   26.890   1.0250   27.300   1.3490   26.490   1.5440 0.8071000 2.051000 
1 1 1   47   16   19 o   18.060   1.5010   15.970   2.2870   20.150   1.9450 -4.173000 3.002000 
1 1 1   47   16   20 o   19.010   1.4150   17.290   2.0690   20.720   1.9320 -3.427000 2.830000 
1 1 1   47   16   21 o   17.220   1.4890   17.370   2.0710   17.060   2.1390 0.3157000 2.977000 
1 1 1   47   16   22 o   26.230   1.1750   25.370   1.8220   27.080   1.4840 -1.713000 2.350000 
1 1 1   47   16   23 o   27.740   1.1210   27.750   1.7360   27.730   1.4180 0.1732000E-01 2.242000 
1 1 1   47   16   24 o   17.870   1.7290   17.600   2.6580   18.130   2.2110 -0.5308000 3.458000 
1 1 1   47   16   25 o   16.550   2.0560   13.030   3.6330   20.070   1.9240 -7.037000 4.111000 
1 1 1   47   16   26 o   9.6210   2.4100   8.7630   3.5250   10.480   3.2890 -1.716000 4.821000 
1 1 1   47   16   27 o   7.5540   2.2420   6.0630   2.8180   9.0450   3.4870 -2.982000 4.484000 
1 1 1   47   16   28 o   18.590   1.6740   20.480   2.3800   16.710   2.3560 3.774000 3.349000 
1 1 1   47   16   29 o   17.910   1.7620   18.210   2.7030   17.610   2.2600 0.5995000 3.523000 
1 1 1   47   16   30 o   13.100   2.0310   17.550   2.4520   8.6560   3.2380 8.893000 4.062000 
1 1 1   47   16   31 o   7.6610   2.1290   9.7220   3.3370   5.5990   2.6440 4.123000 4.258000 
1 1 1   47   16   32 o   14.530   2.0520   13.330   3.2090   15.730   2.5580 -2.399000 4.104000 
1 1 1   47   16   33 o   15.750   1.9140   14.380   3.0240   17.130   2.3470 -2.753000 3.827000 
1 1 1   47   16   34 o   10.320   2.4680   9.6890   3.3540   10.950   3.6220 -1.263000 4.936000 
1 1 1   47   17    0 o   10.770   3.2690   10.770   3.2690   10.770   3.2690 0.000000 0.000000 
1 1 1   47   17    1 o   26.550   1.1030   27.480   1.4930   25.610   1.6240 1.865000 2.206000 
1 1 1   47   17    2 o   53.480   0.6547   53.240   0.9404   53.720   0.9112 -0.4794000 1.309000 
1 1 1   47   17    3 o   11.470   2.2970   10.500   3.3390   12.440   3.1570 -1.943000 4.595000 
1 1 1   47   17    4 f   26.210   1.0670   27.110   1.5370   25.310   1.4810 1.797000 2.135000 
1 1 1   47   17    5 o   14.090   2.1610   13.920   2.9820   14.260   3.1300 -0.3435000 4.323000 
1 1 1   47   17    6 o   26.150   1.1110   26.280   1.5210   26.030   1.6190 0.2407000 2.221000 
1 1 1   47   17    7 o   47.120   0.7077   46.820   0.9696   47.420   1.0310 -0.5977000 1.415000 
1 1 1   47   17    8 o   18.220   1.5950   19.490   2.0570   16.950   2.4390 2.540000 3.190000 
1 1 1   47   17    9 o   40.170   0.7945   40.420   1.0840   39.920   1.1620 0.4973000 1.589000 
1 1 1   47   17   10 o   14.470   2.0050   11.480   3.2060   17.460   2.4090 -5.981000 4.010000 
1 1 1   47   17   11 o   27.130   1.1500   25.390   1.5770   28.870   1.6740 -3.486000 2.300000 
1 1 1   47   17   12 o   12.450   2.2780   13.920   2.9390   10.980   3.4810 2.950000 4.556000 
1 1 1   47   17   13 o   38.080   0.8982   37.980   1.3660   38.180   1.1670 -0.2016000 1.796000 
1 1 1   47   17   14 o   8.6610   2.4100  10.0000   3.6460   7.3210   3.1540 2.679000 4.821000 
1 1 1   47   17   15 o   32.180   1.0070   33.430   1.4410   30.930   1.4070 2.494000 2.014000 
1 1 1   47   17   16 o   8.5870   2.3670   8.4280   3.4330   8.7450   3.2580 -0.3170000 4.733000 
1 1 1   47   17   17 o   10.500   2.3420   8.7430   3.4690   12.250   3.1480 -3.510000 4.684000 
1 1 1   47   17   18 o   32.670   0.9523   33.690   1.4170   31.650   1.2720 2.035000 1.905000 
1 1 1   47   17   19 o   14.960   2.0660   17.550   2.2400   12.360   3.4710 5.188000 4.131000 
1 1 1   47   17   20 o   7.9390   2.2850   7.8260   3.2500   8.0530   3.2130 -0.2278000 4.570000 
1 1 1   47   17   21 o   9.1840   2.3020   9.6810   3.2820   8.6870   3.2280 0.9938000 4.603000 
1 1 1   47   17   22 o   17.070   1.7020   17.230   2.3780   16.910   2.4370 0.3230000 3.405000 
1 1 1   47   17   23 o   22.890   1.2520   23.330   1.7330   22.450   1.8070 0.8761000 2.503000 
1 1 1   47   17   24 o   29.040   1.0360   28.680   1.4810   29.410   1.4500 -0.7361000 2.073000 
1 1 1   47   17   25 o   23.700   1.3710   24.290   2.0900   23.100   1.7740 1.191000 2.741000 
1 1 1   47   17   26 o   16.290   1.9130   17.180   2.8780   15.400   2.5210 1.779000 3.826000 
1 1 1   47   17   27 o   8.2210   2.3490   8.0190   3.4500   8.4220   3.1890 -0.4029000 4.698000 
1 1 1   47   17   28 o   13.840   2.0500   11.370   3.3090   16.310   2.4210 -4.938000 4.100000 
1 1 1   47   17   29 f   14.070   2.0260   13.780   2.9510   14.360   2.7780 -0.5750000 4.053000 
1 1 1   47   17   30 o   9.6020   2.3780   10.100   3.4350   9.1010   3.2880 1.003000 4.755000 
1 1 1   47   17   31 o   9.4400   2.1470   12.780   3.2660   6.1000   2.7890 6.679000 4.295000 
1 1 1   47   17   32 o   11.380   2.1820   14.500   2.9200   8.2620   3.2430 6.234000 4.364000 
1 1 1   47   17   33 o   19.370   1.5550   19.370   2.2520   19.370   2.1450 0.2420000E-02 3.110000 
1 1 1   47   18    0 o   41.280   1.1440   41.280   1.1440   41.280   1.1440 0.000000 0.000000 
1 1 1   47   18    1 o   20.420   1.5850   22.060   2.1020   18.780   2.3720 3.282000 3.170000 
1 1 1   47   18    2 o   44.500   0.7969   43.910   1.1660   45.090   1.0860 -1.171000 1.594000 
1 1 1   47   18    3 o   17.810   1.8760   21.230   2.1190   14.380   3.0960 6.853000 3.751000 
1 1 1   47   18    4 o   26.960   1.1430   26.260   1.6650   27.660   1.5640 -1.402000 2.285000 
1 1 1   47   18    5 o   6.7770   2.1370   7.2900   3.1470   6.2630   2.8910 1.027000 4.273000 
1 1 1   47   18    6 o   23.080   1.3270   22.220   1.9450   23.940   1.8040 -1.725000 2.653000 
1 1 1   47   18    7 o   28.780   1.1510   25.100   1.8040   32.460   1.4310 -7.359000 2.303000 
1 1 1   47   18    8 o   11.800   2.2940   14.290   3.1120   9.3120   3.3700 4.974000 4.587000 
1 1 1   47   18    9 o   27.190   1.2150   27.370   1.7990   27.020   1.6350 0.3505000 2.431000 
1 1 1   47   18   10 o   12.810   2.2650   13.170   3.1600   12.450   3.2460 0.7204000 4.530000 
1 1 1   47   18   11 o   31.980   1.0610   30.450   1.6600   33.510   1.3210 -3.066000 2.121000 
1 1 1   47   18   12 o   13.220   2.1390   10.760   3.3820   15.690   2.6180 -4.930000 4.277000 
1 1 1   47   18   13 o   43.130   0.7739   42.210   1.1500   44.040   1.0360 -1.829000 1.548000 
1 1 1   47   18   14 o   7.5020   2.2320   8.4050   3.3280   6.5990   2.9760 1.807000 4.465000 
1 1 1   47   18   15 o   34.460   0.9293   34.910   1.3480   34.010   1.2800 0.9031000 1.859000 
1 1 1   47   18   16 o   20.960   1.4630   23.400   2.0390   18.520   2.0990 4.880000 2.927000 
1 1 1   47   18   17 o   14.720   2.4350   11.690   4.1320   17.760   2.5780 -6.074000 4.870000 
1 1 1   47   18   18 o   37.600   0.9437   36.880   1.3690   38.320   1.2990 -1.445000 1.887000 
1 1 1   47   18   19 o   11.210   2.1880   7.9960   3.3050   14.410   2.8680 -6.419000 4.376000 
1 1 1   47   18   20 o   9.4140   2.2910   10.480   3.2720   8.3470   3.2080 2.133000 4.582000 
1 1 1   47   18   21 o   15.220   1.8520   14.070   2.8230   16.380   2.3970 -2.305000 3.703000 
1 1 1   47   18   22 o   7.3960   2.1870   8.0810   3.2610   6.7110   2.9170 1.370000 4.375000 
1 1 1   47   18   23 o   21.690   1.3540   22.700   1.8290   20.680   1.9980 2.016000 2.709000 
1 1 1   47   18   24 o   21.780   1.4820   21.550   2.3510   22.020   1.8060 -0.4678000 2.965000 
1 1 1   47   18   25 o   18.510   1.7050   17.650   2.7110   19.370   2.0690 -1.716000 3.411000 
1 1 1   47   18   26 o   27.050   1.1780   27.090   1.8510   27.010   1.4570 0.8075000E-01 2.355000 
1 1 1   47   18   27 o   7.7820   2.3120   8.5620   3.5360   7.0020   2.9780 1.560000 4.623000 
1 1 1   47   18   28 o   10.290   2.3420   9.1940   3.3660   11.390   3.2570 -2.192000 4.684000 
1 1 1   47   18   29 o   12.470   2.1900   11.870   3.2700   13.070   2.9140 -1.203000 4.380000 
1 1 1   47   18   30 o   20.080   1.4200   20.220   2.0270   19.940   1.9900 0.2840000 2.841000 
1 1 1   47   18   31 o   8.4520   2.2930   9.7020   3.4010   7.2010   3.0780 2.500000 4.587000 
1 1 1   47   18   32 o   7.5240   2.2100   8.9330   3.4080   6.1160   2.8140 2.817000 4.419000 
1 1 1   47   19    0 o   10.980   3.7480   10.980   3.7480   10.980   3.7480 0.000000 0.000000 
1 1 1   47   19    1 o   6.6290   2.1550   6.0140   2.8420   7.2450   3.2390 -1.231000 4.309000 
1 1 1   47   19    2 o   10.660   2.5690   10.500   3.5650   10.820   3.7000 -0.3258000 5.138000 
1 1 1   47   19    3 o   15.270   2.0970   12.210   3.4060   18.330   2.4460 -6.126000 4.193000 
1 1 1   47   19    4 o   23.450   1.3060   22.040   1.9710   24.860   1.7150 -2.819000 2.613000 
1 1 1   47   19    5 o   11.870   2.3690   8.9150   3.3560   14.820   3.3440 -5.900000 4.738000 
1 1 1   47   19    6 o   21.370   1.6080   21.330   2.2200   21.400   2.3270 -0.7582000E-01 3.216000 
1 1 1   47   19    7 o   10.850   2.2840   7.2930   3.1280   14.410   3.3290 -7.121000 4.568000 
1 1 1   47   19    8 o   16.880   1.8920   18.930   2.2650   14.840   3.0300 4.084000 3.783000 
1 1 1   47   19    9 o   14.990   2.0310   15.220   2.7670   14.750   2.9720 0.4711000 4.061000 
1 1 1   47   19   10 o   13.420   2.2070   16.080   2.7230   10.760   3.4740 5.320000 4.414000 
1 1 1   47   19   11 o   45.160   0.7310   45.890   1.0020   44.430   1.0640 1.462000 1.462000 
1 1 1   47   19   12 o   24.280   1.1940   24.480   1.7060   24.080   1.6710 0.4008000 2.388000 
1 1 1   47   19   13 o   40.630   0.8016   40.890   1.1530   40.360   1.1140 0.5268000 1.603000 
1 1 1   47   19   14 o   31.440   1.0580   30.480   1.6550   32.390   1.3200 -1.915000 2.117000 
1 1 1   47   19   15 o   44.680   0.7184   44.650   1.0210   44.710   1.0110 -0.5835000E-01 1.437000 
1 1 1   47   19   16 o   24.760   1.7640   18.710   3.2620   30.810   1.3450 -12.09000 3.529000 
1 1 1   47   19   17 o   17.630   1.9000   15.920   3.2620   19.330   1.9510 -3.409000 3.801000 
1 1 1   47   19   18 f   7.1770   3.1550   7.1770   3.1550  ?   ?       ?      ? 
1 1 1   47   19   19 o   14.390   1.9790   17.130   2.2500   11.660   3.2550 5.467000 3.957000 
1 1 1   47   19   20 o   12.290   2.1250   14.530   2.8030   10.060   3.1940 4.474000 4.250000 
1 1 1   47   19   21 o   12.850   2.1160   13.080   3.0090   12.620   2.9750 0.4629000 4.232000 
1 1 1   47   19   22 o   7.2800   2.1540   6.9400   3.0060   7.6210   3.0850 -0.6813000 4.307000 
1 1 1   47   19   23 o   11.750   2.1650   8.8830   3.3470   14.630   2.7480 -5.743000 4.331000 
1 1 1   47   19   24 o   11.870   2.8420   10.340   4.0310   13.410   4.0070 -3.067000 5.683000 
1 1 1   47   19   25 o   9.3690   2.3400   11.250   3.4780   7.4860   3.1310 3.766000 4.680000 
1 1 1   47   19   26 o   14.220   1.9810   11.700   3.2380   16.750   2.2830 -5.044000 3.962000 
1 1 1   47   19   27 o   11.510   2.3250   12.800   3.2740   10.230   3.3030 2.575000 4.651000 
1 1 1   47   19   28 o   24.950   1.1780   24.540   1.7560   25.350   1.5700 -0.8094000 2.355000 
1 1 1   47   19   29 o   8.5040   2.2630   10.220   3.4090   6.7880   2.9770 3.432000 4.526000 
1 1 1   47   19   30 o   21.960   1.3350   20.790   2.0200   23.140   1.7470 -2.353000 2.671000 
1 1 1   47   19   31 o   11.970   2.2770   13.550   3.0550   10.390   3.3770 3.159000 4.554000 
1 1 1   47   19   32 f   9.4570   2.4470   6.0250   2.8170   12.890   4.0020 -6.863000 4.894000 
1 1 1   47   20    0 o   11.450   3.5370   11.450   3.5370   11.450   3.5370 0.000000 0.000000 
1 1 1   47   20    1 o   6.9990   2.1400   5.7540   2.7430   8.2440   3.2860 -2.490000 4.281000 
1 1 1   47   20    2 f   8.7520   2.3700   8.1290   3.3030   9.3760   3.3990 -1.248000 4.740000 
1 1 1   47   20    3 o   5.6200   1.9130   6.5190   3.0290   4.7200   2.3380 1.799000 3.827000 
1 1 1   47   20    4 o   7.9620   2.3120   9.9660   3.6930   5.9580   2.7820 4.009000 4.624000 
1 1 1   47   20    5 o   5.4800   1.8530   5.4670   2.6130   5.4930   2.6270 -0.2671000E-01 3.705000 
1 1 1   47   20    6 o   30.100   1.0280   28.950   1.4690   31.250   1.4380 -2.302000 2.055000 
1 1 1   47   20    7 o   6.8680   2.1380   6.4350   2.9150   7.3010   3.1270 -0.8655000 4.275000 
1 1 1   47   20    8 o   18.590   1.6600   17.010   2.4980   20.160   2.1870 -3.151000 3.321000 
1 1 1   47   20    9 o   15.700   1.9290   13.600   3.0480   17.800   2.3630 -4.202000 3.857000 
1 1 1   47   20   10 o   32.010   0.9709   30.540   1.3840   33.480   1.3620 -2.938000 1.942000 
1 1 1   47   20   11 o   32.750   0.9408   33.430   1.3040   32.070   1.3560 1.358000 1.882000 
1 1 1   47   20   12 o   8.5710   2.4090   9.6010   3.6510   7.5420   3.1450 2.059000 4.818000 
1 1 1   47   20   13 o   24.760   1.2300   23.380   1.8730   26.140   1.5960 -2.753000 2.460000 
1 1 1   47   20   14 o   50.770   0.8808   48.140   1.5060   53.400   0.9140 -5.262000 1.762000 
1 1 1   47   20   15 o   37.310   1.0520   35.620   1.7320   39.000   1.1960 -3.371000 2.105000 
1 1 1   47   20   16 o   6.4400   2.0430   5.7090   2.7030   7.1710   3.0650 -1.462000 4.087000 
1 1 1   47   20   17 f   19.200   1.4800   17.910   2.2740   20.480   1.8940 -2.571000 2.959000 
1 1 1   47   20   18 o   9.5300   2.1220   12.870   3.1200   6.1920   2.8780 6.675000 4.245000 
1 1 1   47   20   19 o   7.8620   2.2220   7.8890   3.1440   7.8340   3.1410 0.5490000E-01 4.444000 
1 1 1   47   20   20 o   33.570   0.8619   33.680   1.2420   33.470   1.1960 0.2085000 1.724000 
1 1 1   47   20   21 o   28.650   0.9880   28.430   1.4790   28.880   1.3110 -0.4477000 1.976000 
1 1 1   47   20   22 o   9.4990   2.2870   7.5990   3.3530   11.400   3.1100 -3.802000 4.573000 
1 1 1   47   20   23 o   14.550   2.1350   16.400   3.1590   12.710   2.8730 3.693000 4.270000 
1 1 1   47   20   24 o   7.4460   2.1640   5.7830   2.7220   9.1080   3.3660 -3.326000 4.328000 
1 1 1   47   20   25 o   12.420   2.0150   8.2490   3.2270   16.580   2.4130 -8.332000 4.029000 
1 1 1   47   20   26 o   26.190   1.0730   25.080   1.5830   27.310   1.4470 -2.230000 2.145000 
1 1 1   47   20   27 o   14.180   2.0040   15.040   2.6600   13.310   2.9980 1.731000 4.008000 
1 1 1   47   20   28 o   27.300   1.0480   28.130   1.4470   26.470   1.5170 1.659000 2.097000 
1 1 1   47   20   29 o   9.4180   2.3810   9.9500   3.4590   8.8850   3.2740 1.065000 4.763000 
1 1 1   47   20   30 o   15.290   1.9630   14.510   2.9480   16.080   2.5930 -1.562000 3.926000 
1 1 1   47   20   31 o   15.070   1.9740   13.310   3.0580   16.830   2.4980 -3.520000 3.948000 
1 1 1   47   21    0 o   21.490   2.1040   21.490   2.1040   21.490   2.1040 0.000000 0.000000 
1 1 1   47   21    1 o   26.820   1.1580   26.320   1.6530   27.320   1.6220 -1.003000 2.316000 
1 1 1   47   21    2 o   22.110   1.3480   22.140   1.9400   22.080   1.8720 0.6466000E-01 2.696000 
1 1 1   47   21    3 o   35.890   0.8837   37.640   1.2040   34.140   1.2940 3.498000 1.767000 
1 1 1   47   21    4 o   15.170   1.9870   15.450   2.7760   14.890   2.8430 0.5566000 3.973000 
1 1 1   47   21    5 o   13.290   2.1350   9.9500   3.3990   16.630   2.5860 -6.680000 4.271000 
1 1 1   47   21    6 o   20.030   1.5340   21.310   1.9810   18.760   2.3440 2.547000 3.069000 
1 1 1   47   21    7 o   6.9220   2.0940   5.3690   2.5820   8.4760   3.2970 -3.107000 4.188000 
1 1 1   47   21    8 o   23.210   1.3300   24.010   1.7730   22.410   1.9830 1.606000 2.660000 
1 1 1   47   21    9 o   6.0230   1.9820   6.0790   2.8200   5.9670   2.7860 0.1116000 3.964000 
1 1 1   47   21   10 o   9.8060   2.5320   10.270   3.6770   9.3440   3.4810 0.9232000 5.063000 
1 1 1   47   21   11 o   18.110   1.6860   16.960   2.6080   19.260   2.1370 -2.308000 3.372000 
1 1 1   47   21   12 o   11.780   2.6930   14.410   4.0380   9.1450   3.5660 5.264000 5.387000 
1 1 1   47   21   13 o   7.6450   2.4440   7.2700   3.3870   8.0210   3.5240 -0.7509000 4.888000 
1 1 1   47   21   14 o   34.650   0.9417   34.690   1.4730   34.610   1.1740 0.7607000E-01 1.883000 
1 1 1   47   21   15 o   31.430   0.9253   31.910   1.2700   30.950   1.3460 0.9613000 1.851000 
1 1 1   47   21   16 o   26.090   1.1210   27.680   1.4900   24.490   1.6740 3.184000 2.242000 
1 1 1   47   21   17 o   14.880   1.9580   14.990   2.7610   14.760   2.7760 0.2326000 3.915000 
1 1 1   47   21   18 o   32.410   0.8801   32.520   1.2650   32.300   1.2240 0.2128000 1.760000 
1 1 1   47   21   19 o   8.1260   2.2660   8.2070   3.2330   8.0460   3.1770 0.1610000 4.533000 
1 1 1   47   21   20 o   16.700   1.8020   19.220   2.1740   14.170   2.8730 5.052000 3.603000 
1 1 1   47   21   21 o   30.780   0.9455   30.670   1.3380   30.890   1.3360 -0.2202000 1.891000 
1 1 1   47   21   22 o   17.410   1.6570   16.540   2.5820   18.280   2.0760 -1.741000 3.313000 
1 1 1   47   21   23 o   8.7430   2.2610   9.4000   3.3170   8.0850   3.0730 1.315000 4.522000 
1 1 1   47   21   24 f   6.3630   2.0280   6.7230   2.9680   6.0030   2.7640 0.7201000 4.056000 
1 1 1   47   21   25 f   8.1560   2.2430   8.5920   3.2080   7.7200   3.1360 0.8728000 4.486000 
1 1 1   47   21   26 o   14.690   1.9280   13.530   2.9050   15.860   2.5340 -2.323000 3.855000 
1 1 1   47   21   27 o   10.410   2.2090   12.860   3.0660   7.9640   3.1790 4.892000 4.417000 
1 1 1   47   21   28 o   9.3290   2.3570   8.8170   3.3680   9.8410   3.2980 -1.024000 4.714000 
1 1 1   47   21   29 o   15.220   1.9770   12.450   3.2230   17.990   2.2900 -5.543000 3.953000 
1 1 1   47   21   30 o   12.190   2.2710   11.890   3.2430   12.490   3.1790 -0.5998000 4.541000 
1 1 1   47   22    0 o   17.100   2.5410   17.100   2.5410   17.100   2.5410 0.000000 0.000000 
1 1 1   47   22    1 o   21.000   1.4140   22.060   1.8680   19.930   2.1240 2.124000 2.829000 
1 1 1   47   22    2 o   26.960   1.0870   26.130   1.5730   27.790   1.5000 -1.657000 2.174000 
1 1 1   47   22    3 o   39.590   0.8100   39.040   1.1910   40.140   1.0990 -1.099000 1.620000 
1 1 1   47   22    4 f   15.550   1.9170   14.170   2.9690   16.920   2.4260 -2.744000 3.834000 
1 1 1   47   22    5 o   5.6470   1.8850   4.6050   2.2860   6.6890   2.9980 -2.084000 3.770000 
1 1 1   47   22    6 o   9.5650   2.2390   6.6610   2.9760   12.470   3.3470 -5.809000 4.479000 
1 1 1   47   22    7 o   5.8150   1.9420   4.5020   2.2330   7.1280   3.1780 -2.626000 3.884000 
1 1 1   47   22    8 f   10.750   2.3140   8.2190   3.2770   13.280   3.2670 -5.059000 4.627000 
1 1 1   47   22    9 o   20.840   2.0420   15.300   3.6180   26.390   1.8960 -11.09000 4.085000 
1 1 1   47   22   10 o   12.980   2.5080   10.310   3.6740   15.650   3.4160 -5.340000 5.016000 
1 1 1   47   22   11 o   18.060   1.8780   19.600   2.6860   16.520   2.6250 3.081000 3.756000 
1 1 1   47   22   12 o   14.170   2.1540   11.630   3.4220   16.700   2.6170 -5.066000 4.308000 
1 1 1   47   22   13 o   7.5260   2.1560   5.0120   2.4620   10.040   3.5400 -5.028000 4.312000 
1 1 1   47   22   14 o   10.460   2.2960   9.6850   3.3460   11.240   3.1440 -1.554000 4.591000 
1 1 1   47   22   15 o   14.370   1.9400   13.710   2.7650   15.030   2.7210 -1.319000 3.879000 
1 1 1   47   22   16 o   41.200   0.7603   42.420   1.0420   39.980   1.1070 2.439000 1.521000 
1 1 1   47   22   17 o   7.7890   2.2300   6.8850   3.0350   8.6920   3.2690 -1.808000 4.461000 
1 1 1   47   22   18 f   28.360   0.9900   27.870   1.4660   28.850   1.3310 -0.9806000 1.980000 
1 1 1   47   22   19 o   19.600   1.6200   24.890   1.5380   14.310   2.8510 10.57000 3.240000 
1 1 1   47   22   20 o   18.740   1.6230   20.380   2.0370   17.100   2.5260 3.280000 3.245000 
1 1 1   47   22   21 o   13.010   2.1760   16.750   2.8010   9.2740   3.3320 7.476000 4.353000 
1 1 1   47   22   22 o   19.140   1.5820   17.910   2.2160   20.370   2.2580 -2.458000 3.164000 
1 1 1   47   22   23 o   10.540   2.1840   11.760   2.9900   9.3330   3.1840 2.422000 4.368000 
1 1 1   47   22   24 o   27.290   1.0270   27.900   1.3700   26.680   1.5310 1.218000 2.054000 
1 1 1   47   22   25 o   8.8050   2.2610   9.4960   3.1810   8.1140   3.2140 1.383000 4.523000 
1 1 1   47   22   26 o   8.0510   2.2490   8.0000   3.1710   8.1020   3.1920 -0.1024000 4.499000 
1 1 1   47   22   27 o   24.790   1.1200   23.620   1.6470   25.950   1.5190 -2.328000 2.240000 
1 1 1   47   22   28 o   13.430   2.1230   10.700   3.4480   16.150   2.4790 -5.450000 4.247000 
1 1 1   47   22   29 o   14.470   2.0780   14.550   2.9850   14.390   2.8930 0.1615000 4.157000 
1 1 1   47   23    0 o   10.120   3.5670   10.120   3.5670   10.120   3.5670 0.000000 0.000000 
1 1 1   47   23    1 o   8.7620   2.3240   7.8850   3.2140   9.6390   3.3570 -1.754000 4.648000 
1 1 1   47   23    2 o   19.980   1.5420   20.130   2.1570   19.840   2.2050 0.2915000 3.084000 
1 1 1   47   23    3 o   20.050   1.4720   20.060   2.1340   20.030   2.0280 0.2956000E-01 2.943000 
1 1 1   47   23    4 o   9.8460   2.5050   9.0490   3.4890   10.640   3.5950 -1.593000 5.009000 
1 1 1   47   23    5 o   22.220   1.8300   25.450   2.3280   18.980   2.8250 6.475000 3.660000 
1 1 1   47   23    6 o   47.430   0.9181   54.130   1.2690   40.740   1.3270 13.39000 1.836000 
1 1 1   47   23    7 o   26.100   1.4950   28.850   1.4100   23.350   2.6370 5.500000 2.991000 
1 1 1   47   23    8 o   21.660   2.0160   31.640   1.7460   11.690   3.6350 19.95000 4.033000 
1 1 1   47   23    9 o   8.5110   2.2880   6.8110   2.9790   10.210   3.4730 -3.399000 4.576000 
1 1 1   47   23   10 o   5.8400   1.9260   5.7330   2.6720   5.9470   2.7760 -0.2137000 3.853000 
1 1 1   47   23   11 o   17.870   1.6830   15.520   2.6550   20.210   2.0710 -4.694000 3.367000 
1 1 1   47   23   12 o   13.000   2.1470   11.080   3.2850   14.910   2.7660 -3.825000 4.295000 
1 1 1   47   23   13 o   10.600   2.3430   10.390   3.3660   10.820   3.2610 -0.4349000 4.687000 
1 1 1   47   23   14 o   19.600   1.4520   20.870   1.8750   18.320   2.2180 2.557000 2.905000 
1 1 1   47   23   15 o   13.200   2.0300   10.350   3.1810   16.050   2.5230 -5.703000 4.060000 
1 1 1   47   23   16 o   19.180   1.4880   16.980   2.3540   21.370   1.8210 -4.386000 2.976000 
1 1 1   47   23   17 o   14.680   1.9440   15.460   2.6050   13.890   2.8860 1.570000 3.888000 
1 1 1   47   23   18 o   10.660   2.2280   6.9480   3.0150   14.380   3.2820 -7.432000 4.457000 
1 1 1   47   23   19 o   26.770   1.1760   27.880   1.7510   25.670   1.5690 2.201000 2.351000 
1 1 1   47   23   20 o   12.740   2.3090   16.770   3.2470   8.7100   3.2840 8.062000 4.618000 
1 1 1   47   23   21 o   11.200   2.5650   12.780   3.6760   9.6090   3.5770 3.173000 5.129000 
1 1 1   47   23   22 o   9.9430   2.3130   9.9090   3.2320   9.9770   3.3080 -0.6798000E-01 4.625000 
1 1 1   47   23   23 f   16.210   1.6990   15.070   2.5410   17.350   2.2560 -2.285000 3.398000 
1 1 1   47   23   24 o   9.1520   2.1110   11.600   3.0150   6.7060   2.9570 4.891000 4.223000 
1 1 1   47   23   25 o   12.640   2.1750   11.510   3.2070   13.770   2.9400 -2.262000 4.351000 
1 1 1   47   23   26 o   22.960   1.2250   23.660   1.6440   22.270   1.8160 1.385000 2.450000 
1 1 1   47   23   27 o   30.470   0.9761   30.680   1.3950   30.270   1.3660 0.4036000 1.952000 
1 1 1   47   23   28 o   19.180   1.5240   17.520   2.4120   20.840   1.8640 -3.319000 3.048000 
1 1 1   47   24    0 o   16.050   2.5680   16.050   2.5680   16.050   2.5680 0.000000 0.000000 
1 1 1   47   24    1 o   14.600   2.3280   14.990   3.1650   14.200   3.4140 0.7873000 4.656000 
1 1 1   47   24    2 o   33.000   1.0630   34.470   1.4650   31.540   1.5410 2.929000 2.126000 
1 1 1   47   24    3 o   10.770   2.3550   11.800   3.2600   9.7400   3.3990 2.061000 4.710000 
1 1 1   47   24    4 o   11.610   2.4750   12.690   3.4330   10.530   3.5670 2.154000 4.951000 
1 1 1   47   24    5 o   11.950   2.2610   10.190   3.3970   13.700   2.9840 -3.504000 4.521000 
1 1 1   47   24    6 o   8.1330   2.2360   8.7070   3.2430   7.5590   3.0780 1.149000 4.471000 
1 1 1   47   24    7 o   7.2520   2.1570   7.2080   3.0690   7.2960   3.0310 -0.8765000E-01 4.314000 
1 1 1   47   24    8 o   6.7990   2.0940   7.1880   3.0460   6.4090   2.8730 0.7784000 4.187000 
1 1 1   47   24    9 o   12.970   2.1200   11.160   3.2580   14.770   2.7140 -3.610000 4.241000 
1 1 1   47   24   10 o   14.850   1.8320   15.350   2.4770   14.360   2.7000 0.9949000 3.664000 
1 1 1   47   24   11 o   9.5230   2.1640   12.320   3.1650   6.7230   2.9530 5.600000 4.328000 
1 1 1   47   24   12 o   6.7300   2.0300   8.0030   3.1510   5.4580   2.5610 2.545000 4.060000 
1 1 1   47   24   13 o   6.2350   2.0000   5.9360   2.6970   6.5340   2.9550 -0.5977000 4.001000 
1 1 1   47   24   14 o   10.290   2.3460   9.3560   3.2210   11.220   3.4130 -1.864000 4.693000 
1 1 1   47   24   15 o   7.9040   2.2390   8.1250   3.2010   7.6820   3.1330 0.4426000 4.479000 
1 1 1   47   24   16 o   6.2260   2.0370   6.3900   2.9710   6.0620   2.7880 0.3276000 4.074000 
1 1 1   47   24   17 o   15.410   2.3970   10.230   4.0890   20.590   2.5030 -10.36000 4.794000 
1 1 1   47   24   18 o   32.380   1.2520   38.040   1.8730   26.720   1.6610 11.32000 2.504000 
1 1 1   47   24   19 o   24.800   1.4090   26.150   2.0470   23.450   1.9370 2.696000 2.819000 
1 1 1   47   24   20 o   23.320   1.1560   24.250   1.6560   22.400   1.6140 1.854000 2.312000 
1 1 1   47   24   21 o   5.6500   1.8490   4.8050   2.3620   6.4940   2.8460 -1.689000 3.698000 
1 1 1   47   24   22 o   7.4980   2.0450   5.7520   2.6500   9.2440   3.1160 -3.492000 4.090000 
1 1 1   47   24   23 o   12.560   1.9620   8.9650   3.1190   16.150   2.3820 -7.189000 3.925000 
1 1 1   47   24   24 o   11.340   2.1350   12.110   2.9080   10.570   3.1270 1.545000 4.270000 
1 1 1   47   24   25 o   21.800   1.2570   22.650   1.6420   20.950   1.9030 1.700000 2.513000 
1 1 1   47   24   26 o   21.870   1.2680   20.390   1.9090   23.350   1.6680 -2.965000 2.535000 
1 1 1   47   24   27 o   29.070   1.0240   28.420   1.4950   29.720   1.4010 -1.300000 2.049000 
1 1 1   47   25    0 o   17.060   2.5540   17.060   2.5540   17.060   2.5540 0.000000 0.000000 
1 1 1   47   25    1 o   21.870   1.3330   22.340   1.8140   21.400   1.9530 0.9374000 2.666000 
1 1 1   47   25    2 o   8.8940   2.1940   10.800   3.2360   6.9880   2.9620 3.811000 4.387000 
1 1 1   47   25    3 o   10.620   2.3100   11.110   3.2350   10.140   3.2990 0.9729000 4.620000 
1 1 1   47   25    4 o   7.6490   2.2270   8.3550   3.2590   6.9430   3.0360 1.412000 4.454000 
1 1 1   47   25    5 o   14.480   1.9510   14.370   2.8090   14.590   2.7080 -0.2208000 3.902000 
1 1 1   47   25    6 o   6.2760   2.0070   5.3990   2.5820   7.1540   3.0750 -1.755000 4.015000 
1 1 1   47   25    7 o   10.250   2.3300   9.6730   3.3150   10.840   3.2750 -1.163000 4.660000 
1 1 1   47   25    8 o   11.670   2.2190   13.450   3.0130   9.8820   3.2590 3.569000 4.438000 
1 1 1   47   25    9 o   28.790   0.9990   27.830   1.4700   29.740   1.3530 -1.913000 1.998000 
1 1 1   47   25   10 o   7.1090   2.1500   7.0620   3.0430   7.1560   3.0400 -0.9356000E-01 4.301000 
1 1 1   47   25   11 o   20.340   1.3420   20.180   1.9060   20.510   1.8910 -0.3325000 2.685000 
1 1 1   47   25   12 o   7.0340   2.1050   8.0010   3.1580   6.0670   2.7840 1.934000 4.209000 
1 1 1   47   25   13 o   14.380   1.9260   13.120   2.8810   15.650   2.5570 -2.526000 3.852000 
1 1 1   47   25   14 o   7.0770   2.1310   7.3200   3.0330   6.8330   2.9940 0.4868000 4.262000 
1 1 1   47   25   15 o   32.380   1.3080   27.020   1.8350   37.740   1.8630 -10.71000 2.615000 
1 1 1   47   25   16 f   8.1200   2.2710   8.5020   3.2400   7.7390   3.1810 0.7626000 4.541000 
1 1 1   47   25   17 o   7.2180   2.1880   8.8280   3.4660   5.6080   2.6730 3.220000 4.377000 
1 1 1   47   25   18 o   18.780   1.4660   19.700   1.7680   17.860   2.3390 1.841000 2.932000 
1 1 1   47   25   19 o   6.5480   2.0610   5.5080   2.5680   7.5880   3.2250 -2.080000 4.123000 
1 1 1   47   25   20 o   8.5050   2.2420   8.0880   3.1640   8.9230   3.1770 -0.8349000 4.483000 
1 1 1   47   25   21 o   10.240   2.2070   11.990   3.0910   8.4800   3.1500 3.515000 4.414000 
1 1 1   47   25   22 o   26.400   1.0510   26.100   1.5030   26.690   1.4690 -0.5894000 2.102000 
1 1 1   47   25   23 f   14.190   2.0950   14.100   2.7640   14.270   3.1490 -0.1737000 4.190000 
1 1 1   47   25   24 o   15.300   1.8440   14.110   2.8070   16.500   2.3930 -2.381000 3.688000 
1 1 1   47   25   25 o   20.680   1.3410   21.160   1.8410   20.200   1.9500 0.9645000 2.682000 
1 1 1   47   25   26 o   12.440   2.2400   13.340   3.0590   11.540   3.2720 1.802000 4.479000 
1 1 1   47   26    0 o   9.4360   3.3270   9.4360   3.3270   9.4360   3.3270 0.000000 0.000000 
1 1 1   47   26    1 o   11.700   2.2090   13.120   2.9870   10.280   3.2540 2.847000 4.417000 
1 1 1   47   26    2 o   10.020   2.3380   9.9510   3.3380   10.090   3.2740 -0.1400000 4.676000 
1 1 1   47   26    3 f   33.170   0.8778   33.650   1.2690   32.690   1.2130 0.9638000 1.756000 
1 1 1   47   26    4 o   10.010   2.2310   11.530   3.1290   8.4890   3.1810 3.039000 4.462000 
1 1 1   47   26    5 o   14.670   1.9680   16.280   2.3420   13.060   3.1620 3.220000 3.935000 
1 1 1   47   26    6 o   6.9890   2.1070   5.7500   2.6620   8.2280   3.2650 -2.477000 4.213000 
1 1 1   47   26    7 o   21.270   1.3090   20.490   1.7960   22.060   1.9040 -1.572000 2.617000 
1 1 1   47   26    8 o   7.1760   2.1490   6.2040   2.7940   8.1480   3.2650 -1.944000 4.297000 
1 1 1   47   26    9 o   20.060   1.3880   20.110   1.8870   20.010   2.0360 0.1059000 2.776000 
1 1 1   47   26   10 o   19.130   1.4710   17.780   2.2150   20.480   1.9370 -2.700000 2.942000 
1 1 1   47   26   11 o   18.130   1.5790   20.350   1.8960   15.920   2.5250 4.425000 3.157000 
1 1 1   47   26   12 o   10.410   2.2660   11.590   3.1320   9.2330   3.2770 2.353000 4.533000 
1 1 1   47   26   13 o   36.610   1.0180   32.310   1.6440   40.910   1.2010 -8.598000 2.036000 
1 1 1   47   26   14 f   5.8810   2.8190   5.8810   2.8190  ?   ?       ?      ? 
1 1 1   47   26   15 o   23.930   1.4980   25.810   2.4830   22.040   1.6770 3.766000 2.996000 
1 1 1   47   26   16 o   13.590   2.1740   10.240   3.6930   16.950   2.2970 -6.710000 4.349000 
1 1 1   47   26   17 o   4.8510   1.6960   5.2920   2.5790   4.4100   2.2040 0.8818000 3.393000 
1 1 1   47   26   18 o   7.3950   2.1610   7.2610   2.9790   7.5300   3.1320 -0.2693000 4.323000 
1 1 1   47   26   19 o   20.030   1.3320   18.080   2.0100   21.980   1.7490 -3.894000 2.664000 
1 1 1   47   26   20 o   8.7360   2.1320   11.050   3.1720   6.4160   2.8500 4.639000 4.264000 
1 1 1   47   26   21 o   11.540   2.1550   11.940   3.0990   11.140   2.9950 0.8029000 4.310000 
1 1 1   47   26   22 o   22.050   1.2580   24.710   1.5360   19.380   1.9920 5.335000 2.515000 
1 1 1   47   26   23 o   19.270   1.3510   19.710   1.9000   18.840   1.9200 0.8701000 2.701000 
1 1 1   47   26   24 f   7.3200   2.1480   7.5860   3.0710   7.0550   3.0050 0.5310000 4.296000 
1 1 1   47   26   25 o   25.120   1.3800   21.980   2.0560   28.260   1.8420 -6.280000 2.761000 
1 1 1   47   27    0 o   25.750   1.7550   25.750   1.7550   25.750   1.7550 0.000000 0.000000 
1 1 1   47   27    1 o   12.690   2.1630   13.070   3.0790   12.300   3.0390 0.7700000 4.326000 
1 1 1   47   27    2 o   7.5020   2.1060   5.4810   2.6100   9.5230   3.3060 -4.042000 4.213000 
1 1 1   47   27    3 o   22.860   1.2180   23.170   1.7110   22.550   1.7340 0.6217000 2.436000 
1 1 1   47   27    4 o   15.680   1.7780   16.820   2.3250   14.530   2.6910 2.300000 3.556000 
1 1 1   47   27    5 o   25.820   1.0720   27.430   1.4640   24.200   1.5650 3.233000 2.143000 
1 1 1   47   27    6 o   18.560   1.4880   17.180   2.2800   19.930   1.9110 -2.752000 2.975000 
1 1 1   47   27    7 o   12.380   2.1170   9.4270   3.3310   15.320   2.6130 -5.897000 4.234000 
1 1 1   47   27    8 o   21.550   1.4380   22.640   2.1190   20.450   1.9430 2.189000 2.875000 
1 1 1   47   27    9 o   6.6210   1.9920   8.6630   3.2790   4.5790   2.2640 4.084000 3.984000 
1 1 1   47   27   10 o   29.410   1.1460   28.340   1.4150   30.480   1.8020 -2.141000 2.291000 
1 1 1   47   27   11 o   14.750   1.8850   13.510   2.8790   16.000   2.4330 -2.484000 3.769000 
1 1 1   47   27   12 o   12.540   1.7940   19.520   2.3600   5.5560   2.7010 13.96000 3.587000 
1 1 1   47   27   13 o   23.810   1.2700   24.030   1.8430   23.590   1.7480 0.4455000 2.540000 
1 1 1   47   27   14 o   11.290   2.2450   13.660   3.1490   8.9100   3.2000 4.754000 4.490000 
1 1 1   47   27   15 o   15.800   1.6630   15.470   2.4220   16.120   2.2810 -0.6514000 3.326000 
1 1 1   47   27   16 o   7.5130   2.1510   7.9860   3.1190   7.0400   2.9620 0.9460000 4.302000 
1 1 1   47   27   17 o   8.1570   2.2300   8.0690   3.1260   8.2460   3.1790 -0.1765000 4.459000 
1 1 1   47   27   18 o   8.4690   2.2080   7.4400   3.0080   9.4990   3.2350 -2.059000 4.417000 
1 1 1   47   27   19 o   16.760   1.5950   16.340   2.3410   17.170   2.1670 -0.8271000 3.190000 
1 1 1   47   27   20 o   16.480   1.5860   17.550   2.1280   15.410   2.3520 2.145000 3.171000 
1 1 1   47   27   21 o   23.610   1.1580   21.740   1.7250   25.490   1.5450 -3.744000 2.316000 
1 1 1   47   27   22 o   8.0020   2.1510   6.4820   2.8600   9.5220   3.2140 -3.040000 4.302000 
1 1 1   47   27   23 o   16.840   1.6940   18.990   1.9170   14.680   2.7950 4.304000 3.389000 
1 1 1   47   28    1 o   7.6130   2.1940   5.3660   2.5680   9.8600   3.5590 -4.494000 4.388000 
1 1 1   47   28    2 o   4.8340   1.6710   4.8430   2.3790   4.8240   2.3460 0.1913000E-01 3.342000 
1 1 1   47   28    3 o   21.000   1.8950   26.570   2.2890   15.420   3.0200 11.14000 3.789000 
1 1 1   47   28    4 o   19.620   1.8990   25.250   1.8630   13.990   3.3110 11.26000 3.799000 
1 1 1   47   28    5 o   22.500   1.2960   23.310   1.8960   21.680   1.7670 1.629000 2.591000 
1 1 1   47   28    6 o   24.320   1.2610   24.530   1.9210   24.120   1.6330 0.4084000 2.522000 
1 1 1   47   28    7 o   31.110   1.0310   25.830   1.4650   36.390   1.4500 -10.56000 2.061000 
1 1 1   47   28    8 o   7.7130   2.3080   5.7870   2.6780   9.6390   3.7590 -3.852000 4.615000 
1 1 1   47   28   10 o   22.300   1.3100   23.210   1.6990   21.390   1.9940 1.816000 2.620000 
1 1 1   47   28   11 o   22.280   1.3170   22.990   1.5590   21.570   2.1230 1.420000 2.634000 
1 1 1   47   28   12 o   10.070   2.4960   9.3460   3.5540   10.790   3.5060 -1.448000 4.992000 
1 1 1   47   28   13 o   20.550   1.2700   20.820   1.7870   20.270   1.8040 0.5561000 2.539000 
1 1 1   47   28   14 o   20.170   1.2960   21.580   1.6540   18.770   1.9970 2.805000 2.593000 
1 1 1   47   28   15 o   15.630   1.6960   16.230   2.2760   15.030   2.5150 1.204000 3.392000 
1 1 1   47   28   16 o   12.240   2.0180   9.8000   3.1600   14.670   2.5100 -4.871000 4.036000 
1 1 1   47   28   17 o   8.9670   2.1380   6.7530   2.8960   11.180   3.1460 -4.428000 4.277000 
1 1 1   47   28   18 o   10.730   2.1740   9.4360   3.1670   12.030   2.9800 -2.596000 4.349000 
1 1 1   47   28   19 o   15.250   1.8130   14.110   2.7310   16.400   2.3850 -2.295000 3.626000 
1 1 1   47   28   20 o   23.960   1.1050   22.970   1.6150   24.940   1.5100 -1.973000 2.210000 
1 1 1   47   28   21 o   25.430   1.0350   25.560   1.4980   25.300   1.4280 0.2583000 2.069000 
1 1 1   47   28   22 o   26.290   1.0270   25.090   1.4770   27.490   1.4280 -2.403000 2.054000 
1 1 1   47   29    1 o   7.0090   3.0920  ?   ?    7.0090   3.0920      ?      ? 
1 1 1   47   29    2 o   8.9620   2.2320   5.9760   2.8270   11.950   3.4540 -5.973000 4.464000 
1 1 1   47   29    3 o   16.920   2.1640   19.880   2.7000   13.950   3.3830 5.923000 4.328000 
1 1 1   47   29    4 o   12.430   2.6160   13.860   3.7970   11.000   3.6000 2.861000 5.233000 
1 1 1   47   29    5 o   12.540   2.1580   14.500   2.8560   10.580   3.2370 3.920000 4.317000 
1 1 1   47   29    6 o   13.760   1.9560   19.360   2.1090   8.1740   3.2950 11.18000 3.912000 
1 1 1   47   29    7 o   24.740   1.2130   25.700   1.6350   23.770   1.7910 1.929000 2.425000 
1 1 1   47   29    8 o   9.2190   2.3000   10.220   3.3260   8.2200   3.1770 1.997000 4.600000 
1 1 1   47   29    9 o   6.3940   1.9000   4.2670   2.1400   8.5210   3.1400 -4.255000 3.800000 
1 1 1   47   29   10 o   31.170   0.8893   30.780   1.3070   31.570   1.2060 -0.7845000 1.779000 
1 1 1   47   29   11 o   15.360   1.7170   14.730   2.5610   16.000   2.2880 -1.274000 3.434000 
1 1 1   47   29   12 o   14.760   1.8370   10.850   3.1300   18.660   1.9240 -7.805000 3.674000 
1 1 1   47   29   13 o   19.000   1.4330   19.070   1.9770   18.940   2.0760 0.1245000 2.867000 
1 1 1   47   29   14 o   9.4700   2.2480   9.6500   3.2190   9.2890   3.1390 0.3618000 4.496000 
1 1 1   47   29   15 o   17.540   1.4980   18.200   2.1020   16.880   2.1350 1.325000 2.996000 
1 1 1   47   29   16 o   19.190   1.3560   17.860   2.0460   20.520   1.7810 -2.662000 2.712000 
1 1 1   47   29   17 o   14.230   1.8510   12.670   2.8350   15.780   2.3820 -3.112000 3.703000 
1 1 1   47   29   18 o   6.2770   1.9530   7.3790   3.0180   5.1750   2.4790 2.204000 3.906000 
1 1 1   47   29   19 o   8.8660   2.2390   8.2130   3.1820   9.5190   3.1500 -1.306000 4.477000 
1 1 1   47   29   20 o   16.750   1.6150   18.430   2.0540   15.070   2.4930 3.368000 3.230000 
1 1 1   47   30    0 o   19.990   2.0100   19.990   2.0100   19.990   2.0100 0.000000 0.000000 
1 1 1   47   30    1 o   14.510   2.1600   15.070   3.1610   13.950   2.9450 1.124000 4.320000 
1 1 1   47   30    2 f   5.5860   2.6490  ?   ?    5.5860   2.6490      ?      ? 
1 1 1   47   30    3 o   6.3030   2.0630   5.4640   2.6570   7.1410   3.1560 -1.677000 4.125000 
1 1 1   47   30    4 o   9.6130   2.2650   8.1120   3.2470   11.110   3.1580 -3.002000 4.530000 
1 1 1   47   30    5 o   17.640   1.7630   21.820   1.8050   13.460   3.0280 8.365000 3.525000 
1 1 1   47   30    6 o   33.630   0.8485   33.510   1.2070   33.760   1.1930 -0.2539000 1.697000 
1 1 1   47   30    7 o   8.4190   2.2910   7.9610   3.2200   8.8770   3.2590 -0.9165000 4.582000 
1 1 1   47   30    8 o   20.770   1.3370   20.010   1.9550   21.520   1.8260 -1.516000 2.675000 
1 1 1   47   30    9 o   14.200   1.9790   14.440   2.7690   13.960   2.8260 0.4717000 3.957000 
1 1 1   47   30   10 o   35.220   0.8223   33.550   1.2250   36.890   1.0970 -3.343000 1.645000 
1 1 1   47   30   11 o   40.010   0.7358   40.690   1.0590   39.340   1.0210 1.343000 1.472000 
1 1 1   47   30   12 o   10.700   2.2170   10.720   3.1370   10.670   3.1350 0.5745000E-01 4.435000 
1 1 1   47   30   13 o   23.180   1.1320   22.160   1.7270   24.200   1.4630 -2.045000 2.263000 
1 1 1   47   30   14 o   9.5090   2.2790   9.1310   3.2410   9.8870   3.2050 -0.7556000 4.558000 
1 1 1   47   30   15 o   7.4860   2.1380   7.6570   3.0510   7.3150   2.9950 0.3419000 4.276000 
1 1 1   47   30   16 o   25.000   1.0310   24.820   1.4610   25.190   1.4540 -0.3751000 2.061000 
1 1 1   47   30   17 o   15.420   1.7040   16.140   2.2230   14.710   2.5820 1.426000 3.407000 
1 1 1   47   30   18 o   10.170   2.2010   11.300   3.0810   9.0510   3.1450 2.248000 4.403000 
1 1 1   47   31    0 o   26.460   1.6240   26.460   1.6240   26.460   1.6240 0.000000 0.000000 
1 1 1   47   31    1 o   8.7540   2.2540   10.100   3.2680   7.4070   3.1070 2.694000 4.509000 
1 1 1   47   31    2 o   8.3330   2.2310   9.3050   3.2480   7.3610   3.0590 1.945000 4.461000 
1 1 1   47   31    3 o   10.310   2.3130   9.5640   3.3050   11.050   3.2380 -1.483000 4.627000 
1 1 1   47   31    4 o   13.210   2.0560   13.310   2.8930   13.110   2.9240 0.2017000 4.113000 
1 1 1   47   31    5 o   19.440   1.5200   15.460   2.5580   23.420   1.6430 -7.960000 3.040000 
1 1 1   47   31    6 o   19.020   1.5060   19.890   2.0630   18.150   2.1950 1.738000 3.012000 
1 1 1   47   31    7 o   16.160   1.7050   17.200   2.2350   15.130   2.5760 2.064000 3.410000 
1 1 1   47   31    8 o   10.870   2.2350   13.080   3.0930   8.6610   3.2280 4.416000 4.471000 
1 1 1   47   31    9 o   28.150   0.9960   28.450   1.3890   27.840   1.4280 0.6059000 1.992000 
1 1 1   47   31   10 o   20.020   1.4050   18.850   2.1810   21.180   1.7720 -2.326000 2.810000 
1 1 1   47   31   11 o   35.150   0.8140   34.360   1.1900   35.950   1.1110 -1.597000 1.628000 
1 1 1   47   31   12 o   32.340   0.8750   31.250   1.3060   33.430   1.1650 -2.181000 1.750000 
1 1 1   47   31   13 o   23.120   1.2210   23.950   1.7670   22.280   1.6850 1.674000 2.442000 
1 1 1   47   31   14 o   7.2180   2.1450   6.9340   3.0540   7.5020   3.0130 -0.5673000 4.290000 
1 1 1   47   31   15 o   13.320   2.0910   12.810   3.2940   13.820   2.5760 -1.008000 4.182000 
1 1 1   47   31   16 o   20.320   1.4840   19.370   2.4260   21.270   1.7090 -1.900000 2.968000 
1 1 1   47   32    0 o   20.400   2.9310   20.400   2.9310   20.400   2.9310 0.000000 0.000000 
1 1 1   47   32    1 o   16.690   2.2930   16.170   3.7000   17.210   2.7080 -1.035000 4.585000 
1 1 1   47   32    2 o   8.9230   2.4880   8.1320   3.5620   9.7140   3.4760 -1.582000 4.977000 
1 1 1   47   32    3 o   10.860   2.5970   11.970   3.8260   9.7590   3.5130 2.208000 5.194000 
1 1 1   47   32    4 o   7.5670   2.3540   8.1060   3.4920   7.0280   3.1590 1.078000 4.709000 
1 1 1   47   32    5 o   8.4930   2.5120   10.140   3.9300   6.8440   3.1320 3.299000 5.025000 
1 1 1   47   32    6 o   21.430   1.6110   21.740   2.4350   21.120   2.1100 0.6184000 3.222000 
1 1 1   47   32    7 o   11.860   2.6320   12.820   3.8690   10.900   3.5680 1.924000 5.263000 
1 1 1   47   32    8 o   7.3830   2.2610   6.5530   3.0810   8.2130   3.3090 -1.660000 4.521000 
1 1 1   47   32    9 o   33.960   1.6330   32.990   2.9550   34.940   1.3920 -1.946000 3.266000 
1 1 1   47   32   10 o   21.470   2.2980   19.240   4.1790   23.700   1.9150 -4.456000 4.597000 
1 1 1   47   32   11 o   21.690   2.3390   21.910   4.1890   21.470   2.0820 0.4449000 4.678000 
1 1 1   47   32   12 o   26.530   1.7000   25.910   2.9490   27.150   1.6940 -1.236000 3.401000 
1 1 1   47   32   13 o   11.280   2.7960   9.9550   4.3800   12.610   3.4780 -2.658000 5.592000 
1 1 1   47   33    2 o   17.720   4.3550  ?   ?    17.720   4.3550      ?      ? 
1 1 1   47   33    3 o   23.620   2.9970  ?   ?    23.620   2.9970      ?      ? 
1 1 1   47   33    4 o   16.890   4.1170  ?   ?    16.890   4.1170      ?      ? 
1 1 1   47   33    5 o   16.850   4.4660  ?   ?    16.850   4.4660      ?      ? 
1 1 1   47   33    6 o   11.970   4.2660  ?   ?    11.970   4.2660      ?      ? 
1 1 1   47   33    7 o   8.2350   3.7620  ?   ?    8.2350   3.7620      ?      ? 
1 1 1   47   33    8 o   8.8710   3.9600  ?   ?    8.8710   3.9600      ?      ? 
1 1 1   47   33    9 o   17.010   4.0110  ?   ?    17.010   4.0110      ?      ? 
1 1 1   48    0    0 o   74.700   1.1650   74.700   1.1650   74.700   1.1650 0.000000 0.000000 
1 1 1   48    0    1 o   45.100   1.0790   45.100   1.0790   45.100   1.0790 0.000000 0.000000 
1 1 1   48    0    2 o  105.100   0.8734  105.100   0.8734  105.100   0.8734 0.000000 0.000000 
1 1 1   48    0    3 o   8.6140   3.3880   8.6140   3.3880   8.6140   3.3880 0.000000 0.000000 
1 1 1   48    0    4 o   7.7330   3.2560   7.7330   3.2560   7.7330   3.2560 0.000000 0.000000 
1 1 1   48    0    5 o   24.470   1.7980   24.470   1.7980   24.470   1.7980 0.000000 0.000000 
1 1 1   48    0    6 o   43.080   1.0740   43.080   1.0740   43.080   1.0740 0.000000 0.000000 
1 1 1   48    0    7 o   14.010   3.0660   14.010   3.0660   14.010   3.0660 0.000000 0.000000 
1 1 1   48    0    8 o   47.360   0.9864   47.360   0.9864   47.360   0.9864 0.000000 0.000000 
1 1 1   48    0    9 o   45.600   1.0190   45.600   1.0190   45.600   1.0190 0.000000 0.000000 
1 1 1   48    0   10 o   64.340   0.8450   64.340   0.8450   64.340   0.8450 0.000000 0.000000 
1 1 1   48    0   11 o   60.250   0.8846   60.250   0.8846   60.250   0.8846 0.000000 0.000000 
1 1 1   48    0   12 o   59.760   0.8673   59.760   0.8673   59.760   0.8673 0.000000 0.000000 
1 1 1   48    0   13 o   41.730   1.0690   41.730   1.0690   41.730   1.0690 0.000000 0.000000 
1 1 1   48    0   14 o   7.3760   3.1190   7.3760   3.1190   7.3760   3.1190 0.000000 0.000000 
1 1 1   48    0   15 o   11.860   3.2290   11.860   3.2290   11.860   3.2290 0.000000 0.000000 
1 1 1   48    0   16 o   9.1610   3.3220   9.1610   3.3220   9.1610   3.3220 0.000000 0.000000 
1 1 1   48    0   17 o   15.270   2.6260   15.270   2.6260   15.270   2.6260 0.000000 0.000000 
1 1 1   48    0   18 o   5.3850   2.5660   5.3850   2.5660   5.3850   2.5660 0.000000 0.000000 
1 1 1   48    0   19 o   63.250   0.7823   63.250   0.7823   63.250   0.7823 0.000000 0.000000 
1 1 1   48    0   20 o   29.890   1.3650   29.890   1.3650   29.890   1.3650 0.000000 0.000000 
1 1 1   48    0   21 f   42.100   0.9883   42.100   0.9883   42.100   0.9883 0.000000 0.000000 
1 1 1   48    0   22 o   28.940   1.3310   28.940   1.3310   28.940   1.3310 0.000000 0.000000 
1 1 1   48    0   23 o   7.4820   3.0680   7.4820   3.0680   7.4820   3.0680 0.000000 0.000000 
1 1 1   48    0   24 o   43.350   1.1180   43.350   1.1180   43.350   1.1180 0.000000 0.000000 
1 1 1   48    0   25 o   7.8310   3.4110   7.8310   3.4110   7.8310   3.4110 0.000000 0.000000 
1 1 1   48    0   26 o   38.520   1.0540   38.520   1.0540   38.520   1.0540 0.000000 0.000000 
1 1 1   48    0   27 o   15.260   2.5760   15.260   2.5760   15.260   2.5760 0.000000 0.000000 
1 1 1   48    0   28 o   25.080   1.5630   25.080   1.5630   25.080   1.5630 0.000000 0.000000 
1 1 1   48    0   29 o   5.4660   2.6150   5.4660   2.6150   5.4660   2.6150 0.000000 0.000000 
1 1 1   48    0   30 o   18.710   2.1970   18.710   2.1970   18.710   2.1970 0.000000 0.000000 
1 1 1   48    0   31 o   9.3520   3.3040   9.3520   3.3040   9.3520   3.3040 0.000000 0.000000 
1 1 1   48    0   32 o   18.000   2.2160   18.000   2.2160   18.000   2.2160 0.000000 0.000000 
1 1 1   48    0   33 o   14.600   2.8580   14.600   2.8580   14.600   2.8580 0.000000 0.000000 
1 1 1   48    0   34 o   9.2350   3.3060   9.2350   3.3060   9.2350   3.3060 0.000000 0.000000 
1 1 1   48    0   35 o   7.6230   3.1060   7.6230   3.1060   7.6230   3.1060 0.000000 0.000000 
1 1 1   48    0   36 o   5.9840   2.7390   5.9840   2.7390   5.9840   2.7390 0.000000 0.000000 
1 1 1   48    1    0 o   71.600   0.8314   71.600   0.8314   71.600   0.8314 0.000000 0.000000 
1 1 1   48    1    1 o   37.290   0.8769   37.670   1.2470   36.910   1.2330 0.7589000 1.754000 
1 1 1   48    1    2 o   86.110   0.5945   85.560   0.8423   86.650   0.8392 -1.093000 1.189000 
1 1 1   48    1    3 o   12.840   2.3790   12.880   3.3070   12.800   3.4200 0.7312000E-01 4.757000 
1 1 1   48    1    4 o   29.240   1.0810   29.020   1.5450   29.460   1.5130 -0.4384000 2.162000 
1 1 1   48    1    5 o   47.550   0.7232   48.190   1.0170   46.910   1.0290 1.281000 1.446000 
1 1 1   48    1    6 o   51.100   0.6759   50.220   0.9671   51.970   0.9445 -1.749000 1.352000 
1 1 1   48    1    7 o   29.630   1.0400   28.680   1.5210   30.590   1.4190 -1.912000 2.080000 
1 1 1   48    1    8 o   65.050   0.6007   64.660   0.8431   65.430   0.8560 -0.7691000 1.201000 
1 1 1   48    1    9 o   57.250   0.6295   57.070   0.8947   57.420   0.8859 -0.3461000 1.259000 
1 1 1   48    1   10 o   75.070   0.5762   75.300   0.8170   74.840   0.8127 0.4653000 1.152000 
1 1 1   48    1   11 o   47.000   0.7215   47.090   1.0260   46.910   1.0150 0.1771000 1.443000 
1 1 1   48    1   12 o   55.450   0.6342   55.240   0.9023   55.650   0.8913 -0.4110000 1.268000 
1 1 1   48    1   13 o   51.050   0.6581   50.760   0.9335   51.340   0.9277 -0.5848000 1.316000 
1 1 1   48    1   14 o   11.680   2.2970   10.580   3.3550   12.780   3.1370 -2.196000 4.594000 
1 1 1   48    1   15 o   23.410   1.2230   22.760   1.7720   24.060   1.6860 -1.307000 2.446000 
1 1 1   48    1   16 o   16.930   1.7550   20.160   1.8790   13.700   2.9640 6.455000 3.509000 
1 1 1   48    1   17 o   14.620   1.9480   15.270   2.6520   13.960   2.8550 1.307000 3.896000 
1 1 1   48    1   18 o   20.230   1.3900   19.790   2.0090   20.660   1.9210 -0.8756000 2.780000 
1 1 1   48    1   19 o   43.130   0.7228   42.950   0.9593   43.300   1.0810 -0.3527000 1.446000 
1 1 1   48    1   20 o   32.060   0.9055   31.940   1.2800   32.180   1.2810 -0.2421000 1.811000 
1 1 1   48    1   21 o   41.720   0.7054   42.410   0.9790   41.040   1.0160 1.366000 1.411000 
1 1 1   48    1   22 o   27.260   0.9970   27.920   1.3790   26.600   1.4400 1.326000 1.994000 
1 1 1   48    1   23 o   26.460   1.0400   26.500   1.4980   26.410   1.4430 0.9892000E-01 2.080000 
1 1 1   48    1   24 o   51.210   0.8654   47.540   1.4210   54.890   0.9880 -7.350000 1.731000 
1 1 1   48    1   25 o   11.680   2.0830   15.370   2.5260   7.9920   3.3140 7.383000 4.167000 
1 1 1   48    1   26 o   25.120   1.0790   26.030   1.4750   24.200   1.5750 1.835000 2.157000 
1 1 1   48    1   27 f   11.350   2.2080   12.740   2.9910   9.9580   3.2490 2.782000 4.416000 
1 1 1   48    1   28 o   16.750   1.6690   16.710   2.4010   16.780   2.3180 -0.7026000E-01 3.337000 
1 1 1   48    1   29 o   6.6300   2.0950   6.9570   3.0440   6.3030   2.8800 0.6534000 4.191000 
1 1 1   48    1   30 o   24.630   1.2910   27.310   1.5330   21.940   2.0770 5.369000 2.581000 
1 1 1   48    1   31 o   12.480   2.1180   9.6090   3.3000   15.350   2.6570 -5.738000 4.237000 
1 1 1   48    1   32 o   7.2080   2.1530   6.6940   2.9370   7.7220   3.1500 -1.028000 4.307000 
1 1 1   48    1   33 o   15.060   1.9530   16.270   2.5260   13.840   2.9790 2.433000 3.905000 
1 1 1   48    1   34 o   8.1550   2.1870   6.3450   2.8450   9.9650   3.3230 -3.620000 4.374000 
1 1 1   48    1   35 o   7.7190   2.1850   8.5170   3.1970   6.9220   2.9790 1.595000 4.370000 
1 1 1   48    1   36 o   6.7490   2.0610   5.7850   2.6790   7.7130   3.1330 -1.927000 4.122000 
1 1 1   48    2    0 o   87.610   0.8222   87.610   0.8222   87.610   0.8222 0.000000 0.000000 
1 1 1   48    2    1 o   12.370   2.3180   14.580   3.0920   10.160   3.4530 4.424000 4.635000 
1 1 1   48    2    2 o   49.300   0.7232   49.460   1.0220   49.130   1.0240 0.3329000 1.446000 
1 1 1   48    2    3 o   37.720   0.8758   38.700   1.1850   36.740   1.2900 1.954000 1.752000 
1 1 1   48    2    4 o   19.470   1.6160   18.120   2.4660   20.830   2.0900 -2.708000 3.233000 
1 1 1   48    2    5 o   37.030   0.8765   36.680   1.2610   37.380   1.2180 -0.6991000 1.753000 
1 1 1   48    2    6 o   32.170   0.9640   32.600   1.3570   31.740   1.3700 0.8582000 1.928000 
1 1 1   48    2    7 o   9.1350   2.3880  10.0000   3.4490   8.2700   3.3040 1.731000 4.776000 
1 1 1   48    2    8 o   61.820   0.6125   61.550   0.8621   62.100   0.8702 -0.5461000 1.225000 
1 1 1   48    2    9 o   50.330   0.6785   50.140   0.9640   50.530   0.9552 -0.3855000 1.357000 
1 1 1   48    2   10 o   85.940   0.5785   85.530   0.8168   86.350   0.8195 -0.8248000 1.157000 
1 1 1   48    2   11 o   29.980   1.0410   31.160   1.4370   28.800   1.5070 2.358000 2.082000 
1 1 1   48    2   12 f   43.680   0.7243   42.750   1.0330   44.610   1.0150 -1.851000 1.449000 
1 1 1   48    2   13 o   52.520   0.6364   52.480   0.8970   52.570   0.9029 -0.8580000E-01 1.273000 
1 1 1   48    2   14 o   11.940   2.2630   13.610   3.0320   10.260   3.3590 3.346000 4.525000 
1 1 1   48    2   15 o   19.230   1.5080   19.830   2.0480   18.640   2.2130 1.185000 3.016000 
1 1 1   48    2   16 o   18.050   1.5380   18.260   2.0990   17.850   2.2470 0.4124000 3.075000 
1 1 1   48    2   17 f   21.780   1.2820   22.200   1.8090   21.360   1.8180 0.8341000 2.565000 
1 1 1   48    2   18 o   21.310   1.3200   21.340   1.8670   21.280   1.8650 0.5567000E-01 2.639000 
1 1 1   48    2   19 o   20.730   1.2620   20.970   1.7920   20.490   1.7780 0.4764000 2.524000 
1 1 1   48    2   20 o   25.910   1.1060   24.950   1.6240   26.860   1.5020 -1.908000 2.211000 
1 1 1   48    2   21 o   37.280   0.7701   37.570   1.0820   36.990   1.0960 0.5829000 1.540000 
1 1 1   48    2   22 o   31.850   0.8680   32.030   1.2300   31.680   1.2250 0.3539000 1.736000 
1 1 1   48    2   23 o   38.080   0.7507   37.770   1.0630   38.390   1.0610 -0.6225000 1.501000 
1 1 1   48    2   24 o   47.520   0.8238   43.050   1.1200   51.980   1.2080 -8.934000 1.648000 
1 1 1   48    2   25 o   16.920   1.7270   15.700   2.4160   18.140   2.4680 -2.433000 3.453000 
1 1 1   48    2   26 o   21.810   1.2470   21.670   1.7570   21.950   1.7690 -0.2869000 2.493000 
1 1 1   48    2   27 o   9.4960   2.2890   8.6420   3.2280   10.350   3.2460 -1.709000 4.578000 
1 1 1   48    2   28 o   9.3250   2.1910   7.1220   3.0350   11.530   3.1610 -4.405000 4.382000 
1 1 1   48    2   29 o   9.3790   2.3870   9.1630   3.3600   9.5960   3.3910 -0.4327000 4.773000 
1 1 1   48    2   30 o   36.580   0.8850   36.700   1.1770   36.460   1.3220 0.2394000 1.770000 
1 1 1   48    2   31 o   18.000   1.5860   17.300   2.2790   18.700   2.2060 -1.398000 3.172000 
1 1 1   48    2   32 o   12.620   2.1930   12.450   3.0920   12.800   3.1100 -0.3498000 4.385000 
1 1 1   48    2   33 o   13.990   2.0590   14.430   2.8670   13.550   2.9550 0.8778000 4.117000 
1 1 1   48    2   34 o   7.7650   2.2280   7.6830   3.1250   7.8460   3.1760 -0.1625000 4.455000 
1 1 1   48    2   35 o   9.6800   2.2710   8.4470   3.1850   10.910   3.2390 -2.466000 4.542000 
1 1 1   48    2   36 o   9.3540   2.1790   11.440   3.1120   7.2700   3.0490 4.169000 4.357000 
1 1 1   48    3    0 o   55.750   0.9075   55.750   0.9075   55.750   0.9075 0.000000 0.000000 
1 1 1   48    3    1 o   27.780   1.1160   27.710   1.5820   27.860   1.5730 -0.1532000 2.231000 
1 1 1   48    3    2 o   23.140   1.3790   23.620   1.9090   22.660   1.9910 0.9587000 2.758000 
1 1 1   48    3    3 o   71.390   0.6026   71.230   0.8392   71.550   0.8649 -0.3176000 1.205000 
1 1 1   48    3    4 o   29.830   1.0800   29.210   1.5600   30.460   1.4930 -1.251000 2.160000 
1 1 1   48    3    5 o   10.640   2.3170   13.360   3.2720   7.9150   3.2820 5.444000 4.634000 
1 1 1   48    3    6 o   25.400   1.2060   25.400   1.7130   25.390   1.6970 0.1744000E-01 2.411000 
1 1 1   48    3    7 o   49.170   0.6955   48.870   0.9912   49.470   0.9759 -0.5987000 1.391000 
1 1 1   48    3    8 o   25.160   1.1990   25.880   1.6390   24.440   1.7510 1.439000 2.398000 
1 1 1   48    3    9 o   35.100   0.8894   35.410   1.2450   34.790   1.2700 0.6206000 1.779000 
1 1 1   48    3   10 o   64.730   0.5968   64.110   0.8475   65.360   0.8407 -1.254000 1.194000 
1 1 1   48    3   11 o   24.040   1.2780   22.770   1.9250   25.300   1.6820 -2.535000 2.556000 
1 1 1   48    3   12 o   50.620   0.6634   50.910   0.9305   50.320   0.9457 0.5954000 1.327000 
1 1 1   48    3   13 o   23.010   1.2510   22.920   1.7820   23.100   1.7560 -0.1851000 2.502000 
1 1 1   48    3   14 o   27.620   1.0750   26.610   1.5840   28.630   1.4550 -2.014000 2.151000 
1 1 1   48    3   15 o   34.090   0.8836   33.950   1.2480   34.240   1.2520 -0.2875000 1.767000 
1 1 1   48    3   16 o   11.950   2.2320   10.280   3.3140   13.620   2.9910 -3.338000 4.464000 
1 1 1   48    3   17 o   17.780   1.5630   18.650   2.1050   16.920   2.3120 1.729000 3.127000 
1 1 1   48    3   18 o   5.0100   1.7150   5.7070   2.6710   4.3130   2.1530 1.395000 3.431000 
1 1 1   48    3   19 o   25.870   1.0510   25.670   1.5570   26.060   1.4130 -0.3929000 2.103000 
1 1 1   48    3   20 o   6.6320   2.0780   6.7020   2.9710   6.5620   2.9070 0.1403000 4.156000 
1 1 1   48    3   21 o   36.090   0.7900   37.620   1.0930   34.560   1.1410 3.062000 1.580000 
1 1 1   48    3   22 o   15.310   1.8280   12.880   2.9820   17.730   2.1150 -4.848000 3.656000 
1 1 1   48    3   23 o   36.410   0.7726   36.480   1.0870   36.330   1.0980 0.1505000 1.545000 
1 1 1   48    3   24 o   14.800   2.4510   15.910   2.7920   13.700   4.0300 2.212000 4.903000 
1 1 1   48    3   25 o   6.4910   2.0520   7.2240   3.1100   5.7590   2.6790 1.464000 4.104000 
1 1 1   48    3   26 o   13.530   2.0170   12.720   2.9800   14.350   2.7190 -1.636000 4.034000 
1 1 1   48    3   27 o   25.420   1.0990   24.830   1.5830   26.010   1.5240 -1.177000 2.198000 
1 1 1   48    3   28 f   36.550   0.7985   37.180   1.1160   35.920   1.1430 1.253000 1.597000 
1 1 1   48    3   29 o   18.470   1.6040   18.960   2.1910   17.980   2.3430 0.9802000 3.208000 
1 1 1   48    3   30 o   20.050   1.7440   18.850   2.7450   21.250   2.1530 -2.397000 3.488000 
1 1 1   48    3   31 o   14.720   1.9790   14.410   2.8200   15.040   2.7780 -0.6251000 3.959000 
1 1 1   48    3   32 o   11.060   2.2840   9.6770   3.3010   12.450   3.1570 -2.771000 4.568000 
1 1 1   48    3   33 o   14.680   1.9970   12.350   3.1930   17.010   2.4000 -4.665000 3.995000 
1 1 1   48    3   34 o   7.6560   2.1570   6.1040   2.7890   9.2080   3.2910 -3.103000 4.314000 
1 1 1   48    3   35 o   9.7080   2.2060   11.690   3.1270   7.7300   3.1130 3.955000 4.413000 
1 1 1   48    3   36 o   10.390   2.2970   10.900   3.2010   9.8910   3.2950 1.006000 4.594000 
1 1 1   48    4    0 o   56.490   0.9208   56.490   0.9208   56.490   0.9208 0.000000 0.000000 
1 1 1   48    4    1 o   20.050   1.5630   21.440   2.0730   18.670   2.3390 2.766000 3.125000 
1 1 1   48    4    2 o   24.950   1.2280   25.010   1.7310   24.880   1.7430 0.1302000 2.457000 
1 1 1   48    4    3 o   69.710   0.6050   70.150   0.8455   69.270   0.8655 0.8836000 1.210000 
1 1 1   48    4    4 o   21.510   1.5020   22.770   1.9990   20.240   2.2430 2.529000 3.004000 
1 1 1   48    4    5 o   16.460   1.9190   15.670   2.8180   17.250   2.6040 -1.573000 3.837000 
1 1 1   48    4    6 o   38.930   0.8426   38.380   1.2150   39.470   1.1670 -1.096000 1.685000 
1 1 1   48    4    7 o   51.080   0.6871   50.780   0.9822   51.390   0.9610 -0.6125000 1.374000 
1 1 1   48    4    8 o   15.050   2.0590   16.570   2.6410   13.520   3.1610 3.049000 4.119000 
1 1 1   48    4    9 o   36.790   0.8579   36.900   1.2080   36.680   1.2180 0.2120000 1.716000 
1 1 1   48    4   10 o   50.460   0.6730   49.730   0.9649   51.190   0.9384 -1.456000 1.346000 
1 1 1   48    4   11 o   31.210   0.9759   31.680   1.3650   30.750   1.3950 0.9330000 1.952000 
1 1 1   48    4   12 o   51.810   0.6555   52.570   0.9346   51.060   0.9194 1.510000 1.311000 
1 1 1   48    4   13 o   6.7760   2.0970   7.4120   3.1100   6.1410   2.8130 1.271000 4.194000 
1 1 1   48    4   14 f   9.4650   2.2910   7.7690   3.1650   11.160   3.3140 -3.393000 4.583000 
1 1 1   48    4   15 o   46.200   0.6967   46.420   0.9724   45.980   0.9981 0.4357000 1.393000 
1 1 1   48    4   16 o   38.820   0.7768   40.200   1.0770   37.430   1.1200 2.769000 1.554000 
1 1 1   48    4   17 o   29.660   0.9580   30.680   1.3030   28.640   1.4050 2.047000 1.916000 
1 1 1   48    4   18 o   28.330   0.9859   28.920   1.3300   27.730   1.4550 1.193000 1.972000 
1 1 1   48    4   19 o   34.390   0.8247   35.080   1.1970   33.710   1.1350 1.364000 1.649000 
1 1 1   48    4   20 o   12.210   2.1650   14.210   2.8270   10.200   3.2810 4.009000 4.330000 
1 1 1   48    4   21 o   34.200   0.8244   34.040   1.1870   34.370   1.1440 -0.3361000 1.649000 
1 1 1   48    4   22 o   8.1480   2.1520   6.4230   2.8590   9.8740   3.2170 -3.451000 4.304000 
1 1 1   48    4   23 o   31.480   0.8834   31.770   1.2220   31.190   1.2760 0.5788000 1.767000 
1 1 1   48    4   24 o   14.930   1.8870   15.780   2.4130   14.080   2.9020 1.706000 3.774000 
1 1 1   48    4   25 o   7.6020   2.1750   8.1190   3.1460   7.0850   3.0060 1.034000 4.351000 
1 1 1   48    4   26 o   7.4810   2.1660   7.8890   3.1300   7.0730   2.9940 0.8154000 4.331000 
1 1 1   48    4   27 o   8.0680   2.1820   6.4720   2.8780   9.6630   3.2810 -3.191000 4.364000 
1 1 1   48    4   28 o   44.340   0.6992   44.220   0.9732   44.470   1.0040 -0.2494000 1.398000 
1 1 1   48    4   29 o   22.720   1.3650   23.040   1.7510   22.400   2.0930 0.6452000 2.729000 
1 1 1   48    4   30 o   27.890   1.2350   25.150   1.9430   30.630   1.5250 -5.479000 2.470000 
1 1 1   48    4   31 o   12.350   2.3650   12.740   3.4330   11.960   3.2550 0.7825000 4.731000 
1 1 1   48    4   32 o   13.670   2.0940   12.360   3.1630   14.980   2.7440 -2.625000 4.187000 
1 1 1   48    4   33 o   9.3410   2.3510   9.4030   3.3310   9.2790   3.3190 0.1248000 4.702000 
1 1 1   48    4   34 f   8.3340   2.2650   7.7190   3.1290   8.9500   3.2760 -1.231000 4.530000 
1 1 1   48    4   35 o   9.3280   2.2910   8.3450   3.1950   10.310   3.2840 -1.965000 4.582000 
1 1 1   48    4   36 f   7.1660   2.1200   8.2040   3.1890   6.1280   2.7940 2.076000 4.240000 
1 1 1   48    5    0 o   32.380   1.3850   32.380   1.3850   32.380   1.3850 0.000000 0.000000 
1 1 1   48    5    1 o   21.610   1.4420   21.840   2.0540   21.380   2.0240 0.4615000 2.884000 
1 1 1   48    5    2 o   28.250   1.1010   27.520   1.5930   28.970   1.5220 -1.449000 2.203000 
1 1 1   48    5    3 o   50.740   0.8068   48.730   1.1730   52.750   1.1080 -4.019000 1.614000 
1 1 1   48    5    4 o   38.070   0.8853   38.660   1.2430   37.480   1.2610 1.180000 1.771000 
1 1 1   48    5    5 o   52.100   0.6868   51.080   0.9715   53.120   0.9709 -2.036000 1.374000 
1 1 1   48    5    6 o   38.880   0.8444   39.090   1.2010   38.670   1.1870 0.4238000 1.689000 
1 1 1   48    5    7 f   53.480   0.6639   51.930   0.9422   55.040   0.9356 -3.120000 1.328000 
1 1 1   48    5    8 o   39.440   0.8206   39.520   1.1680   39.350   1.1530 0.1698000 1.641000 
1 1 1   48    5    9 o   54.660   0.6420   53.870   0.9034   55.460   0.9123 -1.591000 1.284000 
1 1 1   48    5   10 o   55.970   0.6353   57.530   0.8878   54.410   0.9089 3.115000 1.271000 
1 1 1   48    5   11 o   40.520   0.7661   40.120   1.1040   40.920   1.0630 -0.7953000 1.532000 
1 1 1   48    5   12 o   39.990   0.7815   40.750   1.1000   39.230   1.1100 1.521000 1.563000 
1 1 1   48    5   13 o   9.7360   2.2900   11.570   3.2710   7.9020   3.2040 3.668000 4.579000 
1 1 1   48    5   14 o   13.000   2.1660   14.240   2.8400   11.760   3.2710 2.480000 4.332000 
1 1 1   48    5   15 o   37.660   0.8160   38.360   1.1310   36.950   1.1770 1.405000 1.632000 
1 1 1   48    5   16 o   21.230   1.3380   20.150   1.9970   22.300   1.7810 -2.143000 2.676000 
1 1 1   48    5   17 o   36.480   0.8068   36.480   1.1280   36.490   1.1540 -0.1132000E-01 1.614000 
1 1 1   48    5   18 o   44.810   0.7297   45.900   0.9292   43.730   1.1250 2.174000 1.459000 
1 1 1   48    5   19 o   28.920   0.9520   29.110   1.3460   28.730   1.3470 0.3745000 1.904000 
1 1 1   48    5   20 o   14.810   1.9200   13.510   2.8920   16.120   2.5260 -2.615000 3.840000 
1 1 1   48    5   21 o   20.690   1.3310   20.800   1.8740   20.580   1.8900 0.2245000 2.662000 
1 1 1   48    5   22 o   6.9720   2.0090   8.9620   3.2120   4.9820   2.4140 3.980000 4.018000 
1 1 1   48    5   23 o   25.540   1.1030   26.050   1.5000   25.040   1.6180 1.006000 2.206000 
1 1 1   48    5   24 o   8.9110   2.3740   9.4840   3.3610   8.3370   3.3540 1.147000 4.748000 
1 1 1   48    5   25 o   6.8290   2.0830   6.7140   2.9160   6.9440   2.9760 -0.2306000 4.166000 
1 1 1   48    5   26 o   7.9330   2.2050   7.7310   3.1000   8.1340   3.1350 -0.4034000 4.409000 
1 1 1   48    5   27 o   11.200   2.2190   12.780   2.9630   9.6150   3.3030 3.164000 4.437000 
1 1 1   48    5   28 o   24.160   1.1770   24.500   1.6200   23.820   1.7070 0.6839000 2.353000 
1 1 1   48    5   29 o   15.340   1.9250   14.230   2.8470   16.450   2.5910 -2.217000 3.850000 
1 1 1   48    5   30 o   39.540   0.7922   40.900   1.1030   38.180   1.1370 2.723000 1.584000 
1 1 1   48    5   31 o   10.750   2.3280   9.5950   3.3490   11.900   3.2360 -2.300000 4.657000 
1 1 1   48    5   32 o   16.520   1.7590   16.290   2.5410   16.750   2.4320 -0.4625000 3.517000 
1 1 1   48    5   33 o   10.680   2.2190   8.1160   3.2490   13.240   3.0230 -5.125000 4.438000 
1 1 1   48    5   34 o   9.4950   2.2430   7.7650   3.1230   11.220   3.2190 -3.459000 4.485000 
1 1 1   48    5   35 o   12.640   2.1080   11.070   3.1720   14.200   2.7770 -3.128000 4.216000 
1 1 1   48    5   36 o   6.5030   2.0300   5.7000   2.6570   7.3060   3.0690 -1.605000 4.059000 
1 1 1   48    6    0 o   11.000   3.4740   11.000   3.4740   11.000   3.4740 0.000000 0.000000 
1 1 1   48    6    1 o   29.900   1.2230   28.440   1.7660   31.360   1.6930 -2.922000 2.446000 
1 1 1   48    6    2 o   73.210   0.5940   72.790   0.8372   73.640   0.8430 -0.8482000 1.188000 
1 1 1   48    6    3 o   30.360   1.0410   29.340   1.5280   31.390   1.4150 -2.058000 2.083000 
1 1 1   48    6    4 o   25.700   1.2010   24.960   1.7430   26.440   1.6530 -1.483000 2.402000 
1 1 1   48    6    5 o   74.860   0.5846   75.010   0.8312   74.710   0.8223 0.2987000 1.169000 
1 1 1   48    6    6 o   47.010   0.7195   46.750   1.0450   47.280   0.9891 -0.5304000 1.439000 
1 1 1   48    6    7 f   48.910   0.6891   48.920   0.9788   48.910   0.9702 0.9914000E-02 1.378000 
1 1 1   48    6    8 o   54.600   0.6448   54.670   0.9308   54.520   0.8924 0.1485000 1.290000 
1 1 1   48    6    9 o   58.250   0.6099   58.480   0.8593   58.020   0.8657 0.4657000 1.220000 
1 1 1   48    6   10 o   50.810   0.6646   51.690   0.9386   49.920   0.9412 1.771000 1.329000 
1 1 1   48    6   11 o   54.310   0.6358   54.520   0.9139   54.100   0.8842 0.4175000 1.272000 
1 1 1   48    6   12 o   41.890   0.7407   41.860   1.0390   41.910   1.0560 -0.4641000E-01 1.481000 
1 1 1   48    6   13 o   21.640   1.3640   20.610   2.0120   22.670   1.8410 -2.057000 2.727000 
1 1 1   48    6   14 o   16.660   1.8170   14.070   2.9460   19.240   2.1270 -5.173000 3.634000 
1 1 1   48    6   15 o   35.700   0.8276   35.070   1.1990   36.340   1.1410 -1.270000 1.655000 
1 1 1   48    6   16 o   14.580   1.9630   14.750   2.7330   14.410   2.8180 0.3469000 3.925000 
1 1 1   48    6   17 o   6.1750   2.0160   6.0820   2.7830   6.2680   2.9170 -0.1858000 4.032000 
1 1 1   48    6   18 o   42.280   0.9276   45.850   1.0990   38.720   1.4950 7.125000 1.855000 
1 1 1   48    6   19 o   5.8200   1.8990   6.5090   2.8870   5.1300   2.4680 1.380000 3.798000 
1 1 1   48    6   20 o   32.010   0.8903   32.270   1.2170   31.750   1.3000 0.5243000 1.781000 
1 1 1   48    6   21 o   8.2330   2.2570   8.5290   3.1930   7.9380   3.1900 0.5919000 4.514000 
1 1 1   48    6   22 o   20.590   1.2920   19.200   1.9080   21.990   1.7420 -2.784000 2.583000 
1 1 1   48    6   23 o   14.070   2.2000   11.860   3.3460   16.270   2.8570 -4.406000 4.399000 
1 1 1   48    6   24 o   7.5680   2.2390   6.3180   2.9280   8.8180   3.3880 -2.500000 4.477000 
1 1 1   48    6   25 o   10.450   2.1950   8.6730   3.1670   12.230   3.0410 -3.558000 4.391000 
1 1 1   48    6   26 o   8.4520   2.2380   9.1180   3.2360   7.7850   3.0930 1.333000 4.477000 
1 1 1   48    6   27 o   26.170   1.0660   26.960   1.4550   25.380   1.5590 1.579000 2.132000 
1 1 1   48    6   28 o   23.340   1.2490   23.600   1.7650   23.090   1.7670 0.5060000 2.498000 
1 1 1   48    6   29 o   16.540   1.8220   17.150   2.4170   15.920   2.7280 1.232000 3.644000 
1 1 1   48    6   30 o   38.830   0.7882   39.830   1.0990   37.830   1.1300 1.998000 1.576000 
1 1 1   48    6   31 o   9.7330   2.2760   7.9190   3.1870   11.550   3.2490 -3.628000 4.551000 
1 1 1   48    6   32 o   25.330   1.1510   26.830   1.5330   23.840   1.7180 2.992000 2.302000 
1 1 1   48    6   33 o   18.390   1.5890   19.870   2.0660   16.910   2.4140 2.969000 3.178000 
1 1 1   48    6   34 o   23.960   1.1440   23.180   1.6640   24.740   1.5700 -1.565000 2.288000 
1 1 1   48    6   35 o   17.640   1.5860   15.660   2.4690   19.630   1.9900 -3.972000 3.172000 
1 1 1   48    6   36 o   6.5650   2.0360   7.3120   3.0450   5.8170   2.7030 1.495000 4.072000 
1 1 1   48    7    0 f   29.470   1.4500   29.470   1.4500   29.470   1.4500 0.000000 0.000000 
1 1 1   48    7    1 o   13.170   2.2930   11.910   3.3630   14.430   3.1180 -2.519000 4.586000 
1 1 1   48    7    2 o   50.090   0.7041   51.080   0.9822   49.100   1.0090 1.972000 1.408000 
1 1 1   48    7    3 o   12.540   2.3160   14.790   3.0170   10.290   3.5160 4.495000 4.633000 
1 1 1   48    7    4 o   23.730   1.3000   24.400   1.7920   23.050   1.8830 1.341000 2.599000 
1 1 1   48    7    5 o   50.620   0.6833   50.450   0.9846   50.780   0.9476 -0.3223000 1.367000 
1 1 1   48    7    6 o   49.260   0.6846   48.850   0.9755   49.670   0.9607 -0.8230000 1.369000 
1 1 1   48    7    7 o   23.340   1.2770   23.610   1.8170   23.070   1.7940 0.5330000 2.553000 
1 1 1   48    7    8 o   49.980   0.6704   51.040   0.9400   48.920   0.9561 2.119000 1.341000 
1 1 1   48    7    9 o   26.770   1.1120   29.710   1.4200   23.820   1.7120 5.893000 2.225000 
1 1 1   48    7   10 o   25.800   1.1220   25.530   1.6090   26.070   1.5650 -0.5318000 2.245000 
1 1 1   48    7   11 o   61.680   0.6047   61.370   0.8670   61.990   0.8430 -0.6142000 1.209000 
1 1 1   48    7   12 o   43.470   0.7261   43.760   1.0150   43.190   1.0380 0.5711000 1.452000 
1 1 1   48    7   13 f   16.270   1.8970   18.890   2.2080   13.640   3.0850 5.246000 3.794000 
1 1 1   48    7   14 o   11.920   1.7810   17.980   2.2980   5.8620   2.7220 12.12000 3.563000 
1 1 1   48    7   15 o   33.740   0.8648   33.310   1.2540   34.180   1.1910 -0.8772000 1.730000 
1 1 1   48    7   16 o   42.800   0.7178   42.760   0.9957   42.830   1.0340 -0.7328000E-01 1.436000 
1 1 1   48    7   17 o   20.510   1.3830   20.830   1.9010   20.190   2.0080 0.6413000 2.765000 
1 1 1   48    7   18 o   7.0050   2.1770   6.4280   2.9260   7.5810   3.2250 -1.153000 4.355000 
1 1 1   48    7   19 o   32.580   0.8773   31.710   1.2610   33.440   1.2200 -1.727000 1.755000 
1 1 1   48    7   20 o   49.770   0.6421   49.440   0.9018   50.100   0.9143 -0.6606000 1.284000 
1 1 1   48    7   21 o   9.4380   1.9730   13.270   2.8990   5.6030   2.6760 7.671000 3.946000 
1 1 1   48    7   22 o   20.140   1.3680   21.070   1.8530   19.210   2.0130 1.855000 2.737000 
1 1 1   48    7   23 o   33.150   0.9568   32.510   1.3320   33.790   1.3740 -1.284000 1.914000 
1 1 1   48    7   24 o   19.730   1.4760   19.440   1.9250   20.010   2.2370 -0.5686000 2.951000 
1 1 1   48    7   25 o   18.810   1.3730   18.490   1.8930   19.130   1.9880 -0.6440000 2.745000 
1 1 1   48    7   26 o   23.440   1.1450   23.290   1.6570   23.590   1.5800 -0.2959000 2.290000 
1 1 1   48    7   27 o   21.520   1.2900   20.100   1.9520   22.930   1.6880 -2.831000 2.581000 
1 1 1   48    7   28 o   20.280   1.4160   20.570   1.9630   19.990   2.0400 0.5841000 2.831000 
1 1 1   48    7   29 o   22.240   1.6090   25.290   1.9570   19.190   2.5550 6.097000 3.218000 
1 1 1   48    7   30 o   33.510   0.8943   33.790   1.2470   33.240   1.2820 0.5500000 1.789000 
1 1 1   48    7   31 o   18.230   1.5540   16.290   2.4130   20.170   1.9590 -3.885000 3.108000 
1 1 1   48    7   32 o   23.320   1.2240   24.640   1.6260   22.000   1.8300 2.644000 2.448000 
1 1 1   48    7   33 o   16.790   1.7420   14.490   2.7880   19.090   2.0880 -4.606000 3.483000 
1 1 1   48    7   34 o   14.050   1.9680   12.770   3.0020   15.340   2.5460 -2.571000 3.936000 
1 1 1   48    7   35 o   12.040   2.2070   11.450   3.1550   12.630   3.0880 -1.181000 4.415000 
1 1 1   48    7   36 o   14.000   1.9800   11.960   3.0690   16.040   2.5030 -4.071000 3.960000 
1 1 1   48    8    0 o   23.280   1.8040   23.280   1.8040   23.280   1.8040 0.000000 0.000000 
1 1 1   48    8    1 o   13.030   2.2240   15.780   2.8500   10.290   3.4140 5.488000 4.447000 
1 1 1   48    8    2 o   16.860   1.8760   16.710   2.6860   17.010   2.6180 -0.2951000 3.751000 
1 1 1   48    8    3 o   46.470   0.7283   46.380   1.0090   46.550   1.0510 -0.1702000 1.457000 
1 1 1   48    8    4 o   25.030   1.2560   24.890   1.7900   25.170   1.7630 -0.2858000 2.513000 
1 1 1   48    8    5 o   35.300   0.8911   35.290   1.2500   35.300   1.2710 -0.1073000E-01 1.782000 
1 1 1   48    8    6 o   22.120   1.3800   23.400   1.8200   20.850   2.0750 2.558000 2.760000 
1 1 1   48    8    7 o   46.350   0.7233   46.780   1.0170   45.930   1.0290 0.8444000 1.447000 
1 1 1   48    8    8 o   48.610   0.6884   48.640   0.9682   48.580   0.9788 0.6705000E-01 1.377000 
1 1 1   48    8    9 o   12.540   2.1230   8.7950   3.3490   16.290   2.6110 -7.499000 4.246000 
1 1 1   48    8   10 o   23.210   1.2790   23.460   1.8280   22.950   1.7900 0.5053000 2.559000 
1 1 1   48    8   11 o   39.360   0.7912   39.050   1.1270   39.670   1.1110 -0.6137000 1.582000 
1 1 1   48    8   12 o   15.700   1.8770   15.490   2.7050   15.910   2.6020 -0.4143000 3.754000 
1 1 1   48    8   13 o   14.440   1.9850   15.180   2.6790   13.700   2.9290 1.478000 3.969000 
1 1 1   48    8   14 o   16.010   1.8160   17.880   2.2380   14.130   2.8600 3.747000 3.631000 
1 1 1   48    8   15 o   21.610   1.3770   19.580   2.1200   23.650   1.7580 -4.071000 2.754000 
1 1 1   48    8   16 o   27.130   1.1390   26.580   1.5330   27.670   1.6840 -1.089000 2.278000 
1 1 1   48    8   17 o   13.120   2.0740   15.720   2.4910   10.520   3.3160 5.198000 4.147000 
1 1 1   48    8   18 o   7.2520   2.1450   8.3950   3.1720   6.1090   2.8880 2.286000 4.290000 
1 1 1   48    8   19 o   28.780   0.9721   28.510   1.3780   29.050   1.3710 -0.5385000 1.944000 
1 1 1   48    8   20 o   64.320   0.5664   64.920   0.8111   63.720   0.7907 1.203000 1.133000 
1 1 1   48    8   21 o   21.510   1.2720   21.230   1.8280   21.790   1.7700 -0.5586000 2.545000 
1 1 1   48    8   22 o   30.360   0.9106   30.350   1.3130   30.380   1.2620 -0.3522000E-01 1.821000 
1 1 1   48    8   23 o   42.710   0.7487   42.880   0.9688   42.550   1.1420 0.3279000 1.497000 
1 1 1   48    8   24 o   38.950   0.7202   38.220   1.0330   39.670   1.0040 -1.459000 1.440000 
1 1 1   48    8   25 o   13.870   1.9210   12.450   2.9270   15.290   2.4900 -2.838000 3.843000 
1 1 1   48    8   26 o   28.720   0.9578   28.990   1.3340   28.450   1.3750 0.5348000 1.916000 
1 1 1   48    8   27 o   35.860   0.8034   35.750   1.1590   35.970   1.1130 -0.2251000 1.607000 
1 1 1   48    8   28 o   4.4660   1.5720   4.3730   2.1800   4.5590   2.2670 -0.1857000 3.145000 
1 1 1   48    8   29 f   14.800   2.1410   14.840   3.1020   14.750   2.9520 0.8132000E-01 4.282000 
1 1 1   48    8   30 f   8.5100   2.2600   6.5830   3.0270   10.440   3.3560 -3.854000 4.519000 
1 1 1   48    8   31 o   19.590   1.4370   19.310   2.0350   19.870   2.0310 -0.5630000 2.875000 
1 1 1   48    8   32 o   28.190   0.9981   28.800   1.3720   27.580   1.4500 1.220000 1.996000 
1 1 1   48    8   33 o   15.270   1.8590   13.000   2.9450   17.540   2.2700 -4.541000 3.718000 
1 1 1   48    8   34 o   7.2450   2.1470   7.1810   2.9960   7.3090   3.0750 -0.1278000 4.294000 
1 1 1   48    8   35 f   6.5010   2.0450   6.3020   2.8300   6.7000   2.9530 -0.3982000 4.091000 
1 1 1   48    9    0 o   47.000   1.0450   47.000   1.0450   47.000   1.0450 0.000000 0.000000 
1 1 1   48    9    1 o   23.640   1.3240   24.410   1.8570   22.870   1.8870 1.541000 2.647000 
1 1 1   48    9    2 o   26.610   1.1440   26.010   1.6520   27.200   1.5840 -1.185000 2.288000 
1 1 1   48    9    3 o   38.860   0.8328   39.760   1.1580   37.950   1.1970 1.805000 1.666000 
1 1 1   48    9    4 f   8.4130   2.3070   9.7590   3.4330   7.0680   3.0820 2.691000 4.613000 
1 1 1   48    9    5 o   33.460   0.9232   34.210   1.2320   32.700   1.3750 1.514000 1.846000 
1 1 1   48    9    6 o   27.890   1.1130   29.290   1.5330   26.480   1.6130 2.814000 2.225000 
1 1 1   48    9    7 o   31.970   0.9626   30.100   1.4070   33.850   1.3140 -3.751000 1.925000 
1 1 1   48    9    8 o   71.610   0.5841   71.090   0.8390   72.130   0.8129 -1.048000 1.168000 
1 1 1   48    9    9 o   28.870   1.0350   28.080   1.4730   29.660   1.4530 -1.578000 2.069000 
1 1 1   48    9   10 o   27.950   1.0540   27.980   1.4920   27.920   1.4880 0.6279000E-01 2.107000 
1 1 1   48    9   11 o   12.710   2.1460   14.790   2.7530   10.620   3.2930 4.176000 4.292000 
1 1 1   48    9   12 o   23.210   1.2120   24.260   1.6270   22.160   1.7980 2.099000 2.425000 
1 1 1   48    9   13 o   28.320   1.0170   30.140   1.3690   26.500   1.5050 3.633000 2.035000 
1 1 1   48    9   14 o   29.860   0.9848   29.710   1.3890   30.000   1.3960 -0.2805000 1.970000 
1 1 1   48    9   15 o   39.000   0.7988   38.120   1.1350   39.890   1.1250 -1.768000 1.598000 
1 1 1   48    9   16 o   32.270   0.9850   31.330   1.5410   33.220   1.2280 -1.891000 1.970000 
1 1 1   48    9   17 o   21.940   1.3070   23.220   1.7050   20.650   1.9810 2.573000 2.614000 
1 1 1   48    9   18 o   34.410   0.8406   34.970   1.1510   33.850   1.2250 1.120000 1.681000 
1 1 1   48    9   19 o   24.950   1.0620   25.140   1.5190   24.760   1.4830 0.3778000 2.123000 
1 1 1   48    9   20 o   46.780   0.6475   47.150   0.9171   46.420   0.9142 0.7293000 1.295000 
1 1 1   48    9   21 o   18.640   1.4210   17.980   2.1140   19.290   1.8980 -1.313000 2.841000 
1 1 1   48    9   22 o   14.920   1.8060   16.730   2.2070   13.110   2.8600 3.625000 3.612000 
1 1 1   48    9   23 o   34.240   0.8124   34.880   1.1270   33.600   1.1710 1.277000 1.625000 
1 1 1   48    9   24 o   26.030   0.9967   25.620   1.3900   26.450   1.4290 -0.8270000 1.993000 
1 1 1   48    9   25 o   6.8690   2.0730   6.8020   2.9160   6.9360   2.9470 -0.1341000 4.146000 
1 1 1   48    9   26 o   13.390   1.9960   16.760   2.2690   10.010   3.2840 6.748000 3.991000 
1 1 1   48    9   27 o   40.090   0.7437   39.540   1.0530   40.640   1.0500 -1.099000 1.487000 
1 1 1   48    9   28 o   6.3950   2.0500   6.6830   2.9750   6.1080   2.8210 0.5745000 4.100000 
1 1 1   48    9   29 o   16.890   1.9800   21.090   2.1870   12.680   3.3020 8.409000 3.960000 
1 1 1   48    9   30 o   20.430   1.6490   22.230   2.0530   18.620   2.5800 3.616000 3.298000 
1 1 1   48    9   31 o   11.890   2.2610   12.410   3.1240   11.380   3.2680 1.026000 4.521000 
1 1 1   48    9   32 o   14.880   1.9340   12.420   3.0970   17.340   2.3170 -4.915000 3.868000 
1 1 1   48    9   33 o   7.9420   2.1350   5.6970   2.6710   10.190   3.3320 -4.489000 4.270000 
1 1 1   48    9   34 o   18.910   1.4760   18.260   2.1120   19.560   2.0640 -1.303000 2.953000 
1 1 1   48    9   35 o   6.9450   2.0830   8.1050   3.1730   5.7850   2.7000 2.320000 4.166000 
1 1 1   48   10    0 o   15.460   2.7570   15.460   2.7570   15.460   2.7570 0.000000 0.000000 
1 1 1   48   10    1 o   34.200   0.9165   34.070   1.2740   34.320   1.3180 -0.2425000 1.833000 
1 1 1   48   10    2 o   63.640   0.6250   64.080   0.8843   63.210   0.8834 0.8623000 1.250000 
1 1 1   48   10    3 o   18.640   1.6870   18.000   2.5180   19.270   2.2470 -1.271000 3.375000 
1 1 1   48   10    4 o   9.6280   2.4110   9.0560   3.3700   10.200   3.4490 -1.144000 4.822000 
1 1 1   48   10    5 o   40.630   0.7796   39.920   1.1360   41.330   1.0680 -1.403000 1.559000 
1 1 1   48   10    6 o   42.520   0.7359   42.410   1.0540   42.630   1.0270 -0.2228000 1.472000 
1 1 1   48   10    7 o   9.1460   2.3210   10.550   3.3710   7.7390   3.1930 2.814000 4.643000 
1 1 1   48   10    8 o   50.130   0.6502   49.840   0.9301   50.430   0.9088 -0.5859000 1.300000 
1 1 1   48   10    9 o   39.430   0.7723   39.000   1.1220   39.860   1.0620 -0.8529000 1.545000 
1 1 1   48   10   10 f   17.440   1.6860   15.410   2.6740   19.470   2.0530 -4.061000 3.371000 
1 1 1   48   10   11 o   19.330   1.5240   20.070   2.1450   18.580   2.1660 1.485000 3.048000 
1 1 1   48   10   12 o   19.100   1.5260   17.440   2.3070   20.760   1.9990 -3.319000 3.053000 
1 1 1   48   10   13 o   8.8000   2.3340   8.0430   3.2100   9.5570   3.3880 -1.514000 4.667000 
1 1 1   48   10   14 o   23.600   1.2510   24.240   1.7450   22.960   1.7940 1.281000 2.502000 
1 1 1   48   10   15 o   26.290   1.0990   26.600   1.5570   25.980   1.5510 0.6272000 2.198000 
1 1 1   48   10   16 o   48.700   0.6571   49.120   0.9133   48.270   0.9451 0.8530000 1.314000 
1 1 1   48   10   17 o   8.9200   2.1780   6.2430   2.8220   11.600   3.3170 -5.355000 4.355000 
1 1 1   48   10   18 o   19.490   1.3980   19.080   1.9880   19.890   1.9650 -0.8149000 2.796000 
1 1 1   48   10   19 o   24.000   1.1460   23.670   1.6510   24.330   1.5900 -0.6595000 2.292000 
1 1 1   48   10   20 o   20.650   1.3340   20.440   1.9480   20.860   1.8220 -0.4250000 2.668000 
1 1 1   48   10   21 o   14.060   1.8970   10.100   3.2390   18.020   1.9760 -7.916000 3.795000 
1 1 1   48   10   22 o   18.900   1.4390   19.880   1.9090   17.910   2.1550 1.970000 2.879000 
1 1 1   48   10   23 o   30.580   0.8784   31.740   1.2020   29.410   1.2810 2.324000 1.757000 
1 1 1   48   10   24 o   22.010   1.2150   19.820   1.8770   24.210   1.5440 -4.388000 2.430000 
1 1 1   48   10   25 o   13.000   2.0080   10.830   3.1200   15.160   2.5300 -4.330000 4.017000 
1 1 1   48   10   26 o   12.970   2.1150   13.890   2.8500   12.050   3.1260 1.841000 4.230000 
1 1 1   48   10   27 o   11.500   2.3570   10.680   3.2990   12.320   3.3690 -1.644000 4.715000 
1 1 1   48   10   28 o   39.380   1.1070   40.840   1.6100   37.910   1.5200 2.934000 2.214000 
1 1 1   48   10   29 o   19.870   1.4640   20.230   1.9380   19.510   2.1950 0.7202000 2.928000 
1 1 1   48   10   30 o   19.020   1.6350   19.430   2.3630   18.610   2.2600 0.8190000 3.270000 
1 1 1   48   10   31 o   10.280   2.0770   6.8550   2.9810   13.710   2.8920 -6.855000 4.153000 
1 1 1   48   10   32 o   15.920   1.7600   16.440   2.3600   15.400   2.6110 1.036000 3.519000 
1 1 1   48   10   33 o   6.8420   2.0780   5.8500   2.7090   7.8330   3.1510 -1.984000 4.156000 
1 1 1   48   10   34 o   9.8570   2.2900   11.370   3.2510   8.3410   3.2260 3.032000 4.580000 
1 1 1   48   10   35 o   7.1390   2.0310   5.3250   2.5420   8.9520   3.1670 -3.627000 4.061000 
1 1 1   48   11    0 o   39.680   1.1960   39.680   1.1960   39.680   1.1960 0.000000 0.000000 
1 1 1   48   11    1 o   23.660   1.2850   25.870   1.7480   21.450   1.8850 4.423000 2.571000 
1 1 1   48   11    2 o   79.030   0.5723   78.990   0.8143   79.070   0.8044 -0.8540000E-01 1.145000 
1 1 1   48   11    3 o   28.720   1.0710   27.440   1.5300   30.010   1.4990 -2.568000 2.142000 
1 1 1   48   11    4 o   13.940   2.1530   15.130   2.8030   12.750   3.2690 2.376000 4.306000 
1 1 1   48   11    5 o   41.930   0.7672   40.610   1.0760   43.240   1.0930 -2.631000 1.534000 
1 1 1   48   11    6 o   54.300   0.6531   54.490   0.9333   54.100   0.9139 0.3938000 1.306000 
1 1 1   48   11    7 o   9.0140   2.3440   9.9390   3.3570   8.0880   3.2720 1.851000 4.688000 
1 1 1   48   11    8 o   33.550   0.9256   34.300   1.3090   32.790   1.3090 1.514000 1.851000 
1 1 1   48   11    9 o   18.370   1.6040   17.680   2.3190   19.050   2.2160 -1.368000 3.208000 
1 1 1   48   11   10 o   35.360   0.8647   35.460   1.2490   35.260   1.1970 0.2020000 1.729000 
1 1 1   48   11   11 o   35.090   0.8911   34.740   1.2540   35.450   1.2670 -0.7099000 1.782000 
1 1 1   48   11   12 o   22.240   1.3170   19.700   2.0470   24.780   1.6570 -5.072000 2.634000 
1 1 1   48   11   13 o   7.9990   2.2380   9.1320   3.3200   6.8660   3.0010 2.267000 4.475000 
1 1 1   48   11   14 f   15.470   2.0130   15.240   3.0800   15.690   2.5940 -0.4510000 4.027000 
1 1 1   48   11   15 o   35.750   1.1410   29.460   1.7040   42.040   1.5180 -12.58000 2.282000 
1 1 1   48   11   16 o   28.030   1.0190   28.840   1.4220   27.210   1.4600 1.629000 2.038000 
1 1 1   48   11   17 o   31.490   0.8969   30.240   1.3090   32.740   1.2270 -2.497000 1.794000 
1 1 1   48   11   18 o   10.050   2.3080   10.220   3.1960   9.8880   3.3310 0.3306000 4.616000 
1 1 1   48   11   19 o   10.480   2.2560   10.860   3.1410   10.100   3.2400 0.7636000 4.513000 
1 1 1   48   11   20 o   18.810   1.3700   18.910   1.9180   18.710   1.9580 0.1932000 2.741000 
1 1 1   48   11   21 f   17.200   1.6870   16.800   2.3190   17.590   2.4490 -0.7898000 3.373000 
1 1 1   48   11   22 o   13.550   1.9370   13.190   2.7670   13.920   2.7110 -0.7318000 3.874000 
1 1 1   48   11   23 o   26.730   1.0230   26.660   1.4480   26.800   1.4450 -0.1461000 2.046000 
1 1 1   48   11   24 o   21.940   1.1570   22.300   1.6020   21.580   1.6710 0.7167000 2.315000 
1 1 1   48   11   25 o   24.180   1.1250   24.870   1.5270   23.480   1.6520 1.392000 2.250000 
1 1 1   48   11   26 o   19.820   1.3630   18.900   2.0360   20.740   1.8140 -1.838000 2.727000 
1 1 1   48   11   27 o   11.660   2.1920   9.4530   3.3280   13.870   2.8540 -4.419000 4.385000 
1 1 1   48   11   28 o   35.890   0.8549   37.410   1.1730   34.380   1.2440 3.032000 1.710000 
1 1 1   48   11   29 o   5.9230   1.9630   6.1430   2.8590   5.7040   2.6900 0.4388000 3.926000 
1 1 1   48   11   30 o   11.620   2.0610   8.2600   3.1910   14.980   2.6100 -6.716000 4.123000 
1 1 1   48   11   31 f   9.7720   2.3330   10.520   3.3200   9.0280   3.2780 1.487000 4.665000 
1 1 1   48   11   32 o   11.830   2.0990   10.080   3.2750   13.580   2.6270 -3.495000 4.199000 
1 1 1   48   11   33 o   9.9170   2.2630   10.450   3.2530   9.3830   3.1450 1.067000 4.525000 
1 1 1   48   11   34 o   8.2930   2.2090   9.4170   3.2790   7.1690   2.9610 2.248000 4.418000 
1 1 1   48   12    0 o   66.330   0.8454   66.330   0.8454   66.330   0.8454 0.000000 0.000000 
1 1 1   48   12    1 o   20.320   1.5000   19.070   2.2030   21.580   2.0360 -2.509000 3.000000 
1 1 1   48   12    2 o   55.460   0.6648   55.590   0.9469   55.320   0.9335 0.2635000 1.330000 
1 1 1   48   12    3 o   40.680   0.7964   40.570   1.1730   40.800   1.0780 -0.2295000 1.593000 
1 1 1   48   12    4 o   28.010   1.0750   26.410   1.5930   29.610   1.4440 -3.209000 2.150000 
1 1 1   48   12    5 o   41.430   0.7658   40.970   1.0780   41.880   1.0880 -0.9097000 1.532000 
1 1 1   48   12    6 o   32.300   0.9037   32.340   1.2920   32.260   1.2640 0.8914000E-01 1.807000 
1 1 1   48   12    7 o   23.530   1.2250   23.480   1.7300   23.580   1.7340 -0.1017000 2.450000 
1 1 1   48   12    8 o   34.810   0.8452   35.710   1.1950   33.920   1.1960 1.786000 1.690000 
1 1 1   48   12    9 o   21.400   1.3530   22.600   1.8190   20.190   2.0040 2.412000 2.707000 
1 1 1   48   12   10 o   41.930   0.7400   41.650   1.0400   42.210   1.0530 -0.5615000 1.480000 
1 1 1   48   12   11 o   50.840   0.6648   51.910   0.9559   49.780   0.9241 2.129000 1.330000 
1 1 1   48   12   12 o   31.270   0.9656   33.050   1.2500   29.490   1.4720 3.557000 1.931000 
1 1 1   48   12   13 o   15.480   1.9070   14.320   2.8640   16.640   2.5190 -2.314000 3.815000 
1 1 1   48   12   14 o   8.8680   2.3410   8.8650   3.3500   8.8700   3.2710 -0.4992000E-02 4.682000 
1 1 1   48   12   15 o   37.470   0.8196   37.690   1.1550   37.240   1.1630 0.4500000 1.639000 
1 1 1   48   12   16 o   17.760   1.5660   16.620   2.3740   18.910   2.0420 -2.285000 3.131000 
1 1 1   48   12   17 o   25.290   1.1250   25.530   1.5550   25.040   1.6260 0.4960000 2.250000 
1 1 1   48   12   18 o   5.8150   1.9080   5.8030   2.6910   5.8270   2.7070 -0.2455000E-01 3.817000 
1 1 1   48   12   19 o   5.8650   1.8930   6.3120   2.8110   5.4180   2.5360 0.8936000 3.786000 
1 1 1   48   12   20 o   23.480   1.1530   25.440   1.5120   21.520   1.7410 3.919000 2.306000 
1 1 1   48   12   21 o   15.860   1.6210   15.000   2.4960   16.730   2.0690 -1.735000 3.242000 
1 1 1   48   12   22 o   32.470   0.8451   33.190   1.1650   31.750   1.2250 1.437000 1.690000 
1 1 1   48   12   23 o   22.580   1.1470   22.610   1.6070   22.550   1.6370 0.6651000E-01 2.295000 
1 1 1   48   12   24 o   22.910   1.1790   23.200   1.6130   22.610   1.7220 0.5873000 2.359000 
1 1 1   48   12   25 o   24.660   1.0810   23.650   1.5530   25.670   1.5030 -2.018000 2.161000 
1 1 1   48   12   26 o   6.6450   2.0760   7.2370   3.0780   6.0530   2.7860 1.183000 4.151000 
1 1 1   48   12   27 o   16.720   1.7980   17.580   2.2390   15.870   2.8140 1.718000 3.597000 
1 1 1   48   12   28 o   35.550   0.8580   35.690   1.2310   35.420   1.1950 0.2731000 1.716000 
1 1 1   48   12   29 o   16.080   1.7150   14.540   2.7550   17.620   2.0440 -3.076000 3.430000 
1 1 1   48   12   30 o   9.6060   2.1330   11.970   3.0490   7.2380   2.9830 4.736000 4.266000 
1 1 1   48   12   31 o   8.7210   2.1650   7.3810   3.0680   10.060   3.0540 -2.681000 4.329000 
1 1 1   48   12   32 o   14.700   1.9510   13.610   2.9530   15.800   2.5510 -2.182000 3.903000 
1 1 1   48   12   33 o   7.1550   2.1610   7.1680   3.0360   7.1420   3.0780 0.2657000E-01 4.323000 
1 1 1   48   12   34 f   14.280   2.0640   14.410   2.8150   14.140   3.0200 0.2643000 4.128000 
1 1 1   48   13    0 o   13.090   3.3200   13.090   3.3200   13.090   3.3200 0.000000 0.000000 
1 1 1   48   13    1 f   17.000   1.7820   16.540   2.7200   17.460   2.3020 -0.9184000 3.564000 
1 1 1   48   13    2 o   48.110   0.6749   48.400   0.9540   47.830   0.9549 0.5646000 1.350000 
1 1 1   48   13    3 o   24.910   1.2270   24.050   1.7730   25.760   1.6960 -1.710000 2.453000 
1 1 1   48   13    4 o   27.300   1.0860   27.110   1.5330   27.480   1.5390 -0.3649000 2.172000 
1 1 1   48   13    5 o   43.550   0.7428   43.940   1.0130   43.170   1.0870 0.7614000 1.486000 
1 1 1   48   13    6 o   35.780   0.8762   35.920   1.2480   35.640   1.2300 0.2792000 1.752000 
1 1 1   48   13    7 o   22.240   1.2960   23.720   1.7120   20.770   1.9450 2.951000 2.591000 
1 1 1   48   13    8 o   40.650   0.7876   41.280   1.1210   40.010   1.1070 1.269000 1.575000 
1 1 1   48   13    9 o   25.390   1.1450   24.800   1.6360   25.980   1.6020 -1.186000 2.290000 
1 1 1   48   13   10 o   28.190   1.0770   29.440   1.4480   26.940   1.5960 2.507000 2.155000 
1 1 1   48   13   11 o   34.550   0.8909   34.920   1.2080   34.190   1.3100 0.7372000 1.782000 
1 1 1   48   13   12 o   46.550   0.6901   45.750   0.9806   47.360   0.9713 -1.608000 1.380000 
1 1 1   48   13   13 o   26.110   1.1180   23.620   1.7230   28.610   1.4250 -4.992000 2.236000 
1 1 1   48   13   14 o   8.3380   2.2840   8.2090   3.2200   8.4660   3.2400 -0.2575000 4.568000 
1 1 1   48   13   15 o   24.430   1.1720   24.620   1.6480   24.250   1.6660 0.3735000 2.343000 
1 1 1   48   13   16 o   34.320   0.8482   33.730   1.2460   34.900   1.1510 -1.175000 1.696000 
1 1 1   48   13   17 o   11.480   2.2740   11.070   3.2050   11.900   3.2270 -0.8372000 4.548000 
1 1 1   48   13   18 o   18.490   1.4650   18.680   1.9720   18.300   2.1670 0.3813000 2.930000 
1 1 1   48   13   19 f   8.2060   2.1110   6.0020   2.7080   10.410   3.2390 -4.409000 4.222000 
1 1 1   48   13   20 o   20.570   1.2350   21.380   1.6430   19.760   1.8450 1.621000 2.471000 
1 1 1   48   13   21 o   31.180   0.9011   29.750   1.3730   32.610   1.1680 -2.867000 1.802000 
1 1 1   48   13   22 o   32.160   0.8491   32.410   1.1580   31.910   1.2420 0.4984000 1.698000 
1 1 1   48   13   23 o   9.5010   2.2440   11.120   3.1820   7.8780   3.1650 3.245000 4.488000 
1 1 1   48   13   24 o   12.210   2.0570   9.4290   3.1580   14.990   2.6360 -5.560000 4.114000 
1 1 1   48   13   25 o   19.860   1.4210   17.910   2.1300   21.810   1.8830 -3.896000 2.843000 
1 1 1   48   13   26 o   27.480   1.0180   29.430   1.3310   25.530   1.5410 3.894000 2.036000 
1 1 1   48   13   27 o   5.4520   1.8160   6.5440   2.9280   4.3600   2.1480 2.184000 3.631000 
1 1 1   48   13   28 o   18.480   1.5790   17.550   2.3470   19.410   2.1120 -1.858000 3.157000 
1 1 1   48   13   29 o   7.2540   2.1620   6.5220   2.8830   7.9870   3.2230 -1.465000 4.324000 
1 1 1   48   13   30 o   26.440   1.0860   26.520   1.5010   26.360   1.5710 0.1574000 2.173000 
1 1 1   48   13   31 f   10.940   2.2960   11.520   3.1510   10.370   3.3390 1.154000 4.591000 
1 1 1   48   13   32 o   15.580   1.8880   18.110   2.1770   13.060   3.0860 5.043000 3.776000 
1 1 1   48   13   33 o   7.8980   2.1930   9.3970   3.2990   6.4000   2.8890 2.997000 4.386000 
1 1 1   48   14    0 o   17.360   2.3340   17.360   2.3340   17.360   2.3340 0.000000 0.000000 
1 1 1   48   14    1 o   36.180   0.8564   36.140   1.1940   36.230   1.2280 -0.9167000E-01 1.713000 
1 1 1   48   14    2 o   19.950   1.5570   18.830   2.3380   21.080   2.0570 -2.250000 3.114000 
1 1 1   48   14    3 o   7.1790   2.1850   6.7000   2.9770   7.6580   3.1980 -0.9575000 4.369000 
1 1 1   48   14    4 f   20.720   1.4390   20.130   2.0910   21.300   1.9760 -1.172000 2.877000 
1 1 1   48   14    5 o   52.620   0.6504   53.700   0.9194   51.540   0.9202 2.155000 1.301000 
1 1 1   48   14    6 o   41.870   0.7500   41.560   1.0680   42.190   1.0530 -0.6298000 1.500000 
1 1 1   48   14    7 o   7.9910   2.0990   10.860   3.3870   5.1200   2.4810 5.742000 4.198000 
1 1 1   48   14    8 o   31.880   0.9376   30.820   1.3940   32.940   1.2540 -2.120000 1.875000 
1 1 1   48   14    9 o   7.3250   2.0720   9.8440   3.4080   4.8050   2.3580 5.039000 4.144000 
1 1 1   48   14   10 o   56.160   0.7133   55.390   1.0110   56.930   1.0060 -1.541000 1.427000 
1 1 1   48   14   11 o   24.460   1.1670   24.660   1.6960   24.250   1.6030 0.4039000 2.334000 
1 1 1   48   14   12 f   28.630   1.0490   29.650   1.4220   27.610   1.5430 2.043000 2.099000 
1 1 1   48   14   13 o   15.300   1.9320   15.060   2.7330   15.530   2.7310 -0.4651000 3.864000 
1 1 1   48   14   14 o   29.350   0.9791   28.900   1.4110   29.810   1.3580 -0.9181000 1.958000 
1 1 1   48   14   15 o   10.260   2.2900   9.1380   3.2800   11.380   3.1970 -2.246000 4.580000 
1 1 1   48   14   16 o   35.130   0.8275   34.610   1.1860   35.650   1.1550 -1.039000 1.655000 
1 1 1   48   14   17 o   22.740   1.2400   23.130   1.6620   22.350   1.8420 0.7823000 2.481000 
1 1 1   48   14   18 o   23.730   1.1500   23.140   1.6340   24.320   1.6190 -1.176000 2.300000 
1 1 1   48   14   19 o   18.910   1.4980   17.150   2.4270   20.660   1.7570 -3.510000 2.996000 
1 1 1   48   14   20 o   10.830   2.1910   12.370   2.9930   9.2940   3.2010 3.079000 4.383000 
1 1 1   48   14   21 o   26.090   1.0260   27.050   1.4660   25.140   1.4370 1.913000 2.052000 
1 1 1   48   14   22 o   21.500   1.1870   21.430   1.7470   21.570   1.6090 -0.1370000 2.375000 
1 1 1   48   14   23 o   9.2980   2.1190   7.3760   3.0350   11.220   2.9590 -3.844000 4.239000 
1 1 1   48   14   24 o   16.100   1.7080   16.410   2.2770   15.780   2.5470 0.6363000 3.416000 
1 1 1   48   14   25 o   16.780   1.6730   17.450   2.1640   16.110   2.5520 1.339000 3.346000 
1 1 1   48   14   26 o   16.490   1.7810   18.310   2.1930   14.670   2.8060 3.640000 3.561000 
1 1 1   48   14   27 o   22.080   1.3690   21.470   1.9160   22.690   1.9570 -1.218000 2.738000 
1 1 1   48   14   28 o   9.3640   2.2630   7.8400   3.1320   10.890   3.2680 -3.048000 4.527000 
1 1 1   48   14   29 o   13.340   2.0420   12.620   2.9450   14.060   2.8280 -1.445000 4.083000 
1 1 1   48   14   30 o   33.240   0.8694   33.480   1.1860   33.000   1.2710 0.4753000 1.739000 
1 1 1   48   14   31 o   14.580   1.9290   15.990   2.4270   13.180   2.9990 2.813000 3.858000 
1 1 1   48   14   32 o   6.4540   2.0170   5.5010   2.5780   7.4060   3.1020 -1.904000 4.034000 
1 1 1   48   14   33 o   7.5890   2.3010   8.0880   3.4430   7.0910   3.0550 0.9976000 4.603000 
1 1 1   48   15    0 o   14.960   2.7720   14.960   2.7720   14.960   2.7720 0.000000 0.000000 
1 1 1   48   15    1 o   14.190   2.0990   14.510   2.9400   13.870   2.9970 0.6368000 4.198000 
1 1 1   48   15    2 o   7.5250   2.2110   6.4430   2.9230   8.6070   3.3180 -2.164000 4.422000 
1 1 1   48   15    3 o   14.160   2.1150   13.930   3.0460   14.390   2.9340 -0.4610000 4.230000 
1 1 1   48   15    4 o   19.660   1.4810   20.780   1.9720   18.540   2.2120 2.240000 2.963000 
1 1 1   48   15    5 o   53.180   0.6492   54.010   0.9007   52.350   0.9353 1.657000 1.298000 
1 1 1   48   15    6 o   45.140   0.7088   45.190   1.0030   45.080   1.0020 0.1063000 1.418000 
1 1 1   48   15    7 o   12.080   2.2480   10.240   3.3180   13.910   3.0330 -3.675000 4.495000 
1 1 1   48   15    8 o   24.420   1.1800   24.440   1.7070   24.410   1.6310 0.3261000E-01 2.361000 
1 1 1   48   15    9 o   28.840   1.1640   30.500   1.5610   27.190   1.7270 3.309000 2.329000 
1 1 1   48   15   10 o   55.740   0.7058   55.880   0.9980   55.610   0.9984 0.2722000 1.412000 
1 1 1   48   15   11 o   30.150   0.9799   30.350   1.3520   29.960   1.4190 0.3889000 1.960000 
1 1 1   48   15   12 o   24.990   1.1150   25.870   1.5390   24.110   1.6140 1.758000 2.230000 
1 1 1   48   15   13 o   29.850   0.9650   30.550   1.3750   29.160   1.3540 1.397000 1.930000 
1 1 1   48   15   14 o   32.700   0.9032   33.290   1.2330   32.100   1.3210 1.189000 1.806000 
1 1 1   48   15   15 o   11.610   2.2490   10.490   3.2170   12.730   3.1420 -2.241000 4.497000 
1 1 1   48   15   16 o   22.880   1.2210   23.210   1.7050   22.550   1.7490 0.6620000 2.443000 
1 1 1   48   15   17 f   10.930   2.3020   10.410   3.3290   11.450   3.1820 -1.040000 4.604000 
1 1 1   48   15   18 o   15.190   1.8430   13.790   2.8120   16.590   2.3820 -2.800000 3.686000 
1 1 1   48   15   19 o   19.640   1.2800   20.250   1.7910   19.020   1.8300 1.229000 2.560000 
1 1 1   48   15   20 o   10.280   2.0220   6.7530   2.9030   13.810   2.8170 -7.056000 4.045000 
1 1 1   48   15   21 o   13.520   1.9720   13.650   2.6450   13.390   2.9260 0.2614000 3.944000 
1 1 1   48   15   22 o   24.120   1.1030   24.740   1.4900   23.500   1.6280 1.241000 2.207000 
1 1 1   48   15   23 o   10.580   2.2900   12.250   3.1440   8.9180   3.3300 3.333000 4.580000 
1 1 1   48   15   24 o   13.390   2.1430   11.340   3.0550   15.440   3.0070 -4.103000 4.286000 
1 1 1   48   15   25 o   8.0450   2.2480   7.5370   3.0380   8.5530   3.3150 -1.016000 4.497000 
1 1 1   48   15   26 o   14.020   2.0730   14.920   2.8440   13.110   3.0160 1.811000 4.145000 
1 1 1   48   15   27 o   17.210   1.6030   18.340   2.0520   16.080   2.4620 2.258000 3.205000 
1 1 1   48   15   28 o   29.740   0.9720   30.050   1.3890   29.440   1.3600 0.6161000 1.944000 
1 1 1   48   15   29 o   11.280   2.3160   14.440   3.3420   8.1230   3.2060 6.314000 4.631000 
1 1 1   48   15   30 o   23.880   1.3160   23.170   2.0800   24.580   1.6120 -1.407000 2.632000 
1 1 1   48   15   31 o   9.5360   2.4620   10.930   3.7150   8.1460   3.2330 2.781000 4.924000 
1 1 1   48   15   32 o   16.280   2.0170   18.210   2.7860   14.340   2.9160 3.866000 4.033000 
1 1 1   48   16    0 o   9.7030   3.4330   9.7030   3.4330   9.7030   3.4330 0.000000 0.000000 
1 1 1   48   16    1 o   8.2060   2.2800   7.1400   3.1200   9.2720   3.3250 -2.132000 4.560000 
1 1 1   48   16    2 o   24.370   1.1980   22.810   1.8000   25.920   1.5810 -3.102000 2.396000 
1 1 1   48   16    3 o   26.860   1.1020   25.710   1.5600   28.010   1.5570 -2.300000 2.204000 
1 1 1   48   16    4 o   32.730   0.9170   32.530   1.3280   32.930   1.2650 -0.4060000 1.834000 
1 1 1   48   16    5 o   39.890   0.7610   40.050   1.0510   39.720   1.1010 0.3324000 1.522000 
1 1 1   48   16    6 o   39.130   0.8114   39.760   1.1240   38.500   1.1710 1.253000 1.623000 
1 1 1   48   16    7 o   27.020   1.5230   25.780   2.3120   28.250   1.9820 -2.472000 3.045000 
1 1 1   48   16    8 o   12.000   2.1910   16.420   3.0300   7.5880   3.1650 8.829000 4.382000 
1 1 1   48   16    9 o   30.810   0.9488   30.350   1.3730   31.280   1.3100 -0.9274000 1.898000 
1 1 1   48   16   10 o   34.760   0.8678   35.290   1.1840   34.220   1.2690 1.070000 1.736000 
1 1 1   48   16   11 o   27.240   1.0480   27.340   1.4190   27.140   1.5420 0.2065000 2.096000 
1 1 1   48   16   12 o   20.550   1.2720   20.220   1.9150   20.890   1.6760 -0.6618000 2.545000 
1 1 1   48   16   13 o   24.180   1.1200   25.410   1.5800   22.950   1.5870 2.464000 2.240000 
1 1 1   48   16   14 o   29.310   0.9855   27.640   1.4330   30.990   1.3530 -3.351000 1.971000 
1 1 1   48   16   15 o   9.7580   2.3440   10.670   3.3780   8.8450   3.2500 1.826000 4.688000 
1 1 1   48   16   16 o   27.930   1.1170   30.040   1.5260   25.820   1.6320 4.222000 2.234000 
1 1 1   48   16   17 o   19.790   1.8940   20.160   2.2500   19.420   3.0470 0.7462000 3.788000 
1 1 1   48   16   18 o   10.190   2.2710   9.3550   3.1960   11.030   3.2280 -1.673000 4.543000 
1 1 1   48   16   19 o   15.880   1.6680   14.370   2.3950   17.390   2.3210 -3.012000 3.335000 
1 1 1   48   16   20 o   17.030   1.5780   15.430   2.3820   18.620   2.0700 -3.196000 3.156000 
1 1 1   48   16   21 o   23.470   1.1360   22.970   1.5980   23.970   1.6140 -0.9964000 2.271000 
1 1 1   48   16   22 o   18.870   1.4560   16.370   2.2770   21.370   1.8160 -4.994000 2.913000 
1 1 1   48   16   23 o   10.850   2.4310   13.780   3.6560   7.9230   3.2050 5.854000 4.862000 
1 1 1   48   16   24 o   10.880   2.3990   8.3360   3.6600   13.430   3.1020 -5.090000 4.798000 
1 1 1   48   16   25 o   7.9040   2.3160   7.2470   3.2290   8.5620   3.3200 -1.315000 4.631000 
1 1 1   48   16   26 o   9.1540   2.3910   10.760   3.6390   7.5480   3.1030 3.212000 4.783000 
1 1 1   48   16   27 o   12.170   2.2210   10.380   3.3680   13.970   2.8980 -3.586000 4.443000 
1 1 1   48   16   28 o   32.740   0.9051   33.540   1.2520   31.940   1.3070 1.598000 1.810000 
1 1 1   48   16   29 o   18.860   1.5600   17.860   2.3890   19.850   2.0080 -1.995000 3.121000 
1 1 1   48   16   30 o   10.770   2.3410   11.760   3.2830   9.7760   3.3380 1.984000 4.682000 
1 1 1   48   16   31 o   8.1770   2.3200   8.0530   3.2950   8.3010   3.2680 -0.2483000 4.640000 
1 1 1   48   16   32 o   19.360   1.5530   19.470   2.2010   19.250   2.1910 0.2191000 3.106000 
1 1 1   48   17    0 o   34.300   1.4000   34.300   1.4000   34.300   1.4000 0.000000 0.000000 
1 1 1   48   17    1 o   37.100   1.0860   33.800   1.7980   40.400   1.2200 -6.608000 2.173000 
1 1 1   48   17    2 o   31.440   0.9464   32.780   1.3010   30.100   1.3750 2.684000 1.893000 
1 1 1   48   17    3 f   27.450   1.0430   28.140   1.4370   26.770   1.5130 1.369000 2.086000 
1 1 1   48   17    4 o   29.570   0.9820   30.230   1.4670   28.920   1.3060 1.303000 1.964000 
1 1 1   48   17    5 o   21.450   1.2910   20.260   2.0550   22.640   1.5630 -2.381000 2.582000 
1 1 1   48   17    6 o   23.180   1.2500   24.260   1.6300   22.110   1.8960 2.149000 2.500000 
1 1 1   48   17    7 o   17.350   1.7010   17.900   2.3760   16.810   2.4360 1.087000 3.403000 
1 1 1   48   17    8 o   22.690   1.2860   22.620   1.7740   22.770   1.8610 -0.1470000 2.571000 
1 1 1   48   17    9 o   14.520   2.0030   12.010   3.2380   17.030   2.3590 -5.019000 4.006000 
1 1 1   48   17   10 o   49.100   0.6788   49.820   0.9354   48.390   0.9840 1.429000 1.358000 
1 1 1   48   17   11 o   11.100   2.3380   10.770   3.2800   11.420   3.3320 -0.6498000 4.676000 
1 1 1   48   17   12 o   16.160   1.8100   17.290   2.1910   15.030   2.8800 2.261000 3.619000 
1 1 1   48   17   13 o   29.220   0.9781   27.480   1.3830   30.960   1.3830 -3.480000 1.956000 
1 1 1   48   17   14 o   25.800   1.2460   27.310   1.7910   24.290   1.7320 3.023000 2.491000 
1 1 1   48   17   15 o   25.800   1.5390   25.310   2.5560   26.280   1.7170 -0.9710000 3.079000 
1 1 1   48   17   16 o   17.560   1.9310   16.840   3.1300   18.290   2.2630 -1.441000 3.863000 
1 1 1   48   17   17 f   27.850   1.0730   29.210   1.5410   26.500   1.4930 2.714000 2.146000 
1 1 1   48   17   18 o   9.2070   2.1270   12.920   3.3670   5.4980   2.5990 7.418000 4.253000 
1 1 1   48   17   19 o   10.700   2.4100   12.040   3.5390   9.3520   3.2740 2.691000 4.821000 
1 1 1   48   17   20 o   22.030   1.2220   20.840   1.7860   23.220   1.6690 -2.374000 2.444000 
1 1 1   48   17   21 o   15.000   1.8870   14.450   2.8730   15.550   2.4460 -1.100000 3.773000 
1 1 1   48   17   22 o   7.7010   2.2300   8.1700   3.2520   7.2320   3.0510 0.9380000 4.459000 
1 1 1   48   17   23 o   11.290   2.5260   13.080   3.8430   9.5030   3.2790 3.576000 5.052000 
1 1 1   48   17   24 o   20.160   1.4780   20.360   1.9870   19.960   2.1890 0.3918000 2.956000 
1 1 1   48   17   25 o   27.050   1.1280   26.590   1.5380   27.500   1.6510 -0.9105000 2.257000 
1 1 1   48   17   26 o   9.4510   2.2980   8.2920   3.1750   10.610   3.3220 -2.320000 4.595000 
1 1 1   48   17   27 o   21.170   1.3870   22.070   1.9170   20.270   2.0040 1.794000 2.773000 
1 1 1   48   17   28 o   30.370   0.9751   29.850   1.4320   30.900   1.3240 -1.042000 1.950000 
1 1 1   48   17   29 o   25.550   1.1110   25.730   1.5680   25.360   1.5740 0.3716000 2.222000 
1 1 1   48   17   30 f   8.4220   2.3220   8.1060   3.2650   8.7380   3.3020 -0.6328000 4.644000 
1 1 1   48   17   31 o   7.4000   2.1600   9.0360   3.3790   5.7640   2.6920 3.271000 4.321000 
1 1 1   48   18    0 o   51.490   0.9709   51.490   0.9709   51.490   0.9709 0.000000 0.000000 
1 1 1   48   18    1 o   6.2000   2.0260   5.3830   2.5780   7.0180   3.1260 -1.635000 4.052000 
1 1 1   48   18    2 o   7.1600   2.2150   6.8100   3.0360   7.5100   3.2260 -0.7001000 4.430000 
1 1 1   48   18    3 o   7.0620   2.1740   8.9980   3.5610   5.1250   2.4960 3.873000 4.348000 
1 1 1   48   18    4 o   10.190   2.3180   12.190   3.2850   8.1960   3.2700 3.997000 4.635000 
1 1 1   48   18    5 o   8.8380   2.3490   10.340   3.5030   7.3380   3.1320 2.999000 4.699000 
1 1 1   48   18    6 o   18.780   1.5810   18.370   2.2970   19.190   2.1740 -0.8170000 3.162000 
1 1 1   48   18    7 o   22.570   1.3530   22.550   1.9710   22.590   1.8550 -0.4064000E-01 2.707000 
1 1 1   48   18    8 o   30.630   0.9882   28.250   1.5040   33.010   1.2830 -4.761000 1.976000 
1 1 1   48   18    9 o   8.4370   2.3560   8.7060   3.3940   8.1690   3.2690 0.5373000 4.712000 
1 1 1   48   18   10 o   35.510   0.8553   36.930   1.1560   34.080   1.2610 2.851000 1.711000 
1 1 1   48   18   11 o   5.9610   1.9580   5.3370   2.5880   6.5850   2.9400 -1.248000 3.917000 
1 1 1   48   18   12 o   9.0060   2.4400   11.500   3.8840   6.5110   2.9530 4.990000 4.879000 
1 1 1   48   18   13 o   16.930   2.2250   12.390   4.0170   21.470   1.9160 -9.076000 4.451000 
1 1 1   48   18   14 o   12.070   2.1780   8.4780   3.4820   15.660   2.6190 -7.180000 4.356000 
1 1 1   48   18   15 o   11.920   2.5100   11.920   3.7700   11.920   3.3160 0.5051000E-02 5.021000 
1 1 1   48   18   16 o   18.490   1.5170   18.600   2.1750   18.380   2.1150 0.2189000 3.034000 
1 1 1   48   18   17 o   35.180   0.8077   36.370   1.0990   33.990   1.1830 2.372000 1.615000 
1 1 1   48   18   18 o   19.790   1.4570   18.950   2.1010   20.640   2.0190 -1.690000 2.914000 
1 1 1   48   18   19 o   20.700   1.3660   20.370   2.0390   21.030   1.8180 -0.6602000 2.732000 
1 1 1   48   18   20 o   9.7360   2.3230   10.960   3.3070   8.5090   3.2630 2.455000 4.645000 
1 1 1   48   18   21 o   7.5640   2.1810   6.1370   2.8530   8.9910   3.3000 -2.854000 4.363000 
1 1 1   48   18   22 o   10.740   2.2720   12.950   3.2120   8.5310   3.2150 4.423000 4.545000 
1 1 1   48   18   23 o   5.9800   1.9250   4.6920   2.3340   7.2670   3.0620 -2.575000 3.850000 
1 1 1   48   18   24 o   15.120   1.9420   16.680   2.5080   13.560   2.9670 3.123000 3.885000 
1 1 1   48   18   25 o   7.1690   2.1200   5.9700   2.7800   8.3690   3.2000 -2.399000 4.239000 
1 1 1   48   18   26 o   20.900   1.3530   19.980   1.9680   21.810   1.8570 -1.831000 2.706000 
1 1 1   48   18   27 o   11.620   2.1430   15.100   2.8470   8.1380   3.2040 6.965000 4.286000 
1 1 1   48   18   28 o   19.090   1.4900   18.360   2.2080   19.820   2.0020 -1.458000 2.980000 
1 1 1   48   18   29 o   27.250   1.0880   26.830   1.5920   27.670   1.4820 -0.8359000 2.176000 
1 1 1   48   18   30 o   14.480   2.0020   15.840   2.7030   13.130   2.9540 2.709000 4.004000 
1 1 1   48   19    0 o   8.4600   3.3120   8.4600   3.3120   8.4600   3.3120 0.000000 0.000000 
1 1 1   48   19    1 o   16.760   1.8250   16.410   2.4750   17.100   2.6820 -0.6944000 3.650000 
1 1 1   48   19    2 o   42.950   0.7675   42.830   1.0840   43.070   1.0870 -0.2406000 1.535000 
1 1 1   48   19    3 o   16.500   1.8080   16.790   2.5900   16.200   2.5240 0.5903000 3.617000 
1 1 1   48   19    4 o   11.680   2.1640   8.2400   3.3050   15.120   2.7950 -6.884000 4.328000 
1 1 1   48   19    5 o   12.820   2.3090   13.770   3.2330   11.870   3.2970 1.908000 4.618000 
1 1 1   48   19    6 o   20.530   1.4750   18.810   2.2920   22.260   1.8560 -3.453000 2.949000 
1 1 1   48   19    7 o   7.6410   2.2540   7.1070   3.0980   8.1750   3.2740 -1.068000 4.508000 
1 1 1   48   19    8 o   13.080   2.2090   10.960   3.4440   15.210   2.7660 -4.250000 4.418000 
1 1 1   48   19    9 o   6.0040   2.0180   6.7370   3.1230   5.2710   2.5580 1.465000 4.037000 
1 1 1   48   19   10 o   26.170   1.1550   25.450   1.6680   26.890   1.5980 -1.443000 2.310000 
1 1 1   48   19   11 o   12.870   2.8100   13.660   4.2320   12.080   3.6960 1.577000 5.619000 
1 1 1   48   19   12 o   24.670   1.9620   32.590   1.9650   16.740   3.3980 15.85000 3.925000 
1 1 1   48   19   13 o   24.770   1.6520   18.590   2.6380   30.960   1.9890 -12.37000 3.304000 
1 1 1   48   19   14 o   20.050   1.4750   18.060   2.2980   22.040   1.8500 -3.981000 2.950000 
1 1 1   48   19   15 o   7.1500   2.1450   5.8440   2.7520   8.4560   3.2910 -2.612000 4.291000 
1 1 1   48   19   16 o   18.870   1.4860   20.060   2.0150   17.680   2.1840 2.383000 2.971000 
1 1 1   48   19   17 o   45.130   0.7146   44.140   1.0230   46.120   0.9986 -1.977000 1.429000 
1 1 1   48   19   18 o   24.630   1.1600   23.750   1.6950   25.510   1.5830 -1.761000 2.319000 
1 1 1   48   19   19 o   13.940   2.1110   12.360   3.3510   15.520   2.5680 -3.162000 4.222000 
1 1 1   48   19   20 o   6.5880   2.1280   7.5540   3.3220   5.6230   2.6610 1.931000 4.256000 
1 1 1   48   19   21 o   11.670   2.2890   8.9330   3.6120   14.420   2.8140 -5.484000 4.579000 
1 1 1   48   19   22 o   7.6810   2.2890   8.4270   3.4820   6.9350   2.9720 1.491000 4.578000 
1 1 1   48   19   23 o   16.060   1.7040   15.900   2.4670   16.210   2.3530 -0.3111000 3.409000 
1 1 1   48   19   24 o   6.2280   1.9890   6.6270   2.9050   5.8300   2.7170 0.7969000 3.977000 
1 1 1   48   19   25 o   9.4470   2.3080   9.1730   3.2640   9.7200   3.2650 -0.5475000 4.617000 
1 1 1   48   19   26 f   9.3690   2.2960   10.940   3.3430   7.8020   3.1490 3.134000 4.593000 
1 1 1   48   19   27 o   9.6480   2.3220   8.5210   3.3320   10.770   3.2360 -2.254000 4.644000 
1 1 1   48   19   28 o   16.560   1.8230   18.840   2.2020   14.290   2.9060 4.551000 3.646000 
1 1 1   48   19   29 o   14.920   2.0440   14.090   3.1120   15.750   2.6520 -1.652000 4.088000 
1 1 1   48   19   30 o   17.830   1.6380   17.400   2.3910   18.250   2.2390 -0.8456000 3.275000 
1 1 1   48   20    0 o   11.930   3.2330   11.930   3.2330   11.930   3.2330 0.000000 0.000000 
1 1 1   48   20    1 o   7.0120   2.1170   5.3350   2.5500   8.6890   3.3790 -3.353000 4.234000 
1 1 1   48   20    2 o   22.080   1.3650   20.780   2.0240   23.370   1.8330 -2.588000 2.730000 
1 1 1   48   20    3 o   12.950   2.2810   12.750   3.3410   13.140   3.1050 -0.3931000 4.561000 
1 1 1   48   20    4 o   13.870   2.1550   15.330   2.8130   12.420   3.2650 2.907000 4.310000 
1 1 1   48   20    5 o   6.1310   1.9670   4.5700   2.2760   7.6910   3.2090 -3.121000 3.934000 
1 1 1   48   20    6 o   10.740   2.2910   7.1960   3.0840   14.280   3.3890 -7.089000 4.582000 
1 1 1   48   20    7 o   9.8880   2.1580   6.5330   2.9330   13.240   3.1670 -6.710000 4.316000 
1 1 1   48   20    8 f   10.250   2.1850   6.0390   2.8490   14.450   3.3130 -8.414000 4.369000 
1 1 1   48   20    9 o   17.700   2.1180   19.440   2.4710   15.960   3.4390 3.482000 4.235000 
1 1 1   48   20   10 o   36.340   0.9994   37.380   1.3430   35.290   1.4810 2.092000 1.999000 
1 1 1   48   20   11 o   4.9940   1.7420   4.9960   2.4510   4.9920   2.4750 0.3673000E-02 3.483000 
1 1 1   48   20   12 o   9.5140   2.4900   8.6460   3.4990   10.380   3.5440 -1.736000 4.980000 
1 1 1   48   20   13 o   22.140   1.3780   24.550   1.7840   19.730   2.1020 4.822000 2.756000 
1 1 1   48   20   14 o   28.460   1.0260   29.020   1.3990   27.900   1.5020 1.112000 2.053000 
1 1 1   48   20   15 o   8.3910   2.2640   8.9800   3.2480   7.8020   3.1540 1.179000 4.527000 
1 1 1   48   20   16 o   9.7840   2.3370   9.5380   3.3940   10.030   3.2130 -0.4931000 4.674000 
1 1 1   48   20   17 o   36.110   0.8626   35.350   1.3010   36.870   1.1330 -1.514000 1.725000 
1 1 1   48   20   18 o   19.900   1.4890   21.250   2.0180   18.550   2.1920 2.694000 2.979000 
1 1 1   48   20   19 o   8.3550   2.2170   10.390   3.3890   6.3190   2.8600 4.072000 4.435000 
1 1 1   48   20   20 o   14.150   2.4720   11.370   3.8700   16.930   3.0780 -5.562000 4.944000 
1 1 1   48   20   21 o   21.570   1.5260   25.460   2.0640   17.680   2.2480 7.775000 3.052000 
1 1 1   48   20   22 o   12.960   1.7300   6.0850   2.8950   19.830   1.8940 -13.75000 3.459000 
1 1 1   48   20   23 o   21.250   1.2600   21.490   1.7580   21.020   1.8070 0.4746000 2.521000 
1 1 1   48   20   24 o   13.470   2.0250   13.970   2.7370   12.960   2.9850 1.014000 4.050000 
1 1 1   48   20   25 o   27.210   1.0230   25.910   1.4810   28.500   1.4130 -2.589000 2.047000 
1 1 1   48   20   26 o   11.660   2.2370   13.430   3.0160   9.8790   3.3050 3.552000 4.474000 
1 1 1   48   20   27 o   10.060   2.3410   9.6860   3.3220   10.420   3.3000 -0.7377000 4.682000 
1 1 1   48   20   28 o   25.790   1.1310   25.070   1.6650   26.510   1.5300 -1.438000 2.261000 
1 1 1   48   20   29 o   9.6070   2.3880   9.3290   3.4110   9.8860   3.3420 -0.5564000 4.776000 
1 1 1   48   21    0 o   13.430   2.9580   13.430   2.9580   13.430   2.9580 0.000000 0.000000 
1 1 1   48   21    1 o   11.650   2.2380   8.6350   3.4200   14.670   2.8880 -6.037000 4.476000 
1 1 1   48   21    2 o   11.780   1.9920   6.4680   3.0290   17.100   2.5880 -10.63000 3.984000 
1 1 1   48   21    3 o   31.140   1.0690   29.220   1.6950   33.070   1.3030 -3.850000 2.138000 
1 1 1   48   21    4 o   12.620   2.5400   8.4820   3.4240   16.750   3.7540 -8.269000 5.081000 
1 1 1   48   21    5 o   13.120   2.3830   8.4310   3.6670   17.800   3.0430 -9.369000 4.765000 
1 1 1   48   21    6 o   25.670   1.1280   28.330   1.4680   23.000   1.7140 5.329000 2.257000 
1 1 1   48   21    7 o   14.820   4.0340  ?   ?    14.820   4.0340      ?      ? 
1 1 1   48   21    8 o   14.870   2.2250   19.520   2.9600   10.230   3.3220 9.290000 4.450000 
1 1 1   48   21    9 o   5.6660   2.6890  ?   ?    5.6660   2.6890      ?      ? 
1 1 1   48   21   10 o   20.090   1.4480   17.010   2.3270   23.180   1.7240 -6.170000 2.896000 
1 1 1   48   21   11 o   18.480   1.6370   15.510   2.6890   21.450   1.8680 -5.944000 3.274000 
1 1 1   48   21   12 o   9.9940   2.3270   10.450   3.3350   9.5390   3.2460 0.9101000 4.653000 
1 1 1   48   21   13 o   11.590   2.2410   9.7480   3.3010   13.440   3.0310 -3.694000 4.482000 
1 1 1   48   21   14 o   8.9640   2.2520   5.8310   2.7220   12.100   3.5890 -6.265000 4.504000 
1 1 1   48   21   15 o   10.640   2.2800   12.220   3.2290   9.0640   3.2210 3.157000 4.561000 
1 1 1   48   21   16 o   8.1450   2.2080   7.1900   3.0820   9.0990   3.1640 -1.910000 4.417000 
1 1 1   48   21   17 o   15.890   1.9080   16.380   2.5330   15.400   2.8540 0.9848000 3.816000 
1 1 1   48   21   18 o   12.510   2.2890   12.620   3.1670   12.400   3.3070 0.2180000 4.579000 
1 1 1   48   21   19 o   19.900   1.4550   19.810   2.1100   20.000   2.0060 -0.1906000 2.911000 
1 1 1   48   21   20 o   5.1150   1.7600   5.0210   2.4630   5.2090   2.5130 -0.1878000 3.519000 
1 1 1   48   21   21 o   33.960   0.8814   33.340   1.3330   34.580   1.1530 -1.243000 1.763000 
1 1 1   48   21   22 o   12.600   1.9850   9.3250   3.2930   15.870   2.2180 -6.547000 3.970000 
1 1 1   48   21   23 o   8.4160   2.2530   8.7200   3.2410   8.1130   3.1300 0.6070000 4.506000 
1 1 1   48   21   24 o   11.760   2.0720   14.610   2.6240   8.9230   3.2060 5.683000 4.143000 
1 1 1   48   21   25 o   22.450   1.2480   22.710   1.7670   22.190   1.7640 0.5234000 2.497000 
1 1 1   48   21   26 o   12.390   2.1440   12.050   3.0550   12.730   3.0080 -0.6833000 4.287000 
1 1 1   48   21   27 o   18.250   1.6850   15.220   2.8020   21.280   1.8730 -6.062000 3.370000 
1 1 1   48   21   28 o   16.590   1.7680   17.790   2.2790   15.400   2.7040 2.386000 3.536000 
1 1 1   48   22    0 o   4.8840   2.3930   4.8840   2.3930   4.8840   2.3930 0.000000 0.000000 
1 1 1   48   22    1 o   13.570   2.4550   16.690   2.9890   10.450   3.8940 6.241000 4.909000 
1 1 1   48   22    2 o   27.910   1.2840   31.400   1.5520   24.420   2.0460 6.983000 2.568000 
1 1 1   48   22    3 o   13.660   2.1030   10.710   3.3560   16.600   2.5360 -5.889000 4.206000 
1 1 1   48   22    4 o   5.7630   1.9120   5.4680   2.6120   6.0580   2.7930 -0.5898000 3.824000 
1 1 1   48   22    5 o   4.9500   2.4030  ?   ?    4.9500   2.4030      ?      ? 
1 1 1   48   22    6 o   17.110   1.7690   17.380   2.6710   16.840   2.3200 0.5376000 3.538000 
1 1 1   48   22    7 o   7.1540   2.1590   6.3280   2.9680   7.9800   3.1360 -1.653000 4.318000 
1 1 1   48   22    8 o   8.1550   2.2010   9.6650   3.2840   6.6450   2.9330 3.019000 4.403000 
1 1 1   48   22    9 f   9.3050   2.2570   11.430   3.3210   7.1840   3.0590 4.241000 4.515000 
1 1 1   48   22   10 o   11.000   2.2620   12.110   3.0850   9.8780   3.3090 2.233000 4.524000 
1 1 1   48   22   11 o   18.510   1.5340   18.890   2.2120   18.130   2.1260 0.7694000 3.068000 
1 1 1   48   22   12 o   8.3610   2.2140   7.1320   3.0250   9.5890   3.2330 -2.458000 4.427000 
1 1 1   48   22   13 o   14.240   1.9710   10.910   3.1700   17.560   2.3430 -6.659000 3.942000 
1 1 1   48   22   14 o   35.570   0.8511   34.220   1.2150   36.910   1.1930 -2.691000 1.702000 
1 1 1   48   22   15 o   8.0660   2.1490   5.9540   2.7420   10.180   3.3100 -4.224000 4.298000 
1 1 1   48   22   16 o   8.8600   2.4040   8.8200   3.5020   8.9000   3.2950 -0.7987000E-01 4.808000 
1 1 1   48   22   17 o   12.150   2.5120   14.560   3.1910   9.7270   3.8810 4.836000 5.024000 
1 1 1   48   22   18 o   9.8220   3.6400   9.8220   3.6400  ?   ?       ?      ? 
1 1 1   48   22   19 f   17.270   1.6490   19.370   2.1000   15.160   2.5410 4.206000 3.297000 
1 1 1   48   22   20 o   5.6250   1.8610   6.1710   2.8180   5.0790   2.4300 1.091000 3.721000 
1 1 1   48   22   21 o   21.420   1.2890   21.200   1.9500   21.630   1.6860 -0.4327000 2.577000 
1 1 1   48   22   22 f   9.6420   2.1930   9.1870   3.1190   10.100   3.0850 -0.9104000 4.387000 
1 1 1   48   22   23 o   19.330   1.3520   20.120   1.7500   18.540   2.0620 1.581000 2.705000 
1 1 1   48   22   24 o   23.220   1.1330   24.240   1.5080   22.200   1.6910 2.042000 2.266000 
1 1 1   48   22   25 o   20.980   1.3070   19.590   1.9640   22.360   1.7240 -2.775000 2.613000 
1 1 1   48   22   26 o   25.600   1.0990   24.150   1.6350   27.050   1.4670 -2.892000 2.197000 
1 1 1   48   22   27 o   23.820   1.2260   22.460   1.8840   25.190   1.5700 -2.733000 2.453000 
1 1 1   48   23    0 o   6.5260   2.9340   6.5260   2.9340   6.5260   2.9340 0.000000 0.000000 
1 1 1   48   23    1 f   15.240   1.9670   12.630   3.1550   17.860   2.3510 -5.229000 3.934000 
1 1 1   48   23    2 o   10.280   2.2780   10.170   3.2540   10.390   3.1880 -0.2122000 4.555000 
1 1 1   48   23    3 o   11.220   2.0580   7.5240   3.1100   14.920   2.6970 -7.392000 4.116000 
1 1 1   48   23    4 o   27.290   1.0920   28.150   1.5070   26.420   1.5820 1.734000 2.185000 
1 1 1   48   23    5 o   8.4860   2.2880   8.6630   3.2490   8.3080   3.2220 0.3554000 4.576000 
1 1 1   48   23    6 o   7.6350   2.2380   7.2270   3.0880   8.0430   3.2400 -0.8159000 4.476000 
1 1 1   48   23    7 o   20.130   1.4070   20.450   1.9580   19.810   2.0220 0.6323000 2.815000 
1 1 1   48   23    8 f   15.910   1.7980   16.510   2.4420   15.310   2.6400 1.205000 3.596000 
1 1 1   48   23    9 o   7.2490   2.1000   9.1680   3.3390   5.3300   2.5490 3.838000 4.201000 
1 1 1   48   23   10 o   17.710   1.7270   20.800   2.0140   14.610   2.8060 6.183000 3.454000 
1 1 1   48   23   11 o   10.280   2.3170   10.520   3.2700   10.040   3.2820 0.4729000 4.633000 
1 1 1   48   23   12 o   14.560   1.9700   13.190   2.9970   15.920   2.5570 -2.727000 3.940000 
1 1 1   48   23   13 o   29.520   0.9396   29.060   1.3530   29.980   1.3040 -0.9201000 1.879000 
1 1 1   48   23   14 o   35.170   0.9538   32.900   1.3760   37.440   1.3220 -4.541000 1.908000 
1 1 1   48   23   15 o   16.500   2.3620   16.560   3.0320   16.450   3.6220 0.1097000 4.724000 
1 1 1   48   23   16 o   5.9660   1.9890   6.3800   2.9710   5.5530   2.6450 0.8268000 3.978000 
1 1 1   48   23   17 o   7.7750   2.2300   8.1810   3.1400   7.3700   3.1670 0.8112000 4.460000 
1 1 1   48   23   18 o   9.4800   2.2220   10.730   2.9930   8.2340   3.2850 2.493000 4.444000 
1 1 1   48   23   19 f   7.2790   2.1460   9.7380   3.5850   4.8190   2.3600 4.919000 4.292000 
1 1 1   48   23   20 o   14.490   1.8730   13.790   2.7810   15.200   2.5100 -1.406000 3.746000 
1 1 1   48   23   21 o   17.050   1.5500   16.370   2.3580   17.740   2.0110 -1.371000 3.099000 
1 1 1   48   23   22 o   10.400   2.2490   11.490   3.1270   9.3090   3.2350 2.178000 4.499000 
1 1 1   48   23   23 o   20.450   1.3230   20.690   1.8590   20.220   1.8830 0.4735000 2.646000 
1 1 1   48   23   24 o   6.6880   2.0350   5.3510   2.5480   8.0250   3.1740 -2.674000 4.070000 
1 1 1   48   23   25 o   30.880   0.9214   31.320   1.3050   30.440   1.3010 0.8796000 1.843000 
1 1 1   48   23   26 o   8.2340   2.2900   7.9640   3.2290   8.5040   3.2480 -0.5401000 4.580000 
1 1 1   48   24    0 o   30.480   1.3550   30.480   1.3550   30.480   1.3550 0.000000 0.000000 
1 1 1   48   24    1 o   23.470   1.2040   24.000   1.7090   22.940   1.6950 1.061000 2.408000 
1 1 1   48   24    2 o   19.290   1.4640   18.280   2.2320   20.300   1.8950 -2.017000 2.928000 
1 1 1   48   24    3 o   34.120   0.8579   34.100   1.2370   34.140   1.1890 -0.4128000E-01 1.716000 
1 1 1   48   24    4 o   15.660   1.8130   14.670   2.7090   16.650   2.4110 -1.981000 3.626000 
1 1 1   48   24    5 o   11.640   2.2540   11.390   3.0760   11.890   3.2960 -0.4978000 4.509000 
1 1 1   48   24    6 o   12.890   2.1610   14.600   2.7210   11.190   3.3570 3.414000 4.321000 
1 1 1   48   24    7 f   13.180   2.0850   15.630   2.4030   10.730   3.4080 4.892000 4.170000 
1 1 1   48   24    8 o   10.330   2.2560   11.730   3.0920   8.9360   3.2870 2.792000 4.513000 
1 1 1   48   24    9 f   11.110   2.2760   10.200   3.2380   12.020   3.2000 -1.816000 4.553000 
1 1 1   48   24   10 o   24.890   1.1480   24.480   1.6690   25.290   1.5760 -0.8124000 2.295000 
1 1 1   48   24   11 o   19.170   1.4380   19.480   1.9520   18.870   2.1120 0.6073000 2.876000 
1 1 1   48   24   12 o   7.8140   2.1000   5.3600   2.5570   10.270   3.3310 -4.908000 4.200000 
1 1 1   48   24   13 o   43.650   1.2630   43.650   1.2630  ?   ?       ?      ? 
1 1 1   48   24   14 o   33.590   0.8648   35.770   1.1750   31.410   1.2690 4.359000 1.730000 
1 1 1   48   24   15 o   13.370   2.1100   17.810   2.7490   8.9300   3.2030 8.877000 4.221000 
1 1 1   48   24   16 o   31.790   0.9567   33.300   1.1710   30.280   1.5140 3.016000 1.913000 
1 1 1   48   24   17 o   16.300   1.7880   18.020   2.0310   14.590   2.9420 3.423000 3.575000 
1 1 1   48   24   18 o   21.820   1.2480   21.530   1.6600   22.100   1.8630 -0.5681000 2.496000 
1 1 1   48   24   19 o   14.540   1.8750   13.180   2.8400   15.900   2.4480 -2.724000 3.749000 
1 1 1   48   24   20 o   32.010   0.8586   31.790   1.2430   32.230   1.1840 -0.4345000 1.717000 
1 1 1   48   24   21 o   9.0290   2.2260   10.320   3.2640   7.7350   3.0290 2.587000 4.452000 
1 1 1   48   24   22 o   6.0220   1.9380   5.9180   2.7080   6.1260   2.7740 -0.2074000 3.877000 
1 1 1   48   24   23 o   23.970   1.1170   22.550   1.7070   25.380   1.4420 -2.827000 2.234000 
1 1 1   48   24   24 o   16.220   1.7010   13.980   2.6940   18.450   2.0760 -4.466000 3.401000 
1 1 1   48   24   25 o   29.890   0.9192   29.230   1.3340   30.540   1.2650 -1.317000 1.838000 
1 1 1   48   25    0 o   38.700   1.2500   38.700   1.2500   38.700   1.2500 0.000000 0.000000 
1 1 1   48   25    1 o   19.010   1.4640   18.840   2.1080   19.190   2.0330 -0.3455000 2.928000 
1 1 1   48   25    2 o   9.5070   2.3550   9.5310   3.3580   9.4830   3.3020 0.4795000E-01 4.710000 
1 1 1   48   25    3 o   10.540   2.3350   9.9100   3.3410   11.180   3.2630 -1.267000 4.670000 
1 1 1   48   25    4 o   18.010   1.4720   17.220   2.1890   18.790   1.9700 -1.573000 2.945000 
1 1 1   48   25    5 o   12.970   2.0270   16.220   2.4130   9.7210   3.2580 6.495000 4.054000 
1 1 1   48   25    6 o   17.220   1.5900   16.420   2.2730   18.020   2.2250 -1.601000 3.181000 
1 1 1   48   25    7 o   6.9470   2.1020   5.8450   2.7320   8.0500   3.1950 -2.205000 4.204000 
1 1 1   48   25    8 o   5.3870   1.8200   4.8760   2.3830   5.8990   2.7520 -1.023000 3.641000 
1 1 1   48   25    9 o   5.9100   2.8340  ?   ?    5.9100   2.8340      ?      ? 
1 1 1   48   25   10 o   20.220   2.0500   16.640   3.4700   23.800   2.1840 -7.157000 4.100000 
1 1 1   48   25   11 o   36.750   0.8402   36.250   1.1350   37.250   1.2390 -1.001000 1.680000 
1 1 1   48   25   12 o   4.8380   1.6640   5.1200   2.4480   4.5570   2.2550 0.5630000 3.328000 
1 1 1   48   25   13 o   6.3640   2.0430   7.8790   3.3280   4.8500   2.3690 3.029000 4.086000 
1 1 1   48   25   14 o   28.930   1.0310   29.110   1.5810   28.750   1.3230 0.3668000 2.061000 
1 1 1   48   25   15 o   17.850   1.7030   17.600   2.7440   18.100   2.0180 -0.5053000 3.406000 
1 1 1   48   25   16 o   25.440   1.2190   26.140   1.8820   24.740   1.5490 1.404000 2.437000 
1 1 1   48   25   17 o   7.1730   2.1190   7.4720   3.0520   6.8740   2.9420 0.5978000 4.239000 
1 1 1   48   25   18 o   8.5820   2.2290   9.3750   3.1630   7.7880   3.1430 1.588000 4.459000 
1 1 1   48   25   19 o   10.940   2.1190   8.7290   3.1430   13.140   2.8430 -4.414000 4.238000 
1 1 1   48   25   20 o   10.090   2.2010   9.8660   3.1060   10.310   3.1190 -0.4393000 4.402000 
1 1 1   48   25   21 o   10.720   2.1140   7.8910   3.1030   13.550   2.8710 -5.657000 4.227000 
1 1 1   48   25   22 o   18.650   1.5490   15.640   2.5310   21.670   1.7870 -6.030000 3.098000 
1 1 1   48   25   23 o   19.330   1.4150   18.980   1.9580   19.680   2.0440 -0.7032000 2.831000 
1 1 1   48   25   24 o   15.800   4.6350   15.800   4.6350  ?   ?       ?      ? 
1 1 1   48   26    0 o   18.880   2.0460   18.880   2.0460   18.880   2.0460 0.000000 0.000000 
1 1 1   48   26    1 o   6.9410   2.1090   7.8020   3.1760   6.0790   2.7740 1.723000 4.217000 
1 1 1   48   26    2 o   10.010   1.7050   15.550   2.5770   4.4650   2.2330 11.08000 3.410000 
1 1 1   48   26    3 o   5.8030   1.9460   6.4760   2.9760   5.1310   2.5080 1.344000 3.892000 
1 1 1   48   26    4 o   21.560   1.7980   18.440   3.1930   24.690   1.6540 -6.249000 3.596000 
1 1 1   48   26    5 o   24.110   1.1630   24.100   1.6340   24.120   1.6550 -0.1435000E-01 2.326000 
1 1 1   48   26    6 o   16.800   1.9790   24.040   1.9610   9.5570   3.4380 14.48000 3.958000 
1 1 1   48   26    7 o   15.010   1.9890   6.2350   2.9740   23.790   2.6410 -17.55000 3.978000 
1 1 1   48   26    8 o   11.680   2.3120   12.320   3.3400   11.030   3.1980 1.298000 4.624000 
1 1 1   48   26   10 o   14.140   1.5940   23.300   2.0230   4.9790   2.4650 18.32000 3.189000 
1 1 1   48   26   11 o   33.900   1.1850   33.060   1.9080   34.740   1.4060 -1.679000 2.370000 
1 1 1   48   26   12 o   23.870   1.3840   24.970   1.8850   22.780   2.0260 2.190000 2.767000 
1 1 1   48   26   13 o   15.550   1.7290   14.050   2.5870   17.050   2.2930 -3.007000 3.457000 
1 1 1   48   26   14 o   15.770   1.7500   18.480   1.8750   13.050   2.9540 5.427000 3.499000 
1 1 1   48   26   15 o   22.700   1.1430   21.660   1.6850   23.730   1.5440 -2.069000 2.286000 
1 1 1   48   26   16 o   16.240   1.5290   15.830   2.1560   16.640   2.1690 -0.8123000 3.059000 
1 1 1   48   26   17 o   8.5230   2.0370   11.220   3.0600   5.8310   2.6880 5.385000 4.073000 
1 1 1   48   26   18 o   10.340   2.2530   9.5160   3.2010   11.160   3.1710 -1.643000 4.506000 
1 1 1   48   26   19 o   7.6980   2.1650   7.4810   3.0220   7.9150   3.1000 -0.4347000 4.330000 
1 1 1   48   26   20 o   11.830   2.2070   12.100   3.1040   11.570   3.1400 0.5206000 4.415000 
1 1 1   48   26   21 o   8.0080   2.1620   9.0920   3.1660   6.9230   2.9440 2.170000 4.324000 
1 1 1   48   26   22 o   13.640   1.8980   11.700   2.9340   15.570   2.4070 -3.873000 3.795000 
1 1 1   48   27    0 o   42.990   1.4190   42.990   1.4190   42.990   1.4190 0.000000 0.000000 
1 1 1   48   27    1 o   13.830   2.3220   14.060   3.3650   13.600   3.2010 0.4544000 4.644000 
1 1 1   48   27    2 o   10.870   2.3510   12.390   3.1120   9.3580   3.5260 3.028000 4.703000 
1 1 1   48   27    3 o   6.3400   2.8680  ?   ?    6.3400   2.8680      ?      ? 
1 1 1   48   27    5 o   25.960   1.4710   26.910   2.2920   25.020   1.8440 1.885000 2.942000 
1 1 1   48   27    6 o   5.6650   1.9120   5.2220   2.5580   6.1080   2.8420 -0.8859000 3.824000 
1 1 1   48   27    7 o   13.980   2.1690   15.540   2.8520   12.410   3.2690 3.126000 4.338000 
1 1 1   48   27    8 o   24.240   1.7770   14.160   3.1530   34.320   1.6400 -20.16000 3.554000 
1 1 1   48   27    9 o   22.030   1.2130   20.920   1.8450   23.150   1.5740 -2.223000 2.425000 
1 1 1   48   27   10 o   5.9410   1.9150   6.7620   2.9380   5.1200   2.4590 1.642000 3.831000 
1 1 1   48   27   11 o   9.0840   2.0450   6.6140   2.8950   11.550   2.8900 -4.940000 4.090000 
1 1 1   48   27   12 o   14.250   1.8410   12.870   2.8520   15.630   2.3300 -2.763000 3.683000 
1 1 1   48   27   13 f   13.860   1.9060   15.280   2.4350   12.430   2.9330 2.850000 3.812000 
1 1 1   48   27   14 o   6.8070   2.0370   6.4350   2.8100   7.1800   2.9510 -0.7454000 4.075000 
1 1 1   48   27   15 o   8.5050   2.2150   8.0770   3.1180   8.9330   3.1470 -0.8562000 4.430000 
1 1 1   48   27   16 o   6.0580   1.9390   6.6690   2.9140   5.4470   2.5590 1.221000 3.878000 
1 1 1   48   27   17 o   7.2230   2.1160   7.8670   3.0860   6.5790   2.8980 1.289000 4.233000 
1 1 1   48   27   18 o   7.9600   2.0130   10.170   3.0350   5.7460   2.6450 4.427000 4.026000 
1 1 1   48   27   19 o   12.480   2.0160   9.3740   3.2410   15.590   2.3980 -6.217000 4.032000 
1 1 1   48   27   20 o   11.660   2.1140   10.020   3.1740   13.310   2.7940 -3.291000 4.229000 
1 1 1   48   27   21 o   12.350   2.8010   9.2530   4.0050   15.440   3.9160 -6.186000 5.602000 
1 1 1   48   28    0 o   17.280   2.2540   17.280   2.2540   17.280   2.2540 0.000000 0.000000 
1 1 1   48   28    1 o   23.680   1.2850   26.190   1.7460   21.180   1.8870 5.008000 2.571000 
1 1 1   48   28    2 o   22.490   1.1950   20.650   1.8460   24.330   1.5190 -3.686000 2.390000 
1 1 1   48   28    3 o   7.3550   2.1880   8.8370   3.4340   5.8730   2.7120 2.965000 4.375000 
1 1 1   48   28    4 o   5.7430   2.6920  ?   ?    5.7430   2.6920      ?      ? 
1 1 1   48   28    5 o   10.220   2.3300   9.8050   3.3340   10.630   3.2560 -0.8209000 4.660000 
1 1 1   48   28    6 o   4.7260   2.3300   4.7260   2.3300  ?   ?       ?      ? 
1 1 1   48   28    7 o   13.280   2.0910   14.340   2.7440   12.230   3.1560 2.111000 4.182000 
1 1 1   48   28    8 o   6.8060   2.0650   7.3990   3.0600   6.2130   2.7720 1.186000 4.129000 
1 1 1   48   28    9 o   21.820   1.2390   21.240   1.8070   22.400   1.6970 -1.157000 2.479000 
1 1 1   48   28   10 o   9.7370   2.3460   9.5230   3.4830   9.9510   3.1430 -0.4275000 4.692000 
1 1 1   48   28   11 o   22.600   1.1770   24.370   1.5680   20.830   1.7570 3.547000 2.355000 
1 1 1   48   28   12 o   10.750   2.1050   13.700   2.8600   7.8130   3.0880 5.884000 4.209000 
1 1 1   48   28   13 o   22.720   1.1630   21.610   1.7390   23.830   1.5460 -2.215000 2.327000 
1 1 1   48   28   14 o   7.1040   2.1050   7.8460   3.1330   6.3620   2.8130 1.484000 4.211000 
1 1 1   48   28   15 o   8.2220   2.2050   7.4810   3.0750   8.9620   3.1600 -1.481000 4.409000 
1 1 1   48   28   16 o   5.3240   1.7650   5.4050   2.5080   5.2440   2.4820 0.1603000 3.529000 
1 1 1   48   28   17 o   6.3980   1.9980   6.1200   2.7560   6.6750   2.8940 -0.5551000 3.996000 
1 1 1   48   28   18 o   9.9110   2.2710   10.620   3.2430   9.2070   3.1800 1.408000 4.542000 
1 1 1   48   28   19 o   8.2300   2.1950   9.1320   3.1760   7.3280   3.0320 1.804000 4.391000 
1 1 1   48   29    0 o   16.250   2.3260   16.250   2.3260   16.250   2.3260 0.000000 0.000000 
1 1 1   48   29    1 o   16.330   1.7660   13.530   2.8980   19.130   2.0170 -5.606000 3.531000 
1 1 1   48   29    2 o   10.690   2.2880   12.150   3.1810   9.2370   3.2890 2.913000 4.576000 
1 1 1   48   29    3 f   10.020   2.0710   13.350   2.9080   6.6930   2.9500 6.655000 4.142000 
1 1 1   48   29    4 o   10.560   2.0180   7.1170   2.9910   14.010   2.7110 -6.894000 4.037000 
1 1 1   48   29    5 o   12.170   2.1260   10.580   3.2840   13.760   2.7000 -3.185000 4.252000 
1 1 1   48   29    6 o   10.710   2.2300   8.8620   3.4070   12.560   2.8790 -3.696000 4.461000 
1 1 1   48   29    7 o   20.830   1.3050   20.010   2.0060   21.640   1.6690 -1.637000 2.609000 
1 1 1   48   29    8 o   10.240   2.2730   11.350   3.1920   9.1330   3.2360 2.221000 4.545000 
1 1 1   48   29    9 o   13.470   1.9580   13.390   2.8380   13.560   2.6970 -0.1689000 3.915000 
1 1 1   48   29   10 o   18.410   1.4870   18.480   2.1610   18.340   2.0420 0.1449000 2.974000 
1 1 1   48   29   11 o   6.4430   2.0100   6.3140   2.8620   6.5730   2.8230 -0.2589000 4.020000 
1 1 1   48   29   12 o   9.4740   2.2060   7.9420   3.1120   11.010   3.1270 -3.063000 4.412000 
1 1 1   48   29   13 o   15.680   1.8020   20.650   1.8500   10.710   3.0920 9.941000 3.603000 
1 1 1   48   29   14 o   7.9790   2.1120   6.4070   2.8100   9.5510   3.1540 -3.144000 4.225000 
1 1 1   48   29   15 o   6.6770   2.0440   6.6500   2.9110   6.7040   2.8710 -0.5466000E-01 4.089000 
1 1 1   48   29   16 o   8.9060   2.2500   8.7250   3.2280   9.0880   3.1340 -0.3633000 4.499000 
1 1 1   48   29   17 o   9.6040   2.2600   10.850   3.2820   8.3560   3.1090 2.495000 4.520000 
1 1 1   48   30    0 o   7.2540   3.1140   7.2540   3.1140   7.2540   3.1140 0.000000 0.000000 
1 1 1   48   30    1 o   19.290   1.4800   19.740   2.0570   18.840   2.1280 0.9001000 2.960000 
1 1 1   48   30    2 o   9.2790   2.0270   6.1610   2.7960   12.400   2.9350 -6.236000 4.054000 
1 1 1   48   30    3 o   16.120   1.7480   18.220   2.1670   14.020   2.7420 4.194000 3.495000 
1 1 1   48   30    4 o   12.010   2.2610   12.470   3.1670   11.560   3.2280 0.9076000 4.523000 
1 1 1   48   30    5 o   9.5460   2.2800   8.5380   3.2150   10.550   3.2340 -2.015000 4.560000 
1 1 1   48   30    6 o   24.450   1.1310   23.410   1.6730   25.500   1.5240 -2.087000 2.263000 
1 1 1   48   30    7 o   15.480   1.9310   15.160   2.8380   15.790   2.6210 -0.6355000 3.863000 
1 1 1   48   30    8 o   8.6940   2.3320   8.5390   3.3720   8.8490   3.2230 -0.3101000 4.665000 
1 1 1   48   30    9 o   20.270   1.4950   19.820   2.2330   20.730   1.9900 -0.9147000 2.991000 
1 1 1   48   30   10 f   8.3300   2.3030   8.7690   3.3910   7.8910   3.1170 0.8787000 4.606000 
1 1 1   48   30   11 o   14.440   2.0710   11.330   3.5020   17.550   2.2120 -6.220000 4.142000 
1 1 1   48   30   12 o   9.8210   2.3070   12.290   3.3850   7.3530   3.1350 4.935000 4.613000 
1 1 1   48   30   13 o   6.9690   2.1900   6.3870   3.0010   7.5500   3.1920 -1.163000 4.381000 
1 1 1   48   30   14 o   15.290   2.3870   15.160   3.8330   15.420   2.8470 -0.2591000 4.775000 
1 1 1   48   31    0 o   9.4280   3.8030   9.4280   3.8030   9.4280   3.8030 0.000000 0.000000 
1 1 1   48   31    1 o   13.370   2.7260   14.470   3.5750   12.270   4.1160 2.202000 5.451000 
1 1 1   48   31    2 o   9.6990   2.7180   8.6860   3.6770   10.710   4.0030 -2.026000 5.436000 
1 1 1   48   31    3 o   9.1510   3.6740  ?   ?    9.1510   3.6740      ?      ? 
1 1 1   48   31    4 o   10.670   2.5990   7.8460   3.4390   13.490   3.8980 -5.649000 5.198000 
1 1 1   48   31    5 o   20.260   2.6840   20.550   4.5260   19.970   2.8840 0.5765000 5.367000 
1 1 1   48   31    6 o   16.330   2.9240   14.650   5.0810   18.000   2.8940 -3.349000 5.847000 
1 1 1   48   31    7 o   8.1720   2.6220   8.7440   3.9970   7.5990   3.3960 1.145000 5.245000 
1 1 1   48   31    8 o   8.4640   2.7110   8.8840   4.1550   8.0440   3.4820 0.8400000 5.421000 
1 1 1   48   31    9 o   14.970   3.5970  ?   ?    14.970   3.5970      ?      ? 
1 1 1   48   31   10 o   8.3180   3.5440  ?   ?    8.3180   3.5440      ?      ? 
1 1 1   48   31   11 o   9.0880   3.6360  ?   ?    9.0880   3.6360      ?      ? 
1 1 1   49    0    0 o  107.700   1.2170  107.700   1.2170  107.700   1.2170 0.000000 0.000000 
1 1 1   49    0    1 o   25.870   1.6420   25.870   1.6420   25.870   1.6420 0.000000 0.000000 
1 1 1   49    0    2 o   46.910   1.0450   46.910   1.0450   46.910   1.0450 0.000000 0.000000 
1 1 1   49    0    3 o   13.520   3.1580   13.520   3.1580   13.520   3.1580 0.000000 0.000000 
1 1 1   49    0    4 o   42.350   1.0970   42.350   1.0970   42.350   1.0970 0.000000 0.000000 
1 1 1   49    0    5 f   22.580   1.8920   22.580   1.8920   22.580   1.8920 0.000000 0.000000 
1 1 1   49    0    6 o   14.910   2.8600   14.910   2.8600   14.910   2.8600 0.000000 0.000000 
1 1 1   49    0    7 o   39.180   1.1370   39.180   1.1370   39.180   1.1370 0.000000 0.000000 
1 1 1   49    0    8 o   45.520   1.0100   45.520   1.0100   45.520   1.0100 0.000000 0.000000 
1 1 1   49    0    9 o   9.5570   3.3820   9.5570   3.3820   9.5570   3.3820 0.000000 0.000000 
1 1 1   49    0   10 o   64.160   0.8386   64.160   0.8386   64.160   0.8386 0.000000 0.000000 
1 1 1   49    0   11 o   53.070   0.9224   53.070   0.9224   53.070   0.9224 0.000000 0.000000 
1 1 1   49    0   12 o   27.090   1.4700   27.090   1.4700   27.090   1.4700 0.000000 0.000000 
1 1 1   49    0   13 o   31.670   1.3290   31.670   1.3290   31.670   1.3290 0.000000 0.000000 
1 1 1   49    0   14 o   8.8020   3.3090   8.8020   3.3090   8.8020   3.3090 0.000000 0.000000 
1 1 1   49    0   15 o   31.870   1.2970   31.870   1.2970   31.870   1.2970 0.000000 0.000000 
1 1 1   49    0   16 o   9.4020   3.6700   9.4020   3.6700   9.4020   3.6700 0.000000 0.000000 
1 1 1   49    0   17 o   5.3570   2.5630   5.3570   2.5630   5.3570   2.5630 0.000000 0.000000 
1 1 1   49    0   18 o   38.630   1.0900   38.630   1.0900   38.630   1.0900 0.000000 0.000000 
1 1 1   49    0   19 o   13.310   2.7620   13.310   2.7620   13.310   2.7620 0.000000 0.000000 
1 1 1   49    0   20 o   6.1710   2.7840   6.1710   2.7840   6.1710   2.7840 0.000000 0.000000 
1 1 1   49    0   21 o   20.480   2.6600   20.480   2.6600   20.480   2.6600 0.000000 0.000000 
1 1 1   49    0   22 o   28.360   1.4080   28.360   1.4080   28.360   1.4080 0.000000 0.000000 
1 1 1   49    0   23 o   7.3820   3.0440   7.3820   3.0440   7.3820   3.0440 0.000000 0.000000 
1 1 1   49    0   24 o   71.710   0.7861   71.710   0.7861   71.710   0.7861 0.000000 0.000000 
1 1 1   49    0   25 o   13.750   2.8130   13.750   2.8130   13.750   2.8130 0.000000 0.000000 
1 1 1   49    0   26 o   7.8720   3.1120   7.8720   3.1120   7.8720   3.1120 0.000000 0.000000 
1 1 1   49    0   27 f   5.8310   2.7200   5.8310   2.7200   5.8310   2.7200 0.000000 0.000000 
1 1 1   49    0   28 o   23.390   1.7420   23.390   1.7420   23.390   1.7420 0.000000 0.000000 
1 1 1   49    0   29 o   14.540   2.9310   14.540   2.9310   14.540   2.9310 0.000000 0.000000 
1 1 1   49    0   30 o   5.9300   2.7260   5.9300   2.7260   5.9300   2.7260 0.000000 0.000000 
1 1 1   49    0   31 o   11.680   3.2250   11.680   3.2250   11.680   3.2250 0.000000 0.000000 
1 1 1   49    0   32 o   6.6820   2.9440   6.6820   2.9440   6.6820   2.9440 0.000000 0.000000 
1 1 1   49    0   33 o   6.1770   2.7990   6.1770   2.7990   6.1770   2.7990 0.000000 0.000000 
1 1 1   49    0   34 f   7.2690   3.0560   7.2690   3.0560   7.2690   3.0560 0.000000 0.000000 
1 1 1   49    0   35 o   13.500   2.8950   13.500   2.8950   13.500   2.8950 0.000000 0.000000 
1 1 1   49    1    0 o   88.590   0.8157   88.590   0.8157   88.590   0.8157 0.000000 0.000000 
1 1 1   49    1    1 o   17.450   1.7780   18.030   2.4810   16.860   2.5470 1.177000 3.555000 
1 1 1   49    1    2 o   60.710   0.6362   60.780   0.9036   60.650   0.8960 0.1296000 1.272000 
1 1 1   49    1    3 o   18.420   1.7550   15.470   2.8050   21.370   2.1090 -5.897000 3.509000 
1 1 1   49    1    4 f   34.350   0.9153   32.840   1.3490   35.870   1.2370 -3.031000 1.831000 
1 1 1   49    1    5 o   33.010   0.9416   32.600   1.3540   33.430   1.3080 -0.8287000 1.883000 
1 1 1   49    1    6 o   26.480   1.1440   26.570   1.5890   26.390   1.6460 0.1733000 2.288000 
1 1 1   49    1    7 o   45.740   0.7171   45.470   1.0290   46.020   0.9992 -0.5557000 1.434000 
1 1 1   49    1    8 o   30.850   0.9919   29.160   1.4510   32.530   1.3530 -3.370000 1.984000 
1 1 1   49    1    9 o   18.360   1.6110   17.810   2.3710   18.900   2.1810 -1.090000 3.222000 
1 1 1   49    1   10 o   58.370   0.6204   57.260   0.8805   59.490   0.8742 -2.230000 1.241000 
1 1 1   49    1   11 o   42.890   0.7499   43.600   1.0530   42.180   1.0680 1.420000 1.500000 
1 1 1   49    1   12 o   18.490   1.5440   17.940   2.3170   19.040   2.0420 -1.092000 3.088000 
1 1 1   49    1   13 o   36.350   0.8305   35.930   1.1890   36.770   1.1600 -0.8339000 1.661000 
1 1 1   49    1   14 f   5.6050   1.8740   5.1490   2.4900   6.0620   2.8010 -0.9137000 3.748000 
1 1 1   49    1   15 o   30.260   1.0350   30.240   1.5100   30.280   1.4150 -0.3589000E-01 2.069000 
1 1 1   49    1   16 o   21.260   1.4810   21.040   2.1290   21.490   2.0590 -0.4486000 2.962000 
1 1 1   49    1   17 o   10.280   2.3300   8.5780   3.4080   11.980   3.1780 -3.403000 4.660000 
1 1 1   49    1   18 o   44.720   0.6910   44.370   0.9829   45.060   0.9715 -0.6903000 1.382000 
1 1 1   49    1   19 o   17.510   1.4910   17.710   2.0790   17.310   2.1370 0.3918000 2.981000 
1 1 1   49    1   20 o   4.8110   1.6580   4.3020   2.1430   5.3200   2.5310 -1.018000 3.317000 
1 1 1   49    1   21 o   13.860   1.8010   5.4500   2.6760   22.280   2.4120 -16.83000 3.603000 
1 1 1   49    1   22 o   36.550   0.7880   35.530   1.1430   37.560   1.0850 -2.031000 1.576000 
1 1 1   49    1   23 o   6.2330   1.9640   6.9840   2.9670   5.4820   2.5750 1.502000 3.929000 
1 1 1   49    1   24 o   48.530   0.6435   48.730   0.9236   48.340   0.8965 0.3858000 1.287000 
1 1 1   49    1   25 o   11.540   2.2000   10.850   3.1910   12.230   3.0280 -1.379000 4.399000 
1 1 1   49    1   26 o   17.750   1.5310   19.860   1.8440   15.640   2.4450 4.216000 3.062000 
1 1 1   49    1   27 o   6.7450   2.0860   6.2290   2.8190   7.2610   3.0770 -1.031000 4.173000 
1 1 1   49    1   28 o   15.370   2.0780   12.060   3.5200   18.690   2.2080 -6.631000 4.155000 
1 1 1   49    1   29 o   12.030   2.3050   13.090   3.1260   10.970   3.3890 2.123000 4.611000 
1 1 1   49    1   30 o   8.8700   2.2640   9.6570   3.2200   8.0830   3.1820 1.574000 4.527000 
1 1 1   49    1   31 o   11.840   2.2430   12.730   3.0620   10.950   3.2790 1.777000 4.487000 
1 1 1   49    1   32 o   5.3490   1.7990   5.8020   2.6900   4.8960   2.3880 0.9060000 3.597000 
1 1 1   49    1   33 o   9.1480   2.2720   7.8460   3.1420   10.450   3.2820 -2.605000 4.544000 
1 1 1   49    1   34 o   9.5880   2.2770   8.4150   3.2230   10.760   3.2190 -2.345000 4.555000 
1 1 1   49    1   35 o   7.9870   2.2250   8.6550   3.2150   7.3190   3.0760 1.337000 4.450000 
1 1 1   49    2    0 o   61.620   0.8533   61.620   0.8533   61.620   0.8533 0.000000 0.000000 
1 1 1   49    2    1 o   21.880   1.4400   25.060   1.7680   18.690   2.2730 6.366000 2.880000 
1 1 1   49    2    2 o   60.270   0.6261   61.040   0.8938   59.510   0.8769 1.529000 1.252000 
1 1 1   49    2    3 o   13.650   2.2230   11.800   3.3490   15.490   2.9240 -3.696000 4.446000 
1 1 1   49    2    4 o   53.590   0.6538   53.130   0.9388   54.060   0.9101 -0.9278000 1.308000 
1 1 1   49    2    5 o   13.030   2.2010   15.700   2.7720   10.350   3.4200 5.347000 4.403000 
1 1 1   49    2    6 o   14.780   2.0560   12.040   3.2870   17.520   2.4720 -5.483000 4.112000 
1 1 1   49    2    7 o   21.640   1.3920   22.140   1.9230   21.140   2.0140 1.005000 2.785000 
1 1 1   49    2    8 o   27.500   1.1010   25.860   1.6310   29.130   1.4800 -3.274000 2.202000 
1 1 1   49    2    9 o   22.820   1.3120   23.250   1.8210   22.400   1.8880 0.8483000 2.623000 
1 1 1   49    2   10 o   47.410   0.6990   45.840   1.0110   48.980   0.9656 -3.137000 1.398000 
1 1 1   49    2   11 o   19.330   1.5190   20.590   2.0540   18.070   2.2380 2.518000 3.038000 
1 1 1   49    2   12 o   9.3130   2.3550   10.240   3.4040   8.3850   3.2540 1.857000 4.709000 
1 1 1   49    2   13 o   34.080   0.8496   34.030   1.2010   34.140   1.2020 -0.1120000 1.699000 
1 1 1   49    2   14 o   9.7420   2.2060   12.390   3.1650   7.0940   3.0730 5.296000 4.411000 
1 1 1   49    2   15 o   26.900   1.0940   26.430   1.5440   27.370   1.5490 -0.9395000 2.187000 
1 1 1   49    2   16 o   23.140   1.2540   21.260   1.9320   25.010   1.6000 -3.752000 2.509000 
1 1 1   49    2   17 o   5.6870   1.8870   5.4140   2.5840   5.9610   2.7500 -0.5468000 3.773000 
1 1 1   49    2   18 o   39.980   0.7484   39.580   1.0700   40.390   1.0470 -0.8134000 1.497000 
1 1 1   49    2   19 o   10.060   2.1470   12.480   2.9950   7.6420   3.0780 4.837000 4.295000 
1 1 1   49    2   20 o   6.0970   1.9130   7.7240   3.1240   4.4690   2.2100 3.254000 3.827000 
1 1 1   49    2   21 o   21.410   2.0500   29.200   1.9090   13.610   3.6290 15.59000 4.100000 
1 1 1   49    2   22 o   40.860   1.0300   37.940   1.5450   43.780   1.3640 -5.837000 2.061000 
1 1 1   49    2   23 o   7.2210   2.0230   9.1510   3.1640   5.2910   2.5210 3.861000 4.045000 
1 1 1   49    2   24 o   24.190   1.1140   25.380   1.5330   23.000   1.6170 2.379000 2.228000 
1 1 1   49    2   25 o   5.8940   1.9110   5.3750   2.5350   6.4140   2.8620 -1.040000 3.823000 
1 1 1   49    2   26 o   14.890   1.7960   15.170   2.5320   14.610   2.5480 0.5569000 3.593000 
1 1 1   49    2   27 o   6.7910   2.0860   7.8130   3.1400   5.7690   2.7470 2.044000 4.172000 
1 1 1   49    2   28 o   16.310   1.9570   17.380   2.3450   15.230   3.1340 2.152000 3.915000 
1 1 1   49    2   29 o   11.460   2.4480   13.810   3.3400   9.1120   3.5800 4.703000 4.896000 
1 1 1   49    2   30 o   36.030   0.8216   35.950   1.1560   36.100   1.1680 -0.1483000 1.643000 
1 1 1   49    2   31 o   23.490   1.1850   22.030   1.7510   24.960   1.5970 -2.924000 2.370000 
1 1 1   49    2   32 o   11.840   2.0960   14.880   2.6280   8.8060   3.2660 6.069000 4.192000 
1 1 1   49    2   33 o   11.020   2.2860   10.570   3.2410   11.460   3.2260 -0.8908000 4.573000 
1 1 1   49    2   34 o   11.130   2.2280   12.260   3.0660   10.010   3.2320 2.244000 4.455000 
1 1 1   49    2   35 o   10.300   2.3110   9.5750   3.2690   11.020   3.2660 -1.444000 4.621000 
1 1 1   49    3    0 o   59.900   0.8706   59.900   0.8706   59.900   0.8706 0.000000 0.000000 
1 1 1   49    3    1 o   30.290   1.0220   30.520   1.4700   30.060   1.4180 0.4531000 2.043000 
1 1 1   49    3    2 o   53.110   0.6631   53.690   0.9302   52.530   0.9452 1.166000 1.326000 
1 1 1   49    3    3 o   10.440   2.3360   8.4330   3.3220   12.450   3.2860 -4.018000 4.673000 
1 1 1   49    3    4 o   30.520   1.0000   30.980   1.4230   30.060   1.4070 0.9210000 2.001000 
1 1 1   49    3    5 o   55.960   0.6398   55.520   0.9021   56.400   0.9076 -0.8839000 1.280000 
1 1 1   49    3    6 o   32.800   0.9441   31.980   1.3640   33.620   1.3060 -1.636000 1.888000 
1 1 1   49    3    7 o   44.430   0.7347   44.140   1.0290   44.720   1.0490 -0.5837000 1.469000 
1 1 1   49    3    8 f   38.960   0.8126   38.440   1.1610   39.480   1.1370 -1.040000 1.625000 
1 1 1   49    3    9 o   17.500   1.7280   17.380   2.4540   17.610   2.4340 -0.2344000 3.456000 
1 1 1   49    3   10 o   39.730   0.7844   41.370   1.0940   38.090   1.1240 3.276000 1.569000 
1 1 1   49    3   11 o   28.420   1.0230   28.920   1.4330   27.920   1.4620 1.003000 2.047000 
1 1 1   49    3   12 o   10.120   2.3880   10.060   3.4200   10.180   3.3340 -0.1216000 4.776000 
1 1 1   49    3   13 o   15.780   1.8020   16.220   2.4630   15.340   2.6310 0.8855000 3.604000 
1 1 1   49    3   14 o   23.520   1.2280   23.180   1.7540   23.860   1.7190 -0.6794000 2.456000 
1 1 1   49    3   15 o   15.240   2.0780   15.040   3.1160   15.450   2.7510 -0.4063000 4.156000 
1 1 1   49    3   16 o   24.530   1.1930   25.430   1.6630   23.620   1.7120 1.807000 2.387000 
1 1 1   49    3   17 o   5.0320   1.7260   4.8140   2.3590   5.2490   2.5210 -0.4351000 3.453000 
1 1 1   49    3   18 o   31.600   0.9025   30.890   1.3060   32.320   1.2460 -1.426000 1.805000 
1 1 1   49    3   19 o   6.0300   1.9460   6.1300   2.7920   5.9300   2.7120 0.2005000 3.892000 
1 1 1   49    3   20 o   16.550   1.6350   16.970   2.2980   16.120   2.3270 0.8475000 3.271000 
1 1 1   49    3   21 o   22.520   1.9390   29.150   1.9170   15.890   3.3720 13.26000 3.879000 
1 1 1   49    3   22 o   30.510   1.2350   31.050   1.6780   29.970   1.8120 1.079000 2.470000 
1 1 1   49    3   23 o   14.090   1.9040   14.680   2.5660   13.510   2.8130 1.169000 3.807000 
1 1 1   49    3   24 o   15.820   1.7050   15.810   2.4520   15.840   2.3700 -0.3028000E-01 3.410000 
1 1 1   49    3   25 o   6.7270   2.0610   7.2130   3.0090   6.2410   2.8170 0.9719000 4.122000 
1 1 1   49    3   26 o   15.550   1.7360   14.990   2.5710   16.110   2.3340 -1.121000 3.472000 
1 1 1   49    3   27 o   9.1620   2.3300   7.2090   3.0520   11.110   3.5220 -3.905000 4.661000 
1 1 1   49    3   28 o   18.450   1.7690   20.250   2.0550   16.650   2.8810 3.599000 3.539000 
1 1 1   49    3   29 o   14.220   2.3550   16.070   2.9450   12.370   3.6760 3.696000 4.710000 
1 1 1   49    3   30 o   42.940   0.7149   42.570   1.0040   43.310   1.0180 -0.7379000 1.430000 
1 1 1   49    3   31 o   16.370   1.7180   17.080   2.3120   15.670   2.5420 1.417000 3.436000 
1 1 1   49    3   32 o   7.4740   2.1800   7.2370   3.0320   7.7120   3.1330 -0.4746000 4.360000 
1 1 1   49    3   33 o   6.4910   2.0300   6.8050   2.9360   6.1770   2.8050 0.6276000 4.061000 
1 1 1   49    3   34 o   8.4530   2.2500   9.4190   3.2580   7.4870   3.1050 1.931000 4.500000 
1 1 1   49    3   35 o   15.850   2.2010   16.700   2.9690   15.000   3.2490 1.703000 4.401000 
1 1 1   49    4    0 o   12.680   3.2790   12.680   3.2790   12.680   3.2790 0.000000 0.000000 
1 1 1   49    4    1 o   19.600   1.5420   18.630   2.2650   20.580   2.0940 -1.951000 3.085000 
1 1 1   49    4    2 o   55.540   0.6525   56.110   0.9160   54.980   0.9294 1.125000 1.305000 
1 1 1   49    4    3 o   9.8300   2.4080   8.9370   3.4070   10.720   3.4030 -1.787000 4.816000 
1 1 1   49    4    4 o   10.570   2.3300   8.9870   3.3460   12.160   3.2420 -3.170000 4.659000 
1 1 1   49    4    5 o   48.460   0.6868   48.760   0.9709   48.150   0.9717 0.6102000 1.374000 
1 1 1   49    4    6 f   28.180   1.0700   26.300   1.6220   30.060   1.3950 -3.760000 2.140000 
1 1 1   49    4    7 o   34.210   0.8871   33.960   1.2610   34.460   1.2480 -0.4948000 1.774000 
1 1 1   49    4    8 o   25.390   1.1610   26.740   1.5880   24.050   1.6940 2.689000 2.322000 
1 1 1   49    4    9 o   11.440   2.2990   12.770   3.1440   10.120   3.3550 2.649000 4.597000 
1 1 1   49    4   10 o   27.550   1.0790   27.350   1.5490   27.760   1.5020 -0.4124000 2.158000 
1 1 1   49    4   11 o   35.710   0.8414   33.630   1.2450   37.790   1.1330 -4.159000 1.683000 
1 1 1   49    4   12 o   13.780   2.1030   11.450   3.3180   16.110   2.5850 -4.661000 4.206000 
1 1 1   49    4   13 o   16.210   1.7960   16.220   2.5440   16.200   2.5370 0.1700000E-01 3.593000 
1 1 1   49    4   14 o   14.560   1.9720   14.270   2.8190   14.840   2.7580 -0.5675000 3.944000 
1 1 1   49    4   15 o   15.910   1.9610   15.050   3.1000   16.770   2.4020 -1.715000 3.922000 
1 1 1   49    4   16 o   5.2120   1.7770   4.6800   2.3150   5.7440   2.6970 -1.064000 3.554000 
1 1 1   49    4   17 o   23.800   1.2920   23.420   1.7160   24.180   1.9310 -0.7517000 2.583000 
1 1 1   49    4   18 o   28.500   0.9775   30.240   1.3070   26.750   1.4540 3.490000 1.955000 
1 1 1   49    4   19 o   7.9870   2.2200   7.4820   3.0530   8.4910   3.2250 -1.009000 4.441000 
1 1 1   49    4   20 o   39.900   0.7349   39.710   1.0540   40.090   1.0250 -0.3826000 1.470000 
1 1 1   49    4   21 o   24.600   1.3560   26.110   1.7890   23.090   2.0390 3.017000 2.713000 
1 1 1   49    4   22 o   23.290   1.1730   22.960   1.6810   23.620   1.6370 -0.6549000 2.346000 
1 1 1   49    4   23 o   25.050   1.0830   26.110   1.4560   23.980   1.6030 2.123000 2.165000 
1 1 1   49    4   24 o   32.600   0.8484   32.720   1.2080   32.480   1.1910 0.2423000 1.697000 
1 1 1   49    4   25 o   7.0290   2.1010   6.1850   2.7890   7.8730   3.1430 -1.687000 4.202000 
1 1 1   49    4   26 o   35.300   0.8012   34.990   1.1320   35.610   1.1340 -0.6195000 1.602000 
1 1 1   49    4   27 o   7.4770   2.1530   6.0910   2.7840   8.8630   3.2860 -2.772000 4.307000 
1 1 1   49    4   28 o   19.790   1.5710   19.170   2.1840   20.410   2.2600 -1.238000 3.143000 
1 1 1   49    4   29 o   31.780   0.9522   29.380   1.3960   34.190   1.2960 -4.807000 1.904000 
1 1 1   49    4   30 o   18.530   1.5560   20.230   1.9300   16.820   2.4400 3.411000 3.111000 
1 1 1   49    4   31 o   14.000   1.9960   15.430   2.5650   12.560   3.0610 2.877000 3.993000 
1 1 1   49    4   32 o   16.080   1.7620   13.880   2.8220   18.280   2.1120 -4.398000 3.525000 
1 1 1   49    4   33 o   7.3110   2.1220   6.0540   2.7550   8.5680   3.2290 -2.514000 4.244000 
1 1 1   49    4   34 o   9.5200   2.2790   8.2370   3.1800   10.800   3.2650 -2.566000 4.558000 
1 1 1   49    5    0 o   6.9030   3.0350   6.9030   3.0350   6.9030   3.0350 0.000000 0.000000 
1 1 1   49    5    1 o   19.940   1.5430   18.110   2.3380   21.760   2.0140 -3.654000 3.086000 
1 1 1   49    5    2 o   60.740   0.6276   61.010   0.8915   60.460   0.8838 0.5491000 1.255000 
1 1 1   49    5    3 o   22.430   1.3830   22.850   1.9590   22.000   1.9530 0.8457000 2.766000 
1 1 1   49    5    4 o   16.760   1.8470   14.370   2.9680   19.150   2.1980 -4.783000 3.693000 
1 1 1   49    5    5 o   22.010   1.3600   22.100   1.9480   21.930   1.8980 0.1786000 2.719000 
1 1 1   49    5    6 o   10.520   2.3010   12.480   3.1820   8.5500   3.3240 3.930000 4.602000 
1 1 1   49    5    7 o   24.160   1.2240   23.770   1.7760   24.550   1.6840 -0.7805000 2.447000 
1 1 1   49    5    8 o   11.020   2.3150   9.3400   3.3720   12.690   3.1720 -3.353000 4.629000 
1 1 1   49    5    9 o   9.1110   2.3040   7.6840   3.1820   10.540   3.3320 -2.854000 4.607000 
1 1 1   49    5   10 o   22.870   1.2910   24.670   1.6480   21.080   1.9860 3.589000 2.581000 
1 1 1   49    5   11 o   22.030   1.3410   20.820   2.0020   23.240   1.7860 -2.416000 2.683000 
1 1 1   49    5   12 o   17.130   1.7210   15.900   2.5930   18.360   2.2620 -2.466000 3.441000 
1 1 1   49    5   13 o   5.8740   1.9320   5.3950   2.5830   6.3530   2.8750 -0.9583000 3.865000 
1 1 1   49    5   14 o   8.2690   2.2870   7.3460   3.1920   9.1910   3.2750 -1.845000 4.574000 
1 1 1   49    5   15 o   12.770   2.1330   10.580   3.3020   14.960   2.7020 -4.382000 4.266000 
1 1 1   49    5   16 o   6.2630   2.0190   6.2910   2.8640   6.2340   2.8470 0.5753000E-01 4.038000 
1 1 1   49    5   17 o   20.630   1.3940   19.680   2.0630   21.580   1.8760 -1.899000 2.789000 
1 1 1   49    5   18 o   39.940   0.7393   39.730   1.0460   40.140   1.0450 -0.4090000 1.479000 
1 1 1   49    5   19 o   19.850   1.3580   19.970   1.8360   19.730   2.0010 0.2364000 2.715000 
1 1 1   49    5   20 o   51.710   0.6599   52.010   1.0010   51.420   0.8604 0.5911000 1.320000 
1 1 1   49    5   21 o   18.690   1.9190   25.390   1.7240   12.000   3.4280 13.39000 3.837000 
1 1 1   49    5   22 o   10.070   2.2840   10.350   3.2230   9.7850   3.2370 0.5626000 4.568000 
1 1 1   49    5   23 f   18.370   1.4500   19.240   1.9020   17.490   2.1900 1.751000 2.900000 
1 1 1   49    5   24 o   45.140   0.6653   45.220   0.9503   45.060   0.9314 0.1584000 1.331000 
1 1 1   49    5   25 o   17.610   1.5370   17.090   2.2170   18.130   2.1300 -1.038000 3.074000 
1 1 1   49    5   26 o   27.240   1.0190   27.190   1.4340   27.300   1.4470 -0.1116000 2.038000 
1 1 1   49    5   27 o   19.350   1.4060   19.690   1.9930   19.000   1.9840 0.6944000 2.813000 
1 1 1   49    5   28 o   27.570   1.0580   28.650   1.4450   26.490   1.5470 2.166000 2.117000 
1 1 1   49    5   29 o   21.630   1.4730   21.010   2.2440   22.250   1.9110 -1.238000 2.947000 
1 1 1   49    5   30 o   9.5310   2.2870   10.970   3.2590   8.0900   3.2090 2.881000 4.574000 
1 1 1   49    5   31 o   12.240   2.1750   13.220   2.9320   11.250   3.2150 1.971000 4.351000 
1 1 1   49    5   32 o   19.660   1.3890   20.940   1.8360   18.380   2.0840 2.561000 2.778000 
1 1 1   49    5   33 f   15.280   1.8100   14.410   2.7180   16.150   2.3920 -1.743000 3.621000 
1 1 1   49    5   34 o   12.900   2.0970   14.770   2.6730   11.020   3.2330 3.753000 4.194000 
1 1 1   49    6    0 o   17.360   2.5300   17.360   2.5300   17.360   2.5300 0.000000 0.000000 
1 1 1   49    6    1 o   20.950   1.4720   19.020   2.2810   22.880   1.8620 -3.854000 2.944000 
1 1 1   49    6    2 o   15.520   2.0090   15.690   2.8360   15.360   2.8460 0.3303000 4.018000 
1 1 1   49    6    3 o   16.280   1.9030   17.200   2.4860   15.370   2.8830 1.831000 3.807000 
1 1 1   49    6    4 o   49.990   0.6804   49.790   0.9640   50.190   0.9605 -0.3986000 1.361000 
1 1 1   49    6    5 o   17.900   1.7370   16.610   2.6800   19.190   2.2110 -2.573000 3.474000 
1 1 1   49    6    6 o   35.930   0.8677   35.330   1.2280   36.540   1.2260 -1.206000 1.735000 
1 1 1   49    6    7 o   40.150   0.7981   39.660   1.1560   40.640   1.1010 -0.9787000 1.596000 
1 1 1   49    6    8 o   10.780   2.3390   12.280   3.2190   9.2930   3.3940 2.983000 4.677000 
1 1 1   49    6    9 o   7.0830   2.1450   8.3720   3.3160   5.7950   2.7220 2.577000 4.290000 
1 1 1   49    6   10 o   31.220   0.9640   30.770   1.3620   31.670   1.3640 -0.8970000 1.928000 
1 1 1   49    6   11 o   7.7440   2.2790   7.6070   3.2030   7.8800   3.2440 -0.2733000 4.559000 
1 1 1   49    6   12 o   36.640   0.8403   37.560   1.1630   35.730   1.2140 1.828000 1.681000 
1 1 1   49    6   13 f   13.960   2.0070   16.870   2.3440   11.050   3.2570 5.821000 4.013000 
1 1 1   49    6   14 f   21.850   1.2970   21.280   1.8930   22.420   1.7730 -1.141000 2.594000 
1 1 1   49    6   15 o   20.700   1.4110   19.180   2.1330   22.220   1.8480 -3.037000 2.822000 
1 1 1   49    6   16 o   20.160   1.5340   17.220   2.3620   23.110   1.9570 -5.890000 3.067000 
1 1 1   49    6   17 o   30.480   0.9390   30.950   1.3210   30.000   1.3350 0.9482000 1.878000 
1 1 1   49    6   18 o   29.010   0.9577   29.400   1.3220   28.610   1.3860 0.7887000 1.915000 
1 1 1   49    6   19 o   40.220   0.7310   39.870   1.0180   40.570   1.0500 -0.6956000 1.462000 
1 1 1   49    6   20 o   31.860   0.9177   33.450   1.1640   30.280   1.4190 3.175000 1.835000 
1 1 1   49    6   21 o   15.860   1.8030   12.890   2.8610   18.820   2.1940 -5.933000 3.606000 
1 1 1   49    6   22 o   6.6390   2.0090   5.1880   2.4640   8.0890   3.1750 -2.901000 4.019000 
1 1 1   49    6   23 o   8.9760   2.2020   9.8380   3.0650   8.1130   3.1620 1.725000 4.404000 
1 1 1   49    6   24 o   44.510   0.6810   44.180   0.9663   44.850   0.9598 -0.6727000 1.362000 
1 1 1   49    6   25 o   26.810   1.0440   28.570   1.3820   25.040   1.5640 3.528000 2.087000 
1 1 1   49    6   26 o   24.500   1.1370   23.970   1.6510   25.030   1.5640 -1.058000 2.274000 
1 1 1   49    6   27 o   35.650   0.8410   36.180   1.1830   35.110   1.1950 1.075000 1.682000 
1 1 1   49    6   28 o   50.290   0.7133   52.120   1.0720   48.450   0.9409 3.669000 1.427000 
1 1 1   49    6   29 o   5.8570   1.9410   6.0940   2.8200   5.6200   2.6670 0.4747000 3.881000 
1 1 1   49    6   30 o   11.060   2.2950   12.140   3.1910   9.9880   3.3000 2.150000 4.591000 
1 1 1   49    6   31 o   14.430   1.9510   16.870   2.3200   11.990   3.1370 4.880000 3.902000 
1 1 1   49    6   32 o   27.180   1.0170   25.360   1.5230   29.000   1.3480 -3.636000 2.034000 
1 1 1   49    6   33 o   15.510   1.7780   16.210   2.3900   14.810   2.6330 1.403000 3.556000 
1 1 1   49    6   34 o   15.920   1.7310   15.930   2.4340   15.910   2.4630 0.2077000E-01 3.463000 
1 1 1   49    7    0 o   30.560   1.4620   30.560   1.4620   30.560   1.4620 0.000000 0.000000 
1 1 1   49    7    1 o   13.500   2.2520   12.880   3.3150   14.120   3.0490 -1.239000 4.504000 
1 1 1   49    7    2 o   30.520   1.0050   32.480   1.3490   28.570   1.4910 3.906000 2.010000 
1 1 1   49    7    3 o   15.970   1.9170   17.590   2.4500   14.350   2.9480 3.239000 3.834000 
1 1 1   49    7    4 f   69.320   0.5885   70.000   0.8324   68.650   0.8322 1.357000 1.177000 
1 1 1   49    7    5 o   20.350   1.5020   21.490   1.9590   19.210   2.2760 2.286000 3.003000 
1 1 1   49    7    6 o   44.510   0.7388   44.500   1.0410   44.530   1.0490 -0.2419000E-01 1.478000 
1 1 1   49    7    7 o   32.840   0.9413   32.880   1.3070   32.800   1.3550 0.7764000E-01 1.883000 
1 1 1   49    7    8 o   35.350   0.8778   35.810   1.2170   34.900   1.2650 0.9126000 1.756000 
1 1 1   49    7    9 o   17.340   1.7450   18.130   2.2780   16.540   2.6440 1.590000 3.490000 
1 1 1   49    7   10 o   37.710   0.8280   38.730   1.1320   36.700   1.2090 2.028000 1.656000 
1 1 1   49    7   11 o   11.310   2.3310   12.080   3.2390   10.540   3.3540 1.540000 4.663000 
1 1 1   49    7   12 o   43.350   0.7294   42.680   1.0530   44.010   1.0100 -1.338000 1.459000 
1 1 1   49    7   13 o   25.630   1.1010   25.860   1.5440   25.390   1.5700 0.4732000 2.202000 
1 1 1   49    7   14 o   15.900   1.8120   16.390   2.4590   15.400   2.6630 0.9896000 3.625000 
1 1 1   49    7   15 o   6.7290   2.1140   6.6690   2.9730   6.7890   3.0070 -0.1202000 4.228000 
1 1 1   49    7   16 o   32.020   0.9136   33.790   1.2410   30.250   1.3410 3.537000 1.827000 
1 1 1   49    7   17 o   38.170   0.7753   38.650   1.0740   37.690   1.1180 0.9535000 1.551000 
1 1 1   49    7   18 o   35.500   0.7939   35.060   1.1100   35.950   1.1350 -0.8902000 1.588000 
1 1 1   49    7   19 o   52.930   0.5935   52.870   0.8404   52.990   0.8382 -0.1175000 1.187000 
1 1 1   49    7   20 o   12.460   2.1010   13.690   2.7450   11.230   3.1820 2.453000 4.202000 
1 1 1   49    7   21 o   10.090   2.2360   12.130   3.0450   8.0450   3.2750 4.083000 4.472000 
1 1 1   49    7   22 o   5.3460   1.7710   6.2760   2.7820   4.4160   2.1940 1.860000 3.543000 
1 1 1   49    7   23 o   8.5820   2.2340   9.0150   3.1830   8.1490   3.1370 0.8661000 4.469000 
1 1 1   49    7   24 o   34.590   0.8013   34.630   1.1230   34.550   1.1440 0.8008000E-01 1.603000 
1 1 1   49    7   25 o   30.210   0.9420   30.820   1.3340   29.590   1.3300 1.233000 1.884000 
1 1 1   49    7   26 f   34.350   0.8736   35.900   1.1940   32.790   1.2750 3.110000 1.747000 
1 1 1   49    7   27 o   39.450   0.7790   39.640   1.1060   39.250   1.0970 0.3907000 1.558000 
1 1 1   49    7   28 o   34.240   0.8775   34.170   1.2690   34.310   1.2130 -0.1405000 1.755000 
1 1 1   49    7   29 o   7.9570   2.2170   6.6670   2.9300   9.2470   3.3270 -2.579000 4.433000 
1 1 1   49    7   30 o   21.160   1.3150   21.120   1.8720   21.190   1.8470 -0.6949000E-01 2.630000 
1 1 1   49    7   31 o   17.070   1.6460   17.040   2.3790   17.090   2.2760 -0.5167000E-01 3.293000 
1 1 1   49    7   32 o   18.740   1.4900   17.460   2.2690   20.010   1.9330 -2.552000 2.981000 
1 1 1   49    7   33 o   16.080   1.7190   16.280   2.3630   15.880   2.4970 0.4065000 3.438000 
1 1 1   49    7   34 o   7.2320   2.1080   8.7170   3.2550   5.7460   2.6780 2.971000 4.215000 
1 1 1   49    8    0 o   51.890   0.9364   51.890   0.9364   51.890   0.9364 0.000000 0.000000 
1 1 1   49    8    1 o   33.890   0.9226   33.630   1.2820   34.140   1.3270 -0.5078000 1.845000 
1 1 1   49    8    2 o   36.000   0.8820   35.810   1.2670   36.190   1.2270 -0.3846000 1.764000 
1 1 1   49    8    3 o   19.460   1.5680   20.050   2.1750   18.870   2.2600 1.186000 3.136000 
1 1 1   49    8    4 o   55.460   0.6334   55.010   0.8918   55.920   0.8997 -0.9094000 1.267000 
1 1 1   49    8    5 f   36.080   0.8548   35.940   1.2370   36.230   1.1800 -0.2980000 1.710000 
1 1 1   49    8    6 o   41.290   0.7551   41.550   1.0640   41.040   1.0720 0.5162000 1.510000 
1 1 1   49    8    7 o   18.030   1.6580   17.460   2.4740   18.600   2.2080 -1.135000 3.316000 
1 1 1   49    8    8 o   48.870   0.6778   49.250   0.9633   48.500   0.9539 0.7468000 1.356000 
1 1 1   49    8    9 o   16.050   1.8450   16.990   2.4660   15.110   2.7460 1.875000 3.691000 
1 1 1   49    8   10 f   14.430   2.0220   14.990   2.6980   13.860   3.0130 1.137000 4.044000 
1 1 1   49    8   11 o   12.930   2.1340   17.480   2.7370   8.3770   3.2760 9.100000 4.269000 
1 1 1   49    8   12 o   45.440   0.7093   46.570   0.9683   44.310   1.0370 2.259000 1.419000 
1 1 1   49    8   13 f   25.420   1.1660   22.880   1.7830   27.950   1.5030 -5.072000 2.332000 
1 1 1   49    8   14 o   19.870   1.4650   18.040   2.2760   21.690   1.8440 -3.645000 2.929000 
1 1 1   49    8   15 o   6.2630   1.9830   5.3430   2.5540   7.1830   3.0340 -1.840000 3.966000 
1 1 1   49    8   16 o   39.990   0.7693   39.720   1.0830   40.260   1.0930 -0.5446000 1.539000 
1 1 1   49    8   17 o   18.710   1.5520   18.690   2.1940   18.720   2.1950 -0.3317000E-01 3.103000 
1 1 1   49    8   18 o   13.460   1.9820   11.120   3.1560   15.800   2.3990 -4.675000 3.964000 
1 1 1   49    8   19 o   29.760   0.9085   29.320   1.2510   30.200   1.3180 -0.8742000 1.817000 
1 1 1   49    8   20 o   22.080   1.2720   21.120   1.9350   23.050   1.6510 -1.928000 2.543000 
1 1 1   49    8   21 o   5.3470   1.7810   5.4340   2.5460   5.2600   2.4910 0.1738000 3.562000 
1 1 1   49    8   22 o   10.220   2.1880   11.600   2.9440   8.8450   3.2380 2.757000 4.376000 
1 1 1   49    8   23 o   12.750   2.0150   10.470   3.1090   15.030   2.5630 -4.563000 4.029000 
1 1 1   49    8   24 o   22.930   1.1750   22.480   1.6170   23.390   1.7070 -0.9161000 2.351000 
1 1 1   49    8   25 o   35.100   0.8317   34.950   1.1380   35.260   1.2130 -0.3045000 1.663000 
1 1 1   49    8   26 o   26.980   1.0640   27.920   1.4760   26.030   1.5330 1.893000 2.128000 
1 1 1   49    8   27 f   33.650   0.9306   32.860   1.2440   34.440   1.3850 -1.583000 1.861000 
1 1 1   49    8   28 o   18.660   1.5390   18.340   2.2530   18.970   2.0990 -0.6309000 3.079000 
1 1 1   49    8   29 o   8.6820   2.2540   7.3350   3.0580   10.030   3.3120 -2.694000 4.508000 
1 1 1   49    8   30 f   20.860   1.3280   19.750   1.9640   21.960   1.7860 -2.216000 2.655000 
1 1 1   49    8   31 o   26.260   1.0540   25.070   1.5770   27.460   1.3980 -2.386000 2.107000 
1 1 1   49    8   32 o   8.9460   2.2750   9.9200   3.2830   7.9720   3.1510 1.947000 4.551000 
1 1 1   49    8   33 o   15.100   1.8840   15.210   2.6290   14.990   2.6980 0.2208000 3.767000 
1 1 1   49    8   34 o   10.240   2.4960   11.730   3.6590   8.7560   3.3960 2.975000 4.992000 
1 1 1   49    9    0 o   52.860   0.9325   52.860   0.9325   52.860   0.9325 0.000000 0.000000 
1 1 1   49    9    1 o   32.720   0.9388   32.430   1.3720   33.000   1.2820 -0.5696000 1.878000 
1 1 1   49    9    2 o   15.780   1.8950   13.200   3.0740   18.350   2.2160 -5.146000 3.789000 
1 1 1   49    9    3 o   12.650   2.2690   11.440   3.3070   13.860   3.1060 -2.414000 4.537000 
1 1 1   49    9    4 o   37.940   0.8427   37.810   1.1950   38.080   1.1880 -0.2657000 1.685000 
1 1 1   49    9    5 f   40.450   0.7830   40.960   1.0900   39.930   1.1250 1.031000 1.566000 
1 1 1   49    9    6 o   23.410   1.2920   22.180   1.8900   24.640   1.7610 -2.455000 2.583000 
1 1 1   49    9    7 o   6.8900   2.1250   8.2800   3.3380   5.5000   2.6310 2.781000 4.250000 
1 1 1   49    9    8 o   35.990   0.8580   35.230   1.2380   36.750   1.1890 -1.517000 1.716000 
1 1 1   49    9    9 o   12.790   2.2680   14.670   3.0110   10.920   3.3930 3.747000 4.537000 
1 1 1   49    9   10 o   9.7380   2.3560   11.310   3.3720   8.1660   3.2900 3.144000 4.711000 
1 1 1   49    9   11 o   26.870   1.1280   25.020   1.6700   28.710   1.5170 -3.689000 2.257000 
1 1 1   49    9   12 o   32.400   1.0060   31.860   1.5460   32.950   1.2860 -1.089000 2.011000 
1 1 1   49    9   13 o   33.300   0.8690   34.000   1.1870   32.600   1.2700 1.399000 1.738000 
1 1 1   49    9   14 o   35.230   0.8345   35.570   1.1820   34.900   1.1780 0.6665000 1.669000 
1 1 1   49    9   15 o   24.290   1.1800   25.120   1.6330   23.450   1.7030 1.671000 2.360000 
1 1 1   49    9   16 o   31.240   0.9470   29.980   1.3850   32.490   1.2920 -2.511000 1.894000 
1 1 1   49    9   17 o   22.120   1.2340   20.690   1.8300   23.560   1.6550 -2.866000 2.467000 
1 1 1   49    9   18 o   11.150   2.2380   11.150   3.1380   11.160   3.1920 -0.1436000E-01 4.476000 
1 1 1   49    9   19 o   8.4980   2.2150   9.6500   3.1940   7.3460   3.0700 2.304000 4.431000 
1 1 1   49    9   20 o   18.420   1.4300   19.440   1.9140   17.400   2.1260 2.049000 2.861000 
1 1 1   49    9   21 o   6.9690   2.0960   6.7040   2.9210   7.2340   3.0060 -0.5308000 4.191000 
1 1 1   49    9   22 o   26.440   1.0060   27.280   1.3750   25.600   1.4700 1.683000 2.013000 
1 1 1   49    9   23 o   8.8960   2.2810   8.5880   3.1750   9.2050   3.2760 -0.6166000 4.562000 
1 1 1   49    9   24 o   19.410   1.3770   19.330   1.8850   19.480   2.0070 -0.1566000 2.753000 
1 1 1   49    9   25 o   36.120   0.8232   36.630   1.0870   35.600   1.2370 1.027000 1.646000 
1 1 1   49    9   26 o   17.600   1.9670   22.980   1.7650   12.210   3.5150 10.77000 3.933000 
1 1 1   49    9   27 o   21.990   1.2730   22.520   1.7820   21.470   1.8170 1.047000 2.545000 
1 1 1   49    9   28 o   12.750   2.1680   11.680   3.2240   13.820   2.8980 -2.140000 4.335000 
1 1 1   49    9   29 o   11.980   2.1700   14.150   2.7790   9.8180   3.3340 4.332000 4.340000 
1 1 1   49    9   30 o   29.290   0.9587   30.380   1.2980   28.210   1.4110 2.167000 1.917000 
1 1 1   49    9   31 o   31.550   0.8943   32.690   1.2260   30.420   1.3030 2.271000 1.789000 
1 1 1   49    9   32 f   17.840   1.5890   19.990   1.9380   15.700   2.5190 4.288000 3.178000 
1 1 1   49    9   33 o   23.710   1.1820   22.950   1.7150   24.480   1.6260 -1.532000 2.363000 
1 1 1   49   10    0 o   6.5740   2.9750   6.5740   2.9750   6.5740   2.9750 0.000000 0.000000 
1 1 1   49   10    1 o   18.360   1.6820   19.490   2.2130   17.240   2.5330 2.258000 3.364000 
1 1 1   49   10    2 o   23.970   1.2450   26.180   1.6090   21.760   1.9010 4.415000 2.491000 
1 1 1   49   10    3 o   19.390   1.5640   19.180   2.3280   19.600   2.0880 -0.4218000 3.127000 
1 1 1   49   10    4 o   22.850   1.2760   23.420   1.7390   22.280   1.8680 1.142000 2.552000 
1 1 1   49   10    5 o   32.350   0.9438   32.040   1.3450   32.650   1.3240 -0.6085000 1.888000 
1 1 1   49   10    6 o   19.830   1.4810   20.430   2.0220   19.230   2.1640 1.198000 2.961000 
1 1 1   49   10    7 f   22.820   1.2770   22.730   1.7740   22.910   1.8380 -0.1809000 2.554000 
1 1 1   49   10    8 o   26.940   1.0800   27.410   1.5340   26.470   1.5210 0.9431000 2.161000 
1 1 1   49   10    9 o   27.250   1.0900   25.320   1.6310   29.180   1.4450 -3.863000 2.179000 
1 1 1   49   10   10 o   20.600   1.5010   20.310   2.0220   20.890   2.2200 -0.5820000 3.003000 
1 1 1   49   10   11 o   24.290   1.2950   26.450   1.5660   22.130   2.0620 4.319000 2.589000 
1 1 1   49   10   12 o   5.9490   1.9490   6.1080   2.8050   5.7900   2.7080 0.3177000 3.899000 
1 1 1   49   10   13 o   28.840   1.0270   29.110   1.4470   28.570   1.4570 0.5427000 2.054000 
1 1 1   49   10   14 o   44.440   0.7161   45.610   1.0050   43.270   1.0200 2.338000 1.432000 
1 1 1   49   10   15 o   11.540   2.2170   9.2900   3.3210   13.790   2.9390 -4.497000 4.435000 
1 1 1   49   10   16 o   12.500   2.2020   11.000   3.3070   14.010   2.9090 -3.013000 4.404000 
1 1 1   49   10   17 o   7.6890   2.1970   6.4730   2.8880   8.9040   3.3110 -2.431000 4.393000 
1 1 1   49   10   18 o   24.420   1.1280   23.440   1.6560   25.410   1.5320 -1.971000 2.256000 
1 1 1   49   10   19 o   24.350   1.2090   24.510   1.6830   24.190   1.7360 0.3202000 2.418000 
1 1 1   49   10   20 o   14.880   1.8310   16.120   2.2600   13.640   2.8810 2.475000 3.662000 
1 1 1   49   10   21 o   10.540   2.0920   13.520   2.8970   7.5570   3.0180 5.960000 4.184000 
1 1 1   49   10   22 o   42.170   0.7012   41.910   0.9747   42.440   1.0080 -0.5337000 1.402000 
1 1 1   49   10   23 o   19.390   1.4350   19.890   1.9540   18.880   2.1010 1.006000 2.869000 
1 1 1   49   10   24 o   14.830   1.8850   13.710   2.7870   15.940   2.5390 -2.229000 3.770000 
1 1 1   49   10   25 o   32.190   0.8773   31.210   1.2470   33.180   1.2350 -1.971000 1.755000 
1 1 1   49   10   26 o   15.330   1.8960   14.510   2.7530   16.150   2.6070 -1.642000 3.791000 
1 1 1   49   10   27 o   26.060   1.0520   25.680   1.5030   26.440   1.4720 -0.7661000 2.104000 
1 1 1   49   10   28 o   19.320   1.4580   18.580   2.1530   20.060   1.9660 -1.481000 2.915000 
1 1 1   49   10   29 o   19.790   1.3930   19.450   1.9800   20.140   1.9590 -0.6864000 2.785000 
1 1 1   49   10   30 o   21.050   1.2610   21.150   1.7480   20.960   1.8190 0.1935000 2.523000 
1 1 1   49   10   31 o   30.220   0.9301   30.430   1.3240   30.000   1.3070 0.4320000 1.860000 
1 1 1   49   10   32 o   26.850   1.0300   26.600   1.4900   27.090   1.4220 -0.4966000 2.060000 
1 1 1   49   10   33 o   16.900   1.6580   16.420   2.3780   17.380   2.3120 -0.9641000 3.317000 
1 1 1   49   11    0 o   10.900   3.4350   10.900   3.4350   10.900   3.4350 0.000000 0.000000 
1 1 1   49   11    1 o   8.8950   2.3290   7.6900   3.2120   10.100   3.3740 -2.410000 4.659000 
1 1 1   49   11    2 o   24.370   1.2160   23.000   1.8240   25.740   1.6100 -2.736000 2.433000 
1 1 1   49   11    3 o   35.320   0.8866   35.520   1.2210   35.130   1.2860 0.3885000 1.773000 
1 1 1   49   11    4 o   35.410   0.9083   35.590   1.2730   35.240   1.2960 0.3498000 1.817000 
1 1 1   49   11    5 o   13.720   2.1400   16.430   2.5940   11.010   3.4030 5.419000 4.279000 
1 1 1   49   11    6 o   17.840   1.7100   18.480   2.2240   17.200   2.5970 1.282000 3.419000 
1 1 1   49   11    7 o   20.390   1.4660   20.910   2.0140   19.860   2.1300 1.051000 2.931000 
1 1 1   49   11    8 o   23.950   1.2640   24.220   1.7620   23.680   1.8140 0.5369000 2.529000 
1 1 1   49   11    9 o   39.330   0.8193   39.060   1.1810   39.600   1.1360 -0.5378000 1.639000 
1 1 1   49   11   10 f   34.070   0.9635   32.940   1.4350   35.190   1.2870 -2.251000 1.927000 
1 1 1   49   11   11 o   22.050   1.3630   20.350   2.0530   23.750   1.7940 -3.398000 2.726000 
1 1 1   49   11   12 o   6.8750   2.1490   7.1320   3.0630   6.6180   3.0150 0.5137000 4.298000 
1 1 1   49   11   13 o   27.420   1.0440   27.120   1.4510   27.710   1.5000 -0.5869000 2.088000 
1 1 1   49   11   14 o   39.090   0.7658   38.410   1.1190   39.770   1.0460 -1.354000 1.532000 
1 1 1   49   11   15 o   39.620   0.7815   39.630   1.1240   39.600   1.0860 0.3319000E-01 1.563000 
1 1 1   49   11   16 o   12.180   2.2000   10.050   3.2830   14.300   2.9300 -4.243000 4.400000 
1 1 1   49   11   17 o   20.120   1.6110   16.730   2.7150   23.520   1.7360 -6.787000 3.222000 
1 1 1   49   11   18 o   26.800   1.4680   22.100   2.2720   31.510   1.8580 -9.410000 2.935000 
1 1 1   49   11   19 o   37.780   0.7616   38.910   1.0390   36.640   1.1140 2.266000 1.523000 
1 1 1   49   11   20 f   29.230   0.9105   30.200   1.2410   28.260   1.3320 1.949000 1.821000 
1 1 1   49   11   21 o   7.6300   2.0880   5.6450   2.6590   9.6150   3.2190 -3.970000 4.175000 
1 1 1   49   11   22 o   48.620   0.6501   48.330   0.9284   48.910   0.9103 -0.5755000 1.300000 
1 1 1   49   11   23 o   13.270   2.1000   15.260   2.6520   11.280   3.2580 3.974000 4.200000 
1 1 1   49   11   24 o   6.0500   1.9730   6.0740   2.7810   6.0270   2.7980 0.4705000E-01 3.945000 
1 1 1   49   11   25 o   28.620   1.0140   28.220   1.3900   29.030   1.4780 -0.8133000 2.029000 
1 1 1   49   11   26 o   28.960   0.9741   28.360   1.4010   29.570   1.3540 -1.206000 1.948000 
1 1 1   49   11   27 o   35.570   0.8101   35.110   1.1430   36.040   1.1480 -0.9260000 1.620000 
1 1 1   49   11   28 o   31.460   0.9074   32.280   1.2510   30.640   1.3140 1.642000 1.815000 
1 1 1   49   11   29 o   10.220   2.2610   9.4040   3.2630   11.040   3.1300 -1.640000 4.521000 
1 1 1   49   11   30 o   9.8270   2.2820   9.2980   3.2170   10.360   3.2380 -1.058000 4.564000 
1 1 1   49   11   31 o   22.450   1.2050   22.930   1.6650   21.970   1.7430 0.9626000 2.410000 
1 1 1   49   11   32 o   24.390   1.1090   22.550   1.7370   26.240   1.3800 -3.694000 2.218000 
1 1 1   49   11   33 o   11.880   2.8080   14.710   3.9170   9.0490   4.0250 5.658000 5.616000 
1 1 1   49   12    0 o   8.8320   3.3940   8.8320   3.3940   8.8320   3.3940 0.000000 0.000000 
1 1 1   49   12    1 o   7.5510   2.2090   6.0460   2.8110   9.0560   3.4090 -3.010000 4.419000 
1 1 1   49   12    2 o   22.300   1.3830   22.630   1.9210   21.980   1.9910 0.6466000 2.767000 
1 1 1   49   12    3 o   34.980   0.8815   34.520   1.3160   35.440   1.1730 -0.9177000 1.763000 
1 1 1   49   12    4 o   37.790   0.8174   37.970   1.1430   37.610   1.1690 0.3610000 1.635000 
1 1 1   49   12    5 o   15.000   2.0170   13.140   3.1050   16.850   2.5750 -3.708000 4.034000 
1 1 1   49   12    6 o   7.0200   2.1500   7.1730   3.0710   6.8670   3.0100 0.3064000 4.300000 
1 1 1   49   12    7 f   27.610   1.1400   25.090   1.7850   30.130   1.4190 -5.037000 2.281000 
1 1 1   49   12    8 o   40.260   1.0500   35.480   1.7650   45.030   1.1360 -9.547000 2.099000 
1 1 1   49   12    9 o   21.510   1.4450   21.750   1.8250   21.280   2.2400 0.4739000 2.889000 
1 1 1   49   12   10 o   32.670   0.9105   31.790   1.3220   33.550   1.2520 -1.760000 1.821000 
1 1 1   49   12   11 o   23.920   1.2270   23.260   1.7880   24.580   1.6820 -1.321000 2.454000 
1 1 1   49   12   12 o   14.650   2.0950   13.520   3.2630   15.790   2.6270 -2.270000 4.189000 
1 1 1   49   12   13 o   18.240   1.5770   18.150   2.2530   18.320   2.2080 -0.1675000 3.155000 
1 1 1   49   12   14 o   17.540   1.7040   18.190   2.3320   16.900   2.4840 1.291000 3.407000 
1 1 1   49   12   15 o   41.330   0.7379   41.910   1.0050   40.750   1.0810 1.151000 1.476000 
1 1 1   49   12   16 o   12.430   2.1490   14.370   2.7950   10.480   3.2650 3.884000 4.298000 
1 1 1   49   12   17 o   28.250   1.0210   27.140   1.5040   29.360   1.3820 -2.226000 2.043000 
1 1 1   49   12   18 o   20.330   1.3840   17.780   2.1980   22.880   1.6820 -5.100000 2.768000 
1 1 1   49   12   19 o   32.530   0.8211   32.440   1.1320   32.620   1.1900 -0.1757000 1.642000 
1 1 1   49   12   20 o   29.550   0.9270   29.630   1.2790   29.480   1.3420 0.1523000 1.854000 
1 1 1   49   12   21 o   13.040   2.0010   14.680   2.4970   11.400   3.1280 3.278000 4.003000 
1 1 1   49   12   22 o   43.930   0.7010   43.990   0.9886   43.880   0.9942 0.1139000 1.402000 
1 1 1   49   12   23 o   20.190   1.4490   19.850   2.1020   20.520   1.9960 -0.6645000 2.899000 
1 1 1   49   12   24 o   20.530   1.7130   21.360   2.4630   19.690   2.3810 1.665000 3.426000 
1 1 1   49   12   25 o   20.050   1.5320   19.700   1.9210   20.400   2.3870 -0.6979000 3.064000 
1 1 1   49   12   26 o   9.1890   2.2880   10.450   3.2830   7.9260   3.1880 2.525000 4.576000 
1 1 1   49   12   27 o   30.830   0.8823   31.330   1.2020   30.340   1.2920 0.9970000 1.765000 
1 1 1   49   12   28 o   16.440   1.6840   17.340   2.1660   15.530   2.5790 1.803000 3.368000 
1 1 1   49   12   29 o   15.450   1.7760   18.480   2.0550   12.420   2.8960 6.062000 3.551000 
1 1 1   49   12   30 o   6.0090   1.9210   5.8250   2.6800   6.1920   2.7520 -0.3671000 3.841000 
1 1 1   49   12   31 o   12.170   2.0470   12.860   2.9460   11.480   2.8430 1.376000 4.094000 
1 1 1   49   12   32 o   6.4220   2.0470   6.7000   2.9450   6.1440   2.8420 0.5566000 4.093000 
1 1 1   49   13    0 o   50.640   0.9891   50.640   0.9891   50.640   0.9891 0.000000 0.000000 
1 1 1   49   13    1 o   8.8470   2.3340   10.270   3.4850   7.4270   3.1050 2.841000 4.668000 
1 1 1   49   13    2 o   20.840   1.3860   19.110   2.1100   22.560   1.7980 -3.451000 2.772000 
1 1 1   49   13    3 o   10.890   2.3620   12.060   3.2240   9.7260   3.4540 2.330000 4.724000 
1 1 1   49   13    4 o   42.890   0.7472   43.400   1.0460   42.380   1.0670 1.023000 1.494000 
1 1 1   49   13    5 o   24.680   1.4020   25.450   1.7810   23.910   2.1670 1.539000 2.804000 
1 1 1   49   13    6 o   40.420   1.0110   48.190   1.4760   32.650   1.3800 15.54000 2.021000 
1 1 1   49   13    7 o   33.120   0.8916   32.110   1.2880   34.130   1.2340 -2.016000 1.783000 
1 1 1   49   13    8 o   30.580   1.0010   31.700   1.4050   29.450   1.4270 2.251000 2.003000 
1 1 1   49   13    9 o   23.410   1.2170   24.000   1.6860   22.820   1.7560 1.174000 2.435000 
1 1 1   49   13   10 o   24.210   1.2200   24.800   1.6880   23.620   1.7620 1.187000 2.440000 
1 1 1   49   13   11 o   25.300   1.1520   25.770   1.5650   24.830   1.6890 0.9459000 2.303000 
1 1 1   49   13   12 o   13.050   2.1410   12.840   3.0200   13.260   3.0370 -0.4208000 4.283000 
1 1 1   49   13   13 o   14.030   2.0260   15.280   2.5710   12.790   3.1310 2.483000 4.051000 
1 1 1   49   13   14 o   22.030   1.3090   20.860   1.9580   23.200   1.7380 -2.339000 2.618000 
1 1 1   49   13   15 o   14.730   2.0980   17.320   2.7340   12.150   3.1840 5.169000 4.197000 
1 1 1   49   13   16 o   22.960   1.4520   23.760   1.9630   22.160   2.1390 1.599000 2.903000 
1 1 1   49   13   17 o   13.550   2.0580   11.720   3.1070   15.380   2.7000 -3.661000 4.116000 
1 1 1   49   13   18 o   30.380   0.9133   31.350   1.2250   29.410   1.3550 1.943000 1.827000 
1 1 1   49   13   19 o   22.360   1.1980   21.550   1.7480   23.180   1.6370 -1.629000 2.395000 
1 1 1   49   13   20 o   28.590   0.9356   28.550   1.3360   28.630   1.3100 -0.7964000E-01 1.871000 
1 1 1   49   13   21 o   29.680   0.9419   30.180   1.3170   29.180   1.3470 1.002000 1.884000 
1 1 1   49   13   22 o   37.180   0.7960   37.360   1.1330   37.000   1.1190 0.3520000 1.592000 
1 1 1   49   13   23 o   17.690   1.7990   14.590   3.0230   20.790   1.9520 -6.193000 3.599000 
1 1 1   49   13   24 o   13.450   2.2460   12.530   3.3000   14.380   3.0470 -1.846000 4.491000 
1 1 1   49   13   25 o   24.170   1.1770   24.120   1.6100   24.230   1.7170 -0.1053000 2.353000 
1 1 1   49   13   26 o   15.880   1.6910   14.950   2.6400   16.820   2.1130 -1.873000 3.381000 
1 1 1   49   13   27 o   13.170   2.0240   13.290   2.9330   13.040   2.7900 0.2444000 4.048000 
1 1 1   49   13   28 o   36.530   0.7843   36.820   1.1760   36.230   1.0380 0.5969000 1.569000 
1 1 1   49   13   29 o   10.730   2.0440   7.8670   3.0380   13.590   2.7370 -5.723000 4.089000 
1 1 1   49   13   30 o   14.870   1.9080   13.330   2.8500   16.420   2.5380 -3.089000 3.817000 
1 1 1   49   13   31 o   7.8340   2.2420   7.2330   3.0470   8.4350   3.2900 -1.202000 4.484000 
1 1 1   49   13   32 o   11.220   2.7710   10.330   3.6450   12.100   4.1730 -1.767000 5.541000 
1 1 1   49   14    0 o   32.370   1.2870   32.370   1.2870   32.370   1.2870 0.000000 0.000000 
1 1 1   49   14    1 o   26.690   1.2260   27.880   1.8220   25.500   1.6420 2.379000 2.453000 
1 1 1   49   14    2 o   30.870   0.9800   31.170   1.3580   30.560   1.4130 0.6085000 1.960000 
1 1 1   49   14    3 o   21.630   1.7380   20.800   2.9460   22.450   1.8450 -1.655000 3.476000 
1 1 1   49   14    4 o   26.810   1.2370   27.700   1.8330   25.930   1.6620 1.767000 2.474000 
1 1 1   49   14    5 f   9.7420   2.3500   10.820   3.3880   8.6660   3.2560 2.151000 4.699000 
1 1 1   49   14    6 o   22.540   1.2990   19.920   2.0570   25.160   1.5870 -5.234000 2.598000 
1 1 1   49   14    7 o   25.990   1.1330   24.090   1.7550   27.890   1.4330 -3.801000 2.266000 
1 1 1   49   14    8 o   8.1130   2.2460   9.2800   3.3490   6.9460   2.9940 2.334000 4.492000 
1 1 1   49   14    9 o   37.420   0.8054   38.420   1.1370   36.430   1.1410 1.996000 1.611000 
1 1 1   49   14   10 o   18.400   1.5270   18.490   2.1780   18.300   2.1410 0.1829000 3.054000 
1 1 1   49   14   11 o   22.900   1.2410   23.880   1.7370   21.920   1.7730 1.966000 2.482000 
1 1 1   49   14   12 o   9.4160   2.3250   10.700   3.3060   8.1300   3.2690 2.572000 4.650000 
1 1 1   49   14   13 o   8.2500   2.3120   8.1170   3.2270   8.3840   3.3120 -0.2670000 4.625000 
1 1 1   49   14   14 o   16.180   1.8260   18.070   2.2020   14.290   2.9150 3.777000 3.653000 
1 1 1   49   14   15 o   25.380   1.2670   25.980   1.7460   24.780   1.8370 1.199000 2.534000 
1 1 1   49   14   16 o   6.3490   2.0190   5.5490   2.6310   7.1490   3.0630 -1.600000 4.038000 
1 1 1   49   14   17 o   8.3550   2.2860   8.9350   3.2970   7.7750   3.1670 1.160000 4.572000 
1 1 1   49   14   18 o   24.010   1.1110   24.150   1.5640   23.880   1.5770 0.2764000 2.221000 
1 1 1   49   14   19 o   13.230   1.9660   15.760   2.3440   10.710   3.1580 5.050000 3.933000 
1 1 1   49   14   20 o   20.850   1.3100   19.270   1.9380   22.440   1.7640 -3.171000 2.620000 
1 1 1   49   14   21 o   29.810   0.9077   30.540   1.2420   29.070   1.3240 1.472000 1.815000 
1 1 1   49   14   22 o   21.660   1.1940   24.270   1.5770   19.050   1.7920 5.211000 2.387000 
1 1 1   49   14   23 o   15.460   1.8540   14.860   2.6870   16.060   2.5550 -1.204000 3.708000 
1 1 1   49   14   24 o   5.5930   1.8480   6.1100   2.7620   5.0760   2.4570 1.034000 3.697000 
1 1 1   49   14   25 f   33.330   0.9121   33.290   1.3120   33.360   1.2670 -0.6808000E-01 1.824000 
1 1 1   49   14   26 o   14.510   1.9530   10.780   3.2480   18.240   2.1680 -7.466000 3.905000 
1 1 1   49   14   27 o   9.1060   2.2630   7.3360   3.0430   10.880   3.3500 -3.541000 4.526000 
1 1 1   49   14   28 o   50.220   0.6366   49.180   0.8901   51.260   0.9103 -2.073000 1.273000 
1 1 1   49   14   29 o   11.630   2.1890   12.860   2.8940   10.400   3.2840 2.460000 4.377000 
1 1 1   49   14   30 o   21.460   1.2890   21.590   1.7180   21.330   1.9230 0.2639000 2.579000 
1 1 1   49   14   31 o   8.0070   2.2330   8.3450   3.1360   7.6680   3.1810 0.6779000 4.467000 
1 1 1   49   15    0 o   29.660   1.3890   29.660   1.3890   29.660   1.3890 0.000000 0.000000 
1 1 1   49   15    1 o   19.280   1.5180   19.220   2.1710   19.340   2.1230 -0.1227000 3.036000 
1 1 1   49   15    2 o   12.410   2.2090   16.680   2.9550   8.1370   3.2850 8.539000 4.418000 
1 1 1   49   15    3 o   24.540   1.1750   24.540   1.7020   24.540   1.6210 -0.1411000E-02 2.350000 
1 1 1   49   15    4 o   26.480   1.0730   26.100   1.5850   26.870   1.4460 -0.7754000 2.145000 
1 1 1   49   15    5 o   9.4270   2.3430   9.7390   3.3460   9.1140   3.2800 0.6248000 4.685000 
1 1 1   49   15    6 o   16.930   1.6860   18.780   2.0930   15.070   2.6430 3.711000 3.372000 
1 1 1   49   15    7 o   23.780   1.1960   23.680   1.6720   23.870   1.7110 -0.1906000 2.392000 
1 1 1   49   15    8 o   15.540   1.8160   16.400   2.4610   14.690   2.6700 1.711000 3.631000 
1 1 1   49   15    9 o   24.330   1.1740   25.950   1.5060   22.710   1.8020 3.238000 2.348000 
1 1 1   49   15   10 o   15.930   1.7800   14.890   2.7390   16.970   2.2750 -2.085000 3.561000 
1 1 1   49   15   11 o   21.530   1.3460   20.210   2.0620   22.850   1.7310 -2.647000 2.692000 
1 1 1   49   15   12 o   9.0030   2.3210   8.4140   3.2840   9.5930   3.2830 -1.179000 4.643000 
1 1 1   49   15   13 o   22.440   1.5030   21.250   2.2810   23.620   1.9590 -2.367000 3.007000 
1 1 1   49   15   14 o   14.960   2.4610   17.360   2.6770   12.550   4.1310 4.813000 4.922000 
1 1 1   49   15   15 o   29.770   1.0620   31.020   1.3020   28.520   1.6770 2.503000 2.123000 
1 1 1   49   15   16 o   27.290   1.0240   29.280   1.3880   25.310   1.5050 3.969000 2.047000 
1 1 1   49   15   17 o   19.120   1.4730   21.260   1.8680   16.990   2.2800 4.267000 2.947000 
1 1 1   49   15   18 o   11.100   2.1830   11.370   3.0950   10.840   3.0790 0.5338000 4.365000 
1 1 1   49   15   19 o   20.600   1.1820   20.670   1.6920   20.540   1.6510 0.1282000 2.364000 
1 1 1   49   15   20 o   8.9310   2.2660   9.5480   3.1950   8.3130   3.2130 1.235000 4.531000 
1 1 1   49   15   21 o   15.410   1.7640   15.170   2.3740   15.660   2.6090 -0.4889000 3.527000 
1 1 1   49   15   22 f   18.800   1.4190   18.440   2.1030   19.170   1.9040 -0.7247000 2.837000 
1 1 1   49   15   23 o   22.440   1.2720   22.760   1.7640   22.120   1.8320 0.6345000 2.543000 
1 1 1   49   15   24 o   14.760   1.8650   14.610   2.5840   14.900   2.6900 -0.2843000 3.730000 
1 1 1   49   15   25 f   21.410   1.2590   22.000   1.6250   20.820   1.9230 1.179000 2.517000 
1 1 1   49   15   26 o   30.810   0.9302   30.890   1.2610   30.740   1.3680 0.1550000 1.860000 
1 1 1   49   15   27 o   14.090   1.9610   16.470   2.1640   11.720   3.2710 4.749000 3.922000 
1 1 1   49   15   28 o   35.330   0.8121   36.440   1.0570   34.220   1.2330 2.213000 1.624000 
1 1 1   49   15   29 o   10.910   2.4740   12.540   3.6670   9.2820   3.3210 3.257000 4.947000 
1 1 1   49   15   30 o   6.4800   2.0760   7.7770   3.3230   5.1820   2.4910 2.595000 4.153000 
1 1 1   49   16    0 o   8.1470   3.2520   8.1470   3.2520   8.1470   3.2520 0.000000 0.000000 
1 1 1   49   16    1 o   21.670   1.3160   21.490   1.8920   21.850   1.8290 -0.3653000 2.632000 
1 1 1   49   16    2 o   21.630   1.3100   20.790   1.9250   22.480   1.7780 -1.688000 2.621000 
1 1 1   49   16    3 o   18.420   1.5470   19.890   2.0330   16.950   2.3320 2.940000 3.094000 
1 1 1   49   16    4 o   26.470   1.0570   27.090   1.4790   25.850   1.5120 1.239000 2.115000 
1 1 1   49   16    5 o   24.900   1.1170   24.470   1.5920   25.340   1.5670 -0.8614000 2.234000 
1 1 1   49   16    6 o   12.190   2.1360   14.930   2.6490   9.4620   3.3510 5.466000 4.272000 
1 1 1   49   16    7 o   28.280   1.0080   27.640   1.4410   28.930   1.4090 -1.290000 2.015000 
1 1 1   49   16    8 o   14.510   2.0120   13.650   2.9470   15.370   2.7400 -1.725000 4.024000 
1 1 1   49   16    9 o   13.800   2.0600   11.170   3.2330   16.430   2.5540 -5.265000 4.120000 
1 1 1   49   16   10 o   35.960   0.8394   35.870   1.1390   36.050   1.2330 -0.1782000 1.679000 
1 1 1   49   16   11 o   19.610   1.5680   18.190   2.4650   21.020   1.9390 -2.828000 3.136000 
1 1 1   49   16   12 o   9.7840   2.4310   8.1960   3.4050   11.370   3.4720 -3.177000 4.863000 
1 1 1   49   16   13 o   11.480   2.0990   8.1000   3.2140   14.860   2.7000 -6.756000 4.198000 
1 1 1   49   16   14 o   12.740   2.0460   13.660   2.8970   11.830   2.8910 1.829000 4.093000 
1 1 1   49   16   15 o   37.020   0.8111   38.450   1.1140   35.590   1.1790 2.859000 1.622000 
1 1 1   49   16   16 o   32.310   0.9006   33.730   1.1930   30.880   1.3500 2.847000 1.801000 
1 1 1   49   16   17 o   19.060   1.4220   19.220   1.9420   18.910   2.0780 0.3119000 2.844000 
1 1 1   49   16   18 o   24.000   1.1450   23.670   1.5430   24.330   1.6920 -0.6574000 2.290000 
1 1 1   49   16   19 o   15.670   1.7450   13.440   2.6690   17.910   2.2490 -4.471000 3.490000 
1 1 1   49   16   20 o   25.970   1.0670   25.440   1.5360   26.500   1.4800 -1.052000 2.133000 
1 1 1   49   16   21 o   21.700   1.3060   21.760   1.8220   21.640   1.8710 0.1224000 2.611000 
1 1 1   49   16   22 o   15.880   1.7640   15.860   2.4940   15.910   2.4940 -0.4526000E-01 3.527000 
1 1 1   49   16   23 o   24.270   1.4440   28.230   1.8580   20.310   2.2120 7.921000 2.888000 
1 1 1   49   16   24 o   6.8200   2.1590   7.1920   3.2020   6.4490   2.8970 0.7426000 4.318000 
1 1 1   49   16   25 o   14.290   2.2150   14.900   3.3180   13.670   2.9350 1.224000 4.430000 
1 1 1   49   16   26 o   12.430   2.3580   11.570   3.6870   13.280   2.9400 -1.712000 4.715000 
1 1 1   49   16   27 o   9.9750   2.4630   10.130   3.5930   9.8170   3.3700 0.3169000 4.926000 
1 1 1   49   16   28 o   22.340   1.2940   23.590   1.7590   21.080   1.8980 2.507000 2.588000 
1 1 1   49   16   29 o   7.4520   2.1750   8.4370   3.2430   6.4670   2.8980 1.970000 4.349000 
1 1 1   49   16   30 o   21.670   1.3480   22.010   1.9050   21.320   1.9090 0.6924000 2.697000 
1 1 1   49   17    0 f   10.370   3.3630   10.370   3.3630   10.370   3.3630 0.000000 0.000000 
1 1 1   49   17    1 o   12.120   2.0680   15.660   2.5890   8.5690   3.2250 7.093000 4.136000 
1 1 1   49   17    2 o   27.380   1.0030   27.780   1.4190   26.980   1.4180 0.8044000 2.006000 
1 1 1   49   17    3 o   6.5140   2.0070   5.1050   2.4560   7.9240   3.1750 -2.819000 4.014000 
1 1 1   49   17    4 o   18.540   1.4870   19.200   2.0370   17.890   2.1670 1.314000 2.974000 
1 1 1   49   17    5 o   16.230   1.6250   16.500   2.3860   15.960   2.2070 0.5415000 3.250000 
1 1 1   49   17    6 o   19.800   1.4070   19.830   2.0890   19.770   1.8850 0.6421000E-01 2.814000 
1 1 1   49   17    7 o   10.190   2.3830   9.5290   3.3680   10.860   3.3710 -1.329000 4.766000 
1 1 1   49   17    8 o   27.910   1.1170   28.450   1.4990   27.370   1.6560 1.082000 2.233000 
1 1 1   49   17    9 o   9.2860   2.3560   7.2860   3.1840   11.290   3.4730 -3.999000 4.712000 
1 1 1   49   17   10 o   36.360   0.9160   34.940   1.3150   37.780   1.2760 -2.839000 1.832000 
1 1 1   49   17   11 o   18.580   1.5260   19.480   1.9630   17.690   2.3370 1.782000 3.052000 
1 1 1   49   17   12 o   6.6240   2.0770   7.1240   3.0250   6.1230   2.8450 1.001000 4.153000 
1 1 1   49   17   13 o   25.670   1.0740   26.810   1.3890   24.540   1.6390 2.274000 2.149000 
1 1 1   49   17   14 o   13.050   1.9690   16.980   2.2360   9.1100   3.2420 7.874000 3.938000 
1 1 1   49   17   15 o   36.850   0.9241   36.410   1.4150   37.300   1.1890 -0.8863000 1.848000 
1 1 1   49   17   16 o   8.6160   2.3840   8.7400   3.4150   8.4930   3.3280 0.2468000 4.769000 
1 1 1   49   17   17 o   19.500   1.5720   20.470   2.2140   18.540   2.2330 1.930000 3.144000 
1 1 1   49   17   18 o   8.8610   2.3650   10.130   3.5910   7.5920   3.0800 2.539000 4.731000 
1 1 1   49   17   19 o   18.420   2.0710   23.100   2.9220   13.740   2.9350 9.365000 4.142000 
1 1 1   49   17   20 o   19.190   1.7510   18.890   2.7300   19.500   2.1930 -0.6028000 3.501000 
1 1 1   49   17   21 o   10.410   2.3680   8.9480   3.4560   11.870   3.2370 -2.925000 4.735000 
1 1 1   49   17   22 o   22.000   1.3070   23.740   1.6770   20.260   2.0040 3.486000 2.613000 
1 1 1   49   17   23 o   23.680   1.1750   23.570   1.7310   23.800   1.5900 -0.2235000 2.350000 
1 1 1   49   17   24 o   7.2250   2.1270   5.8130   2.6780   8.6380   3.3050 -2.825000 4.254000 
1 1 1   49   17   25 o   18.500   1.5380   18.140   2.2560   18.870   2.0920 -0.7276000 3.077000 
1 1 1   49   17   26 o   8.1010   2.2560   8.8630   3.2850   7.3390   3.0930 1.525000 4.512000 
1 1 1   49   17   27 o   21.750   1.3430   20.810   2.0490   22.690   1.7370 -1.876000 2.686000 
1 1 1   49   17   28 o   24.860   1.1580   26.050   1.6370   23.680   1.6390 2.377000 2.316000 
1 1 1   49   17   29 o   10.370   2.3470   11.220   3.2780   9.5240   3.3590 1.691000 4.693000 
1 1 1   49   18    0 o   5.9260   2.7590   5.9260   2.7590   5.9260   2.7590 0.000000 0.000000 
1 1 1   49   18    1 o   5.0030   1.7400   5.1890   2.5480   4.8180   2.3700 0.3710000 3.480000 
1 1 1   49   18    2 f   8.6610   2.3710   9.5670   3.5440   7.7550   3.1510 1.812000 4.742000 
1 1 1   49   18    3 o   6.4600   2.0640   6.4610   2.9090   6.4600   2.9270 0.8202000E-03 4.127000 
1 1 1   49   18    4 o   21.010   1.6140   22.370   1.8950   19.640   2.6130 2.733000 3.228000 
1 1 1   49   18    5 o   14.560   2.0370   14.230   2.9220   14.890   2.8390 -0.6593000 4.074000 
1 1 1   49   18    6 o   38.310   0.9185   37.740   1.4140   38.880   1.1720 -1.147000 1.837000 
1 1 1   49   18    7 o   7.2680   2.2420   5.7700   2.7770   8.7660   3.5190 -2.996000 4.483000 
1 1 1   49   18    8 o   29.240   1.3270   32.520   1.8110   25.970   1.9390 6.552000 2.654000 
1 1 1   49   18    9 o   36.960   1.8470  ?   ?    36.960   1.8470      ?      ? 
1 1 1   49   18   10 o   30.810   1.0970   28.080   1.5280   33.540   1.5760 -5.465000 2.195000 
1 1 1   49   18   11 o   6.6620   2.0770   7.9320   3.2060   5.3910   2.6400 2.542000 4.153000 
1 1 1   49   18   12 o   24.260   1.2560   21.090   1.9690   27.430   1.5610 -6.344000 2.513000 
1 1 1   49   18   13 o   19.100   1.5230   17.350   2.3530   20.860   1.9360 -3.510000 3.047000 
1 1 1   49   18   14 o   18.270   1.5200   18.470   2.1910   18.080   2.1080 0.3926000 3.040000 
1 1 1   49   18   15 o   20.930   1.3470   20.390   1.9560   21.470   1.8520 -1.088000 2.694000 
1 1 1   49   18   16 o   18.610   1.5920   16.960   2.4430   20.270   2.0410 -3.305000 3.183000 
1 1 1   49   18   17 o   18.190   1.6010   18.450   2.2340   17.940   2.2930 0.5124000 3.201000 
1 1 1   49   18   18 o   6.8870   2.1530   6.4950   3.0330   7.2790   3.0560 -0.7839000 4.306000 
1 1 1   49   18   19 o   21.040   1.4330   19.350   2.2080   22.730   1.8270 -3.374000 2.866000 
1 1 1   49   18   20 o   11.650   2.1280   7.7130   3.2210   15.580   2.7810 -7.872000 4.256000 
1 1 1   49   18   21 o   27.330   1.1920   28.760   1.5950   25.890   1.7710 2.869000 2.383000 
1 1 1   49   18   22 o   9.1790   2.2070   6.7230   2.9680   11.640   3.2660 -4.913000 4.413000 
1 1 1   49   18   23 o   18.250   1.4860   19.600   1.9480   16.910   2.2450 2.693000 2.972000 
1 1 1   49   18   24 o   14.450   1.9600   17.580   2.1360   11.310   3.2880 6.264000 3.921000 
1 1 1   49   18   25 o   9.4300   2.3110   10.030   3.2810   8.8320   3.2560 1.198000 4.623000 
1 1 1   49   18   26 o   8.1410   2.2010   9.8350   3.3170   6.4470   2.8940 3.389000 4.402000 
1 1 1   49   18   27 o   17.080   1.6460   16.950   2.3500   17.200   2.3050 -0.2470000 3.292000 
1 1 1   49   18   28 o   18.510   1.5810   19.590   2.1650   17.440   2.3040 2.151000 3.162000 
1 1 1   49   19    0 o   42.220   1.5450   42.220   1.5450   42.220   1.5450 0.000000 0.000000 
1 1 1   49   19    1 o   20.330   2.0440   8.6520   3.6930   32.000   1.7510 -23.35000 4.087000 
1 1 1   49   19    2 o   25.470   1.3990   22.200   2.1810   28.730   1.7530 -6.530000 2.798000 
1 1 1   49   19    3 o   22.900   1.7740   18.650   3.1860   27.140   1.5580 -8.491000 3.547000 
1 1 1   49   19    4 o   22.950   1.3940   22.790   2.0990   23.100   1.8340 -0.3042000 2.787000 
1 1 1   49   19    5 o   11.450   2.0980   7.0510   3.2320   15.840   2.6750 -8.794000 4.195000 
1 1 1   49   19    6 o   26.860   1.8070   39.340   1.5330   14.380   3.2730 24.96000 3.614000 
1 1 1   49   19    7 o   19.840   1.7480   32.620   1.7490   7.0600   3.0270 25.56000 3.496000 
1 1 1   49   19    8 o   6.5280   2.0860   6.0980   2.8870   6.9590   3.0130 -0.8612000 4.173000 
1 1 1   49   19    9 o   10.050   2.4730   11.780   3.6650   8.3210   3.3230 3.461000 4.947000 
1 1 1   49   19   10 o   12.440   2.2140   13.250   2.9290   11.640   3.3200 1.610000 4.427000 
1 1 1   49   19   11 o   29.900   0.9700   30.260   1.3160   29.550   1.4260 0.7054000 1.940000 
1 1 1   49   19   12 o   34.430   0.8818   33.970   1.2620   34.890   1.2320 -0.9184000 1.764000 
1 1 1   49   19   13 o   21.830   1.3380   19.870   2.0590   23.800   1.7080 -3.931000 2.676000 
1 1 1   49   19   14 o   9.1500   2.2670   11.080   3.2950   7.2220   3.1140 3.855000 4.533000 
1 1 1   49   19   15 o   10.080   2.3390   9.4030   3.3430   10.760   3.2710 -1.353000 4.677000 
1 1 1   49   19   16 o   30.030   0.9631   29.970   1.3610   30.100   1.3630 -0.1270000 1.926000 
1 1 1   49   19   17 o   10.590   2.3000   12.060   3.1260   9.1150   3.3750 2.942000 4.600000 
1 1 1   49   19   18 o   14.990   2.2780   10.670   3.7310   19.310   2.6150 -8.644000 4.556000 
1 1 1   49   19   19 o   6.1400   2.0420   6.6660   3.1100   5.6130   2.6480 1.053000 4.085000 
1 1 1   49   19   20 o   24.680   1.2140   24.610   1.7370   24.740   1.6980 -0.1379000 2.429000 
1 1 1   49   19   21 o   10.100   2.4330   11.180   3.6810   9.0270   3.1820 2.155000 4.866000 
1 1 1   49   19   22 o   9.6400   2.1000   6.7660   2.9930   12.510   2.9450 -5.748000 4.199000 
1 1 1   49   19   23 o   18.530   1.6970   15.880   2.8880   21.180   1.7830 -5.296000 3.394000 
1 1 1   49   19   24 o   17.070   1.5450   17.890   2.0370   16.250   2.3240 1.646000 3.090000 
1 1 1   49   19   25 o   16.610   1.8060   19.780   2.0700   13.440   2.9600 6.338000 3.612000 
1 1 1   49   19   26 o   15.870   1.8520   18.110   2.2720   13.640   2.9260 4.466000 3.705000 
1 1 1   49   19   27 o   17.040   1.7430   19.740   2.0500   14.330   2.8210 5.409000 3.487000 
1 1 1   49   19   28 o   12.750   4.7410   12.750   4.7410  ?   ?       ?      ? 
1 1 1   49   20    0 o   38.500   1.1260   38.500   1.1260   38.500   1.1260 0.000000 0.000000 
1 1 1   49   20    2 o   8.9630   2.3960   8.6580   3.5130   9.2670   3.2590 -0.6095000 4.792000 
1 1 1   49   20    3 o   8.6920   2.1900   11.200   3.2530   6.1880   2.9340 5.007000 4.380000 
1 1 1   49   20    4 o   16.580   1.7590   14.620   2.7520   18.540   2.1910 -3.916000 3.517000 
1 1 1   49   20    5 o   9.2070   2.2750   7.6300   3.1230   10.780   3.3080 -3.153000 4.550000 
1 1 1   49   20    6 o   5.7690   1.8920   6.8680   3.0020   4.6710   2.3050 2.198000 3.784000 
1 1 1   49   20    7 o   14.340   1.9840   13.580   3.0480   15.100   2.5400 -1.520000 3.968000 
1 1 1   49   20    8 o   21.540   1.3280   20.830   1.8840   22.250   1.8730 -1.429000 2.657000 
1 1 1   49   20    9 o   13.190   2.1920   12.720   3.1990   13.670   2.9970 -0.9481000 4.384000 
1 1 1   49   20   10 o   11.070   2.3250   9.8130   3.3420   12.330   3.2330 -2.522000 4.650000 
1 1 1   49   20   11 o   24.800   1.1280   24.570   1.5990   25.040   1.5910 -0.4750000 2.256000 
1 1 1   49   20   12 o   39.130   0.7820   39.230   1.1120   39.040   1.1000 0.1948000 1.564000 
1 1 1   49   20   13 o   24.210   1.1610   23.740   1.5970   24.690   1.6850 -0.9447000 2.322000 
1 1 1   49   20   14 o   12.640   2.2240   14.130   2.9660   11.150   3.3160 2.981000 4.449000 
1 1 1   49   20   15 o   5.7450   1.9030   4.9710   2.4370   6.5190   2.9230 -1.548000 3.805000 
1 1 1   49   20   16 o   30.090   0.9450   31.070   1.2370   29.110   1.4290 1.962000 1.890000 
1 1 1   49   20   17 o   14.140   2.1110   7.9850   3.3470   20.290   2.5740 -12.31000 4.222000 
1 1 1   49   20   18 o   8.1180   2.3730   9.4290   3.6440   6.8060   3.0420 2.623000 4.747000 
1 1 1   49   20   19 o   13.670   2.6210   15.090   3.4490   12.250   3.9480 2.839000 5.242000 
1 1 1   49   20   20 o   21.560   1.3280   18.730   2.1740   24.390   1.5260 -5.667000 2.656000 
1 1 1   49   20   21 o   12.620   2.1730   14.720   3.0380   10.530   3.1090 4.199000 4.346000 
1 1 1   49   20   22 o   11.980   2.3100   12.290   3.4020   11.670   3.1260 0.6278000 4.620000 
1 1 1   49   20   23 f   22.390   1.2260   22.550   1.6910   22.230   1.7760 0.3175000 2.453000 
1 1 1   49   20   24 o   10.950   2.2280   11.820   2.9910   10.080   3.3040 1.734000 4.457000 
1 1 1   49   20   25 o   20.710   1.3580   20.140   2.0070   21.290   1.8300 -1.146000 2.716000 
1 1 1   49   20   26 o   9.5620   2.3280   8.8000   3.2810   10.320   3.3040 -1.523000 4.657000 
1 1 1   49   20   27 o   25.050   1.2400   23.850   1.7920   26.240   1.7140 -2.389000 2.480000 
1 1 1   49   21    0 o   42.880   1.0840   42.880   1.0840   42.880   1.0840 0.000000 0.000000 
1 1 1   49   21    1 o   10.030   2.3120   11.720   3.2770   8.3370   3.2630 3.379000 4.625000 
1 1 1   49   21    2 o   22.310   1.2170   21.890   1.7920   22.740   1.6480 -0.8463000 2.435000 
1 1 1   49   21    3 o   29.120   1.0020   28.890   1.4140   29.340   1.4200 -0.4476000 2.004000 
1 1 1   49   21    4 o   32.050   0.9240   30.420   1.3630   33.670   1.2480 -3.250000 1.848000 
1 1 1   49   21    5 o   10.260   2.3420   11.120   3.3110   9.3910   3.3120 1.728000 4.683000 
1 1 1   49   21    6 f   20.830   1.4410   22.620   1.8360   19.050   2.2220 3.569000 2.882000 
1 1 1   49   21    7 o   15.110   1.9000   16.700   2.3850   13.510   2.9590 3.194000 3.801000 
1 1 1   49   21    8 o   17.370   1.7340   17.210   2.4850   17.530   2.4200 -0.3213000 3.469000 
1 1 1   49   21    9 o   13.680   2.0960   12.380   3.2780   14.990   2.6120 -2.611000 4.191000 
1 1 1   49   21   10 o   6.9250   2.1240   8.0120   3.2530   5.8380   2.7330 2.174000 4.248000 
1 1 1   49   21   11 o   12.150   2.2190   13.650   3.0610   10.650   3.2120 3.003000 4.437000 
1 1 1   49   21   12 o   28.950   0.9985   29.390   1.4090   28.500   1.4150 0.8987000 1.997000 
1 1 1   49   21   13 o   24.690   1.1210   24.670   1.6500   24.710   1.5170 -0.4692000E-01 2.242000 
1 1 1   49   21   14 o   7.6490   2.2460   10.130   3.7480   5.1730   2.4760 4.953000 4.493000 
1 1 1   49   21   15 o   15.380   2.4240   14.190   3.7630   16.570   3.0580 -2.378000 4.849000 
1 1 1   49   21   16 o   10.430   2.3740   13.800   3.6280   7.0550   3.0610 6.744000 4.747000 
1 1 1   49   21   17 o   19.270   1.7790   18.490   2.5780   20.060   2.4530 -1.568000 3.558000 
1 1 1   49   21   18 o   20.390   1.5580   18.240   2.5350   22.530   1.8100 -4.294000 3.115000 
1 1 1   49   21   19 o   8.5900   2.2850   8.4770   3.1650   8.7020   3.2960 -0.2250000 4.569000 
1 1 1   49   21   20 o   17.270   1.5640   17.220   2.2490   17.320   2.1740 -0.1022000 3.128000 
1 1 1   49   21   21 o   13.970   1.9510   13.160   2.9880   14.770   2.5100 -1.617000 3.902000 
1 1 1   49   21   22 o   12.030   2.1850   12.990   2.9280   11.080   3.2450 1.911000 4.371000 
1 1 1   49   21   23 f   7.5970   2.1920   7.6030   3.0960   7.5910   3.1050 0.1268000E-01 4.384000 
1 1 1   49   21   24 o   15.690   1.7990   17.100   2.2230   14.280   2.8290 2.826000 3.598000 
1 1 1   49   21   25 o   8.0050   2.1780   6.3860   2.8850   9.6230   3.2630 -3.237000 4.356000 
1 1 1   49   21   26 o   13.410   2.0990   12.590   3.0710   14.230   2.8610 -1.642000 4.197000 
1 1 1   49   22    0 o   35.860   1.2400   35.860   1.2400   35.860   1.2400 0.000000 0.000000 
1 1 1   49   22    1 o   13.100   2.1900   11.670   3.3340   14.530   2.8410 -2.859000 4.380000 
1 1 1   49   22    2 o   18.980   1.4650   18.990   2.1170   18.970   2.0250 0.1735000E-01 2.930000 
1 1 1   49   22    3 o   16.660   1.7590   19.070   2.1510   14.240   2.7840 4.829000 3.518000 
1 1 1   49   22    4 o   14.190   2.0850   14.410   2.9190   13.970   2.9780 0.4486000 4.169000 
1 1 1   49   22    5 o   8.6250   2.2930   7.9930   3.1260   9.2580   3.3560 -1.264000 4.586000 
1 1 1   49   22    6 o   7.9450   2.2770   7.5020   3.1260   8.3880   3.3110 -0.8859000 4.554000 
1 1 1   49   22    7 o   9.9410   2.2580   7.5670   3.0850   12.320   3.2970 -4.749000 4.516000 
1 1 1   49   22    8 o   17.410   1.7190   19.190   2.1220   15.640   2.7050 3.555000 3.438000 
1 1 1   49   22    9 o   10.910   2.2050   8.3370   3.2320   13.490   3.0000 -5.154000 4.410000 
1 1 1   49   22   10 o   29.600   1.0070   30.210   1.4200   28.980   1.4280 1.228000 2.014000 
1 1 1   49   22   11 o   12.980   2.0990   9.9740   3.3430   15.990   2.5390 -6.018000 4.198000 
1 1 1   49   22   12 o   8.1560   2.2850   7.4370   3.1590   8.8740   3.3020 -1.437000 4.570000 
1 1 1   49   22   13 o   30.430   0.9872   31.170   1.5200   29.690   1.2600 1.481000 1.974000 
1 1 1   49   22   14 o   32.420   0.8593   32.170   1.2720   32.680   1.1550 -0.5096000 1.719000 
1 1 1   49   22   15 o   7.8420   2.2710   9.9720   3.6800   5.7130   2.6620 4.259000 4.542000 
1 1 1   49   22   16 o   23.810   1.3100   24.080   1.6480   23.550   2.0370 0.5245000 2.621000 
1 1 1   49   22   17 o   10.950   2.1940   13.000   2.8760   8.8950   3.3140 4.100000 4.388000 
1 1 1   49   22   18 o   17.020   1.5930   16.180   2.2130   17.850   2.2930 -1.661000 3.186000 
1 1 1   49   22   19 o   11.850   2.1330   10.270   3.1490   13.430   2.8770 -3.156000 4.266000 
1 1 1   49   22   20 o   9.2450   2.2730   10.550   3.2900   7.9380   3.1380 2.615000 4.546000 
1 1 1   49   22   21 o   5.9570   1.9190   6.0410   2.7670   5.8740   2.6600 0.1661000 3.838000 
1 1 1   49   22   22 f   7.8620   2.1970   8.8160   3.2290   6.9080   2.9790 1.909000 4.394000 
1 1 1   49   22   23 o   10.340   2.2550   9.3040   3.3020   11.370   3.0720 -2.070000 4.510000 
1 1 1   49   22   24 o   25.730   1.0860   26.800   1.4490   24.650   1.6180 2.152000 2.171000 
1 1 1   49   22   25 o   14.700   2.3570   10.710   3.3690   18.690   3.2960 -7.985000 4.713000 
1 1 1   49   23    0 o   9.2970   3.2690   9.2970   3.2690   9.2970   3.2690 0.000000 0.000000 
1 1 1   49   23    1 o   6.7950   2.1030   6.4010   2.9060   7.1880   3.0410 -0.7875000 4.206000 
1 1 1   49   23    2 o   11.550   2.3320   11.690   3.3750   11.400   3.2190 0.2879000 4.664000 
1 1 1   49   23    3 o   9.3430   2.3490   9.0160   3.3120   9.6700   3.3330 -0.6543000 4.698000 
1 1 1   49   23    4 o   12.600   2.1170   12.270   3.0260   12.940   2.9600 -0.6771000 4.233000 
1 1 1   49   23    5 o   15.110   1.8740   13.580   2.8660   16.630   2.4140 -3.048000 3.747000 
1 1 1   49   23    6 o   19.400   1.4410   20.680   1.8420   18.120   2.2180 2.562000 2.883000 
1 1 1   49   23    7 o   18.170   1.5450   16.640   2.3260   19.700   2.0350 -3.055000 3.091000 
1 1 1   49   23    8 o   9.2850   2.2730   6.2990   2.8310   12.270   3.5570 -5.972000 4.546000 
1 1 1   49   23    9 o   9.9740   2.3770   11.230   3.2580   8.7190   3.4630 2.510000 4.755000 
1 1 1   49   23   10 o   40.880   0.8958   41.520   1.2690   40.240   1.2640 1.275000 1.792000 
1 1 1   49   23   11 o   20.440   1.6570   22.250   2.1900   18.630   2.4860 3.611000 3.313000 
1 1 1   49   23   12 o   10.440   2.3570   12.510   3.4430   8.3770   3.2210 4.135000 4.715000 
1 1 1   49   23   13 o   6.0640   1.9960   4.7800   2.3330   7.3490   3.2400 -2.569000 3.992000 
1 1 1   49   23   14 f   29.810   0.9741   30.660   1.4580   28.950   1.2920 1.706000 1.948000 
1 1 1   49   23   15 o   7.2630   2.1230   7.0170   2.9680   7.5090   3.0370 -0.4924000 4.247000 
1 1 1   49   23   16 o   7.7390   2.0750   5.5440   2.5930   9.9340   3.2410 -4.390000 4.150000 
1 1 1   49   23   17 o   13.070   1.9860   13.800   2.6890   12.350   2.9250 1.451000 3.973000 
1 1 1   49   23   18 o   7.9750   2.1650   6.6580   2.8710   9.2920   3.2410 -2.634000 4.330000 
1 1 1   49   23   19 o   6.9180   2.0800   7.5810   3.0720   6.2560   2.8060 1.325000 4.161000 
1 1 1   49   23   20 o   9.1590   2.2390   9.4900   3.2040   8.8290   3.1280 0.6608000 4.477000 
1 1 1   49   23   21 o   9.5190   2.2260   11.100   3.1440   7.9340   3.1530 3.170000 4.453000 
1 1 1   49   23   22 o   23.050   1.1800   23.880   1.5840   22.230   1.7490 1.647000 2.360000 
1 1 1   49   23   23 o   9.1340   2.2370   7.3420   3.0260   10.930   3.2950 -3.583000 4.474000 
1 1 1   49   24    0 o   20.730   1.8990   20.730   1.8990   20.730   1.8990 0.000000 0.000000 
1 1 1   49   24    1 o   20.220   1.4520   22.300   1.7580   18.140   2.3120 4.164000 2.904000 
1 1 1   49   24    3 o   8.0350   2.2810   6.4370   2.9710   9.6320   3.4610 -3.196000 4.562000 
1 1 1   49   24    4 o   6.0630   1.9960   6.7430   3.0520   5.3820   2.5720 1.361000 3.992000 
1 1 1   49   24    5 o   11.250   2.3280   14.290   3.3770   8.2170   3.2040 6.069000 4.655000 
1 1 1   49   24    6 o   18.900   2.9360  ?   ?    18.900   2.9360      ?      ? 
1 1 1   49   24    7 f   25.590   1.6710   30.390   2.1170   20.780   2.5870 9.602000 3.343000 
1 1 1   49   24    8 o   26.790   1.3090   22.330   2.1050   31.250   1.5560 -8.920000 2.617000 
1 1 1   49   24    9 o   7.0300   2.1330   6.9160   3.0020   7.1430   3.0300 -0.2267000 4.265000 
1 1 1   49   24   10 o   29.140   1.1850   29.720   1.6840   28.570   1.6670 1.153000 2.369000 
1 1 1   49   24   11 o   7.4800   2.2060   8.4720   3.3540   6.4870   2.8670 1.985000 4.412000 
1 1 1   49   24   12 o   20.640   1.4730   20.060   2.3030   21.210   1.8350 -1.146000 2.945000 
1 1 1   49   24   13 o   6.8700   2.1280   7.4370   3.1700   6.3040   2.8420 1.133000 4.257000 
1 1 1   49   24   14 o   6.0590   1.9200   5.4110   2.5160   6.7070   2.9010 -1.296000 3.840000 
1 1 1   49   24   15 o   10.640   2.0000   13.680   2.5220   7.5970   3.1040 6.087000 4.000000 
1 1 1   49   24   16 o   15.610   1.7100   15.230   2.5360   16.000   2.2960 -0.7650000 3.421000 
1 1 1   49   24   17 o   10.810   2.1460   12.500   2.8600   9.1320   3.2010 3.363000 4.293000 
1 1 1   49   24   18 o   16.040   1.6450   17.150   2.0730   14.930   2.5550 2.224000 3.290000 
1 1 1   49   24   19 o   16.180   1.6270   15.320   2.3470   17.030   2.2540 -1.711000 3.254000 
1 1 1   49   24   20 f   14.760   1.8180   14.210   2.6170   15.320   2.5250 -1.110000 3.637000 
1 1 1   49   24   21 f   8.7610   2.2520   9.6090   3.2290   7.9130   3.1400 1.697000 4.505000 
1 1 1   49   24   22 o   7.8570   2.2200   7.3760   3.0790   8.3370   3.1990 -0.9609000 4.441000 
1 1 1   49   25    0 o   22.300   2.0500   22.300   2.0500   22.300   2.0500 0.000000 0.000000 
1 1 1   49   25    1 o   23.720   1.4110   22.850   2.1960   24.580   1.7740 -1.728000 2.823000 
1 1 1   49   25    2 o   40.310   1.0810   35.020   1.6940   45.600   1.3450 -10.58000 2.163000 
1 1 1   49   25    3 o   6.2630   2.0590   6.0490   2.8470   6.4770   2.9760 -0.4288000 4.119000 
1 1 1   49   25    4 o   5.3810   2.5950   5.3810   2.5950  ?   ?       ?      ? 
1 1 1   49   25    5 o   7.4440   3.1780   7.4440   3.1780  ?   ?       ?      ? 
1 1 1   49   25    6 f   7.9880   2.2430   6.6920   3.0510   9.2840   3.2890 -2.592000 4.486000 
1 1 1   49   25    7 o   22.700   1.5520   25.780   2.3570   19.620   2.0210 6.162000 3.105000 
1 1 1   49   25    8 o   15.950   1.9620   17.050   2.5960   14.860   2.9420 2.192000 3.924000 
1 1 1   49   25    9 o   10.200   2.5710   8.4740   3.3620   11.930   3.8910 -3.460000 5.142000 
1 1 1   49   25   10 o   20.440   1.2780   21.310   1.7310   19.570   1.8800 1.738000 2.556000 
1 1 1   49   25   11 o   7.7770   2.1690   8.5130   3.1230   7.0410   3.0090 1.472000 4.337000 
1 1 1   49   25   12 o   21.740   1.2240   20.900   1.8100   22.580   1.6490 -1.686000 2.449000 
1 1 1   49   25   13 o   14.150   1.9000   14.410   2.5610   13.890   2.8070 0.5184000 3.800000 
1 1 1   49   25   14 o   13.000   2.0330   13.790   2.8010   12.210   2.9480 1.580000 4.067000 
1 1 1   49   25   15 o   12.440   1.9720   13.610   2.6420   11.270   2.9280 2.342000 3.944000 
1 1 1   49   25   16 o   18.830   1.3440   18.320   1.8620   19.340   1.9370 -1.024000 2.687000 
1 1 1   49   25   17 o   17.800   1.5220   18.360   1.9590   17.240   2.3300 1.116000 3.044000 
1 1 1   49   25   18 f   11.080   2.2130   12.220   3.0610   9.9370   3.1980 2.281000 4.427000 
1 1 1   49   25   19 o   25.970   0.9915   25.190   1.4680   26.740   1.3330 -1.550000 1.983000 
1 1 1   49   25   20 o   8.1540   1.9470   4.9860   2.3970   11.320   3.0680 -6.335000 3.893000 
1 1 1   49   25   21 f   18.200   1.3920   18.960   1.8950   17.440   2.0380 1.523000 2.783000 
1 1 1   49   26    0 o   31.680   1.7520   31.680   1.7520   31.680   1.7520 0.000000 0.000000 
1 1 1   49   26    1 o   26.020   1.1620   25.300   1.8050   26.740   1.4650 -1.442000 2.324000 
1 1 1   49   26    2 o   28.920   1.1530   30.620   1.5570   27.210   1.7020 3.416000 2.307000 
1 1 1   49   26    3 o   14.690   2.1990   16.470   2.9390   12.900   3.2710 3.563000 4.397000 
1 1 1   49   26    4 o   14.550   2.1180   15.130   2.9900   13.970   3.0000 1.163000 4.236000 
1 1 1   49   26    5 f   17.310   1.7350   14.560   2.9240   20.060   1.8680 -5.506000 3.470000 
1 1 1   49   26    6 o   17.230   1.6450   16.510   2.5230   17.940   2.1110 -1.430000 3.289000 
1 1 1   49   26    7 o   15.590   1.7800   13.920   2.8720   17.250   2.1030 -3.325000 3.560000 
1 1 1   49   26    8 f   7.5120   2.1630   6.5520   2.9220   8.4730   3.1910 -1.921000 4.326000 
1 1 1   49   26    9 o   8.6500   2.1380   10.770   3.2000   6.5300   2.8370 4.241000 4.276000 
1 1 1   49   26   10 o   7.2090   2.1420   7.6560   3.1460   6.7620   2.9080 0.8937000 4.284000 
1 1 1   49   26   11 o   8.9880   2.2430   9.4720   3.2820   8.5030   3.0590 0.9693000 4.487000 
1 1 1   49   26   12 o   33.670   0.7997   33.960   1.1320   33.370   1.1300 0.5886000 1.599000 
1 1 1   49   26   13 o   19.290   1.3510   19.500   1.9810   19.070   1.8370 0.4342000 2.701000 
1 1 1   49   26   14 o   19.490   1.3070   18.730   1.8900   20.260   1.8060 -1.529000 2.614000 
1 1 1   49   26   15 o   24.570   1.0840   25.560   1.4410   23.590   1.6190 1.971000 2.167000 
1 1 1   49   26   16 o   13.430   1.9810   12.110   3.0740   14.750   2.5000 -2.642000 3.962000 
1 1 1   49   26   17 o   15.510   1.6310   15.160   2.3380   15.870   2.2740 -0.7077000 3.262000 
1 1 1   49   26   18 o   14.270   1.8310   12.940   2.6560   15.600   2.5210 -2.668000 3.662000 
1 1 1   49   26   19 o   10.440   2.2320   8.6450   3.2090   12.230   3.1030 -3.582000 4.464000 
1 1 1   49   27    0 o   22.470   1.7530   22.470   1.7530   22.470   1.7530 0.000000 0.000000 
1 1 1   49   27    1 o   16.480   1.7640   19.930   1.9930   13.030   2.9110 6.901000 3.528000 
1 1 1   49   27    2 o   9.7880   2.2100   11.900   3.1360   7.6760   3.1150 4.223000 4.420000 
1 1 1   49   27    3 o   5.9000   1.9160   6.1620   2.7820   5.6390   2.6350 0.5233000 3.832000 
1 1 1   49   27    4 o   11.700   2.2180   10.450   3.2410   12.960   3.0290 -2.507000 4.436000 
1 1 1   49   27    5 o   10.030   2.3190   9.9200   3.2080   10.140   3.3490 -0.2156000 4.638000 
1 1 1   49   27    6 o   17.450   1.6060   15.440   2.5400   19.460   1.9660 -4.025000 3.212000 
1 1 1   49   27    7 o   20.120   1.4190   18.120   2.1690   22.110   1.8310 -3.988000 2.838000 
1 1 1   49   27    8 o   15.190   1.9580   17.910   2.0570   12.470   3.3320 5.432000 3.916000 
1 1 1   49   27    9 o   13.190   2.0870   11.700   3.1090   14.670   2.7850 -2.971000 4.174000 
1 1 1   49   27   10 o   9.1920   2.2390   9.8840   3.1510   8.4990   3.1830 1.385000 4.479000 
1 1 1   49   27   11 o   21.590   1.2670   21.910   1.7350   21.270   1.8470 0.6360000 2.534000 
1 1 1   49   27   12 o   37.920   0.7367   37.720   1.0420   38.120   1.0410 -0.4040000 1.473000 
1 1 1   49   27   13 o   7.6550   2.0860   5.6270   2.6280   9.6830   3.2410 -4.056000 4.173000 
1 1 1   49   27   14 o   18.630   1.4810   20.620   1.9430   16.640   2.2350 3.980000 2.962000 
1 1 1   49   27   15 o   18.380   1.3500   17.940   2.0350   18.810   1.7740 -0.8720000 2.700000 
1 1 1   49   27   16 o   14.130   1.9590   15.690   2.5270   12.570   2.9930 3.123000 3.917000 
1 1 1   49   27   17 o   7.6270   1.9600   4.5290   2.2250   10.720   3.2290 -6.195000 3.921000 
1 1 1   49   28    0 o   7.8970   3.1570   7.8970   3.1570   7.8970   3.1570 0.000000 0.000000 
1 1 1   49   28    1 o   12.870   2.0890   12.350   2.9320   13.390   2.9760 -1.047000 4.178000 
1 1 1   49   28    2 o   9.7910   2.2670   8.1450   3.1880   11.440   3.2240 -3.291000 4.534000 
1 1 1   49   28    3 f   6.8580   2.0970   7.0950   3.0320   6.6220   2.8990 0.4736000 4.195000 
1 1 1   49   28    4 o   18.720   1.4170   18.580   2.0090   18.860   1.9990 -0.2749000 2.834000 
1 1 1   49   28    5 o   5.4580   1.8210   6.2190   2.8280   4.6980   2.2940 1.521000 3.641000 
1 1 1   49   28    6 o   10.870   2.2100   12.530   3.0330   9.2180   3.2150 3.312000 4.420000 
1 1 1   49   28    7 o   13.920   1.9280   11.270   3.1690   16.580   2.1970 -5.310000 3.856000 
1 1 1   49   28    8 o   19.890   1.4010   19.640   2.0540   20.140   1.9040 -0.5043000 2.801000 
1 1 1   49   28    9 o   6.9520   2.0860   7.6290   3.1020   6.2750   2.7890 1.354000 4.171000 
1 1 1   49   28   10 o   9.6640   2.3450   8.6080   3.4380   10.720   3.1910 -2.113000 4.691000 
1 1 1   49   28   11 o   30.420   0.9530   30.340   1.4910   30.490   1.1870 -0.1538000 1.906000 
1 1 1   49   28   12 o   32.370   0.9075   32.090   1.3790   32.660   1.1810 -0.5687000 1.815000 
1 1 1   49   28   13 o   22.650   1.2090   22.650   1.8770   22.660   1.5260 -0.1204000E-01 2.419000 
1 1 1   49   28   14 o   11.950   2.1950   13.020   3.0970   10.870   3.1110 2.159000 4.390000 
1 1 1   49   28   15 o   8.8370   2.4550   9.2320   3.7430   8.4410   3.1770 0.7914000 4.909000 
1 1 1   49   29    0 o   17.470   3.2720   17.470   3.2720   17.470   3.2720 0.000000 0.000000 
1 1 1   49   29    1 f   11.150   2.7330   10.380   3.9340   11.920   3.7960 -1.536000 5.467000 
1 1 1   49   29    2 f   9.5250   2.6390   10.170   3.8500   8.8840   3.6100 1.282000 5.278000 
1 1 1   49   29    3 o   9.1540   2.5760   10.290   3.7630   8.0210   3.5190 2.265000 5.152000 
1 1 1   49   29    4 o   16.570   2.4750   16.450   3.4300   16.690   3.5690 -0.2395000 4.950000 
1 1 1   49   29    5 o   13.870   2.4760   12.540   3.8540   15.190   3.1110 -2.645000 4.953000 
1 1 1   49   29    6 o   14.590   2.3380   13.020   3.7180   16.150   2.8360 -3.133000 4.676000 
1 1 1   49   29    7 o   14.040   2.4730   14.310   3.7270   13.770   3.2530 0.5409000 4.947000 
1 1 1   49   29    8 o   29.500   1.6050   28.240   2.8650   30.750   1.4470 -2.510000 3.210000 
1 1 1   49   29    9 o   19.300   2.6480   19.540   4.7120   19.070   2.4160 0.4734000 5.296000 
1 1 1   49   29   10 o   19.960   2.4360   16.690   4.5000   23.230   1.8680 -6.543000 4.872000 
1 1 1   49   29   11 o   16.090   2.8680   19.220   4.6030   12.960   3.4230 6.263000 5.736000 
1 1 1   49   29   12 o   14.880   2.5630   11.970   4.5060   17.790   2.4440 -5.819000 5.126000 
1 1 1   49   29   13 o   21.010   2.4810   17.730   4.6020   24.290   1.8560 -6.564000 4.962000 
1 1 1   49   30    3 o   12.090   4.3700  ?   ?    12.090   4.3700      ?      ? 
1 1 1   49   30    4 o   23.150   3.4600  ?   ?    23.150   3.4600      ?      ? 
1 1 1   49   30    5 o   10.480   4.3850  ?   ?    10.480   4.3850      ?      ? 
1 1 1   49   30    6 o   24.730   2.8030  ?   ?    24.730   2.8030      ?      ? 
1 1 1   49   30    7 o   8.7000   3.8950  ?   ?    8.7000   3.8950      ?      ? 
1 1 1   49   30    8 o   25.040   2.9900  ?   ?    25.040   2.9900      ?      ? 
1 1 1   49   30    9 o   29.880   2.5620  ?   ?    29.880   2.5620      ?      ? 
1 1 1   50    0    0 o   42.270   1.5190   42.270   1.5190   42.270   1.5190 0.000000 0.000000 
1 1 1   50    0    1 o   66.290   0.8454   66.290   0.8454   66.290   0.8454 0.000000 0.000000 
1 1 1   50    0    2 o   63.940   0.8815   63.940   0.8815   63.940   0.8815 0.000000 0.000000 
1 1 1   50    0    3 o   40.240   1.1340   40.240   1.1340   40.240   1.1340 0.000000 0.000000 
1 1 1   50    0    4 o   30.830   1.4220   30.830   1.4220   30.830   1.4220 0.000000 0.000000 
1 1 1   50    0    5 o   17.260   2.4610   17.260   2.4610   17.260   2.4610 0.000000 0.000000 
1 1 1   50    0    6 o   9.9930   3.3750   9.9930   3.3750   9.9930   3.3750 0.000000 0.000000 
1 1 1   50    0    7 f   8.0020   3.2250   8.0020   3.2250   8.0020   3.2250 0.000000 0.000000 
1 1 1   50    0    8 o   4.6660   2.3390   4.6660   2.3390   4.6660   2.3390 0.000000 0.000000 
1 1 1   50    0    9 o   6.0110   2.7880   6.0110   2.7880   6.0110   2.7880 0.000000 0.000000 
1 1 1   50    0   10 o   15.860   2.7490   15.860   2.7490   15.860   2.7490 0.000000 0.000000 
1 1 1   50    0   11 o   36.680   1.3620   36.680   1.3620   36.680   1.3620 0.000000 0.000000 
1 1 1   50    0   12 o   38.940   1.0940   38.940   1.0940   38.940   1.0940 0.000000 0.000000 
1 1 1   50    0   13 o   23.160   1.7760   23.160   1.7760   23.160   1.7760 0.000000 0.000000 
1 1 1   50    0   14 o   36.560   1.1540   36.560   1.1540   36.560   1.1540 0.000000 0.000000 
1 1 1   50    0   15 f   32.540   1.2450   32.540   1.2450   32.540   1.2450 0.000000 0.000000 
1 1 1   50    0   16 o   5.2300   2.5090   5.2300   2.5090   5.2300   2.5090 0.000000 0.000000 
1 1 1   50    0   17 o   30.860   1.3490   30.860   1.3490   30.860   1.3490 0.000000 0.000000 
1 1 1   50    0   18 o   52.530   1.0220   52.530   1.0220   52.530   1.0220 0.000000 0.000000 
1 1 1   50    0   19 o   16.430   2.9450   16.430   2.9450   16.430   2.9450 0.000000 0.000000 
1 1 1   50    0   20 o   34.970   1.1930   34.970   1.1930   34.970   1.1930 0.000000 0.000000 
1 1 1   50    0   21 o   26.710   1.4570   26.710   1.4570   26.710   1.4570 0.000000 0.000000 
1 1 1   50    0   22 o   36.970   1.1180   36.970   1.1180   36.970   1.1180 0.000000 0.000000 
1 1 1   50    0   23 o   12.500   3.0540   12.500   3.0540   12.500   3.0540 0.000000 0.000000 
1 1 1   50    0   24 o   4.6960   2.3180   4.6960   2.3180   4.6960   2.3180 0.000000 0.000000 
1 1 1   50    0   25 o   4.5710   2.2690   4.5710   2.2690   4.5710   2.2690 0.000000 0.000000 
1 1 1   50    0   26 o   13.660   2.9080   13.660   2.9080   13.660   2.9080 0.000000 0.000000 
1 1 1   50    0   27 o   23.830   1.6220   23.830   1.6220   23.830   1.6220 0.000000 0.000000 
1 1 1   50    0   28 o   10.900   3.2610   10.900   3.2610   10.900   3.2610 0.000000 0.000000 
1 1 1   50    0   29 o   8.1960   3.1950   8.1960   3.1950   8.1960   3.1950 0.000000 0.000000 
1 1 1   50    0   30 o   14.450   2.6000   14.450   2.6000   14.450   2.6000 0.000000 0.000000 
1 1 1   50    0   31 o   9.1570   3.1770   9.1570   3.1770   9.1570   3.1770 0.000000 0.000000 
1 1 1   50    0   32 o   7.3630   3.0660   7.3630   3.0660   7.3630   3.0660 0.000000 0.000000 
1 1 1   50    0   33 o   9.7280   3.3000   9.7280   3.3000   9.7280   3.3000 0.000000 0.000000 
1 1 1   50    1    0 o   67.070   0.8370   67.070   0.8370   67.070   0.8370 0.000000 0.000000 
1 1 1   50    1    1 o   61.910   0.6217   62.040   0.8903   61.780   0.8678 0.2510000 1.243000 
1 1 1   50    1    2 f   61.300   0.6215   61.220   0.8907   61.370   0.8668 -0.1508000 1.243000 
1 1 1   50    1    3 o   55.550   0.6502   55.710   0.8976   55.380   0.9408 0.3277000 1.300000 
1 1 1   50    1    4 f   41.120   0.7800   40.880   1.1160   41.360   1.0900 -0.4752000 1.560000 
1 1 1   50    1    5 o   25.120   1.2030   26.090   1.6420   24.160   1.7580 1.934000 2.406000 
1 1 1   50    1    6 o   34.230   0.9000   34.240   1.2490   34.230   1.2960 0.7587000E-02 1.800000 
1 1 1   50    1    7 o   18.820   1.5620   18.800   2.2420   18.830   2.1750 -0.3394000E-01 3.124000 
1 1 1   50    1    8 o   15.860   1.8980   17.240   2.3840   14.490   2.9540 2.745000 3.797000 
1 1 1   50    1    9 o   4.5070   2.2490   4.5070   2.2490  ?   ?       ?      ? 
1 1 1   50    1   10 o   33.490   0.9849   34.210   1.4460   32.760   1.3380 1.450000 1.970000 
1 1 1   50    1   11 o   18.060   2.1110   19.610   2.4550   16.510   3.4360 3.098000 4.223000 
1 1 1   50    1   12 o   14.980   1.9950   17.410   2.4260   12.540   3.1680 4.869000 3.990000 
1 1 1   50    1   13 o   23.040   1.2390   23.760   1.7010   22.320   1.8020 1.442000 2.478000 
1 1 1   50    1   14 f   25.010   1.1320   23.910   1.6420   26.110   1.5600 -2.205000 2.265000 
1 1 1   50    1   15 o   29.330   0.9940   28.870   1.3920   29.780   1.4190 -0.9192000 1.988000 
1 1 1   50    1   16 o   14.980   1.9410   14.110   2.9810   15.840   2.4860 -1.729000 3.881000 
1 1 1   50    1   17 o   28.840   1.0090   30.430   1.3710   27.260   1.4820 3.166000 2.019000 
1 1 1   50    1   18 o   49.330   0.7036   48.730   1.0600   49.940   0.9249 -1.213000 1.407000 
1 1 1   50    1   19 o   23.400   1.4620   23.880   1.7520   22.930   2.3400 0.9539000 2.923000 
1 1 1   50    1   20 o   42.110   0.7554   40.780   1.0150   43.430   1.1180 -2.657000 1.511000 
1 1 1   50    1   21 o   30.900   0.8914   30.720   1.2650   31.070   1.2560 -0.3496000 1.783000 
1 1 1   50    1   22 o   25.630   1.0830   25.130   1.5850   26.140   1.4750 -1.018000 2.166000 
1 1 1   50    1   23 o   14.440   1.9430   11.130   3.1860   17.740   2.2250 -6.607000 3.886000 
1 1 1   50    1   24 o   20.940   1.3780   20.090   2.0720   21.800   1.8160 -1.710000 2.755000 
1 1 1   50    1   25 o   5.9080   1.9370   6.2500   2.8350   5.5650   2.6390 0.6852000 3.873000 
1 1 1   50    1   26 o   9.4000   2.3160   9.1470   3.3240   9.6530   3.2270 -0.5056000 4.633000 
1 1 1   50    1   27 o   20.160   1.3690   19.330   2.0090   21.000   1.8610 -1.677000 2.739000 
1 1 1   50    1   28 o   18.710   1.4450   18.850   1.9250   18.570   2.1550 0.2774000 2.890000 
1 1 1   50    1   29 o   9.0830   2.2430   7.6860   3.0870   10.480   3.2550 -2.794000 4.486000 
1 1 1   50    1   30 o   7.1080   2.1130   7.0060   2.9720   7.2100   3.0030 -0.2043000 4.225000 
1 1 1   50    1   31 o   8.9250   2.1520   11.050   3.1420   6.7980   2.9430 4.255000 4.305000 
1 1 1   50    1   32 o   10.540   2.2710   11.250   3.1750   9.8350   3.2470 1.411000 4.541000 
1 1 1   50    1   33 o   11.710   2.0940   14.780   2.6890   8.6280   3.2090 6.156000 4.187000 
1 1 1   50    2    0 o   91.300   0.8398   91.300   0.8398   91.300   0.8398 0.000000 0.000000 
1 1 1   50    2    1 o   39.140   0.8318   38.780   1.2130   39.500   1.1380 -0.7180000 1.664000 
1 1 1   50    2    2 o   76.690   0.5822   76.670   0.8253   76.710   0.8214 -0.3465000E-01 1.164000 
1 1 1   50    2    3 o   51.190   0.6668   51.440   0.9390   50.940   0.9469 0.5019000 1.334000 
1 1 1   50    2    4 o   31.300   0.9511   30.480   1.4030   32.120   1.2840 -1.640000 1.902000 
1 1 1   50    2    5 o   10.380   2.3750   11.400   3.3090   9.3610   3.4080 2.035000 4.751000 
1 1 1   50    2    6 o   40.040   0.7878   39.250   1.1170   40.830   1.1120 -1.587000 1.576000 
1 1 1   50    2    7 o   9.0200   2.1930   11.760   3.3120   6.2820   2.8740 5.478000 4.386000 
1 1 1   50    2    8 f   8.4750   2.3300   8.3750   3.2650   8.5750   3.3250 -0.2003000 4.660000 
1 1 1   50    2    9 o   6.9690   2.1140   5.7100   2.7050   8.2290   3.2490 -2.518000 4.227000 
1 1 1   50    2   10 o   20.230   1.5610   20.840   2.0280   19.620   2.3740 1.216000 3.123000 
1 1 1   50    2   11 o   18.390   1.8170   18.270   2.6700   18.520   2.4660 -0.2538000 3.634000 
1 1 1   50    2   12 o   6.7170   2.0660   5.3980   2.5940   8.0360   3.2170 -2.638000 4.132000 
1 1 1   50    2   13 o   7.8760   2.2230   8.3680   3.1980   7.3850   3.0900 0.9831000 4.447000 
1 1 1   50    2   14 o   21.150   1.3370   21.440   1.8280   20.860   1.9510 0.5715000 2.674000 
1 1 1   50    2   15 o   39.070   0.7841   39.000   1.1110   39.130   1.1070 -0.1310000 1.568000 
1 1 1   50    2   16 o   37.860   0.8052   37.610   1.1560   38.110   1.1210 -0.4995000 1.610000 
1 1 1   50    2   17 o   31.440   0.9272   31.350   1.3210   31.520   1.3020 -0.1729000 1.854000 
1 1 1   50    2   18 o   28.100   1.2400   26.040   1.7510   30.160   1.7570 -4.122000 2.481000 
1 1 1   50    2   19 o   21.980   1.6340   20.170   2.6860   23.790   1.8620 -3.615000 3.268000 
1 1 1   50    2   20 f   46.110   0.6508   46.170   0.9131   46.040   0.9276 0.1332000 1.302000 
1 1 1   50    2   21 o   25.070   1.0610   24.980   1.4950   25.170   1.5070 -0.1938000 2.123000 
1 1 1   50    2   22 o   18.470   1.4470   19.880   1.8330   17.050   2.2380 2.834000 2.893000 
1 1 1   50    2   23 o   19.840   1.3490   19.440   1.8770   20.240   1.9390 -0.7989000 2.698000 
1 1 1   50    2   24 o   34.670   0.8333   35.640   1.1440   33.700   1.2120 1.944000 1.667000 
1 1 1   50    2   25 o   5.9920   1.9540   6.4130   2.8750   5.5700   2.6480 0.8427000 3.909000 
1 1 1   50    2   26 o   20.320   1.7500   14.530   3.0640   26.110   1.6930 -11.58000 3.501000 
1 1 1   50    2   27 o   22.690   1.4880   19.990   2.5290   25.390   1.5660 -5.405000 2.975000 
1 1 1   50    2   28 o   24.930   1.0950   23.810   1.5770   26.050   1.5190 -2.237000 2.190000 
1 1 1   50    2   29 o   7.4150   2.1610   7.1720   2.9960   7.6590   3.1150 -0.4870000 4.322000 
1 1 1   50    2   30 o   24.260   1.1070   23.440   1.6310   25.080   1.4970 -1.634000 2.214000 
1 1 1   50    2   31 o   9.9420   2.2770   9.5210   3.1990   10.360   3.2420 -0.8424000 4.555000 
1 1 1   50    2   32 o   13.340   2.0040   12.530   2.9330   14.140   2.7320 -1.611000 4.008000 
1 1 1   50    2   33 o   9.4180   2.3150   8.7110   3.2390   10.120   3.3070 -1.414000 4.629000 
1 1 1   50    3    0 o   82.520   0.8340   82.520   0.8340   82.520   0.8340 0.000000 0.000000 
1 1 1   50    3    1 o   29.150   1.0620   28.710   1.5040   29.590   1.4990 -0.8803000 2.123000 
1 1 1   50    3    2 o   81.260   0.5849   80.810   0.8295   81.710   0.8248 -0.9008000 1.170000 
1 1 1   50    3    3 o   33.920   0.9166   33.760   1.3360   34.080   1.2550 -0.3164000 1.833000 
1 1 1   50    3    4 f   23.400   1.2390   22.860   1.7650   23.940   1.7400 -1.081000 2.479000 
1 1 1   50    3    5 o   37.950   0.8142   39.030   1.1180   36.880   1.1840 2.150000 1.628000 
1 1 1   50    3    6 o   25.640   1.1420   26.760   1.5340   24.520   1.6920 2.243000 2.284000 
1 1 1   50    3    7 o   28.430   1.0260   27.320   1.4830   29.530   1.4180 -2.202000 2.052000 
1 1 1   50    3    8 o   7.3690   2.1820   8.3020   3.2620   6.4360   2.9000 1.866000 4.364000 
1 1 1   50    3    9 o   20.370   1.4420   21.120   1.9640   19.630   2.1130 1.490000 2.885000 
1 1 1   50    3   10 o   24.140   1.4160   23.040   2.1080   25.240   1.8910 -2.198000 2.832000 
1 1 1   50    3   11 o   31.660   0.9342   31.020   1.3420   32.310   1.3000 -1.290000 1.868000 
1 1 1   50    3   12 o   18.560   1.6250   20.130   2.0920   16.990   2.4880 3.135000 3.251000 
1 1 1   50    3   13 f   18.850   1.5260   20.300   2.0030   17.410   2.3020 2.899000 3.051000 
1 1 1   50    3   14 o   40.580   0.7963   41.780   1.0230   39.380   1.2200 2.402000 1.593000 
1 1 1   50    3   15 o   39.500   0.7849   38.930   1.1450   40.080   1.0740 -1.149000 1.570000 
1 1 1   50    3   16 o   43.290   0.7370   43.700   1.0320   42.870   1.0530 0.8298000 1.474000 
1 1 1   50    3   17 o   54.400   0.6254   54.400   0.8672   54.390   0.9015 0.8720000E-02 1.251000 
1 1 1   50    3   18 f   9.0840   2.2580   7.8640   3.1550   10.300   3.2310 -2.439000 4.516000 
1 1 1   50    3   19 o   11.240   2.5280   12.420   3.3560   10.070   3.7820 2.352000 5.056000 
1 1 1   50    3   20 o   46.210   0.6908   45.170   0.9384   47.250   1.0140 -2.089000 1.382000 
1 1 1   50    3   21 o   16.540   1.6190   16.500   2.3130   16.590   2.2660 -0.8569000E-01 3.238000 
1 1 1   50    3   22 o   21.170   1.2290   21.490   1.6790   20.850   1.7950 0.6341000 2.457000 
1 1 1   50    3   23 o   20.800   1.3080   22.140   1.7070   19.460   1.9830 2.685000 2.616000 
1 1 1   50    3   24 o   36.270   0.8073   37.510   1.0860   35.030   1.1950 2.483000 1.615000 
1 1 1   50    3   25 o   9.2270   2.3440   8.2740   3.1880   10.180   3.4370 -1.906000 4.688000 
1 1 1   50    3   26 o   13.960   2.1890   12.520   3.0460   15.400   3.1440 -2.886000 4.378000 
1 1 1   50    3   27 o   25.930   1.0840   26.070   1.5170   25.790   1.5480 0.2761000 2.167000 
1 1 1   50    3   28 o   21.610   1.2810   23.060   1.6670   20.170   1.9450 2.891000 2.562000 
1 1 1   50    3   29 o   13.580   2.0110   13.990   2.7420   13.180   2.9410 0.8164000 4.021000 
1 1 1   50    3   30 f   33.810   0.8314   32.550   1.2040   35.070   1.1470 -2.514000 1.663000 
1 1 1   50    3   31 o   5.8560   1.9010   6.0680   2.7530   5.6440   2.6220 0.4247000 3.802000 
1 1 1   50    3   32 o   6.7510   2.0680   6.0840   2.7680   7.4180   3.0730 -1.334000 4.136000 
1 1 1   50    3   33 o   8.1260   2.2310   6.8990   2.9760   9.3530   3.3230 -2.454000 4.461000 
1 1 1   50    4    0 o  101.000   0.8495  101.000   0.8495  101.000   0.8495 0.000000 0.000000 
1 1 1   50    4    1 o   20.720   1.4940   19.430   2.1980   22.000   2.0250 -2.566000 2.988000 
1 1 1   50    4    2 o   71.050   0.5925   71.440   0.8391   70.670   0.8368 0.7730000 1.185000 
1 1 1   50    4    3 o   20.400   1.5140   18.550   2.3510   22.240   1.9080 -3.683000 3.028000 
1 1 1   50    4    4 o   24.860   1.2160   26.090   1.5970   23.630   1.8340 2.457000 2.432000 
1 1 1   50    4    5 o   37.540   0.8466   37.510   1.2140   37.570   1.1810 -0.5818000E-01 1.693000 
1 1 1   50    4    6 o   36.950   0.8395   36.520   1.1760   37.380   1.1980 -0.8665000 1.679000 
1 1 1   50    4    7 o   19.870   1.4720   20.820   1.9710   18.920   2.1860 1.901000 2.943000 
1 1 1   50    4    8 o   8.0060   2.2860   8.2610   3.2750   7.7510   3.1910 0.5093000 4.572000 
1 1 1   50    4    9 o   33.330   0.9114   33.390   1.2870   33.280   1.2910 0.1069000 1.823000 
1 1 1   50    4   10 o   35.890   0.8479   36.440   1.1610   35.330   1.2360 1.112000 1.696000 
1 1 1   50    4   11 o   28.410   1.0580   26.950   1.5630   29.870   1.4250 -2.924000 2.116000 
1 1 1   50    4   12 o   26.080   1.1170   25.860   1.5670   26.300   1.5930 -0.4446000 2.235000 
1 1 1   50    4   13 f   31.220   0.9290   31.610   1.3230   30.830   1.3050 0.7782000 1.858000 
1 1 1   50    4   14 o   37.500   0.7812   37.490   1.1280   37.510   1.0810 -0.1746000E-01 1.562000 
1 1 1   50    4   15 o   33.620   0.8684   33.690   1.2260   33.550   1.2300 0.1395000 1.737000 
1 1 1   50    4   16 o   32.430   0.9340   30.610   1.3740   34.260   1.2650 -3.645000 1.868000 
1 1 1   50    4   17 o   50.160   0.6563   51.050   0.9192   49.270   0.9371 1.779000 1.313000 
1 1 1   50    4   18 o   16.950   1.8460   14.060   2.8450   19.840   2.3540 -5.771000 3.693000 
1 1 1   50    4   19 o   9.6140   2.2890   9.0890   3.1890   10.140   3.2840 -1.050000 4.577000 
1 1 1   50    4   20 o   28.060   0.9743   27.940   1.3830   28.190   1.3730 -0.2478000 1.949000 
1 1 1   50    4   21 o   6.5710   2.0500   6.7060   2.9370   6.4360   2.8590 0.2700000 4.099000 
1 1 1   50    4   22 o   30.850   0.9069   29.410   1.3250   32.280   1.2380 -2.869000 1.814000 
1 1 1   50    4   23 o   32.600   0.8789   31.510   1.2750   33.690   1.2100 -2.179000 1.758000 
1 1 1   50    4   24 f   23.710   1.3020   21.520   1.8520   25.910   1.8290 -4.388000 2.603000 
1 1 1   50    4   25 o   21.240   1.6200   18.470   2.3890   24.000   2.1880 -5.528000 3.240000 
1 1 1   50    4   26 f   16.010   1.8200   14.880   2.6850   17.130   2.4570 -2.245000 3.640000 
1 1 1   50    4   27 o   18.220   1.5430   16.120   2.4340   20.320   1.8970 -4.200000 3.086000 
1 1 1   50    4   28 o   13.640   1.9990   14.510   2.6810   12.770   2.9670 1.741000 3.999000 
1 1 1   50    4   29 o   11.780   2.1890   13.240   2.8680   10.320   3.3080 2.915000 4.378000 
1 1 1   50    4   30 o   22.290   1.1800   23.030   1.5680   21.550   1.7650 1.473000 2.361000 
1 1 1   50    4   31 f   8.9140   2.2470   9.8540   3.2370   7.9730   3.1180 1.881000 4.494000 
1 1 1   50    4   32 o   8.0090   2.1710   9.6410   3.2810   6.3780   2.8430 3.263000 4.342000 
1 1 1   50    4   33 o   13.270   2.0690   12.070   3.0880   14.470   2.7530 -2.398000 4.138000 
1 1 1   50    5    0 o   72.420   0.8460   72.420   0.8460   72.420   0.8460 0.000000 0.000000 
1 1 1   50    5    1 o   10.530   2.4310   11.660   3.4680   9.3880   3.4070 2.276000 4.861000 
1 1 1   50    5    2 o   65.600   0.5903   65.040   0.8372   66.160   0.8324 -1.120000 1.181000 
1 1 1   50    5    3 o   15.780   1.9420   15.290   2.7780   16.260   2.7150 -0.9760000 3.884000 
1 1 1   50    5    4 o   25.120   1.2230   23.150   1.8550   27.090   1.5950 -3.943000 2.446000 
1 1 1   50    5    5 o   30.480   1.0070   30.280   1.4030   30.680   1.4450 -0.4055000 2.015000 
1 1 1   50    5    6 o   53.980   0.6539   53.780   0.9189   54.180   0.9306 -0.4058000 1.308000 
1 1 1   50    5    7 o   8.6530   2.3250   7.5120   3.1660   9.7940   3.4040 -2.283000 4.649000 
1 1 1   50    5    8 o   14.060   2.0960   12.800   3.1730   15.330   2.7410 -2.527000 4.193000 
1 1 1   50    5    9 o   34.340   0.8959   33.090   1.3020   35.580   1.2310 -2.491000 1.792000 
1 1 1   50    5   10 o   29.360   1.1180   31.450   1.3300   27.280   1.7990 4.165000 2.237000 
1 1 1   50    5   11 o   6.4260   2.0630   6.4420   2.9200   6.4100   2.9140 0.3243000E-01 4.125000 
1 1 1   50    5   12 o   18.580   1.5450   20.170   1.9950   16.990   2.3590 3.186000 3.090000 
1 1 1   50    5   13 o   14.430   1.9610   13.950   2.8470   14.920   2.6980 -0.9710000 3.922000 
1 1 1   50    5   14 o   44.730   0.7044   43.940   1.0130   45.510   0.9794 -1.566000 1.409000 
1 1 1   50    5   15 o   25.980   1.1230   27.110   1.5100   24.850   1.6630 2.255000 2.246000 
1 1 1   50    5   16 o   10.670   2.3230   10.250   3.3090   11.090   3.2620 -0.8461000 4.647000 
1 1 1   50    5   17 o   22.900   1.2490   23.590   1.7110   22.220   1.8210 1.366000 2.499000 
1 1 1   50    5   18 o   24.830   1.6060   25.700   2.1400   23.970   2.3940 1.726000 3.211000 
1 1 1   50    5   19 o   6.8440   2.0810   6.5430   2.8910   7.1450   2.9960 -0.6014000 4.163000 
1 1 1   50    5   20 o   17.300   1.5940   15.660   2.4320   18.950   2.0610 -3.284000 3.188000 
1 1 1   50    5   21 o   9.2930   2.2640   10.260   3.2270   8.3280   3.1760 1.929000 4.528000 
1 1 1   50    5   22 o   22.870   1.1910   22.770   1.6580   22.970   1.7100 -0.2025000 2.382000 
1 1 1   50    5   23 o   23.700   1.1590   22.310   1.6880   25.080   1.5890 -2.762000 2.319000 
1 1 1   50    5   24 o   11.410   2.3990   10.230   3.2980   12.600   3.4850 -2.367000 4.798000 
1 1 1   50    5   25 o   30.800   1.2940   29.160   2.1330   32.450   1.4650 -3.298000 2.588000 
1 1 1   50    5   26 o   6.1620   2.0140   5.8390   2.7060   6.4840   2.9830 -0.6448000 4.027000 
1 1 1   50    5   27 o   9.2040   2.2210   10.870   3.1910   7.5380   3.0900 3.333000 4.442000 
1 1 1   50    5   28 o   15.620   1.7640   17.520   2.1670   13.720   2.7840 3.798000 3.528000 
1 1 1   50    5   29 o   6.1340   1.9680   5.9840   2.7360   6.2830   2.8290 -0.2994000 3.935000 
1 1 1   50    5   30 o   21.620   1.2390   22.590   1.6730   20.660   1.8270 1.935000 2.478000 
1 1 1   50    5   31 o   8.5470   2.2560   8.4690   3.1610   8.6250   3.2200 -0.1561000 4.512000 
1 1 1   50    5   32 o   9.3450   2.2970   9.6470   3.2550   9.0430   3.2430 0.6043000 4.595000 
1 1 1   50    6    0 o   39.750   1.1480   39.750   1.1480   39.750   1.1480 0.000000 0.000000 
1 1 1   50    6    1 o   7.2560   2.1380   8.9060   3.3450   5.6070   2.6660 3.299000 4.277000 
1 1 1   50    6    2 o   47.290   0.7062   46.260   1.0090   48.330   0.9882 -2.075000 1.412000 
1 1 1   50    6    3 o   23.230   1.2780   23.050   1.8410   23.410   1.7730 -0.3608000 2.556000 
1 1 1   50    6    4 o   12.210   2.2700   10.950   3.3570   13.470   3.0580 -2.521000 4.541000 
1 1 1   50    6    5 o   12.930   2.2020   11.430   3.2850   14.440   2.9350 -3.010000 4.405000 
1 1 1   50    6    6 o   27.920   1.0620   28.100   1.5160   27.750   1.4880 0.3496000 2.125000 
1 1 1   50    6    7 o   20.200   1.4110   20.950   1.9000   19.460   2.0860 1.494000 2.821000 
1 1 1   50    6    8 o   13.530   2.0680   16.730   2.5250   10.340   3.2760 6.390000 4.136000 
1 1 1   50    6    9 o   19.570   1.5750   18.180   2.2020   20.960   2.2520 -2.783000 3.150000 
1 1 1   50    6   10 o   29.100   1.0080   28.380   1.4660   29.820   1.3840 -1.433000 2.015000 
1 1 1   50    6   11 o   4.8730   1.6940   5.0190   2.4390   4.7260   2.3520 0.2935000 3.388000 
1 1 1   50    6   12 o   9.3970   2.2910   11.030   3.2800   7.7680   3.1990 3.258000 4.582000 
1 1 1   50    6   13 o   15.490   1.8770   15.660   2.6140   15.320   2.6940 0.3454000 3.754000 
1 1 1   50    6   14 o   39.860   0.7652   40.560   1.0690   39.170   1.0950 1.386000 1.530000 
1 1 1   50    6   15 o   21.410   1.3410   21.340   1.9170   21.480   1.8750 -0.1403000 2.682000 
1 1 1   50    6   16 o   7.2080   2.1270   8.5940   3.2700   5.8230   2.7200 2.771000 4.253000 
1 1 1   50    6   17 o   17.720   1.5980   17.030   2.3210   18.410   2.1960 -1.384000 3.195000 
1 1 1   50    6   18 o   8.0540   2.3160   6.3720   3.0290   9.7360   3.5060 -3.364000 4.633000 
1 1 1   50    6   19 o   25.170   1.0630   27.010   1.3990   23.340   1.6010 3.677000 2.127000 
1 1 1   50    6   20 o   15.630   1.7600   14.990   2.5690   16.270   2.4080 -1.275000 3.521000 
1 1 1   50    6   21 o   6.6080   2.0360   5.8880   2.7260   7.3280   3.0250 -1.440000 4.072000 
1 1 1   50    6   22 o   21.870   1.2390   21.210   1.7960   22.540   1.7070 -1.323000 2.478000 
1 1 1   50    6   23 o   13.790   2.0530   15.450   2.6220   12.130   3.1600 3.318000 4.106000 
1 1 1   50    6   24 o   7.9610   2.1990   10.680   3.5740   5.2430   2.5620 5.436000 4.397000 
1 1 1   50    6   25 o   32.890   1.1230   32.530   1.6050   33.250   1.5710 -0.7216000 2.246000 
1 1 1   50    6   26 o   18.130   1.6600   19.540   2.0430   16.730   2.6180 2.809000 3.321000 
1 1 1   50    6   27 o   6.7930   2.1000   7.0700   3.0430   6.5160   2.8960 0.5538000 4.201000 
1 1 1   50    6   28 o   26.850   1.0290   27.210   1.4250   26.490   1.4860 0.7234000 2.058000 
1 1 1   50    6   29 o   11.640   2.1580   12.160   2.9970   11.120   3.1050 1.037000 4.316000 
1 1 1   50    6   30 o   8.6490   2.2450   9.0080   3.1900   8.2890   3.1610 0.7189000 4.490000 
1 1 1   50    6   31 f   12.000   2.1780   11.720   3.0870   12.290   3.0730 -0.5693000 4.356000 
1 1 1   50    6   32 o   9.2590   2.3090   8.7900   3.2510   9.7290   3.2780 -0.9386000 4.617000 
1 1 1   50    7    0 o   7.9180   3.2360   7.9180   3.2360   7.9180   3.2360 0.000000 0.000000 
1 1 1   50    7    1 o   9.2460   2.3860   9.6530   3.4040   8.8390   3.3440 0.8138000 4.771000 
1 1 1   50    7    2 o   26.870   1.1450   27.530   1.5750   26.210   1.6630 1.322000 2.291000 
1 1 1   50    7    3 o   29.650   1.0220   29.780   1.4100   29.530   1.4800 0.2555000 2.044000 
1 1 1   50    7    4 o   8.5250   2.3510   9.1420   3.3930   7.9080   3.2540 1.234000 4.701000 
1 1 1   50    7    5 o   21.280   1.4110   20.040   2.1280   22.530   1.8540 -2.490000 2.822000 
1 1 1   50    7    6 o   13.610   2.1320   15.870   2.6150   11.350   3.3680 4.514000 4.264000 
1 1 1   50    7    7 o   25.100   1.8560   17.660   3.2720   32.540   1.7530 -14.88000 3.712000 
1 1 1   50    7    8 o   26.930   1.2390   27.400   1.7210   26.470   1.7830 0.9334000 2.478000 
1 1 1   50    7    9 f   8.3910   2.1400   5.7020   2.7330   11.080   3.2930 -5.378000 4.279000 
1 1 1   50    7   10 o   14.040   2.0880   13.130   3.0680   14.950   2.8310 -1.823000 4.175000 
1 1 1   50    7   11 o   5.9780   1.9450   6.9370   3.0280   5.0200   2.4410 1.917000 3.889000 
1 1 1   50    7   12 o   11.460   2.2700   13.000   3.0450   9.9230   3.3680 3.079000 4.540000 
1 1 1   50    7   13 o   27.200   1.0860   27.570   1.4990   26.830   1.5710 0.7465000 2.171000 
1 1 1   50    7   14 o   5.5740   1.8610   5.3240   2.5540   5.8250   2.7070 -0.5005000 3.722000 
1 1 1   50    7   15 o   15.570   1.8620   13.290   2.9250   17.840   2.3060 -4.552000 3.725000 
1 1 1   50    7   16 o   29.380   1.0040   29.170   1.4310   29.590   1.4080 -0.4149000 2.007000 
1 1 1   50    7   17 o   17.570   2.1670   13.700   3.7730   21.440   2.1350 -7.739000 4.335000 
1 1 1   50    7   18 o   11.970   2.2290   12.090   3.1550   11.850   3.1480 0.2413000 4.457000 
1 1 1   50    7   19 o   37.200   0.7650   36.030   1.0840   38.360   1.0800 -2.330000 1.530000 
1 1 1   50    7   20 o   8.2240   2.1390   10.050   3.2060   6.4020   2.8310 3.644000 4.277000 
1 1 1   50    7   21 o   13.140   2.0440   11.640   3.1340   14.640   2.6250 -2.991000 4.088000 
1 1 1   50    7   22 o   31.350   0.8904   31.410   1.2860   31.300   1.2320 0.1124000 1.781000 
1 1 1   50    7   23 o   18.570   1.5230   18.300   2.1680   18.840   2.1400 -0.5393000 3.047000 
1 1 1   50    7   24 f   16.080   1.7930   17.260   2.4230   14.890   2.6430 2.371000 3.585000 
1 1 1   50    7   25 f   28.780   1.1980   27.440   1.4280   30.120   1.9240 -2.684000 2.396000 
1 1 1   50    7   26 o   12.160   2.3300   10.130   3.3430   14.180   3.2460 -4.045000 4.659000 
1 1 1   50    7   27 o   10.790   2.2230   12.690   3.0230   8.8940   3.2600 3.798000 4.446000 
1 1 1   50    7   28 o   13.440   1.9770   10.980   3.1040   15.900   2.4510 -4.913000 3.955000 
1 1 1   50    7   29 o   22.500   1.1810   23.380   1.5990   21.620   1.7400 1.764000 2.363000 
1 1 1   50    7   30 o   7.5200   2.1320   8.5580   3.1630   6.4820   2.8600 2.076000 4.264000 
1 1 1   50    7   31 o   10.070   2.2650   9.0420   3.2340   11.100   3.1730 -2.055000 4.530000 
1 1 1   50    7   32 o   5.3170   1.7920   5.0720   2.4510   5.5630   2.6140 -0.4914000 3.584000 
1 1 1   50    8    0 o   9.7070   3.4220   9.7070   3.4220   9.7070   3.4220 0.000000 0.000000 
1 1 1   50    8    1 o   12.750   2.3060   13.540   3.2120   11.950   3.3080 1.590000 4.611000 
1 1 1   50    8    2 o   20.570   1.4470   21.260   1.9670   19.880   2.1230 1.383000 2.895000 
1 1 1   50    8    3 o   39.230   0.8039   38.060   1.1650   40.400   1.1080 -2.335000 1.608000 
1 1 1   50    8    4 o   15.550   1.9270   15.640   2.7940   15.460   2.6560 0.1756000 3.855000 
1 1 1   50    8    5 o   35.550   0.8702   33.970   1.2500   37.140   1.2110 -3.168000 1.740000 
1 1 1   50    8    6 o   40.230   1.0110   43.740   1.5010   36.720   1.3560 7.026000 2.023000 
1 1 1   50    8    7 o   23.340   1.8690   19.580   3.0660   27.090   2.1380 -7.508000 3.738000 
1 1 1   50    8    8 o   37.560   0.8240   37.050   1.1870   38.080   1.1430 -1.028000 1.648000 
1 1 1   50    8    9 o   5.4460   1.8350   4.7730   2.3480   6.1180   2.8220 -1.345000 3.671000 
1 1 1   50    8   10 o   21.480   1.3560   20.310   2.0360   22.650   1.7910 -2.341000 2.711000 
1 1 1   50    8   11 o   20.190   1.4860   22.480   1.9790   17.890   2.2160 4.594000 2.971000 
1 1 1   50    8   12 o   18.050   1.5730   19.330   2.0830   16.770   2.3570 2.562000 3.146000 
1 1 1   50    8   13 o   21.230   1.3210   21.180   1.8990   21.270   1.8370 -0.9730000E-01 2.642000 
1 1 1   50    8   14 o   9.8830   2.3890   10.190   3.3530   9.5770   3.4030 0.6131000 4.777000 
1 1 1   50    8   15 o   12.350   2.1490   15.820   2.6660   8.8720   3.3700 6.945000 4.297000 
1 1 1   50    8   16 o   31.220   0.9280   32.500   1.2980   29.940   1.3270 2.562000 1.856000 
1 1 1   50    8   17 o   23.740   1.1800   23.270   1.7000   24.210   1.6390 -0.9398000 2.361000 
1 1 1   50    8   18 o   19.940   1.5500   16.710   2.4040   23.170   1.9580 -6.456000 3.100000 
1 1 1   50    8   19 o   36.630   0.7819   36.140   1.1150   37.130   1.0960 -0.9956000 1.564000 
1 1 1   50    8   20 f   10.940   2.1890   9.4680   3.1830   12.410   3.0060 -2.942000 4.378000 
1 1 1   50    8   21 o   19.880   1.3940   20.520   1.9130   19.240   2.0280 1.273000 2.789000 
1 1 1   50    8   22 o   36.150   0.8043   35.720   1.1400   36.570   1.1350 -0.8445000 1.609000 
1 1 1   50    8   23 o   13.420   2.1480   17.010   2.6110   9.8300   3.4120 7.179000 4.296000 
1 1 1   50    8   24 o   33.860   1.0850   32.960   1.4290   34.770   1.6340 -1.804000 2.170000 
1 1 1   50    8   25 o   17.440   1.7470   18.550   2.2710   16.340   2.6560 2.215000 3.495000 
1 1 1   50    8   26 o   7.7180   2.2400   7.2100   3.1140   8.2260   3.2210 -1.016000 4.480000 
1 1 1   50    8   27 o   16.990   1.6350   18.100   2.1950   15.880   2.4250 2.219000 3.271000 
1 1 1   50    8   28 o   12.060   2.1460   11.500   3.0900   12.610   2.9800 -1.103000 4.293000 
1 1 1   50    8   29 o   12.140   2.0810   13.820   2.6060   10.470   3.2460 3.357000 4.163000 
1 1 1   50    8   30 o   18.070   1.5630   15.060   2.5330   21.080   1.8330 -6.018000 3.127000 
1 1 1   50    8   31 o   7.7350   2.1770   6.9270   2.9600   8.5430   3.1920 -1.616000 4.353000 
1 1 1   50    8   32 o   9.8370   2.2850   9.4830   3.2300   10.190   3.2320 -0.7085000 4.569000 
1 1 1   50    9    0 o   32.860   1.4930   32.860   1.4930   32.860   1.4930 0.000000 0.000000 
1 1 1   50    9    1 o   14.040   2.2700   12.840   3.4760   15.250   2.9190 -2.413000 4.539000 
1 1 1   50    9    2 o   45.180   0.7381   46.700   1.0230   43.650   1.0640 3.053000 1.476000 
1 1 1   50    9    3 o   51.700   0.6624   50.360   0.9469   53.040   0.9267 -2.677000 1.325000 
1 1 1   50    9    4 o   28.200   1.1300   27.770   1.5250   28.630   1.6690 -0.8552000 2.261000 
1 1 1   50    9    5 o   28.610   1.2170   28.330   1.7850   28.890   1.6550 -0.5582000 2.434000 
1 1 1   50    9    6 o   42.370   0.7352   42.270   1.0240   42.480   1.0550 -0.2144000 1.470000 
1 1 1   50    9    7 o   21.300   1.3750   21.030   2.0240   21.560   1.8610 -0.5308000 2.750000 
1 1 1   50    9    8 o   34.840   0.8584   36.300   1.1740   33.390   1.2530 2.910000 1.717000 
1 1 1   50    9    9 o   8.3420   2.3050   9.0940   3.3720   7.5910   3.1440 1.503000 4.610000 
1 1 1   50    9   10 o   46.590   0.6863   47.790   0.9523   45.390   0.9886 2.396000 1.373000 
1 1 1   50    9   11 o   22.010   1.3250   20.080   2.0500   23.940   1.6790 -3.852000 2.649000 
1 1 1   50    9   12 o   7.2150   2.0840   5.1440   2.4890   9.2860   3.3430 -4.142000 4.168000 
1 1 1   50    9   13 o   18.450   1.6080   17.560   2.4060   19.330   2.1340 -1.764000 3.216000 
1 1 1   50    9   14 o   10.530   2.1220   7.2410   3.0970   13.810   2.9010 -6.568000 4.244000 
1 1 1   50    9   15 o   24.100   1.1960   25.570   1.5710   22.630   1.8030 2.943000 2.391000 
1 1 1   50    9   16 o   26.080   1.3650   21.720   2.1910   30.430   1.6280 -8.718000 2.730000 
1 1 1   50    9   17 o   37.650   0.8049   39.190   1.1210   36.110   1.1550 3.077000 1.610000 
1 1 1   50    9   18 o   13.620   1.9440   13.920   2.6860   13.310   2.8120 0.6051000 3.889000 
1 1 1   50    9   19 o   35.830   0.7748   36.850   1.0430   34.810   1.1470 2.045000 1.550000 
1 1 1   50    9   20 o   25.720   1.0330   24.460   1.5200   26.990   1.3990 -2.533000 2.066000 
1 1 1   50    9   21 o   11.720   2.2060   10.530   3.2430   12.910   2.9930 -2.378000 4.413000 
1 1 1   50    9   22 o   35.660   0.8149   35.610   1.1600   35.710   1.1450 -0.9513000E-01 1.630000 
1 1 1   50    9   23 o   20.750   1.3990   18.140   2.1890   23.360   1.7420 -5.216000 2.798000 
1 1 1   50    9   24 o   25.260   1.3760   23.350   2.2860   27.170   1.5310 -3.825000 2.752000 
1 1 1   50    9   25 o   16.870   1.6510   16.310   2.2450   17.440   2.4210 -1.130000 3.301000 
1 1 1   50    9   26 o   5.5720   1.8560   5.0600   2.4480   6.0830   2.7890 -1.023000 3.711000 
1 1 1   50    9   27 o   17.160   1.6320   17.650   2.1920   16.660   2.4180 0.9933000 3.263000 
1 1 1   50    9   28 o   27.820   0.9755   28.760   1.3120   26.880   1.4440 1.885000 1.951000 
1 1 1   50    9   29 o   21.120   1.2610   20.140   1.8180   22.110   1.7480 -1.971000 2.522000 
1 1 1   50    9   30 o   24.340   1.1000   25.580   1.4190   23.100   1.6820 2.477000 2.201000 
1 1 1   50    9   31 o   11.930   2.1960   12.700   2.9860   11.160   3.2210 1.537000 4.392000 
1 1 1   50   10    0 o   66.790   0.8590   66.790   0.8590   66.790   0.8590 0.000000 0.000000 
1 1 1   50   10    1 o   15.650   1.9120   14.930   2.8890   16.360   2.5040 -1.429000 3.823000 
1 1 1   50   10    2 o   38.020   0.8707   37.570   1.1710   38.460   1.2890 -0.8899000 1.741000 
1 1 1   50   10    3 o   42.430   0.7541   41.720   1.0950   43.130   1.0380 -1.405000 1.508000 
1 1 1   50   10    4 o   31.810   0.9352   30.750   1.3750   32.860   1.2670 -2.110000 1.870000 
1 1 1   50   10    5 o   16.490   1.8530   13.390   3.0370   19.600   2.1240 -6.202000 3.705000 
1 1 1   50   10    6 o   42.980   0.7517   41.820   1.0750   44.140   1.0510 -2.319000 1.503000 
1 1 1   50   10    7 o   32.560   0.9363   32.530   1.3300   32.580   1.3180 -0.5017000E-01 1.873000 
1 1 1   50   10    8 o   52.810   0.6578   52.900   0.9394   52.710   0.9209 0.1935000 1.316000 
1 1 1   50   10    9 o   27.270   1.4560   31.820   1.9750   22.720   2.1410 9.100000 2.912000 
1 1 1   50   10   10 o   33.830   0.8863   32.820   1.2850   34.850   1.2210 -2.024000 1.773000 
1 1 1   50   10   11 o   7.0010   2.1350   6.1660   2.8050   7.8360   3.2210 -1.670000 4.271000 
1 1 1   50   10   12 o   20.030   1.4050   19.720   2.0580   20.340   1.9150 -0.6283000 2.811000 
1 1 1   50   10   13 o   8.7970   2.2930   8.3700   3.1970   9.2230   3.2870 -0.8527000 4.586000 
1 1 1   50   10   14 o   11.350   2.2650   9.0300   3.3280   13.660   3.0730 -4.631000 4.529000 
1 1 1   50   10   15 o   12.650   2.2010   9.9550   3.4120   15.340   2.7820 -5.387000 4.402000 
1 1 1   50   10   16 o   13.490   2.1520   15.030   2.8490   11.950   3.2280 3.079000 4.305000 
1 1 1   50   10   17 o   23.630   1.1410   22.530   1.6750   24.720   1.5500 -2.192000 2.282000 
1 1 1   50   10   18 o   28.040   0.9660   29.110   1.2950   26.970   1.4340 2.139000 1.932000 
1 1 1   50   10   19 f   39.930   0.7422   40.510   1.0230   39.350   1.0760 1.159000 1.484000 
1 1 1   50   10   20 o   32.240   0.8685   32.140   1.2000   32.350   1.2560 -0.2081000 1.737000 
1 1 1   50   10   21 o   6.9110   2.1330   7.0230   3.0420   6.7990   2.9920 0.2234000 4.267000 
1 1 1   50   10   22 o   20.380   1.4000   23.330   1.7170   17.420   2.2100 5.907000 2.799000 
1 1 1   50   10   23 o   18.650   1.8380   16.980   2.7320   20.310   2.4580 -3.328000 3.675000 
1 1 1   50   10   24 o   7.1780   2.1620   6.6470   2.9110   7.7100   3.1960 -1.062000 4.323000 
1 1 1   50   10   25 o   21.680   1.2740   22.040   1.7110   21.320   1.8880 0.7144000 2.548000 
1 1 1   50   10   26 o   22.130   1.2340   22.490   1.6550   21.760   1.8300 0.7241000 2.467000 
1 1 1   50   10   27 o   9.4150   2.2450   10.770   3.2000   8.0650   3.1490 2.700000 4.489000 
1 1 1   50   10   28 o   14.220   1.8720   14.180   2.6360   14.250   2.6590 -0.7384000E-01 3.744000 
1 1 1   50   10   29 o   24.860   1.0740   22.960   1.5990   26.760   1.4330 -3.800000 2.147000 
1 1 1   50   10   30 o   8.5470   2.2500   8.2400   3.1600   8.8550   3.2050 -0.6147000 4.501000 
1 1 1   50   10   31 f   14.040   1.9370   15.890   2.3530   12.200   3.0780 3.693000 3.874000 
1 1 1   50   11    0 o   48.580   0.9665   48.580   0.9665   48.580   0.9665 0.000000 0.000000 
1 1 1   50   11    1 o   17.050   1.7170   16.770   2.4050   17.340   2.4510 -0.5627000 3.434000 
1 1 1   50   11    2 o   37.920   0.8132   37.660   1.1770   38.190   1.1220 -0.5348000 1.626000 
1 1 1   50   11    3 f   13.970   2.0970   16.020   2.6480   11.920   3.2520 4.098000 4.194000 
1 1 1   50   11    4 o   44.590   0.7257   44.570   1.0050   44.610   1.0470 -0.3956000E-01 1.451000 
1 1 1   50   11    5 o   24.790   1.1830   25.180   1.7320   24.410   1.6120 0.7704000 2.366000 
1 1 1   50   11    6 o   35.930   0.8458   37.680   1.1440   34.190   1.2460 3.489000 1.692000 
1 1 1   50   11    7 o   41.170   0.7662   42.060   1.1110   40.290   1.0560 1.769000 1.532000 
1 1 1   50   11    8 o   50.410   0.8448   47.870   1.3360   52.960   1.0340 -5.087000 1.690000 
1 1 1   50   11    9 o   22.430   1.3320   20.830   2.0730   24.020   1.6740 -3.191000 2.665000 
1 1 1   50   11   10 o   32.300   0.9062   31.240   1.3090   33.350   1.2540 -2.103000 1.812000 
1 1 1   50   11   11 o   6.0360   1.9660   6.9880   3.0630   5.0840   2.4660 1.904000 3.933000 
1 1 1   50   11   12 o   27.710   1.0580   27.420   1.5060   28.000   1.4870 -0.5772000 2.117000 
1 1 1   50   11   13 o   22.620   1.2910   22.280   1.8390   22.960   1.8140 -0.6867000 2.583000 
1 1 1   50   11   14 o   12.820   2.1580   10.990   3.3560   14.650   2.7140 -3.659000 4.317000 
1 1 1   50   11   15 o   28.130   1.0240   29.160   1.3720   27.100   1.5200 2.062000 2.048000 
1 1 1   50   11   16 o   20.860   1.3650   21.340   1.8430   20.380   2.0140 0.9574000 2.730000 
1 1 1   50   11   17 o   24.040   1.1630   24.500   1.6200   23.580   1.6700 0.9206000 2.326000 
1 1 1   50   11   18 o   23.590   1.1090   23.910   1.5600   23.270   1.5760 0.6416000 2.218000 
1 1 1   50   11   19 o   23.660   1.1610   24.060   1.5980   23.250   1.6840 0.8126000 2.322000 
1 1 1   50   11   20 o   20.470   1.3080   20.060   1.8390   20.880   1.8620 -0.8246000 2.617000 
1 1 1   50   11   21 o   4.4180   1.5500   4.1320   2.0740   4.7030   2.3040 -0.5710000 3.100000 
1 1 1   50   11   22 o   34.300   0.8709   34.600   1.2150   34.000   1.2480 0.6039000 1.742000 
1 1 1   50   11   23 o   6.4900   2.0870   5.7380   2.6900   7.2430   3.1920 -1.506000 4.174000 
1 1 1   50   11   24 o   16.710   2.2330   18.430   2.0920   14.980   3.9450 3.450000 4.465000 
1 1 1   50   11   25 o   34.910   0.8154   34.810   1.1240   35.000   1.1820 -0.1838000 1.631000 
1 1 1   50   11   26 f   37.720   0.7857   38.110   1.1000   37.340   1.1220 0.7755000 1.571000 
1 1 1   50   11   27 o   13.320   1.9880   14.400   2.4640   12.240   3.1200 2.163000 3.975000 
1 1 1   50   11   28 o   12.580   2.0130   13.170   2.6890   11.990   2.9960 1.185000 4.026000 
1 1 1   50   11   29 o   12.800   2.0700   14.260   2.6320   11.330   3.1950 2.931000 4.140000 
1 1 1   50   11   30 o   6.5950   2.0330   5.8900   2.7050   7.3000   3.0340 -1.410000 4.065000 
1 1 1   50   11   31 o   18.600   2.4840   18.600   2.4840  ?   ?       ?      ? 
1 1 1   50   12    0 o   28.120   1.5090   28.120   1.5090   28.120   1.5090 0.000000 0.000000 
1 1 1   50   12    1 o   14.940   1.9860   15.080   2.7610   14.790   2.8560 0.2827000 3.972000 
1 1 1   50   12    2 o   41.520   0.7436   41.610   1.0490   41.440   1.0540 0.1662000 1.487000 
1 1 1   50   12    3 o   7.7480   2.2630   7.6130   3.2050   7.8840   3.1970 -0.2700000 4.527000 
1 1 1   50   12    4 o   37.220   0.7948   35.960   1.1630   38.480   1.0840 -2.519000 1.590000 
1 1 1   50   12    5 f   43.490   0.7241   44.420   1.0040   42.570   1.0440 1.854000 1.448000 
1 1 1   50   12    6 o   44.050   0.7175   43.450   1.0290   44.660   1.0000 -1.210000 1.435000 
1 1 1   50   12    7 o   32.540   0.9233   31.440   1.2940   33.640   1.3170 -2.199000 1.847000 
1 1 1   50   12    8 o   34.200   0.8865   33.180   1.3020   35.220   1.2040 -2.041000 1.773000 
1 1 1   50   12    9 o   28.140   1.0630   28.360   1.4460   27.930   1.5590 0.4298000 2.126000 
1 1 1   50   12   10 o   39.040   0.7777   38.090   1.1280   39.990   1.0710 -1.895000 1.555000 
1 1 1   50   12   11 o   22.340   1.2740   21.800   1.8510   22.880   1.7500 -1.081000 2.548000 
1 1 1   50   12   12 o   26.710   1.0690   27.970   1.4810   25.460   1.5440 2.510000 2.139000 
1 1 1   50   12   13 o   25.780   1.1060   25.210   1.6460   26.360   1.4760 -1.155000 2.211000 
1 1 1   50   12   14 o   20.270   1.5190   16.820   2.4700   23.710   1.7700 -6.894000 3.038000 
1 1 1   50   12   15 o   21.590   1.3290   19.780   2.0300   23.410   1.7170 -3.631000 2.658000 
1 1 1   50   12   16 o   14.350   1.9080   15.450   2.5340   13.240   2.8530 2.206000 3.816000 
1 1 1   50   12   17 o   21.800   1.2470   21.470   1.8370   22.130   1.6870 -0.6658000 2.494000 
1 1 1   50   12   18 o   13.350   2.0220   11.920   3.0200   14.780   2.6880 -2.863000 4.043000 
1 1 1   50   12   19 o   14.780   1.8030   14.860   2.4630   14.710   2.6320 0.1502000 3.605000 
1 1 1   50   12   20 o   17.280   1.6640   19.110   2.0020   15.460   2.6590 3.649000 3.328000 
1 1 1   50   12   21 o   6.1700   2.0300   5.7620   2.8030   6.5780   2.9360 -0.8158000 4.059000 
1 1 1   50   12   22 o   33.390   0.9438   32.730   1.4610   34.060   1.1960 -1.336000 1.888000 
1 1 1   50   12   23 o   4.8150   1.6890   4.7530   2.3710   4.8780   2.4060 -0.1248000 3.378000 
1 1 1   50   12   24 o   18.620   1.7170   17.870   2.3230   19.380   2.5300 -1.516000 3.434000 
1 1 1   50   12   25 o   30.240   0.9462   29.770   1.3190   30.710   1.3570 -0.9375000 1.892000 
1 1 1   50   12   26 o   28.940   0.9818   28.830   1.3840   29.050   1.3930 -0.2245000 1.964000 
1 1 1   50   12   27 o   18.050   1.4620   17.440   2.1340   18.650   1.9980 -1.212000 2.924000 
1 1 1   50   12   28 o   10.190   2.2520   10.410   3.1350   9.9570   3.2340 0.4570000 4.504000 
1 1 1   50   12   29 o   6.9810   2.0590   7.5720   3.0310   6.3900   2.7890 1.181000 4.119000 
1 1 1   50   12   30 o   9.2840   2.2280   10.100   3.2330   8.4670   3.0650 1.633000 4.455000 
1 1 1   50   13    0 o   39.230   1.1390   39.230   1.1390   39.230   1.1390 0.000000 0.000000 
1 1 1   50   13    1 o   10.960   2.3360   11.240   3.3290   10.690   3.2770 0.5528000 4.671000 
1 1 1   50   13    2 o   24.180   1.1350   23.280   1.6490   25.080   1.5580 -1.800000 2.269000 
1 1 1   50   13    3 o   16.930   1.6910   17.980   2.1460   15.890   2.6130 2.090000 3.382000 
1 1 1   50   13    4 o   29.600   0.9857   28.540   1.4130   30.660   1.3750 -2.115000 1.971000 
1 1 1   50   13    5 o   49.170   0.6581   49.350   0.9238   49.000   0.9374 0.3529000 1.316000 
1 1 1   50   13    6 o   46.950   0.7084   46.380   1.0080   47.530   0.9954 -1.148000 1.417000 
1 1 1   50   13    7 o   26.350   1.1180   27.800   1.5010   24.890   1.6560 2.908000 2.235000 
1 1 1   50   13    8 o   10.780   2.3670   9.3790   3.3840   12.180   3.3120 -2.800000 4.735000 
1 1 1   50   13    9 f   35.150   0.8647   34.580   1.2290   35.720   1.2170 -1.133000 1.729000 
1 1 1   50   13   10 o   48.030   0.7425   47.680   1.0860   48.380   1.0130 -0.7011000 1.485000 
1 1 1   50   13   11 o   13.230   2.1530   13.430   2.9840   13.030   3.1050 0.4024000 4.306000 
1 1 1   50   13   12 o   36.350   0.9611   37.520   1.3310   35.180   1.3870 2.339000 1.922000 
1 1 1   50   13   13 o   9.7100   2.2330   7.6990   3.1250   11.720   3.1910 -4.022000 4.466000 
1 1 1   50   13   14 o   35.600   0.8174   34.840   1.1610   36.360   1.1510 -1.517000 1.635000 
1 1 1   50   13   15 o   9.9350   2.3160   9.8370   3.3100   10.030   3.2400 -0.1956000 4.632000 
1 1 1   50   13   16 o   29.140   0.9582   29.760   1.3110   28.530   1.3980 1.230000 1.916000 
1 1 1   50   13   17 o   10.280   2.2900   9.7580   3.1820   10.800   3.2940 -1.046000 4.580000 
1 1 1   50   13   18 o   6.7670   2.0110   8.4280   3.1890   5.1070   2.4500 3.320000 4.021000 
1 1 1   50   13   19 o   20.340   1.3250   20.670   1.8720   20.010   1.8760 0.6590000 2.650000 
1 1 1   50   13   20 o   26.700   1.1120   28.040   1.5940   25.360   1.5490 2.675000 2.223000 
1 1 1   50   13   21 o   24.700   1.4360   25.840   1.9640   23.560   2.0950 2.277000 2.872000 
1 1 1   50   13   22 o   23.120   1.4480   26.520   1.8320   19.730   2.2440 6.789000 2.897000 
1 1 1   50   13   23 o   17.640   1.7080   20.060   2.0050   15.230   2.7660 4.838000 3.416000 
1 1 1   50   13   24 o   8.0800   3.3680  ?   ?    8.0800   3.3680      ?      ? 
1 1 1   50   13   25 o   15.800   1.7700   12.750   2.8680   18.850   2.0740 -6.094000 3.539000 
1 1 1   50   13   26 f   6.3260   1.9690   7.3550   3.0480   5.2960   2.4940 2.060000 3.938000 
1 1 1   50   13   27 o   8.7600   2.1780   10.180   3.1680   7.3400   2.9880 2.840000 4.355000 
1 1 1   50   13   28 o   33.500   0.7871   33.000   1.1700   33.990   1.0530 -0.9905000 1.574000 
1 1 1   50   13   29 o   8.4970   2.2840   7.8250   3.1350   9.1680   3.3210 -1.343000 4.567000 
1 1 1   50   13   30 o   17.630   2.4200   12.740   3.9550   22.520   2.7900 -9.780000 4.840000 
1 1 1   50   14    0 o   5.7100   2.6630   5.7100   2.6630   5.7100   2.6630 0.000000 0.000000 
1 1 1   50   14    1 o   25.630   1.1100   23.860   1.6580   27.390   1.4770 -3.530000 2.221000 
1 1 1   50   14    2 o   21.270   1.3390   20.700   1.8900   21.850   1.8990 -1.150000 2.679000 
1 1 1   50   14    3 o   29.600   0.9722   27.950   1.4230   31.250   1.3250 -3.300000 1.944000 
1 1 1   50   14    4 o   14.470   2.0230   12.980   3.0890   15.970   2.6130 -2.992000 4.046000 
1 1 1   50   14    5 o   42.290   0.7289   42.370   1.0600   42.210   1.0010 0.1605000 1.458000 
1 1 1   50   14    6 o   36.890   0.8194   36.090   1.2060   37.680   1.1100 -1.600000 1.639000 
1 1 1   50   14    7 o   33.790   0.9588   35.640   1.4410   31.930   1.2660 3.706000 1.918000 
1 1 1   50   14    8 o   12.690   2.1870   11.500   3.3340   13.880   2.8310 -2.376000 4.374000 
1 1 1   50   14    9 o   32.100   1.0880   33.410   1.4900   30.790   1.5860 2.620000 2.176000 
1 1 1   50   14   10 o   36.770   0.8092   36.530   1.1480   37.020   1.1410 -0.4874000 1.618000 
1 1 1   50   14   11 o   7.8740   2.2520   8.3110   3.2880   7.4360   3.0760 0.8742000 4.503000 
1 1 1   50   14   12 o   57.540   0.6164   58.130   0.8744   56.950   0.8689 1.181000 1.233000 
1 1 1   50   14   13 o   9.6500   2.3600   9.5060   3.3650   9.7950   3.3100 -0.2892000 4.720000 
1 1 1   50   14   14 f   38.690   0.7648   38.910   1.0450   38.470   1.1170 0.4400000 1.530000 
1 1 1   50   14   15 o   14.680   1.8490   15.410   2.4480   13.950   2.7720 1.463000 3.698000 
1 1 1   50   14   16 o   27.060   1.0260   28.350   1.3790   25.760   1.5190 2.593000 2.052000 
1 1 1   50   14   17 o   11.230   2.2670   11.920   3.1570   10.540   3.2550 1.375000 4.534000 
1 1 1   50   14   18 o   11.650   2.1700   10.860   3.1300   12.440   3.0050 -1.583000 4.339000 
1 1 1   50   14   19 o   9.1950   2.2750   11.880   3.5110   6.5080   2.8930 5.373000 4.549000 
1 1 1   50   14   20 o   43.240   0.6978   43.320   0.9750   43.160   0.9986 0.1682000 1.396000 
1 1 1   50   14   21 o   6.1480   1.9990   7.6360   3.2740   4.6590   2.2940 2.977000 3.998000 
1 1 1   50   14   22 o   25.750   1.3310   24.380   2.3160   27.110   1.3130 -2.727000 2.662000 
1 1 1   50   14   23 o   12.860   2.0050   10.700   3.2070   15.030   2.4070 -4.337000 4.010000 
1 1 1   50   14   24 f   9.3530   2.2120   9.5680   3.1730   9.1370   3.0820 0.4313000 4.424000 
1 1 1   50   14   25 o   11.720   2.1740   11.820   2.9760   11.620   3.1690 0.1962000 4.347000 
1 1 1   50   14   26 o   11.340   2.2320   11.190   3.1210   11.490   3.1920 -0.3008000 4.465000 
1 1 1   50   14   27 o   10.630   2.1530   12.580   2.7510   8.6880   3.3120 3.892000 4.306000 
1 1 1   50   14   28 o   43.810   0.6862   43.920   0.9288   43.690   1.0100 0.2361000 1.372000 
1 1 1   50   14   29 o   6.2800   1.9990   6.9900   2.9970   5.5700   2.6450 1.419000 3.997000 
1 1 1   50   15    0 o   5.3330   2.5330   5.3330   2.5330   5.3330   2.5330 0.000000 0.000000 
1 1 1   50   15    1 o   10.460   2.3040   11.220   3.1560   9.7020   3.3580 1.517000 4.608000 
1 1 1   50   15    2 o   15.070   1.9900   19.260   2.1370   10.880   3.3570 8.375000 3.979000 
1 1 1   50   15    3 o   29.260   1.0550   31.850   1.5150   26.660   1.4690 5.190000 2.110000 
1 1 1   50   15    4 o   18.240   1.5300   18.390   2.2100   18.100   2.1180 0.2905000 3.061000 
1 1 1   50   15    5 o   24.200   1.1680   25.160   1.6240   23.240   1.6790 1.925000 2.336000 
1 1 1   50   15    6 o   17.540   1.7370   18.360   2.5740   16.720   2.3330 1.643000 3.474000 
1 1 1   50   15    7 o   40.950   0.7936   40.370   1.2110   41.530   1.0260 -1.154000 1.587000 
1 1 1   50   15    8 o   18.680   1.6600   17.150   2.7400   20.200   1.8760 -3.053000 3.321000 
1 1 1   50   15    9 o   19.110   1.5860   17.540   2.4760   20.670   1.9810 -3.133000 3.171000 
1 1 1   50   15   10 o   29.000   0.9579   29.780   1.3160   28.230   1.3920 1.552000 1.916000 
1 1 1   50   15   11 o   8.6320   2.2520   7.3120   3.0960   9.9530   3.2730 -2.640000 4.505000 
1 1 1   50   15   12 o   47.250   0.6591   48.090   0.9597   46.420   0.9038 1.666000 1.318000 
1 1 1   50   15   13 o   10.180   2.2990   10.760   3.2820   9.6030   3.2220 1.155000 4.599000 
1 1 1   50   15   14 o   41.790   0.7205   40.780   1.0030   42.800   1.0350 -2.015000 1.441000 
1 1 1   50   15   15 o   10.060   2.1360   7.1510   3.0000   12.970   3.0410 -5.816000 4.272000 
1 1 1   50   15   16 o   17.500   1.5580   16.890   2.3640   18.110   2.0290 -1.226000 3.115000 
1 1 1   50   15   17 f   10.080   2.2450   11.580   3.1230   8.5690   3.2260 3.015000 4.490000 
1 1 1   50   15   18 o   7.4400   2.1770   9.2490   3.4790   5.6320   2.6190 3.616000 4.355000 
1 1 1   50   15   19 o   22.750   1.7310   23.290   2.7260   22.210   2.1340 1.071000 3.462000 
1 1 1   50   15   20 o   26.430   1.0320   26.420   1.5230   26.430   1.3910 -0.1105000E-01 2.063000 
1 1 1   50   15   21 o   21.480   1.4750   23.850   1.6890   19.100   2.4180 4.759000 2.949000 
1 1 1   50   15   22 o   17.900   1.6650   16.060   2.6750   19.730   1.9820 -3.675000 3.329000 
1 1 1   50   15   23 o   6.3960   2.0030   7.2840   3.0340   5.5080   2.6150 1.776000 4.006000 
1 1 1   50   15   24 o   10.300   2.1950   12.350   2.9860   8.2410   3.2190 4.112000 4.391000 
1 1 1   50   15   25 o   20.420   1.3620   21.430   1.7800   19.410   2.0610 2.023000 2.723000 
1 1 1   50   15   26 o   23.810   1.1440   23.120   1.5930   24.500   1.6430 -1.377000 2.289000 
1 1 1   50   15   27 o   22.180   1.2110   23.020   1.5580   21.350   1.8530 1.666000 2.421000 
1 1 1   50   15   28 o   15.770   1.8540   19.800   1.7870   11.740   3.2490 8.059000 3.708000 
1 1 1   50   16    0 o   23.880   1.6560   23.880   1.6560   23.880   1.6560 0.000000 0.000000 
1 1 1   50   16    1 o   12.750   2.3170   14.520   3.0590   10.990   3.4800 3.538000 4.633000 
1 1 1   50   16    2 o   31.090   1.1840   27.920   1.6180   34.260   1.7280 -6.338000 2.368000 
1 1 1   50   16    3 o   22.310   1.4740   21.220   2.2000   23.400   1.9630 -2.184000 2.948000 
1 1 1   50   16    4 o   13.490   2.2660   14.670   2.9760   12.310   3.4180 2.362000 4.532000 
1 1 1   50   16    5 o   14.930   2.0270   15.690   2.4780   14.170   3.2080 1.518000 4.054000 
1 1 1   50   16    6 o   28.180   1.0180   29.070   1.4010   27.280   1.4760 1.794000 2.035000 
1 1 1   50   16    7 o   43.100   0.7205   42.310   1.0310   43.880   1.0070 -1.566000 1.441000 
1 1 1   50   16    8 o   29.700   0.9814   29.910   1.3770   29.490   1.3990 0.4231000 1.963000 
1 1 1   50   16    9 o   7.0360   2.1350   7.4370   3.0740   6.6350   2.9650 0.8025000 4.271000 
1 1 1   50   16   10 o   31.750   0.9164   32.870   1.1990   30.630   1.3870 2.237000 1.833000 
1 1 1   50   16   11 o   15.630   1.8320   18.400   2.0810   12.860   3.0170 5.538000 3.665000 
1 1 1   50   16   12 o   40.540   0.7114   40.730   1.0320   40.350   0.9797 0.3869000 1.423000 
1 1 1   50   16   13 o   24.720   1.0650   23.620   1.6900   25.820   1.2970 -2.200000 2.130000 
1 1 1   50   16   14 o   32.670   0.8208   33.570   1.1920   31.770   1.1290 1.801000 1.642000 
1 1 1   50   16   15 o   11.270   2.2710   12.220   3.0350   10.320   3.3800 1.905000 4.543000 
1 1 1   50   16   16 o   13.770   2.0660   14.390   2.6300   13.150   3.1880 1.245000 4.133000 
1 1 1   50   16   17 o   6.1060   1.9230   7.5110   3.0650   4.7010   2.3220 2.810000 3.845000 
1 1 1   50   16   18 o   15.790   1.9750   15.330   2.9880   16.250   2.5820 -0.9172000 3.949000 
1 1 1   50   16   19 o   6.3580   2.0840   5.3640   2.5990   7.3510   3.2570 -1.987000 4.167000 
1 1 1   50   16   20 o   12.310   2.2140   9.3200   3.3240   15.300   2.9260 -5.984000 4.428000 
1 1 1   50   16   21 o   22.330   1.4440   21.610   2.3360   23.060   1.6970 -1.449000 2.887000 
1 1 1   50   16   22 o   33.070   0.9191   34.630   1.3570   31.510   1.2400 3.124000 1.838000 
1 1 1   50   16   23 o   10.970   2.2160   9.7720   3.1630   12.170   3.1040 -2.400000 4.432000 
1 1 1   50   16   24 o   13.160   2.1280   16.610   2.7080   9.7150   3.2830 6.898000 4.256000 
1 1 1   50   16   25 o   11.920   2.3530   12.720   3.4590   11.120   3.1910 1.603000 4.706000 
1 1 1   50   16   26 o   14.340   2.1420   15.760   3.0950   12.910   2.9610 2.849000 4.284000 
1 1 1   50   16   27 o   17.580   1.8420   17.230   2.9050   17.930   2.2650 -0.6997000 3.684000 
1 1 1   50   16   28 o   8.7240   2.3230   8.0070   3.2270   9.4410   3.3430 -1.434000 4.646000 
1 1 1   50   17    0 o   25.560   2.1410   25.560   2.1410   25.560   2.1410 0.000000 0.000000 
1 1 1   50   17    1 f   11.120   2.2920   9.0020   3.4760   13.230   2.9880 -4.229000 4.584000 
1 1 1   50   17    2 o   20.230   1.3510   20.160   1.9390   20.300   1.8820 -0.1418000 2.702000 
1 1 1   50   17    3 o   17.540   1.6650   19.620   2.2490   15.450   2.4570 4.168000 3.331000 
1 1 1   50   17    4 f   7.9790   2.2690   8.1310   3.2980   7.8270   3.1170 0.3040000 4.538000 
1 1 1   50   17    5 o   9.9950   2.2600   10.670   3.1440   9.3140   3.2480 1.360000 4.520000 
1 1 1   50   17    6 o   20.540   1.4460   22.300   2.0230   18.790   2.0660 3.509000 2.892000 
1 1 1   50   17    7 o   15.920   1.9540   20.550   2.1390   11.280   3.2710 9.270000 3.908000 
1 1 1   50   17    8 f   30.790   0.9708   31.360   1.2960   30.220   1.4460 1.135000 1.942000 
1 1 1   50   17    9 o   11.860   2.1120   14.750   2.5330   8.9590   3.3800 5.795000 4.224000 
1 1 1   50   17   10 o   14.470   2.0270   16.570   2.3660   12.370   3.2930 4.196000 4.055000 
1 1 1   50   17   11 o   23.340   1.3520   24.960   1.5170   21.710   2.2380 3.248000 2.703000 
1 1 1   50   17   12 o   33.830   0.8327   34.580   1.1190   33.070   1.2330 1.504000 1.665000 
1 1 1   50   17   13 o   40.000   0.7462   41.630   0.9930   38.370   1.1140 3.259000 1.492000 
1 1 1   50   17   14 o   39.280   0.7304   39.310   0.9822   39.240   1.0810 0.7854000E-01 1.461000 
1 1 1   50   17   15 o   8.9860   2.3170   7.9730   3.0990  10.0000   3.4440 -2.028000 4.633000 
1 1 1   50   17   16 f   31.450   1.2230   33.800   1.9080   29.100   1.5300 4.695000 2.446000 
1 1 1   50   17   17 o   15.110   2.1000   16.480   2.8070   13.740   3.1240 2.747000 4.200000 
1 1 1   50   17   18 o   7.5290   2.2060   6.1280   2.8830   8.9290   3.3400 -2.801000 4.412000 
1 1 1   50   17   19 o   10.510   2.6800   12.520   4.0810   8.4900   3.4750 4.032000 5.360000 
1 1 1   50   17   20 o   6.6470   2.1080   7.5170   3.2470   5.7780   2.6890 1.739000 4.216000 
1 1 1   50   17   21 o   11.120   2.2670   12.600   3.1410   9.6300   3.2700 2.975000 4.534000 
1 1 1   50   17   22 o   11.510   2.0070   15.470   2.4910   7.5470   3.1490 7.927000 4.015000 
1 1 1   50   17   23 o   14.810   1.8790   14.720   2.6010   14.890   2.7120 -0.1628000 3.758000 
1 1 1   50   17   24 o   9.0200   2.2900   9.5390   3.2140   8.5010   3.2620 1.038000 4.580000 
1 1 1   50   17   25 o   9.8520   2.1810   12.370   3.0660   7.3350   3.1030 5.033000 4.363000 
1 1 1   50   17   26 o   17.900   1.5840   18.560   2.1560   17.230   2.3200 1.329000 3.167000 
1 1 1   50   17   27 o   14.000   2.0310   11.530   3.2310   16.470   2.4630 -4.940000 4.063000 
1 1 1   50   18    0 o   10.810   3.3540   10.810   3.3540   10.810   3.3540 0.000000 0.000000 
1 1 1   50   18    1 o   12.900   2.1770   17.160   2.9470   8.6410   3.2070 8.518000 4.355000 
1 1 1   50   18    2 o   36.280   0.8308   37.120   1.1680   35.430   1.1820 1.693000 1.662000 
1 1 1   50   18    3 o   23.230   1.2530   24.300   1.7090   22.160   1.8320 2.140000 2.506000 
1 1 1   50   18    4 o   30.520   0.9488   30.370   1.3740   30.670   1.3080 -0.2923000 1.898000 
1 1 1   50   18    5 o   20.840   1.3270   19.880   1.8610   21.790   1.8910 -1.912000 2.654000 
1 1 1   50   18    6 f   28.500   1.0180   27.420   1.4570   29.570   1.4210 -2.147000 2.036000 
1 1 1   50   18    7 o   15.510   1.7940   14.670   2.5930   16.360   2.4790 -1.698000 3.588000 
1 1 1   50   18    8 o   30.270   0.9768   30.750   1.3310   29.780   1.4300 0.9638000 1.954000 
1 1 1   50   18    9 o   25.520   1.1110   23.770   1.6330   27.260   1.5070 -3.494000 2.222000 
1 1 1   50   18   10 o   9.4740   2.3280   10.760   3.3450   8.1900   3.2390 2.567000 4.656000 
1 1 1   50   18   11 o   11.510   2.2290   13.000   2.9380   10.010   3.3520 2.989000 4.458000 
1 1 1   50   18   12 o   9.6850   2.3640   10.280   3.3670   9.0870   3.3200 1.197000 4.729000 
1 1 1   50   18   13 o   24.110   1.1700   24.070   1.6290   24.160   1.6790 -0.9048000E-01 2.339000 
1 1 1   50   18   14 o   39.100   0.8764   38.640   1.3870   39.570   1.0720 -0.9261000 1.753000 
1 1 1   50   18   15 o   20.210   1.4630   20.770   1.9970   19.650   2.1390 1.124000 2.926000 
1 1 1   50   18   16 o   22.510   1.8570   19.960   3.2920   25.060   1.7210 -5.102000 3.715000 
1 1 1   50   18   17 f   12.290   2.2330   9.8070   3.2290   14.780   3.0860 -4.971000 4.467000 
1 1 1   50   18   18 o   32.940   0.8956   33.550   1.1340   32.320   1.3860 1.231000 1.791000 
1 1 1   50   18   19 o   5.7490   1.8730   4.6450   2.2760   6.8540   2.9760 -2.209000 3.747000 
1 1 1   50   18   20 o   8.9840   2.3030   8.3090   3.2580   9.6590   3.2540 -1.350000 4.605000 
1 1 1   50   18   21 o   22.260   1.2670   23.390   1.8000   21.130   1.7840 2.265000 2.534000 
1 1 1   50   18   22 o   11.880   2.0140   15.860   2.5340   7.9070   3.1310 7.953000 4.028000 
1 1 1   50   18   23 o   8.9800   2.3080   9.4240   3.3070   8.5360   3.2200 0.8874000 4.616000 
1 1 1   50   18   24 o   9.2680   2.0230   12.570   2.9790   5.9710   2.7390 6.595000 4.047000 
1 1 1   50   18   25 f   20.400   1.3830   20.170   1.9990   20.630   1.9120 -0.4636000 2.766000 
1 1 1   50   18   26 o   13.210   2.0810   12.140   3.1770   14.280   2.6870 -2.134000 4.161000 
1 1 1   50   19    0 o   32.440   1.3170   32.440   1.3170   32.440   1.3170 0.000000 0.000000 
1 1 1   50   19    1 f   7.1830   2.1310   6.0500   2.8090   8.3160   3.2050 -2.267000 4.262000 
1 1 1   50   19    2 o   20.690   1.3710   19.500   2.0880   21.870   1.7780 -2.370000 2.743000 
1 1 1   50   19    3 o   14.280   2.0350   12.850   3.0850   15.720   2.6550 -2.867000 4.070000 
1 1 1   50   19    4 o   17.840   1.5720   19.010   2.0910   16.670   2.3490 2.341000 3.145000 
1 1 1   50   19    5 o   15.220   1.8430   14.320   2.7390   16.120   2.4680 -1.801000 3.687000 
1 1 1   50   19    6 o   15.100   1.9270   14.210   2.8110   15.980   2.6370 -1.769000 3.854000 
1 1 1   50   19    7 o   9.5040   2.2520   11.320   3.2220   7.6880   3.1470 3.633000 4.504000 
1 1 1   50   19    8 o   24.370   1.2030   23.880   1.6860   24.850   1.7170 -0.9687000 2.406000 
1 1 1   50   19    9 f   26.470   1.0760   27.780   1.4840   25.160   1.5590 2.622000 2.152000 
1 1 1   50   19   10 o   9.5300   2.3230   11.030   3.3500   8.0340   3.2210 2.993000 4.647000 
1 1 1   50   19   11 o   10.290   2.2680   8.9390   3.3040   11.650   3.1080 -2.708000 4.536000 
1 1 1   50   19   12 o   7.4250   2.1910   7.1640   3.0530   7.6850   3.1430 -0.5211000 4.382000 
1 1 1   50   19   13 o   8.6290   2.2670   7.5170   3.1070   9.7410   3.3030 -2.225000 4.534000 
1 1 1   50   19   14 o   32.450   1.1500   43.270   1.3870   21.620   1.8340 21.65000 2.300000 
1 1 1   50   19   15 o   32.040   1.1050   32.080   1.7770   32.010   1.3130 0.6997000E-01 2.210000 
1 1 1   50   19   16 o   21.430   1.6380   26.620   1.9080   16.240   2.6640 10.38000 3.277000 
1 1 1   50   19   17 o   11.980   2.5060   12.050   3.5690   11.900   3.5180 0.1450000 5.012000 
1 1 1   50   19   18 o   16.380   1.9690   10.770   3.4790   22.000   1.8470 -11.23000 3.938000 
1 1 1   50   19   19 o   8.6270   2.2740   7.5560   3.1000   9.6980   3.3280 -2.142000 4.548000 
1 1 1   50   19   20 o   11.800   2.1540   9.9600   3.3200   13.650   2.7470 -3.688000 4.309000 
1 1 1   50   19   21 o   7.1490   2.0450   5.1330   2.4810   9.1660   3.2510 -4.033000 4.090000 
1 1 1   50   19   22 o   25.950   1.0580   26.500   1.4380   25.400   1.5510 1.098000 2.115000 
1 1 1   50   19   23 o   14.320   1.9500   11.850   3.1690   16.790   2.2750 -4.937000 3.901000 
1 1 1   50   19   24 o   15.740   1.7550   14.830   2.5340   16.650   2.4300 -1.818000 3.511000 
1 1 1   50   19   25 o   9.4680   2.1670   12.130   3.1560   6.8040   2.9710 5.329000 4.334000 
1 1 1   50   20    0 o   25.660   1.7230   25.660   1.7230   25.660   1.7230 0.000000 0.000000 
1 1 1   50   20    1 o   7.4470   2.1750   8.7480   3.2980   6.1450   2.8360 2.603000 4.349000 
1 1 1   50   20    2 o   8.2640   2.2750   8.0000   3.2060   8.5280   3.2270 -0.5281000 4.549000 
1 1 1   50   20    3 o   12.580   2.0580   16.810   2.5520   8.3540   3.2280 8.457000 4.115000 
1 1 1   50   20    4 o   7.0540   2.1450   7.4530   3.1370   6.6550   2.9250 0.7978000 4.290000 
1 1 1   50   20    5 o   18.530   1.5810   20.050   1.9240   17.000   2.5100 3.046000 3.162000 
1 1 1   50   20    6 o   11.810   2.3310   13.210   3.0790   10.410   3.5000 2.801000 4.662000 
1 1 1   50   20    7 o   10.780   2.3420   11.540   3.1880   10.010   3.4320 1.534000 4.684000 
1 1 1   50   20    8 f   31.170   0.9869   30.400   1.4020   31.950   1.3900 -1.552000 1.974000 
1 1 1   50   20    9 f   33.590   0.8922   32.240   1.2950   34.940   1.2270 -2.705000 1.784000 
1 1 1   50   20   10 o   9.0280   2.5060   9.7930   3.7540   8.2630   3.3210 1.531000 5.012000 
1 1 1   50   20   11 o   8.5660   2.4190   9.6170   3.6810   7.5150   3.1380 2.102000 4.837000 
1 1 1   50   20   12 o   23.730   1.5840   20.450   2.5770   27.000   1.8440 -6.549000 3.168000 
1 1 1   50   20   13 o   17.220   1.8120   14.160   2.9650   20.290   2.0850 -6.129000 3.625000 
1 1 1   50   20   14 o   5.1520   1.7490   5.1610   2.5020   5.1440   2.4460 0.1760000E-01 3.499000 
1 1 1   50   20   15 o   32.490   0.8882   33.880   1.1980   31.100   1.3120 2.779000 1.776000 
1 1 1   50   20   16 o   26.220   1.2550   28.530   1.8400   23.920   1.7080 4.608000 2.510000 
1 1 1   50   20   17 o   6.3320   2.0590   6.8270   3.1120   5.8380   2.6970 0.9887000 4.118000 
1 1 1   50   20   18 o   11.380   2.0460   14.380   2.5700   8.3740   3.1850 6.005000 4.092000 
1 1 1   50   20   19 o   16.640   1.6930   18.010   2.1030   15.280   2.6550 2.728000 3.387000 
1 1 1   50   20   20 o   10.790   2.2790   11.210   3.2280   10.380   3.2170 0.8303000 4.558000 
1 1 1   50   20   21 o   25.170   1.0730   25.400   1.5350   24.930   1.5000 0.4671000 2.146000 
1 1 1   50   20   22 o   12.710   1.9000   7.3590   3.0970   18.060   2.2030 -10.70000 3.801000 
1 1 1   50   20   23 o   26.600   1.0250   26.310   1.4830   26.880   1.4140 -0.5750000 2.049000 
1 1 1   50   20   24 o   17.580   1.6390   18.880   2.0850   16.280   2.5310 2.600000 3.279000 
1 1 1   50   21    0 o   37.790   1.1670   37.790   1.1670   37.790   1.1670 0.000000 0.000000 
1 1 1   50   21    1 o   21.720   1.3440   22.660   1.8830   20.780   1.9190 1.876000 2.688000 
1 1 1   50   21    2 o   34.190   0.8801   33.800   1.2850   34.580   1.2030 -0.7813000 1.760000 
1 1 1   50   21    3 o   30.770   0.9840   30.040   1.4580   31.500   1.3210 -1.463000 1.968000 
1 1 1   50   21    4 o   27.800   1.0490   26.450   1.5880   29.160   1.3720 -2.709000 2.099000 
1 1 1   50   21    5 o   15.630   1.8500   15.570   2.5280   15.690   2.7010 -0.1189000 3.699000 
1 1 1   50   21    6 o   8.0890   2.3080   7.8820   3.2160   8.2970   3.3120 -0.4148000 4.616000 
1 1 1   50   21    7 o   5.6420   1.8990   6.6610   3.0240   4.6230   2.2980 2.038000 3.798000 
1 1 1   50   21    8 o   16.150   1.8290   14.290   2.8010   18.020   2.3540 -3.733000 3.659000 
1 1 1   50   21    9 o   42.480   0.8342   42.220   1.2100   42.740   1.1480 -0.5249000 1.668000 
1 1 1   50   21   10 o   29.530   1.2620   31.800   1.9950   27.260   1.5450 4.542000 2.524000 
1 1 1   50   21   11 o   16.920   1.6740   16.250   2.4220   17.590   2.3110 -1.341000 3.348000 
1 1 1   50   21   12 o   14.840   2.2940   18.570   2.8970   11.120   3.5570 7.454000 4.587000 
1 1 1   50   21   13 o   23.330   1.1790   23.070   1.6740   23.580   1.6600 -0.5077000 2.357000 
1 1 1   50   21   14 o   7.8690   2.2950   8.4450   3.4450   7.2930   3.0320 1.153000 4.589000 
1 1 1   50   21   15 o   6.7600   2.0660   6.8490   2.9610   6.6710   2.8820 0.1776000 4.132000 
1 1 1   50   21   16 o   20.120   1.3220   21.320   1.7700   18.910   1.9630 2.409000 2.643000 
1 1 1   50   21   17 o   12.810   2.0500   10.960   3.1520   14.670   2.6230 -3.706000 4.101000 
1 1 1   50   21   18 o   8.5830   2.2290   8.9200   3.1130   8.2460   3.1910 0.6742000 4.458000 
1 1 1   50   21   19 o   11.020   2.2270   11.310   3.1170   10.730   3.1800 0.5734000 4.453000 
1 1 1   50   21   20 o   22.470   1.2360   22.300   1.8400   22.630   1.6500 -0.3353000 2.472000 
1 1 1   50   21   21 o   25.040   1.0900   24.600   1.5830   25.490   1.4980 -0.8856000 2.180000 
1 1 1   50   21   22 o   23.260   1.1770   24.080   1.6280   22.430   1.6990 1.654000 2.353000 
1 1 1   50   21   23 o   11.620   2.2080   10.860   3.1240   12.380   3.1200 -1.524000 4.415000 
1 1 1   50   22    0 o   17.250   2.7540   17.250   2.7540   17.250   2.7540 0.000000 0.000000 
1 1 1   50   22    1 o   9.3360   2.3130   7.7420   3.1970   10.930   3.3420 -3.188000 4.625000 
1 1 1   50   22    2 o   17.930   1.7060   17.030   2.5900   18.830   2.2220 -1.795000 3.412000 
1 1 1   50   22    3 o   5.8730   1.9530   6.6600   2.9810   5.0860   2.5250 1.573000 3.906000 
1 1 1   50   22    4 o   6.6990   2.0260   5.3070   2.5360   8.0900   3.1600 -2.783000 4.051000 
1 1 1   50   22    5 o   23.190   1.4530   23.140   2.1130   23.230   1.9950 -0.8451000E-01 2.906000 
1 1 1   50   22    6 o   23.780   1.2880   22.990   2.0590   24.580   1.5500 -1.586000 2.577000 
1 1 1   50   22    7 o   18.260   1.8790   16.150   3.0250   20.360   2.2290 -4.214000 3.757000 
1 1 1   50   22    8 o   18.710   1.6160   17.720   2.3310   19.710   2.2400 -1.990000 3.232000 
1 1 1   50   22    9 o   29.550   1.0710   33.180   1.5310   25.920   1.4990 7.255000 2.142000 
1 1 1   50   22   10 o   9.5200   2.2770   13.140   3.6560   5.9050   2.7150 7.230000 4.554000 
1 1 1   50   22   11 o   28.700   1.3710   32.530   2.0290   24.860   1.8430 7.672000 2.741000 
1 1 1   50   22   12 o   13.310   1.9580   14.790   2.4630   11.830   3.0450 2.959000 3.916000 
1 1 1   50   22   13 o   16.910   1.6790   13.720   2.6900   20.100   2.0090 -6.376000 3.358000 
1 1 1   50   22   14 o   22.670   1.1510   22.260   1.5970   23.080   1.6590 -0.8140000 2.302000 
1 1 1   50   22   15 o   10.330   2.0320   7.0490   2.9270   13.600   2.8200 -6.553000 4.064000 
1 1 1   50   22   16 o   7.5510   2.1010   5.8940   2.7080   9.2080   3.2140 -3.314000 4.203000 
1 1 1   50   22   17 o   11.090   2.1260   9.3220   3.2070   12.860   2.7910 -3.536000 4.252000 
1 1 1   50   22   18 o   6.8730   2.0660   6.2810   2.7710   7.4650   3.0650 -1.184000 4.132000 
1 1 1   50   22   19 o   9.7370   2.2550   8.4490   3.1500   11.020   3.2280 -2.575000 4.510000 
1 1 1   50   22   20 o   14.940   1.7960   13.710   2.7760   16.180   2.2800 -2.477000 3.593000 
1 1 1   50   22   21 o   15.820   1.7720   14.450   2.6740   17.200   2.3260 -2.750000 3.545000 
1 1 1   50   22   22 o   15.180   1.8730   12.290   3.0890   18.060   2.1190 -5.778000 3.746000 
1 1 1   50   23    0 o   17.850   2.4400   17.850   2.4400   17.850   2.4400 0.000000 0.000000 
1 1 1   50   23    1 o   17.550   1.6080   18.720   2.1540   16.380   2.3880 2.337000 3.216000 
1 1 1   50   23    2 o   46.360   0.8843   54.760   1.2380   37.950   1.2630 16.80000 1.769000 
1 1 1   50   23    3 o   6.7350   2.0950   7.0420   3.0440   6.4280   2.8790 0.6143000 4.190000 
1 1 1   50   23    4 o   5.0220   2.4800   5.0220   2.4800  ?   ?       ?      ? 
1 1 1   50   23    5 o   14.740   2.6050   11.820   4.1110   17.660   3.2000 -5.846000 5.210000 
1 1 1   50   23    6 o   5.6970   2.8100   5.6970   2.8100  ?   ?       ?      ? 
1 1 1   50   23    7 o   26.000   1.4980   17.550   2.3520   34.460   1.8560 -16.91000 2.996000 
1 1 1   50   23    8 o   11.010   2.2550   14.230   3.1250   7.7960   3.2530 6.434000 4.511000 
1 1 1   50   23    9 o   21.980   1.3520   24.290   1.8710   19.670   1.9510 4.616000 2.703000 
1 1 1   50   23   10 o   6.3380   1.9940   6.3960   2.8700   6.2810   2.7680 0.1159000 3.987000 
1 1 1   50   23   11 o   15.700   1.7830   17.870   2.1480   13.540   2.8470 4.329000 3.567000 
1 1 1   50   23   12 o   8.9730   2.2310   8.2070   3.1320   9.7390   3.1780 -1.532000 4.462000 
1 1 1   50   23   13 o   9.4890   2.1650   7.5210   3.0340   11.460   3.0880 -3.936000 4.329000 
1 1 1   50   23   14 o   15.740   1.7700   14.860   2.4480   16.630   2.5560 -1.771000 3.539000 
1 1 1   50   23   15 o   9.5400   2.1890   8.9910   3.1340   10.090   3.0560 -1.099000 4.378000 
1 1 1   50   23   16 o   10.660   2.2520   10.560   3.2270   10.750   3.1410 -0.1832000 4.504000 
1 1 1   50   23   17 f   9.1490   2.1240   6.5440   2.8480   11.750   3.1510 -5.210000 4.247000 
1 1 1   50   23   18 o   9.7360   2.2460   10.310   3.1080   9.1650   3.2430 1.142000 4.492000 
1 1 1   50   23   19 o   7.9580   2.1840   7.4470   3.0150   8.4690   3.1600 -1.022000 4.368000 
1 1 1   50   23   20 o   13.410   1.9530   11.100   3.1040   15.720   2.3720 -4.628000 3.906000 
1 1 1   50   23   21 o   21.150   1.3370   19.740   1.9040   22.550   1.8790 -2.818000 2.675000 
1 1 1   50   24    0 o   14.950   3.0510   14.950   3.0510   14.950   3.0510 0.000000 0.000000 
1 1 1   50   24    1 o   30.540   1.1800   35.140   1.7140   25.940   1.6230 9.196000 2.360000 
1 1 1   50   24    2 o   40.610   0.8049   40.990   1.2200   40.230   1.0510 0.7585000 1.610000 
1 1 1   50   24    3 o   28.920   1.2110   32.730   1.6010   25.110   1.8180 7.622000 2.423000 
1 1 1   50   24    4 o   13.320   2.5830   12.160   3.9980   14.480   3.2710 -2.319000 5.166000 
1 1 1   50   24    5 o   9.9600   2.5330   8.7490   3.3720   11.170   3.7810 -2.422000 5.066000 
1 1 1   50   24    6 o   8.2850   2.1430   6.2990   2.8310   10.270   3.2180 -3.974000 4.286000 
1 1 1   50   24    7 o   9.2120   2.2440   8.3190   3.1770   10.100   3.1700 -1.785000 4.488000 
1 1 1   50   24    8 o   15.240   1.7990   15.230   2.5000   15.250   2.5860 -0.2870000E-01 3.597000 
1 1 1   50   24    9 o   13.280   2.0090   13.440   2.8080   13.120   2.8750 0.3157000 4.019000 
1 1 1   50   24   10 o   8.4900   1.9450   11.800   3.0010   5.1810   2.4750 6.619000 3.890000 
1 1 1   50   24   11 o   22.130   1.2440   22.200   1.6590   22.050   1.8540 0.1533000 2.487000 
1 1 1   50   24   12 o   7.9540   2.1810   7.1340   2.9860   8.7740   3.1790 -1.640000 4.361000 
1 1 1   50   24   13 o   10.710   2.1420   8.9420   3.1600   12.470   2.8910 -3.532000 4.283000 
1 1 1   50   24   14 o   5.9390   1.9210   5.9790   2.7580   5.8980   2.6740 0.8147000E-01 3.841000 
1 1 1   50   24   15 o   16.340   1.5830   16.620   2.2210   16.060   2.2560 0.5587000 3.166000 
1 1 1   50   24   16 o   17.590   1.4320   16.650   2.0590   18.540   1.9890 -1.893000 2.863000 
1 1 1   50   24   17 o   8.8740   2.2750   8.5500   3.1310   9.1990   3.3030 -0.6489000 4.551000 
1 1 1   50   24   18 o   21.940   1.2910   20.200   1.8890   23.690   1.7600 -3.491000 2.582000 
1 1 1   50   24   19 o   7.2840   2.0780   5.8820   2.6890   8.6850   3.1690 -2.803000 4.156000 
1 1 1   50   25    0 o   10.250   3.2940   10.250   3.2940   10.250   3.2940 0.000000 0.000000 
1 1 1   50   25    1 o   9.3760   2.2660   11.180   3.1080   7.5700   3.2990 3.612000 4.532000 
1 1 1   50   25    2 o   6.2640   1.9910   6.9990   3.0040   5.5290   2.6140 1.470000 3.982000 
1 1 1   50   25    3 o   5.9320   1.9220   5.1780   2.4930   6.6870   2.9260 -1.510000 3.844000 
1 1 1   50   25    4 f   12.290   2.1700   12.820   3.0340   11.750   3.1030 1.070000 4.339000 
1 1 1   50   25    5 o   8.1930   2.1310   6.1740   2.8190   10.210   3.1960 -4.039000 4.262000 
1 1 1   50   25    6 f   13.140   2.0480   10.840   3.2640   15.450   2.4740 -4.609000 4.096000 
1 1 1   50   25    7 o   8.2900   2.1710   10.010   3.2600   6.5690   2.8690 3.444000 4.343000 
1 1 1   50   25    8 o   18.690   1.4920   17.540   2.3210   19.830   1.8770 -2.288000 2.985000 
1 1 1   50   25    9 o   18.950   1.4090   18.160   2.0860   19.730   1.8950 -1.571000 2.818000 
1 1 1   50   25   10 o   19.010   1.4560   18.120   2.2500   19.910   1.8470 -1.791000 2.911000 
1 1 1   50   25   11 o   25.930   1.0250   26.310   1.4950   25.540   1.4030 0.7703000 2.050000 
1 1 1   50   25   12 o   11.350   2.1890   12.120   3.0550   10.570   3.1360 1.552000 4.378000 
1 1 1   50   25   13 o   10.870   2.1650   9.6720   3.1780   12.060   2.9400 -2.392000 4.329000 
1 1 1   50   25   14 o   10.300   2.1840   9.3610   3.1350   11.240   3.0420 -1.877000 4.369000 
1 1 1   50   25   15 o   23.080   1.1680   22.240   1.6890   23.910   1.6130 -1.661000 2.336000 
1 1 1   50   25   16 o   16.940   1.5590   16.370   2.2860   17.510   2.1220 -1.139000 3.119000 
1 1 1   50   25   17 o   17.200   1.4620   18.650   1.8530   15.750   2.2630 2.898000 2.925000 
1 1 1   50   25   18 o   17.500   4.9050  ?   ?    17.500   4.9050      ?      ? 
1 1 1   50   26    0 o   21.310   1.8690   21.310   1.8690   21.310   1.8690 0.000000 0.000000 
1 1 1   50   26    1 o   20.470   1.3860   22.030   1.8840   18.900   2.0340 3.126000 2.773000 
1 1 1   50   26    2 o   14.600   1.9210   12.450   3.0760   16.760   2.3020 -4.310000 3.842000 
1 1 1   50   26    3 o   16.370   1.7350   13.320   2.7890   19.420   2.0640 -6.108000 3.470000 
1 1 1   50   26    4 f   8.2030   2.2680   7.5860   3.1300   8.8200   3.2830 -1.234000 4.536000 
1 1 1   50   26    5 o   12.850   2.1010   13.390   2.7840   12.310   3.1480 1.083000 4.202000 
1 1 1   50   26    6 o   10.070   2.2510   9.0840   3.2270   11.050   3.1380 -1.967000 4.501000 
1 1 1   50   26    7 o   7.2970   2.1550   8.0180   3.2010   6.5750   2.8860 1.442000 4.310000 
1 1 1   50   26    8 o   7.4710   2.1580   6.9620   2.9540   7.9800   3.1460 -1.018000 4.315000 
1 1 1   50   26    9 o   11.470   2.2120   12.380   3.0310   10.560   3.2220 1.813000 4.424000 
1 1 1   50   26   10 o   28.070   0.9535   27.980   1.3330   28.160   1.3640 -0.1813000 1.907000 
1 1 1   50   26   11 o   20.310   1.3360   19.970   1.9330   20.650   1.8450 -0.6799000 2.673000 
1 1 1   50   26   12 o   15.030   1.8840   14.840   2.8270   15.220   2.4910 -0.3781000 3.768000 
1 1 1   50   26   13 o   13.850   2.0670   14.570   2.9220   13.140   2.9260 1.427000 4.135000 
1 1 1   50   26   14 o   7.6030   2.2140   7.7540   3.2750   7.4510   2.9820 0.3030000 4.429000 
1 1 1   50   26   15 o   17.150   1.5390   18.710   2.1800   15.590   2.1740 3.126000 3.079000 
1 1 1   50   26   16 o   21.370   1.7190   21.660   2.2480   21.080   2.6010 0.5867000 3.438000 
1 1 1   50   27    0 o   7.8960   3.3330   7.8960   3.3330   7.8960   3.3330 0.000000 0.000000 
1 1 1   50   27    1 o   15.200   2.3830   17.760   3.1080   12.640   3.6120 5.120000 4.765000 
1 1 1   50   27    2 o   12.430   2.3740   9.2970   3.7490   15.570   2.9150 -6.269000 4.749000 
1 1 1   50   27    3 o   21.670   1.6750   22.950   2.5560   20.380   2.1640 2.574000 3.349000 
1 1 1   50   27    4 o   9.9670   2.5080   12.770   3.9010   7.1620   3.1550 5.610000 5.017000 
1 1 1   50   27    5 o   20.510   1.7690   22.130   2.5770   18.880   2.4240 3.253000 3.538000 
1 1 1   50   27    6 o   18.410   1.9740   20.550   2.7970   16.280   2.7880 4.271000 3.949000 
1 1 1   50   27    7 o   14.130   2.4560   13.880   3.7570   14.390   3.1650 -0.5085000 4.912000 
1 1 1   50   27    8 o   8.8360   2.3980   12.250   4.0160   5.4240   2.6210 6.825000 4.795000 
1 1 1   50   27    9 o   8.1540   2.4250   9.4630   3.7570   6.8440   3.0670 2.619000 4.850000 
1 1 1   50   27   10 o   23.000   2.1700   22.440   3.9140   23.560   1.8760 -1.120000 4.341000 
1 1 1   50   27   11 o   10.220   2.5790   15.040   4.4570   5.3980   2.5950 9.640000 5.157000 
1 1 1   50   27   12 o   7.9980   2.4740   7.7120   3.6770   8.2840   3.3120 -0.5719000 4.949000 
1 1 1   50   27   13 o   11.180   2.7960   11.840   4.4890   10.510   3.3350 1.331000 5.593000 
1 1 1   50   28    0 o   26.470   2.8720   26.470   2.8720   26.470   2.8720 0.000000 0.000000 
1 1 1   50   28    1 o   11.010   3.1030   11.710   4.5040   10.320   4.2690 1.389000 6.206000 
1 1 1   50   28    2 o   6.8760   3.3050  ?   ?    6.8760   3.3050      ?      ? 
1 1 1   50   28    3 o   12.960   4.5300  ?   ?    12.960   4.5300      ?      ? 
1 1 1   50   28    4 o   11.290   4.4710  ?   ?    11.290   4.4710      ?      ? 
1 1 1   50   28    5 o   25.910   2.7480  ?   ?    25.910   2.7480      ?      ? 
1 1 1   50   28    6 o   23.480   3.0980  ?   ?    23.480   3.0980      ?      ? 
1 1 1   50   28    7 f   7.7450   3.6180  ?   ?    7.7450   3.6180      ?      ? 
1 1 1   50   28    8 o   7.3820   3.4510  ?   ?    7.3820   3.4510      ?      ? 
1 1 1   50   28    9 o   16.820   4.3670  ?   ?    16.820   4.3670      ?      ? 
1 1 1   50   28   10 o   12.940   4.2780  ?   ?    12.940   4.2780      ?      ? 
1 1 1   51    0    0 o   15.740   3.6300   15.740   3.6300   15.740   3.6300 0.000000 0.000000 
1 1 1   51    0    1 o   11.030   3.3230   11.030   3.3230   11.030   3.3230 0.000000 0.000000 
1 1 1   51    0    2 o   25.480   1.6760   25.480   1.6760   25.480   1.6760 0.000000 0.000000 
1 1 1   51    0    3 o   6.7530   2.9920   6.7530   2.9920   6.7530   2.9920 0.000000 0.000000 
1 1 1   51    0    4 o   15.430   2.7710   15.430   2.7710   15.430   2.7710 0.000000 0.000000 
1 1 1   51    0    5 o   7.8730   3.2240   7.8730   3.2240   7.8730   3.2240 0.000000 0.000000 
1 1 1   51    0    6 o   7.5200   3.1520   7.5200   3.1520   7.5200   3.1520 0.000000 0.000000 
1 1 1   51    0    7 o   15.170   2.7190   15.170   2.7190   15.170   2.7190 0.000000 0.000000 
1 1 1   51    0    8 o   8.3720   3.3150   8.3720   3.3150   8.3720   3.3150 0.000000 0.000000 
1 1 1   51    0    9 o   31.440   1.3210   31.440   1.3210   31.440   1.3210 0.000000 0.000000 
1 1 1   51    0   10 o   11.420   3.3730   11.420   3.3730   11.420   3.3730 0.000000 0.000000 
1 1 1   51    0   11 o   5.1890   2.5070   5.1890   2.5070   5.1890   2.5070 0.000000 0.000000 
1 1 1   51    0   12 o   9.3470   3.3010   9.3470   3.3010   9.3470   3.3010 0.000000 0.000000 
1 1 1   51    0   13 o   17.880   2.7070   17.880   2.7070   17.880   2.7070 0.000000 0.000000 
1 1 1   51    0   14 o   47.540   1.1340   47.540   1.1340   47.540   1.1340 0.000000 0.000000 
1 1 1   51    0   15 o   10.260   3.9140   10.260   3.9140   10.260   3.9140 0.000000 0.000000 
1 1 1   51    0   16 o   7.7810   3.1770   7.7810   3.1770   7.7810   3.1770 0.000000 0.000000 
1 1 1   51    0   17 o   20.840   1.9440   20.840   1.9440   20.840   1.9440 0.000000 0.000000 
1 1 1   51    0   18 o   20.320   1.9550   20.320   1.9550   20.320   1.9550 0.000000 0.000000 
1 1 1   51    0   19 o   14.140   2.6900   14.140   2.6900   14.140   2.6900 0.000000 0.000000 
1 1 1   51    0   20 o   31.500   1.3040   31.500   1.3040   31.500   1.3040 0.000000 0.000000 
1 1 1   51    0   21 o   21.960   1.7740   21.960   1.7740   21.960   1.7740 0.000000 0.000000 
1 1 1   51    0   22 o   5.2850   2.5550   5.2850   2.5550   5.2850   2.5550 0.000000 0.000000 
1 1 1   51    0   23 o   15.000   3.0820   15.000   3.0820   15.000   3.0820 0.000000 0.000000 
1 1 1   51    0   24 o   5.9300   2.7550   5.9300   2.7550   5.9300   2.7550 0.000000 0.000000 
1 1 1   51    0   25 o   12.380   3.1020   12.380   3.1020   12.380   3.1020 0.000000 0.000000 
1 1 1   51    0   26 o   4.6130   2.2770   4.6130   2.2770   4.6130   2.2770 0.000000 0.000000 
1 1 1   51    0   27 o   10.460   3.2520   10.460   3.2520   10.460   3.2520 0.000000 0.000000 
1 1 1   51    0   28 o   7.8060   3.1200   7.8060   3.1200   7.8060   3.1200 0.000000 0.000000 
1 1 1   51    0   29 o   5.1490   2.4400   5.1490   2.4400   5.1490   2.4400 0.000000 0.000000 
1 1 1   51    0   30 o   20.680   1.8270   20.680   1.8270   20.680   1.8270 0.000000 0.000000 
1 1 1   51    0   31 o   10.590   3.2510   10.590   3.2510   10.590   3.2510 0.000000 0.000000 
1 1 1   51    1    0 o   26.100   1.5790   26.100   1.5790   26.100   1.5790 0.000000 0.000000 
1 1 1   51    1    1 o   14.560   2.1820   11.120   3.7240   18.000   2.2750 -6.880000 4.363000 
1 1 1   51    1    2 o   28.710   1.0370   27.130   1.5430   30.280   1.3860 -3.151000 2.074000 
1 1 1   51    1    3 o   14.610   2.0170   15.740   2.5980   13.480   3.0850 2.264000 4.033000 
1 1 1   51    1    4 o   23.260   1.2790   25.780   1.6240   20.740   1.9760 5.044000 2.558000 
1 1 1   51    1    5 o   7.9640   2.2530   6.9820   3.0300   8.9460   3.3340 -1.964000 4.505000 
1 1 1   51    1    6 o   7.4340   2.1700   8.7290   3.2880   6.1380   2.8340 2.591000 4.341000 
1 1 1   51    1    7 o   18.660   1.5610   19.840   2.0940   17.480   2.3150 2.361000 3.121000 
1 1 1   51    1    8 o   26.000   1.1260   26.030   1.5640   25.970   1.6210 0.5539000E-01 2.252000 
1 1 1   51    1    9 o   24.360   1.1970   24.370   1.7240   24.360   1.6600 0.1515000E-01 2.394000 
1 1 1   51    1   10 o   18.470   1.5450   19.530   2.0920   17.400   2.2730 2.135000 3.089000 
1 1 1   51    1   11 o   10.140   2.3310   9.3070   3.3670   10.970   3.2250 -1.667000 4.662000 
1 1 1   51    1   12 o   31.740   0.9320   31.830   1.3430   31.650   1.2920 0.1735000 1.864000 
1 1 1   51    1   13 o   21.240   1.4470   17.530   2.3550   24.940   1.6810 -7.408000 2.893000 
1 1 1   51    1   14 o   29.340   1.1250   28.640   1.6860   30.040   1.4890 -1.401000 2.249000 
1 1 1   51    1   15 o   14.930   2.6270   16.340   3.6440   13.520   3.7840 2.814000 5.253000 
1 1 1   51    1   16 f   29.690   1.0780   29.970   1.6620   29.420   1.3750 0.5565000 2.157000 
1 1 1   51    1   17 o   23.020   1.2400   21.330   1.8780   24.710   1.6190 -3.378000 2.480000 
1 1 1   51    1   18 o   23.720   1.1880   21.810   1.7700   25.640   1.5830 -3.831000 2.375000 
1 1 1   51    1   19 o   28.690   0.9612   27.780   1.3780   29.600   1.3400 -1.828000 1.922000 
1 1 1   51    1   20 o   22.380   1.2090   21.720   1.7270   23.040   1.6910 -1.317000 2.417000 
1 1 1   51    1   21 o   18.640   1.4980   18.390   2.1590   18.890   2.0770 -0.5010000 2.996000 
1 1 1   51    1   22 o   5.8870   1.9490   5.8050   2.7370   5.9680   2.7750 -0.1636000 3.898000 
1 1 1   51    1   23 f   16.230   2.3690   17.850   2.8820   14.600   3.7610 3.251000 4.738000 
1 1 1   51    1   24 o   13.040   2.1400   14.560   2.7720   11.510   3.2630 3.054000 4.281000 
1 1 1   51    1   25 o   10.900   2.2170   13.860   3.0600   7.9390   3.2100 5.919000 4.434000 
1 1 1   51    1   26 o   8.9660   2.2010   7.0600   3.0310   10.870   3.1930 -3.812000 4.403000 
1 1 1   51    1   27 o   11.290   2.1880   9.6100   3.2570   12.960   2.9240 -3.352000 4.376000 
1 1 1   51    1   28 o   10.640   2.1880   9.4500   3.1860   11.830   3.0000 -2.384000 4.376000 
1 1 1   51    1   29 o   7.5490   2.1300   8.5070   3.1540   6.5910   2.8630 1.916000 4.260000 
1 1 1   51    1   30 o   13.410   1.9260   13.290   2.6750   13.520   2.7730 -0.2333000 3.853000 
1 1 1   51    1   31 o   12.080   2.0840   14.480   2.6070   9.6790   3.2530 4.805000 4.169000 
1 1 1   51    2    0 o   26.380   1.6390   26.380   1.6390   26.380   1.6390 0.000000 0.000000 
1 1 1   51    2    1 o   7.5730   2.2390   8.0280   3.2460   7.1170   3.0840 0.9114000 4.477000 
1 1 1   51    2    2 o   24.770   1.3190   23.230   1.8550   26.300   1.8750 -3.076000 2.637000 
1 1 1   51    2    3 o   11.380   2.4300   10.920   3.6260   11.840   3.2350 -0.9224000 4.860000 
1 1 1   51    2    4 o   14.840   1.9650   12.570   3.1320   17.110   2.3740 -4.541000 3.930000 
1 1 1   51    2    5 o   7.6760   2.2180   7.0640   3.0330   8.2880   3.2370 -1.225000 4.436000 
1 1 1   51    2    6 o   26.820   1.0690   27.030   1.4840   26.610   1.5400 0.4136000 2.138000 
1 1 1   51    2    7 o   11.440   2.2780   12.700   3.0630   10.190   3.3720 2.515000 4.555000 
1 1 1   51    2    8 o   22.600   1.2510   21.890   1.8220   23.310   1.7130 -1.420000 2.501000 
1 1 1   51    2    9 o   22.490   1.2780   22.350   1.7850   22.640   1.8290 -0.2921000 2.556000 
1 1 1   51    2   10 o   12.140   2.2120   10.600   3.3000   13.680   2.9480 -3.085000 4.425000 
1 1 1   51    2   11 o   28.230   1.0200   28.390   1.4240   28.070   1.4600 0.3224000 2.040000 
1 1 1   51    2   12 o   31.410   0.9590   32.300   1.3300   30.520   1.3820 1.789000 1.918000 
1 1 1   51    2   13 o   20.150   1.4470   19.700   2.0850   20.610   2.0060 -0.9156000 2.893000 
1 1 1   51    2   14 o   7.8770   2.2800   8.3830   3.3030   7.3710   3.1430 1.012000 4.559000 
1 1 1   51    2   15 o   26.910   1.4060   26.820   1.8570   27.000   2.1130 -0.1802000 2.813000 
1 1 1   51    2   16 o   58.920   0.6610   59.140   0.9868   58.700   0.8799 0.4399000 1.322000 
1 1 1   51    2   17 o   6.6330   2.0370   7.5820   3.0750   5.6850   2.6720 1.897000 4.073000 
1 1 1   51    2   18 o   18.200   1.5250   17.090   2.3400   19.310   1.9550 -2.219000 3.049000 
1 1 1   51    2   19 o   20.480   1.3460   20.340   1.9330   20.610   1.8740 -0.2714000 2.692000 
1 1 1   51    2   20 o   21.720   1.2190   20.340   1.8400   23.100   1.5990 -2.758000 2.438000 
1 1 1   51    2   21 o   27.400   1.0580   29.160   1.4170   25.640   1.5710 3.519000 2.116000 
1 1 1   51    2   22 o   29.470   1.0040   30.090   1.3750   28.850   1.4640 1.239000 2.008000 
1 1 1   51    2   23 f   21.120   1.5510   20.930   2.1490   21.310   2.2370 -0.3789000 3.102000 
1 1 1   51    2   24 o   5.2450   1.7790   4.7070   2.3130   5.7840   2.7040 -1.077000 3.558000 
1 1 1   51    2   25 o   11.380   2.3490   11.830   3.3670   10.920   3.2760 0.9077000 4.698000 
1 1 1   51    2   26 o   6.5000   2.0310   6.9610   2.9670   6.0390   2.7750 0.9221000 4.062000 
1 1 1   51    2   27 o   16.940   1.5940   15.550   2.3650   18.330   2.1370 -2.782000 3.187000 
1 1 1   51    2   28 o   11.190   2.1830   12.000   2.9380   10.370   3.2290 1.627000 4.366000 
1 1 1   51    2   29 o   9.5580   2.1840   7.5940   3.0500   11.520   3.1270 -3.928000 4.368000 
1 1 1   51    2   30 o   7.2490   2.1090   8.1650   3.1410   6.3330   2.8140 1.832000 4.217000 
1 1 1   51    2   31 o   14.760   1.8110   15.600   2.4130   13.920   2.7000 1.682000 3.621000 
1 1 1   51    3    0 o   7.6030   3.1700   7.6030   3.1700   7.6030   3.1700 0.000000 0.000000 
1 1 1   51    3    1 o   5.9560   1.9630   6.0510   2.7930   5.8600   2.7580 0.1905000 3.925000 
1 1 1   51    3    2 o   15.190   1.9740   15.820   2.6680   14.560   2.9100 1.256000 3.948000 
1 1 1   51    3    3 o   14.500   2.0490   15.040   2.8410   13.950   2.9540 1.089000 4.098000 
1 1 1   51    3    4 f   4.9490   2.4100   4.9490   2.4100  ?   ?       ?      ? 
1 1 1   51    3    5 o   32.050   0.9928   32.020   1.4900   32.080   1.3120 -0.5597000E-01 1.986000 
1 1 1   51    3    6 o   35.670   0.8409   35.390   1.1770   35.950   1.2020 -0.5565000 1.682000 
1 1 1   51    3    7 o   11.610   2.0930   15.130   2.6620   8.0790   3.2310 7.052000 4.186000 
1 1 1   51    3    8 o   27.990   1.0450   27.490   1.5040   28.490   1.4500 -1.005000 2.089000 
1 1 1   51    3    9 o   22.090   1.2900   21.360   1.8540   22.830   1.7960 -1.472000 2.581000 
1 1 1   51    3   10 o   10.310   2.3010   8.4910   3.2670   12.120   3.2400 -3.630000 4.601000 
1 1 1   51    3   11 o   38.400   0.8015   38.340   1.1370   38.460   1.1300 -0.1155000 1.603000 
1 1 1   51    3   12 f   19.840   1.4740   18.040   2.2550   21.640   1.8990 -3.604000 2.948000 
1 1 1   51    3   13 o   10.180   2.4760   11.230   3.6570   9.1250   3.3390 2.103000 4.952000 
1 1 1   51    3   14 o   14.290   2.0630   14.650   2.9380   13.940   2.8960 0.7044000 4.126000 
1 1 1   51    3   15 o   26.690   1.3030   29.470   1.6450   23.910   2.0210 5.558000 2.606000 
1 1 1   51    3   16 o   60.550   0.6111   59.730   0.8618   61.360   0.8665 -1.630000 1.222000 
1 1 1   51    3   17 o   15.460   1.8490   16.690   2.4120   14.230   2.8040 2.454000 3.698000 
1 1 1   51    3   18 o   15.870   1.7330   15.840   2.4710   15.910   2.4290 -0.7277000E-01 3.465000 
1 1 1   51    3   19 f   12.930   2.0910   12.220   3.0710   13.640   2.8390 -1.415000 4.183000 
1 1 1   51    3   20 o   17.170   1.5960   16.950   2.3350   17.400   2.1760 -0.4522000 3.192000 
1 1 1   51    3   21 o   33.320   0.8841   33.850   1.2510   32.780   1.2500 1.068000 1.768000 
1 1 1   51    3   22 o   37.810   0.8758   37.740   1.1660   37.890   1.3070 -0.1550000 1.752000 
1 1 1   51    3   23 o   13.470   2.3940   12.040   3.5190   14.900   3.2470 -2.858000 4.789000 
1 1 1   51    3   24 o   14.450   1.9570   15.500   2.5110   13.390   3.0020 2.112000 3.914000 
1 1 1   51    3   25 o   4.4100   1.5490   4.6480   2.2840   4.1720   2.0920 0.4760000 3.097000 
1 1 1   51    3   26 o   9.1410   2.3350   8.7800   3.2530   9.5020   3.3490 -0.7219000 4.669000 
1 1 1   51    3   27 o   14.140   1.9340   17.120   2.1820   11.160   3.1940 5.960000 3.868000 
1 1 1   51    3   28 o   16.170   1.7170   13.030   2.8210   19.300   1.9590 -6.269000 3.434000 
1 1 1   51    3   29 o   14.940   1.7880   12.840   2.8350   17.040   2.1800 -4.201000 3.577000 
1 1 1   51    3   30 o   8.8100   2.2590   9.0210   3.1910   8.5990   3.2000 0.4223000 4.519000 
1 1 1   51    3   31 o   10.450   2.2280   8.7350   3.1770   12.160   3.1250 -3.428000 4.456000 
1 1 1   51    4    0 o   13.510   3.1320   13.510   3.1320   13.510   3.1320 0.000000 0.000000 
1 1 1   51    4    1 o   12.950   2.2160   11.660   3.3480   14.250   2.9040 -2.587000 4.432000 
1 1 1   51    4    2 o   20.910   1.3640   20.250   1.9840   21.570   1.8720 -1.317000 2.727000 
1 1 1   51    4    3 o   30.890   0.9548   31.680   1.3180   30.090   1.3820 1.595000 1.910000 
1 1 1   51    4    4 o   6.2480   2.0060   5.1950   2.5160   7.3020   3.1250 -2.107000 4.012000 
1 1 1   51    4    5 f   24.190   1.2100   24.260   1.6620   24.120   1.7580 0.1333000 2.419000 
1 1 1   51    4    6 o   35.110   0.8643   35.740   1.1960   34.490   1.2480 1.242000 1.729000 
1 1 1   51    4    7 o   27.740   1.0650   28.770   1.4580   26.700   1.5540 2.075000 2.131000 
1 1 1   51    4    8 o   40.480   0.7761   40.260   1.1060   40.710   1.0890 -0.4505000 1.552000 
1 1 1   51    4    9 o   23.820   1.2350   22.450   1.8410   25.180   1.6480 -2.732000 2.471000 
1 1 1   51    4   10 o   16.330   1.8330   18.660   2.1630   14.000   2.9600 4.663000 3.666000 
1 1 1   51    4   11 o   36.510   0.8248   36.320   1.1790   36.710   1.1540 -0.3906000 1.650000 
1 1 1   51    4   12 o   16.850   1.7040   17.230   2.3980   16.460   2.4210 0.7686000 3.408000 
1 1 1   51    4   13 o   17.240   1.8590   17.570   2.4010   16.910   2.8400 0.6596000 3.719000 
1 1 1   51    4   14 o   30.770   0.9865   31.270   1.3740   30.280   1.4160 0.9847000 1.973000 
1 1 1   51    4   15 o   26.200   1.1380   23.890   1.7140   28.520   1.4970 -4.630000 2.276000 
1 1 1   51    4   16 o   40.070   0.7595   39.750   1.1060   40.400   1.0410 -0.6494000 1.519000 
1 1 1   51    4   17 o   12.250   2.1700   10.020   3.3590   14.470   2.7490 -4.448000 4.340000 
1 1 1   51    4   18 o   24.390   1.1390   23.290   1.6500   25.490   1.5700 -2.193000 2.278000 
1 1 1   51    4   19 o   19.920   1.3470   19.210   1.9950   20.630   1.8090 -1.423000 2.693000 
1 1 1   51    4   20 o   6.8660   2.0940   6.2000   2.7940   7.5320   3.1200 -1.332000 4.188000 
1 1 1   51    4   21 o   39.670   0.7551   39.950   1.0510   39.390   1.0850 0.5647000 1.510000 
1 1 1   51    4   22 o   20.480   1.4910   22.790   1.8540   18.160   2.3350 4.631000 2.982000 
1 1 1   51    4   23 o   12.520   2.1070   8.8730   3.2990   16.180   2.6230 -7.303000 4.214000 
1 1 1   51    4   24 o   26.450   1.1970   22.280   1.7580   30.610   1.6250 -8.338000 2.394000 
1 1 1   51    4   25 o   7.9170   2.1750   6.4580   2.8660   9.3760   3.2730 -2.919000 4.350000 
1 1 1   51    4   26 o   6.2560   1.9910   6.9390   2.9910   5.5720   2.6290 1.367000 3.982000 
1 1 1   51    4   27 o   16.750   1.6470   18.190   2.0740   15.310   2.5590 2.876000 3.294000 
1 1 1   51    4   28 o   15.390   1.7040   15.910   2.3450   14.880   2.4720 1.026000 3.407000 
1 1 1   51    4   29 o   8.6360   2.1810   9.7460   3.1290   7.5260   3.0400 2.220000 4.362000 
1 1 1   51    4   30 o   14.620   1.8760   16.970   2.1510   12.260   3.0740 4.705000 3.752000 
1 1 1   51    4   31 o   10.040   2.0260   6.4860   2.8460   13.600   2.8840 -7.113000 4.052000 
1 1 1   51    5    0 o   38.450   1.1320   38.450   1.1320   38.450   1.1320 0.000000 0.000000 
1 1 1   51    5    1 o   27.860   1.0800   27.590   1.5200   28.130   1.5340 -0.5419000 2.159000 
1 1 1   51    5    2 o   26.080   1.1610   24.770   1.7000   27.380   1.5810 -2.615000 2.322000 
1 1 1   51    5    3 o   28.110   1.0600   28.290   1.5070   27.920   1.4900 0.3760000 2.119000 
1 1 1   51    5    4 o   39.240   0.7747   39.420   1.1040   39.050   1.0870 0.3724000 1.549000 
1 1 1   51    5    5 f   15.970   1.8570   13.590   2.9960   18.350   2.1950 -4.764000 3.714000 
1 1 1   51    5    6 o   29.240   0.9918   28.550   1.4600   29.920   1.3420 -1.373000 1.984000 
1 1 1   51    5    7 o   24.800   1.1430   25.180   1.6100   24.420   1.6220 0.7631000 2.286000 
1 1 1   51    5    8 o   38.700   0.7874   38.100   1.1560   39.290   1.0700 -1.188000 1.575000 
1 1 1   51    5    9 o   21.930   1.2840   21.030   1.8960   22.820   1.7330 -1.795000 2.569000 
1 1 1   51    5   10 f   22.160   1.2890   21.900   1.8770   22.410   1.7660 -0.5096000 2.577000 
1 1 1   51    5   11 o   15.800   1.7860   15.090   2.6360   16.510   2.4110 -1.427000 3.572000 
1 1 1   51    5   12 f   35.750   0.8528   35.640   1.2120   35.850   1.2000 -0.2103000 1.706000 
1 1 1   51    5   13 o   8.6590   2.4120   8.4480   3.4600   8.8710   3.3620 -0.4223000 4.825000 
1 1 1   51    5   14 o   25.960   1.3130   25.200   1.8670   26.730   1.8470 -1.522000 2.626000 
1 1 1   51    5   15 o   12.260   2.3020   11.460   3.3730   13.060   3.1340 -1.596000 4.604000 
1 1 1   51    5   16 o   28.840   0.9989   29.260   1.4100   28.410   1.4150 0.8473000 1.998000 
1 1 1   51    5   17 o   14.930   1.8930   16.740   2.3300   13.110   2.9840 3.633000 3.786000 
1 1 1   51    5   18 o   31.020   0.8985   29.920   1.3230   32.110   1.2160 -2.194000 1.797000 
1 1 1   51    5   19 o   11.270   2.1770   13.040   2.8940   9.5100   3.2510 3.527000 4.353000 
1 1 1   51    5   20 o   9.5330   2.0930   12.330   2.9820   6.7340   2.9370 5.597000 4.186000 
1 1 1   51    5   21 o   29.830   0.9490   29.790   1.3100   29.870   1.3730 -0.7839000E-01 1.898000 
1 1 1   51    5   22 o   19.030   1.6080   15.330   2.6470   22.720   1.8260 -7.386000 3.215000 
1 1 1   51    5   23 o   8.6630   2.3640   6.6390   2.9220   10.690   3.7170 -4.049000 4.728000 
1 1 1   51    5   24 o   18.590   1.6460   16.360   2.6560   20.820   1.9450 -4.461000 3.292000 
1 1 1   51    5   25 o   11.070   2.2280   9.0630   3.2110   13.080   3.0890 -4.019000 4.456000 
1 1 1   51    5   26 o   12.100   2.1470   11.610   3.0790   12.590   2.9920 -0.9819000 4.293000 
1 1 1   51    5   27 o   19.100   1.4310   19.600   1.9450   18.610   2.1000 0.9976000 2.862000 
1 1 1   51    5   28 o   10.620   2.2430   11.290   3.1100   9.9420   3.2310 1.348000 4.485000 
1 1 1   51    5   29 o   11.560   2.0150   8.3240   3.1510   14.800   2.5120 -6.478000 4.030000 
1 1 1   51    5   30 o   20.790   1.2800   22.270   1.6610   19.320   1.9490 2.943000 2.560000 
1 1 1   51    6    0 o   42.810   1.0510   42.810   1.0510   42.810   1.0510 0.000000 0.000000 
1 1 1   51    6    1 o   42.590   0.7436   43.490   1.0400   41.690   1.0630 1.799000 1.487000 
1 1 1   51    6    2 o   48.000   0.6970   48.200   0.9842   47.790   0.9871 0.4147000 1.394000 
1 1 1   51    6    3 o   18.840   1.5440   18.110   2.2390   19.580   2.1270 -1.466000 3.088000 
1 1 1   51    6    4 o   33.570   0.8911   34.060   1.2410   33.080   1.2790 0.9713000 1.782000 
1 1 1   51    6    5 o   15.210   1.9650   13.140   3.1730   17.280   2.3180 -4.145000 3.929000 
1 1 1   51    6    6 o   38.120   0.8045   39.410   1.0870   36.840   1.1860 2.568000 1.609000 
1 1 1   51    6    7 o   14.970   1.9960   17.830   2.3750   12.120   3.2080 5.711000 3.992000 
1 1 1   51    6    8 o   20.900   1.3940   21.290   1.8980   20.500   2.0430 0.7904000 2.789000 
1 1 1   51    6    9 o   13.510   2.1650   13.800   3.0270   13.220   3.0960 0.5809000 4.330000 
1 1 1   51    6   10 f   38.120   0.8086   36.780   1.1520   39.460   1.1350 -2.683000 1.617000 
1 1 1   51    6   11 o   10.260   2.3900   10.320   3.4150   10.190   3.3440 0.1266000 4.779000 
1 1 1   51    6   12 o   34.290   0.8707   34.950   1.2260   33.640   1.2370 1.314000 1.741000 
1 1 1   51    6   13 o   20.120   1.6250   18.040   2.6590   22.190   1.8670 -4.155000 3.249000 
1 1 1   51    6   14 o   36.170   0.9588   37.000   1.3300   35.330   1.3820 1.664000 1.918000 
1 1 1   51    6   15 o   6.6540   2.1070   5.4440   2.5960   7.8640   3.3210 -2.420000 4.215000 
1 1 1   51    6   16 o   14.880   1.9620   13.390   3.0150   16.370   2.5110 -2.989000 3.924000 
1 1 1   51    6   17 o   21.910   1.2500   20.980   1.8650   22.840   1.6640 -1.858000 2.500000 
1 1 1   51    6   18 f   13.540   2.0010   15.100   2.4890   11.990   3.1340 3.109000 4.002000 
1 1 1   51    6   19 o   16.670   1.6450   18.180   2.0150   15.160   2.6020 3.016000 3.290000 
1 1 1   51    6   20 o   6.7610   2.0550   7.4540   3.0600   6.0680   2.7430 1.385000 4.109000 
1 1 1   51    6   21 o   11.690   2.0040   16.470   2.6310   6.9200   3.0240 9.547000 4.008000 
1 1 1   51    6   22 o   60.160   1.2010  ?   ?    60.160   1.2010      ?      ? 
1 1 1   51    6   23 o   5.7960   1.9180   5.7740   2.6970   5.8170   2.7270 -0.4342000E-01 3.835000 
1 1 1   51    6   24 f   6.4290   2.0390   6.8420   2.9880   6.0150   2.7750 0.8276000 4.078000 
1 1 1   51    6   25 o   10.130   2.1460   7.3640   3.0740   12.900   2.9940 -5.534000 4.291000 
1 1 1   51    6   26 o   23.040   1.1920   22.990   1.6390   23.090   1.7310 -0.9697000E-01 2.384000 
1 1 1   51    6   27 o   14.730   1.8340   15.750   2.3860   13.700   2.7860 2.054000 3.668000 
1 1 1   51    6   28 o   11.620   2.1600   13.210   2.8800   10.020   3.2190 3.184000 4.319000 
1 1 1   51    6   29 o   28.050   0.9687   28.040   1.3770   28.060   1.3630 -0.2684000E-01 1.937000 
1 1 1   51    6   30 o   13.430   1.9440   16.470   2.1790   10.380   3.2210 6.090000 3.888000 
1 1 1   51    7    0 o   44.860   1.0340   44.860   1.0340   44.860   1.0340 0.000000 0.000000 
1 1 1   51    7    1 o   37.160   0.8243   36.130   1.1730   38.200   1.1580 -2.063000 1.649000 
1 1 1   51    7    2 o   57.370   0.6127   57.890   0.8687   56.860   0.8643 1.034000 1.225000 
1 1 1   51    7    3 o   11.630   2.2940   11.030   3.3660   12.230   3.1170 -1.201000 4.587000 
1 1 1   51    7    4 o   25.280   1.2090   24.980   1.8630   25.580   1.5400 -0.6044000 2.417000 
1 1 1   51    7    5 o   35.840   0.8953   34.680   1.3750   37.000   1.1470 -2.320000 1.791000 
1 1 1   51    7    6 o   43.330   0.7208   42.590   1.0390   44.080   0.9997 -1.487000 1.442000 
1 1 1   51    7    7 o   10.210   2.0760   14.740   3.1730   5.6850   2.6790 9.056000 4.153000 
1 1 1   51    7    8 o   35.600   0.8451   35.100   1.2400   36.100   1.1490 -1.000000 1.690000 
1 1 1   51    7    9 o   10.920   2.3390   11.640   3.2310   10.190   3.3840 1.451000 4.679000 
1 1 1   51    7   10 o   24.780   1.1520   23.250   1.7320   26.310   1.5190 -3.060000 2.304000 
1 1 1   51    7   11 o   7.0700   2.0680   9.0590   3.3210   5.0800   2.4650 3.978000 4.136000 
1 1 1   51    7   12 o   38.890   0.7816   40.790   1.0850   37.000   1.1250 3.797000 1.563000 
1 1 1   51    7   13 o   19.470   1.6830   23.890   1.9450   15.040   2.7470 8.851000 3.366000 
1 1 1   51    7   14 o   57.060   0.6820   55.880   0.9015   58.240   1.0240 -2.362000 1.364000 
1 1 1   51    7   15 o   7.0180   2.1610   7.2850   3.1220   6.7500   2.9880 0.5348000 4.322000 
1 1 1   51    7   16 o   15.890   1.7420   16.430   2.3810   15.340   2.5430 1.088000 3.483000 
1 1 1   51    7   17 f   7.8430   2.1440   6.1010   2.7580   9.5850   3.2820 -3.485000 4.287000 
1 1 1   51    7   18 o   7.9590   2.1980   9.1210   3.2680   6.7970   2.9390 2.324000 4.395000 
1 1 1   51    7   19 o   16.730   1.6390   15.470   2.4850   17.980   2.1390 -2.508000 3.279000 
1 1 1   51    7   20 o   22.460   1.2500   22.070   1.7470   22.850   1.7870 -0.7852000 2.499000 
1 1 1   51    7   21 o   10.120   2.1530   7.2330   3.0760   13.000   3.0140 -5.772000 4.307000 
1 1 1   51    7   22 o   33.810   0.9308   35.510   1.2610   32.120   1.3690 3.382000 1.862000 
1 1 1   51    7   23 o   9.3070   2.2970   7.6940   3.1480   10.920   3.3460 -3.226000 4.594000 
1 1 1   51    7   24 o   10.230   2.3080   11.130   3.1630   9.3360   3.3620 1.797000 4.616000 
1 1 1   51    7   25 o   11.920   2.0290   8.6910   3.2410   15.160   2.4420 -6.467000 4.058000 
1 1 1   51    7   26 o   15.850   1.7180   16.110   2.3120   15.580   2.5410 0.5298000 3.435000 
1 1 1   51    7   27 o   11.270   2.0150   7.7850   3.1130   14.760   2.5590 -6.975000 4.030000 
1 1 1   51    7   28 o   6.8480   2.0530   7.4170   3.0180   6.2790   2.7830 1.138000 4.105000 
1 1 1   51    7   29 o   25.390   1.0550   26.240   1.4460   24.540   1.5370 1.705000 2.110000 
1 1 1   51    7   30 o   5.8000   1.8960   6.0910   2.7670   5.5100   2.5920 0.5813000 3.791000 
1 1 1   51    8    0 o   39.840   1.0940   39.840   1.0940   39.840   1.0940 0.000000 0.000000 
1 1 1   51    8    1 o   36.820   0.8179   37.390   1.1460   36.250   1.1670 1.139000 1.636000 
1 1 1   51    8    2 o   47.670   0.6791   48.560   0.9500   46.780   0.9707 1.784000 1.358000 
1 1 1   51    8    3 o   27.570   1.0420   27.070   1.4820   28.070   1.4660 -1.001000 2.085000 
1 1 1   51    8    4 o   28.410   1.0280   28.630   1.4150   28.180   1.4910 0.4485000 2.056000 
1 1 1   51    8    5 o   26.070   1.1120   25.400   1.6220   26.750   1.5210 -1.352000 2.223000 
1 1 1   51    8    6 o   41.630   0.7510   42.840   1.0220   40.430   1.1010 2.409000 1.502000 
1 1 1   51    8    7 o   8.8810   2.2740   11.600   3.5550   6.1580   2.8360 5.445000 4.547000 
1 1 1   51    8    8 o   39.620   0.7923   40.250   1.0950   38.980   1.1450 1.269000 1.585000 
1 1 1   51    8    9 o   22.630   1.2960   23.020   1.7670   22.230   1.8960 0.7921000 2.592000 
1 1 1   51    8   10 o   21.030   1.4040   21.470   1.8750   20.580   2.0890 0.8901000 2.807000 
1 1 1   51    8   11 o   11.310   2.3760   11.570   3.3790   11.050   3.3400 0.5272000 4.751000 
1 1 1   51    8   12 o   43.200   0.7185   43.140   1.0180   43.260   1.0140 -0.1169000 1.437000 
1 1 1   51    8   13 o   16.640   1.9420   15.150   3.1770   18.120   2.2350 -2.976000 3.884000 
1 1 1   51    8   14 o   44.650   0.6953   44.290   1.0070   45.000   0.9594 -0.7087000 1.391000 
1 1 1   51    8   15 o   21.500   1.2740   22.100   1.7320   20.900   1.8700 1.205000 2.549000 
1 1 1   51    8   16 o   13.830   2.0400   12.420   3.0770   15.240   2.6780 -2.817000 4.080000 
1 1 1   51    8   17 o   33.840   0.8536   34.330   1.1840   33.340   1.2300 0.9919000 1.707000 
1 1 1   51    8   18 f   23.990   1.1260   24.870   1.5520   23.120   1.6330 1.748000 2.252000 
1 1 1   51    8   19 o   6.9740   2.0650   8.2440   3.1570   5.7050   2.6630 2.539000 4.130000 
1 1 1   51    8   20 o   15.020   1.8490   15.970   2.4610   14.060   2.7600 1.913000 3.698000 
1 1 1   51    8   21 o   17.070   1.7820   17.070   2.3590   17.060   2.6700 0.4097000E-02 3.563000 
1 1 1   51    8   22 o   30.210   1.1030   28.610   1.5970   31.810   1.5220 -3.195000 2.206000 
1 1 1   51    8   23 o   20.190   1.4620   21.070   1.8780   19.310   2.2410 1.756000 2.924000 
1 1 1   51    8   24 o   20.220   1.3730   19.900   1.9740   20.530   1.9090 -0.6237000 2.746000 
1 1 1   51    8   25 o   10.080   2.2680   8.9380   3.2380   11.220   3.1770 -2.284000 4.537000 
1 1 1   51    8   26 o   7.2580   2.1180   6.1480   2.7790   8.3680   3.1960 -2.220000 4.235000 
1 1 1   51    8   27 o   11.520   2.1270   9.4440   3.2060   13.590   2.7950 -4.148000 4.253000 
1 1 1   51    8   28 o   8.6000   2.1920   10.230   3.2090   6.9690   2.9870 3.263000 4.384000 
1 1 1   51    8   29 o   8.9060   2.2010   9.9800   3.1170   7.8320   3.1080 2.149000 4.402000 
1 1 1   51    8   30 o   13.960   1.9000   12.260   2.9400   15.670   2.4060 -3.414000 3.799000 
1 1 1   51    9    0 o   38.850   1.1130   38.850   1.1130   38.850   1.1130 0.000000 0.000000 
1 1 1   51    9    1 o   32.980   0.8977   34.140   1.2240   31.830   1.3140 2.317000 1.795000 
1 1 1   51    9    2 o   35.180   0.8296   35.030   1.1600   35.330   1.1860 -0.2916000 1.659000 
1 1 1   51    9    3 o   41.740   0.7363   42.020   1.0480   41.470   1.0350 0.5537000 1.473000 
1 1 1   51    9    4 o   16.950   1.7700   13.810   2.9490   20.080   1.9580 -6.270000 3.540000 
1 1 1   51    9    5 o   7.6340   2.1290   5.7200   2.6630   9.5480   3.3220 -3.829000 4.258000 
1 1 1   51    9    6 o   33.680   0.8747   33.220   1.2720   34.150   1.2010 -0.9312000 1.749000 
1 1 1   51    9    7 o   12.350   2.2040   14.050   2.8490   10.660   3.3630 3.391000 4.407000 
1 1 1   51    9    8 o   32.710   0.9154   34.010   1.3080   31.400   1.2810 2.605000 1.831000 
1 1 1   51    9    9 o   14.330   1.9730   15.090   2.5750   13.570   2.9900 1.522000 3.946000 
1 1 1   51    9   10 f   29.600   0.9868   28.960   1.4340   30.250   1.3560 -1.289000 1.974000 
1 1 1   51    9   11 o   15.650   2.0220   21.560   2.0810   9.7430   3.4680 11.81000 4.044000 
1 1 1   51    9   12 o   24.290   1.1680   24.010   1.7310   24.570   1.5680 -0.5595000 2.336000 
1 1 1   51    9   13 o   15.270   1.8860   16.120   2.5230   14.420   2.8040 1.697000 3.772000 
1 1 1   51    9   14 o   20.820   1.3470   20.880   1.8120   20.760   1.9940 0.1208000 2.695000 
1 1 1   51    9   15 o   35.110   0.9004   36.000   1.3440   34.220   1.1980 1.780000 1.801000 
1 1 1   51    9   16 o   7.7680   2.0580   10.220   3.2580   5.3180   2.5150 4.901000 4.115000 
1 1 1   51    9   17 o   40.730   0.7241   41.250   0.9881   40.220   1.0590 1.023000 1.448000 
1 1 1   51    9   18 o   32.130   0.9060   33.360   1.2340   30.900   1.3270 2.462000 1.812000 
1 1 1   51    9   19 o   7.5690   2.1700   8.3030   3.1950   6.8350   2.9360 1.468000 4.339000 
1 1 1   51    9   20 o   12.060   2.2920   12.440   2.9690   11.670   3.4920 0.7676000 4.584000 
1 1 1   51    9   21 o   10.060   2.2400   12.480   3.1450   7.6380   3.1900 4.837000 4.479000 
1 1 1   51    9   22 o   28.440   1.0400   27.910   1.5070   28.970   1.4330 -1.066000 2.079000 
1 1 1   51    9   23 o   20.940   1.4040   21.650   1.7730   20.230   2.1790 1.421000 2.809000 
1 1 1   51    9   24 o   20.220   1.3350   20.050   1.7940   20.380   1.9770 -0.3306000 2.670000 
1 1 1   51    9   25 o   15.210   1.9290   12.850   3.1370   17.560   2.2460 -4.715000 3.858000 
1 1 1   51    9   26 o   18.750   1.4750   15.030   2.4060   22.470   1.7060 -7.441000 2.949000 
1 1 1   51    9   27 o   18.710   1.4250   19.860   1.8760   17.570   2.1460 2.297000 2.850000 
1 1 1   51    9   28 o   17.860   1.6040   21.400   1.7190   14.330   2.7080 7.066000 3.207000 
1 1 1   51    9   29 o   20.380   1.3140   22.320   1.6410   18.440   2.0510 3.880000 2.627000 
1 1 1   51   10    0 o   48.550   0.9073   48.550   0.9073   48.550   0.9073 0.000000 0.000000 
1 1 1   51   10    1 o   11.120   2.3070   11.830   3.2550   10.400   3.2710 1.424000 4.615000 
1 1 1   51   10    2 o   20.890   1.3690   19.690   2.0490   22.100   1.8160 -2.411000 2.738000 
1 1 1   51   10    3 o   27.520   1.0420   27.290   1.4270   27.760   1.5180 -0.4726000 2.083000 
1 1 1   51   10    4 o   5.5680   1.8650   6.3850   2.9060   4.7520   2.3390 1.634000 3.731000 
1 1 1   51   10    5 o   9.6070   2.2100   7.1620   3.0860   12.050   3.1650 -4.889000 4.420000 
1 1 1   51   10    6 o   23.870   1.2240   24.220   1.6950   23.530   1.7670 0.6913000 2.449000 
1 1 1   51   10    7 o   10.060   2.3990   8.2130   3.3020   11.910   3.4810 -3.694000 4.798000 
1 1 1   51   10    8 o   31.960   0.9572   33.380   1.3130   30.540   1.3930 2.840000 1.914000 
1 1 1   51   10    9 o   6.5680   2.0660   5.5890   2.6590   7.5480   3.1620 -1.959000 4.131000 
1 1 1   51   10   10 o   14.410   2.2700   13.410   3.2100   15.400   3.2120 -1.996000 4.541000 
1 1 1   51   10   11 o   11.000   2.3360   11.030   3.3430   10.980   3.2640 0.4867000E-01 4.672000 
1 1 1   51   10   12 o   12.910   1.9430   17.920   2.2720   7.8950   3.1520 10.03000 3.885000 
1 1 1   51   10   13 o   16.180   1.7410   17.550   2.2480   14.820   2.6580 2.731000 3.481000 
1 1 1   51   10   14 o   14.350   1.9230   12.020   3.0680   16.680   2.3180 -4.665000 3.845000 
1 1 1   51   10   15 o   8.8260   1.9770   12.280   3.0180   5.3680   2.5560 6.917000 3.954000 
1 1 1   51   10   16 o   8.3100   2.2530   9.1800   3.2780   7.4400   3.0920 1.740000 4.506000 
1 1 1   51   10   17 o   24.930   1.1010   24.610   1.5990   25.250   1.5140 -0.6462000 2.202000 
1 1 1   51   10   18 o   19.500   1.3760   21.130   1.7680   17.860   2.1090 3.265000 2.752000 
1 1 1   51   10   19 o   6.7240   2.0790   6.7920   2.9440   6.6560   2.9380 0.1355000 4.159000 
1 1 1   51   10   20 o   32.700   1.1550   29.880   1.6030   35.520   1.6640 -5.632000 2.310000 
1 1 1   51   10   21 o   7.6940   2.2030   5.0440   2.4920   10.340   3.6330 -5.300000 4.406000 
1 1 1   51   10   22 o   36.320   0.8454   36.370   1.2490   36.280   1.1390 0.8921000E-01 1.691000 
1 1 1   51   10   23 o   18.810   1.5380   17.040   2.3150   20.590   2.0260 -3.550000 3.076000 
1 1 1   51   10   24 o   24.950   1.1160   24.450   1.5980   25.450   1.5580 -1.002000 2.232000 
1 1 1   51   10   25 o   16.990   1.5960   18.730   1.9490   15.250   2.5280 3.478000 3.192000 
1 1 1   51   10   26 o   15.630   1.6660   17.360   2.0660   13.900   2.6130 3.469000 3.331000 
1 1 1   51   10   27 o   13.330   1.9660   12.100   2.9160   14.560   2.6390 -2.460000 3.933000 
1 1 1   51   10   28 o   7.6810   2.0890   6.0220   2.7060   9.3400   3.1840 -3.317000 4.179000 
1 1 1   51   10   29 o   23.290   1.1270   23.320   1.5980   23.250   1.5880 0.7076000E-01 2.253000 
1 1 1   51   11    0 o   29.480   1.3060   29.480   1.3060   29.480   1.3060 0.000000 0.000000 
1 1 1   51   11    1 f   14.680   1.9010   15.150   2.5150   14.210   2.8510 0.9389000 3.802000 
1 1 1   51   11    2 o   19.320   1.5500   18.020   2.3250   20.610   2.0490 -2.593000 3.099000 
1 1 1   51   11    3 o   8.0360   2.2770   8.2880   3.2900   7.7840   3.1480 0.5042000 4.554000 
1 1 1   51   11    4 o   9.4710   2.2650   10.980   3.2710   7.9640   3.1350 3.014000 4.531000 
1 1 1   51   11    5 o   10.300   2.3410   10.780   3.3700   9.8200   3.2510 0.9589000 4.682000 
1 1 1   51   11    6 o   17.210   1.6270   16.590   2.3970   17.830   2.2020 -1.236000 3.255000 
1 1 1   51   11    7 o   8.2670   2.2840   7.0580   3.1380   9.4770   3.3200 -2.419000 4.568000 
1 1 1   51   11    8 o   26.950   1.0720   26.520   1.5720   27.380   1.4580 -0.8654000 2.145000 
1 1 1   51   11    9 o   8.7400   2.4420   8.9480   3.4430   8.5320   3.4650 0.4163000 4.885000 
1 1 1   51   11   10 o   12.880   2.1010   11.480   3.1700   14.270   2.7590 -2.785000 4.202000 
1 1 1   51   11   11 o   7.1460   2.0690   8.7820   3.2220   5.5090   2.5960 3.273000 4.138000 
1 1 1   51   11   12 o   12.930   2.1400   13.670   2.9950   12.200   3.0570 1.473000 4.280000 
1 1 1   51   11   13 o   29.000   0.9791   28.840   1.4210   29.150   1.3480 -0.3023000 1.958000 
1 1 1   51   11   14 o   23.110   1.2000   21.420   1.7690   24.810   1.6240 -3.381000 2.401000 
1 1 1   51   11   15 o   19.930   1.3670   18.000   2.0840   21.850   1.7690 -3.849000 2.734000 
1 1 1   51   11   16 o   13.020   2.0970   12.020   3.2000   14.020   2.7120 -2.004000 4.194000 
1 1 1   51   11   17 o   11.250   2.2100   12.430   3.0050   10.070   3.2400 2.367000 4.419000 
1 1 1   51   11   18 o   14.380   2.0880   13.020   2.9160   15.740   2.9900 -2.717000 4.177000 
1 1 1   51   11   19 o   18.450   1.9370   20.750   2.1740   16.140   3.2060 4.615000 3.874000 
1 1 1   51   11   20 o   22.980   1.3370   25.290   1.8090   20.660   1.9700 4.634000 2.675000 
1 1 1   51   11   21 o   15.060   2.0520   17.630   2.4330   12.480   3.3060 5.152000 4.104000 
1 1 1   51   11   22 o   23.380   1.2320   24.650   1.6910   22.110   1.7910 2.545000 2.463000 
1 1 1   51   11   23 o   14.120   2.0280   16.900   2.4010   11.330   3.2700 5.564000 4.057000 
1 1 1   51   11   24 o   34.400   0.8344   33.660   1.1850   35.130   1.1750 -1.473000 1.669000 
1 1 1   51   11   25 o   25.740   1.0250   25.830   1.4520   25.640   1.4480 0.1943000 2.051000 
1 1 1   51   11   26 o   6.5450   2.0220   5.7010   2.6380   7.3880   3.0650 -1.687000 4.043000 
1 1 1   51   11   27 o   6.6710   2.0420   6.2100   2.7690   7.1310   3.0030 -0.9212000 4.085000 
1 1 1   51   11   28 o   18.060   1.4650   19.270   1.8500   16.860   2.2730 2.411000 2.931000 
1 1 1   51   12    0 o   22.300   1.8290   22.300   1.8290   22.300   1.8290 0.000000 0.000000 
1 1 1   51   12    1 f   15.750   1.8260   14.090   2.8900   17.400   2.2340 -3.314000 3.652000 
1 1 1   51   12    2 o   20.340   1.3720   21.990   1.8190   18.690   2.0550 3.301000 2.744000 
1 1 1   51   12    3 o   28.320   1.0060   29.190   1.4000   27.450   1.4450 1.738000 2.012000 
1 1 1   51   12    4 o   28.920   1.0590   27.270   1.6930   30.570   1.2710 -3.300000 2.117000 
1 1 1   51   12    5 o   16.430   1.8800   14.280   3.0590   18.580   2.1850 -4.300000 3.759000 
1 1 1   51   12    6 o   22.000   1.4790   19.560   2.4040   24.440   1.7250 -4.881000 2.959000 
1 1 1   51   12    7 o   18.330   1.5900   17.790   2.2940   18.870   2.2020 -1.079000 3.180000 
1 1 1   51   12    8 o   9.0420   2.3390   10.320   3.4170   7.7640   3.1940 2.556000 4.677000 
1 1 1   51   12    9 o   14.920   1.9640   16.840   2.3460   13.000   3.1500 3.839000 3.928000 
1 1 1   51   12   10 o   18.650   1.5160   17.990   2.1410   19.310   2.1470 -1.318000 3.032000 
1 1 1   51   12   11 o   7.2740   2.1480   6.7650   2.9400   7.7830   3.1330 -1.018000 4.297000 
1 1 1   51   12   12 o   23.870   1.1300   25.220   1.5300   22.530   1.6640 2.688000 2.261000 
1 1 1   51   12   13 o   27.370   0.9990   25.770   1.4900   28.980   1.3310 -3.216000 1.998000 
1 1 1   51   12   14 o   32.010   0.8953   33.780   1.2230   30.240   1.3070 3.544000 1.791000 
1 1 1   51   12   15 o   17.890   1.5830   18.090   2.2230   17.700   2.2550 0.3880000 3.167000 
1 1 1   51   12   16 o   31.660   0.8806   31.750   1.2050   31.580   1.2840 0.1746000 1.761000 
1 1 1   51   12   17 o   12.090   2.1770   12.660   2.9540   11.520   3.2000 1.143000 4.355000 
1 1 1   51   12   18 o   23.750   1.2890   24.540   1.5790   22.950   2.0390 1.590000 2.578000 
1 1 1   51   12   19 o   14.410   1.7130   6.2690   2.9360   22.560   1.7640 -16.29000 3.426000 
1 1 1   51   12   20 o   7.5780   2.0680   5.2600   2.5930   9.8960   3.2230 -4.635000 4.137000 
1 1 1   51   12   21 o   16.220   1.7910   15.750   2.7470   16.700   2.2980 -0.9482000 3.582000 
1 1 1   51   12   22 o   9.3870   2.2140   7.7060   3.1390   11.070   3.1220 -3.361000 4.428000 
1 1 1   51   12   23 o   13.990   1.9470   14.030   2.7940   13.950   2.7130 0.7254000E-01 3.895000 
1 1 1   51   12   24 o   29.770   0.8757   30.350   1.1980   29.190   1.2780 1.163000 1.751000 
1 1 1   51   12   25 o   25.190   1.0300   24.900   1.4860   25.490   1.4260 -0.5845000 2.059000 
1 1 1   51   12   26 f   11.090   2.1200   12.890   2.8110   9.2900   3.1750 3.600000 4.240000 
1 1 1   51   12   27 o   11.360   2.1480   10.400   3.1200   12.330   2.9540 -1.933000 4.297000 
1 1 1   51   12   28 o   25.560   1.0480   25.810   1.4360   25.310   1.5260 0.5011000 2.096000 
1 1 1   51   13    0 o   23.750   1.8790   23.750   1.8790   23.750   1.8790 0.000000 0.000000 
1 1 1   51   13    1 o   17.190   1.6580   18.710   2.1320   15.670   2.5400 3.041000 3.316000 
1 1 1   51   13    2 o   28.070   0.9947   29.730   1.3190   26.400   1.4900 3.329000 1.989000 
1 1 1   51   13    3 o   23.750   1.3730   20.940   2.1260   26.570   1.7370 -5.633000 2.745000 
1 1 1   51   13    4 o   51.830   0.7490   54.010   1.0050   49.640   1.1110 4.364000 1.498000 
1 1 1   51   13    5 o   14.830   2.0290   10.960   3.2310   18.690   2.4540 -7.733000 4.057000 
1 1 1   51   13    6 f   16.780   1.8360   17.080   2.6650   16.490   2.5270 0.5963000 3.673000 
1 1 1   51   13    7 o   13.420   2.1270   12.910   3.1420   13.920   2.8670 -1.013000 4.253000 
1 1 1   51   13    8 f   15.230   1.9660   17.290   2.3780   13.180   3.1320 4.114000 3.932000 
1 1 1   51   13    9 o   20.180   1.4070   20.480   1.9260   19.880   2.0530 0.6037000 2.815000 
1 1 1   51   13   10 o   16.620   1.7530   16.450   2.3970   16.780   2.5580 -0.3275000 3.505000 
1 1 1   51   13   11 o   12.900   2.0980   15.140   2.6450   10.650   3.2570 4.490000 4.196000 
1 1 1   51   13   12 o   18.830   1.4590   17.380   2.1400   20.280   1.9840 -2.903000 2.919000 
1 1 1   51   13   13 o   20.450   1.3230   20.910   1.7650   19.980   1.9700 0.9328000 2.646000 
1 1 1   51   13   14 o   31.390   0.8727   30.160   1.2540   32.610   1.2140 -2.449000 1.745000 
1 1 1   51   13   15 o   8.6580   2.1310   10.710   3.1170   6.6100   2.9060 4.095000 4.261000 
1 1 1   51   13   16 o   32.250   0.9593   32.680   1.1900   31.820   1.5050 0.8597000 1.919000 
1 1 1   51   13   17 o   11.840   2.4070   11.340   3.5540   12.340   3.2470 -0.9972000 4.815000 
1 1 1   51   13   18 o   30.470   1.0240   32.640   1.5260   28.290   1.3660 4.352000 2.048000 
1 1 1   51   13   19 o   6.0250   1.9810   7.0730   3.1450   4.9780   2.4100 2.095000 3.963000 
1 1 1   51   13   20 o   12.380   2.2580   10.780   3.1140   13.990   3.2700 -3.210000 4.515000 
1 1 1   51   13   21 o   11.070   2.2340   11.320   3.1220   10.830   3.1970 0.4924000 4.469000 
1 1 1   51   13   22 o   13.020   2.0130   15.950   2.3750   10.080   3.2520 5.873000 4.026000 
1 1 1   51   13   23 o   15.920   1.6660   17.530   2.0980   14.310   2.5900 3.222000 3.333000 
1 1 1   51   13   24 o   14.350   1.8610   16.880   2.1010   11.820   3.0720 5.064000 3.722000 
1 1 1   51   13   25 o   14.040   1.8350   13.530   2.6760   14.550   2.5100 -1.028000 3.669000 
1 1 1   51   13   26 o   22.810   1.1020   24.290   1.5360   21.330   1.5810 2.954000 2.204000 
1 1 1   51   13   27 o   13.590   1.8890   12.990   2.8210   14.190   2.5130 -1.196000 3.778000 
1 1 1   51   14    0 o   10.590   3.8100   10.590   3.8100   10.590   3.8100 0.000000 0.000000 
1 1 1   51   14    1 o   11.390   2.2590   11.910   3.0880   10.870   3.2970 1.042000 4.517000 
1 1 1   51   14    2 o   5.2360   1.7790   4.8800   2.3770   5.5910   2.6470 -0.7105000 3.557000 
1 1 1   51   14    3 o   31.240   0.9058   30.520   1.3010   31.970   1.2610 -1.448000 1.812000 
1 1 1   51   14    4 o   65.510   0.5774   65.610   0.8182   65.410   0.8150 0.1968000 1.155000 
1 1 1   51   14    5 o   14.420   1.9360   17.030   2.3520   11.820   3.0750 5.209000 3.872000 
1 1 1   51   14    6 o   13.360   2.0640   14.160   2.8730   12.570   2.9650 1.594000 4.129000 
1 1 1   51   14    7 o   16.230   1.7500   18.430   2.2030   14.020   2.7190 4.416000 3.500000 
1 1 1   51   14    8 o   43.300   0.7011   41.800   1.0400   44.790   0.9408 -2.998000 1.402000 
1 1 1   51   14    9 o   9.1050   2.3200   9.6860   3.3170   8.5230   3.2430 1.163000 4.639000 
1 1 1   51   14   10 o   29.170   0.9555   29.180   1.3690   29.170   1.3330 0.4892000E-02 1.911000 
1 1 1   51   14   11 o   11.880   2.2050   13.740   2.9010   10.020   3.3210 3.721000 4.410000 
1 1 1   51   14   12 o   9.1350   2.2720   10.340   3.2320   7.9270   3.1940 2.416000 4.544000 
1 1 1   51   14   13 o   17.470   1.5930   16.650   2.3450   18.280   2.1570 -1.629000 3.186000 
1 1 1   51   14   14 o   12.420   2.1040   14.550   2.5150   10.290   3.3740 4.261000 4.208000 
1 1 1   51   14   15 o   6.4640   2.0410   5.5050   2.5810   7.4230   3.1620 -1.918000 4.082000 
1 1 1   51   14   16 o   10.650   2.2220   8.4200   3.2340   12.880   3.0490 -4.462000 4.445000 
1 1 1   51   14   17 o   20.630   1.4540   20.510   1.8360   20.750   2.2550 -0.2440000 2.908000 
1 1 1   51   14   18 o   15.570   2.2690   15.100   3.4810   16.050   2.9130 -0.9416000 4.539000 
1 1 1   51   14   19 o   7.7330   2.2640   7.8670   3.1760   7.5990   3.2260 0.2680000 4.528000 
1 1 1   51   14   20 o   16.570   1.8940   20.150   2.2190   12.990   3.0690 7.153000 3.787000 
1 1 1   51   14   21 o   8.7810   2.1770   10.470   3.1810   7.0940   2.9730 3.373000 4.354000 
1 1 1   51   14   22 o   11.250   1.9940   7.5990   3.1200   14.900   2.4840 -7.300000 3.988000 
1 1 1   51   14   23 o   19.930   1.2260   20.410   1.7080   19.440   1.7580 0.9663000 2.451000 
1 1 1   51   14   24 o   24.940   0.9914   24.780   1.4870   25.090   1.3120 -0.3099000 1.983000 
1 1 1   51   14   25 o   14.030   1.9240   11.800   2.9920   16.260   2.4210 -4.451000 3.849000 
1 1 1   51   14   26 o   8.5600   2.2170   6.9520   2.9460   10.170   3.3130 -3.217000 4.433000 
1 1 1   51   14   27 o   15.380   1.7360   15.640   2.3100   15.130   2.5910 0.5064000 3.471000 
1 1 1   51   15    0 o   6.8240   2.9200   6.8240   2.9200   6.8240   2.9200 0.000000 0.000000 
1 1 1   51   15    1 o   21.480   1.2800   21.780   1.7250   21.180   1.8920 0.5988000 2.560000 
1 1 1   51   15    2 f   23.700   1.2140   23.670   1.7090   23.740   1.7240 -0.6982000E-01 2.427000 
1 1 1   51   15    3 o   32.440   0.8887   32.590   1.2720   32.290   1.2410 0.2941000 1.777000 
1 1 1   51   15    4 o   47.450   0.6479   46.570   0.9366   48.330   0.8954 -1.754000 1.296000 
1 1 1   51   15    5 o   9.1000   2.2730   8.2290   3.2260   9.9720   3.2040 -1.743000 4.547000 
1 1 1   51   15    6 o   21.790   1.2210   21.210   1.8130   22.360   1.6370 -1.146000 2.443000 
1 1 1   51   15    7 o   14.710   1.8750   15.640   2.4940   13.770   2.8010 1.867000 3.751000 
1 1 1   51   15    8 o   42.970   0.6925   43.030   0.9943   42.910   0.9642 0.1184000 1.385000 
1 1 1   51   15    9 o   18.150   1.4900   18.640   2.0150   17.670   2.1950 0.9677000 2.980000 
1 1 1   51   15   10 o   16.810   1.6000   16.550   2.3670   17.070   2.1530 -0.5216000 3.200000 
1 1 1   51   15   11 o   9.2700   2.2300   7.6660   3.1460   10.870   3.1610 -3.209000 4.460000 
1 1 1   51   15   12 o   10.610   2.2190   12.330   3.1000   8.9020   3.1770 3.424000 4.439000 
1 1 1   51   15   13 o   17.980   1.5520   20.390   1.8520   15.570   2.4920 4.813000 3.105000 
1 1 1   51   15   14 o   4.7180   1.6360   4.9310   2.3850   4.5040   2.2400 0.4275000 3.272000 
1 1 1   51   15   15 o   8.5840   2.3790   9.0680   3.5240   8.1000   3.1960 0.9674000 4.758000 
1 1 1   51   15   16 o   9.5760   2.2650   8.5170   3.2390   10.630   3.1670 -2.118000 4.530000 
1 1 1   51   15   17 o   8.9950   2.1930   12.270   3.4640   5.7230   2.6900 6.545000 4.386000 
1 1 1   51   15   18 o   11.240   2.3300   12.610   3.1390   9.8750   3.4440 2.740000 4.660000 
1 1 1   51   15   19 o   5.2880   1.7600   5.3630   2.5210   5.2130   2.4580 0.1494000 3.521000 
1 1 1   51   15   20 o   19.550   1.3310   22.710   1.7040   16.390   2.0440 6.325000 2.661000 
1 1 1   51   15   21 o   15.760   1.7390   14.410   2.6490   17.100   2.2550 -2.695000 3.479000 
1 1 1   51   15   22 o   13.210   2.0390   14.980   2.5960   11.440   3.1450 3.540000 4.078000 
1 1 1   51   15   23 o   16.650   1.6250   17.980   1.9430   15.320   2.6060 2.656000 3.251000 
1 1 1   51   15   24 o   20.530   1.2800   19.580   1.8260   21.480   1.7930 -1.893000 2.559000 
1 1 1   51   15   25 o   22.030   1.1960   20.900   1.7330   23.170   1.6500 -2.269000 2.392000 
1 1 1   51   15   26 o   6.8010   2.0400   7.9340   3.0900   5.6680   2.6630 2.266000 4.080000 
1 1 1   51   16    0 o   8.3240   3.2000   8.3240   3.2000   8.3240   3.2000 0.000000 0.000000 
1 1 1   51   16    1 o   18.940   1.4580   18.990   2.0230   18.890   2.1010 0.9734000E-01 2.916000 
1 1 1   51   16    2 o   23.870   1.1500   24.490   1.5800   23.250   1.6710 1.248000 2.300000 
1 1 1   51   16    3 o   16.580   1.6790   17.290   2.3770   15.870   2.3710 1.423000 3.357000 
1 1 1   51   16    4 o   42.770   0.6854   42.950   0.9812   42.590   0.9571 0.3579000 1.371000 
1 1 1   51   16    5 o   23.050   1.2030   23.850   1.6440   22.240   1.7560 1.611000 2.406000 
1 1 1   51   16    6 o   7.7230   2.1980   8.2910   3.2110   7.1550   3.0020 1.136000 4.396000 
1 1 1   51   16    7 o   8.1050   2.2300   7.1610   3.0050   9.0490   3.2950 -1.887000 4.460000 
1 1 1   51   16    8 o   38.150   0.7904   39.180   1.0910   37.120   1.1440 2.063000 1.581000 
1 1 1   51   16    9 o   31.980   0.8801   31.710   1.2230   32.250   1.2660 -0.5354000 1.760000 
1 1 1   51   16   10 o   16.730   1.6550   16.230   2.5030   17.240   2.1660 -1.005000 3.310000 
1 1 1   51   16   11 o   25.430   1.0870   25.830   1.5390   25.020   1.5360 0.8120000 2.174000 
1 1 1   51   16   12 o   18.970   1.4010   19.730   1.9460   18.210   2.0170 1.521000 2.802000 
1 1 1   51   16   13 o   12.100   1.9920   17.620   2.8030   6.5750   2.8320 11.04000 3.985000 
1 1 1   51   16   14 o   11.760   2.3640   14.590   3.2750   8.9380   3.4110 5.650000 4.729000 
1 1 1   51   16   15 o   10.160   2.2590   11.460   3.1030   8.8690   3.2840 2.587000 4.518000 
1 1 1   51   16   16 o   8.2050   2.3320   9.6630   3.5740   6.7470   2.9950 2.917000 4.664000 
1 1 1   51   16   17 o   9.4990   2.4490   7.2300   3.1720   11.770   3.7310 -4.539000 4.897000 
1 1 1   51   16   18 o   17.620   1.5780   18.020   1.9890   17.220   2.4500 0.8033000 3.156000 
1 1 1   51   16   19 f   5.6350   1.8500   5.8540   2.6510   5.4170   2.5810 0.4372000 3.700000 
1 1 1   51   16   20 o   25.770   1.0310   25.940   1.4300   25.610   1.4860 0.3300000 2.062000 
1 1 1   51   16   21 o   15.610   1.7050   15.820   2.3510   15.400   2.4680 0.4217000 3.409000 
1 1 1   51   16   22 o   16.440   1.5970   13.680   2.5510   19.200   1.9230 -5.524000 3.195000 
1 1 1   51   16   23 o   10.090   2.0870   7.5460   2.9430   12.630   2.9590 -5.081000 4.174000 
1 1 1   51   16   24 o   6.6040   2.0260   5.2500   2.5490   7.9590   3.1500 -2.709000 4.052000 
1 1 1   51   16   25 o   20.660   1.4290   21.360   2.0920   19.960   1.9470 1.399000 2.858000 
1 1 1   51   17    0 o   4.6410   2.2860   4.6410   2.2860   4.6410   2.2860 0.000000 0.000000 
1 1 1   51   17    1 o   23.690   1.1590   22.920   1.7020   24.470   1.5720 -1.546000 2.318000 
1 1 1   51   17    2 o   19.100   1.4160   19.890   1.9320   18.300   2.0710 1.589000 2.832000 
1 1 1   51   17    3 o   12.290   2.1670   10.890   3.2970   13.680   2.8140 -2.789000 4.334000 
1 1 1   51   17    4 o   37.560   0.7556   37.110   1.0940   38.000   1.0420 -0.8857000 1.511000 
1 1 1   51   17    5 o   6.6870   2.0460   5.9910   2.7160   7.3830   3.0620 -1.392000 4.093000 
1 1 1   51   17    6 o   9.8160   2.2490   10.370   3.2650   9.2630   3.0930 1.106000 4.498000 
1 1 1   51   17    7 o   12.630   2.0330   13.670   2.7140   11.590   3.0280 2.078000 4.066000 
1 1 1   51   17    8 o   20.610   1.4590   22.860   1.7260   18.350   2.3520 4.504000 2.918000 
1 1 1   51   17    9 o   20.610   1.3680   20.410   1.8300   20.800   2.0350 -0.3971000 2.737000 
1 1 1   51   17   10 o   25.130   1.1580   25.700   1.5700   24.570   1.7040 1.133000 2.317000 
1 1 1   51   17   11 o   26.420   1.0820   26.670   1.4380   26.160   1.6170 0.5060000 2.165000 
1 1 1   51   17   12 o   28.760   1.0520   30.160   1.5510   27.360   1.4220 2.805000 2.105000 
1 1 1   51   17   13 o   22.600   1.5000   22.480   2.1060   22.720   2.1370 -0.2482000 3.000000 
1 1 1   51   17   14 o   6.0250   2.8490   6.0250   2.8490  ?   ?       ?      ? 
1 1 1   51   17   15 o   9.4060   2.3360   10.310   3.2370   8.4980   3.3700 1.815000 4.673000 
1 1 1   51   17   16 o   26.900   1.5070   33.820   1.6830   19.970   2.5010 13.86000 3.015000 
1 1 1   51   17   17 o   4.7200   1.6520   4.7040   2.3330   4.7350   2.3410 -0.3090000E-01 3.305000 
1 1 1   51   17   18 o   13.070   2.1580   9.9010   3.4300   16.240   2.6210 -6.338000 4.317000 
1 1 1   51   17   19 o   9.4350   2.2960   8.3530   3.3160   10.520   3.1770 -2.164000 4.592000 
1 1 1   51   17   20 o   13.770   2.1120   16.580   2.8620   10.960   3.1050 5.617000 4.223000 
1 1 1   51   17   21 o   16.960   1.6400   18.520   2.1420   15.400   2.4840 3.122000 3.280000 
1 1 1   51   17   22 o   8.9320   2.2780   9.3630   3.2890   8.5020   3.1540 0.8609000 4.557000 
1 1 1   51   17   23 o   7.4090   2.1550   8.1860   3.1570   6.6330   2.9330 1.552000 4.310000 
1 1 1   51   17   24 o   16.820   1.6650   14.980   2.6070   18.660   2.0720 -3.678000 3.330000 
1 1 1   51   17   25 o   12.480   4.6660   12.480   4.6660  ?   ?       ?      ? 
1 1 1   51   18    0 o   5.6710   2.6680   5.6710   2.6680   5.6710   2.6680 0.000000 0.000000 
1 1 1   51   18    1 o   20.270   1.4450   21.000   2.0320   19.530   2.0560 1.473000 2.891000 
1 1 1   51   18    2 o   23.340   1.2450   23.240   1.8350   23.450   1.6820 -0.2056000 2.489000 
1 1 1   51   18    3 o   31.010   0.9650   30.570   1.3800   31.460   1.3490 -0.8859000 1.930000 
1 1 1   51   18    4 o   29.270   0.9779   28.900   1.4010   29.640   1.3650 -0.7402000 1.956000 
1 1 1   51   18    5 o   8.6280   2.2830   8.1880   3.1690   9.0680   3.2880 -0.8803000 4.567000 
1 1 1   51   18    6 o   22.730   1.2440   23.640   1.6580   21.830   1.8540 1.813000 2.487000 
1 1 1   51   18    7 o   33.040   0.8840   31.740   1.2640   34.330   1.2360 -2.588000 1.768000 
1 1 1   51   18    9 o   8.2260   2.2820   6.2670   2.9010   10.180   3.5240 -3.917000 4.565000 
1 1 1   51   18   10 o   25.000   1.5760   28.700   2.2760   21.310   2.1810 7.385000 3.152000 
1 1 1   51   18   11 f   40.630   0.9441   40.760   1.3950   40.510   1.2730 0.2486000 1.888000 
1 1 1   51   18   12 o   11.160   2.2990   12.730   3.2180   9.5910   3.2840 3.140000 4.598000 
1 1 1   51   18   13 o   16.670   2.1420   20.700   2.5510   12.640   3.4420 8.064000 4.284000 
1 1 1   51   18   14 o   18.330   1.5860   17.190   2.3560   19.480   2.1230 -2.289000 3.172000 
1 1 1   51   18   15 o   6.6810   2.0770   6.1980   2.8240   7.1650   3.0470 -0.9664000 4.154000 
1 1 1   51   18   16 o   9.4090   2.1380   6.5600   2.8860   12.260   3.1560 -5.697000 4.276000 
1 1 1   51   18   17 o   18.600   1.4430   19.500   1.9150   17.690   2.1600 1.804000 2.887000 
1 1 1   51   18   18 o   17.830   1.6470   14.530   2.7140   21.130   1.8670 -6.599000 3.294000 
1 1 1   51   18   19 o   7.8600   2.1140   9.9090   3.2550   5.8120   2.6990 4.098000 4.229000 
1 1 1   51   18   20 o   7.5410   2.1510   6.5990   2.9280   8.4830   3.1530 -1.884000 4.303000 
1 1 1   51   18   21 f   24.600   1.1330   25.320   1.5540   23.870   1.6480 1.445000 2.265000 
1 1 1   51   18   22 o   7.9960   2.2170   7.6960   3.0880   8.2960   3.1830 -0.6005000 4.435000 
1 1 1   51   18   23 o   11.930   2.2070   12.570   2.9480   11.290   3.2860 1.285000 4.415000 
1 1 1   51   18   24 o   14.630   2.9340   14.630   2.9340  ?   ?       ?      ? 
1 1 1   51   19    0 o   8.7170   3.3310   8.7170   3.3310   8.7170   3.3310 0.000000 0.000000 
1 1 1   51   19    1 o   16.550   1.9120   18.660   2.4720   14.440   2.9180 4.219000 3.825000 
1 1 1   51   19    2 o   14.580   1.9920   17.870   2.2790   11.300   3.2670 6.570000 3.984000 
1 1 1   51   19    3 o   13.390   2.1490   15.090   2.8870   11.690   3.1830 3.395000 4.297000 
1 1 1   51   19    4 o   39.630   0.8177   38.680   1.0750   40.580   1.2330 -1.906000 1.635000 
1 1 1   51   19    5 o   5.0450   1.7320   4.7430   2.3400   5.3470   2.5540 -0.6035000 3.464000 
1 1 1   51   19    6 o   31.270   1.0420   31.940   1.5920   30.590   1.3460 1.347000 2.085000 
1 1 1   51   19    7 o   16.730   2.2010   21.900   2.1380   11.570   3.8480 10.33000 4.402000 
1 1 1   51   19    8 o   46.760   0.9892   41.410   1.6230   52.120   1.1310 -10.71000 1.978000 
1 1 1   51   19    9 o   28.170   1.1220   28.940   1.5200   27.390   1.6490 1.552000 2.243000 
1 1 1   51   19   10 o   10.820   2.6240   10.420   4.0870   11.220   3.2920 -0.7984000 5.248000 
1 1 1   51   19   11 o   6.6080   2.1250   7.9820   3.4220   5.2350   2.5190 2.747000 4.249000 
1 1 1   51   19   12 o   8.9540   2.2950   10.130   3.2500   7.7770   3.2410 2.354000 4.590000 
1 1 1   51   19   13 o   11.570   2.2230   10.460   3.2280   12.670   3.0590 -2.210000 4.447000 
1 1 1   51   19   14 o   11.810   2.1280   10.610   3.0880   13.010   2.9290 -2.406000 4.256000 
1 1 1   51   19   15 o   20.150   1.3490   19.630   1.8820   20.660   1.9340 -1.030000 2.698000 
1 1 1   51   19   16 o   8.1940   2.2620   8.4430   3.2170   7.9440   3.1810 0.4982000 4.524000 
1 1 1   51   19   17 o   20.810   1.2880   22.040   1.7160   19.580   1.9210 2.456000 2.576000 
1 1 1   51   19   18 o   6.6110   2.0140   7.4190   3.0030   5.8020   2.6850 1.617000 4.029000 
1 1 1   51   19   19 o   18.530   1.4900   18.680   2.0160   18.380   2.1940 0.2958000 2.980000 
1 1 1   51   19   20 o   7.9900   2.2310   7.8670   3.1670   8.1120   3.1440 -0.2448000 4.462000 
1 1 1   51   19   21 o   20.960   1.2610   20.690   1.8050   21.220   1.7620 -0.5289000 2.522000 
1 1 1   51   19   22 o   8.6680   2.2950   8.9170   3.2780   8.4190   3.2110 0.4974000 4.589000 
1 1 1   51   19   23 o   16.020   2.3440   11.800   3.7090   20.230   2.8670 -8.433000 4.688000 
1 1 1   51   20    0 o   16.330   2.5230   16.330   2.5230   16.330   2.5230 0.000000 0.000000 
1 1 1   51   20    1 o   25.060   1.1850   24.050   1.7640   26.070   1.5820 -2.013000 2.370000 
1 1 1   51   20    2 o   26.620   1.5070   21.520   2.3570   31.720   1.8780 -10.20000 3.013000 
1 1 1   51   20    3 o   23.110   2.2420   11.120   4.1680   35.100   1.6550 -23.97000 4.485000 
1 1 1   51   20    4 o   27.530   1.5660   28.480   2.2090   26.570   2.2200 1.913000 3.132000 
1 1 1   51   20    5 o   15.130   2.7790   14.440   3.9240   15.820   3.9360 -1.383000 5.558000 
1 1 1   51   20    6 o   40.320   0.9873   42.420   1.5370   38.230   1.2400 4.183000 1.975000 
1 1 1   51   20    7 o   13.550   3.6480  ?   ?    13.550   3.6480      ?      ? 
1 1 1   51   20    8 o   11.780   2.3430   14.860   3.2080   8.7010   3.4150 6.161000 4.686000 
1 1 1   51   20    9 o   27.430   1.0790   27.300   1.5750   27.550   1.4750 -0.2530000 2.158000 
1 1 1   51   20   10 o   12.560   2.1640   13.140   3.0260   11.990   3.0930 1.155000 4.327000 
1 1 1   51   20   11 o   11.280   2.3980   10.230   3.4520   12.330   3.3310 -2.092000 4.797000 
1 1 1   51   20   12 o   12.650   2.1170   11.410   3.2670   13.900   2.6940 -2.493000 4.234000 
1 1 1   51   20   13 o   10.050   2.3120   10.510   3.1760   9.5840   3.3610 0.9311000 4.624000 
1 1 1   51   20   14 o   36.240   0.7689   36.130   1.0470   36.340   1.1270 -0.2102000 1.538000 
1 1 1   51   20   15 o   21.530   1.1940   22.310   1.6630   20.740   1.7140 1.572000 2.388000 
1 1 1   51   20   16 o   25.410   1.0490   25.670   1.4690   25.140   1.4980 0.5319000 2.098000 
1 1 1   51   20   17 o   8.5120   2.2360   7.7000   3.0760   9.3230   3.2460 -1.623000 4.472000 
1 1 1   51   20   18 o   10.590   2.0820   7.6390   3.0180   13.540   2.8700 -5.901000 4.165000 
1 1 1   51   20   19 o   18.790   1.4080   18.340   2.0800   19.240   1.8980 -0.9042000 2.816000 
1 1 1   51   20   20 o   16.030   1.8170   13.370   3.0510   18.690   1.9720 -5.327000 3.633000 
1 1 1   51   20   21 o   14.040   1.9670   13.970   2.7990   14.100   2.7640 -0.1333000 3.934000 
1 1 1   51   20   22 o   25.800   3.0880   25.800   3.0880  ?   ?       ?      ? 
1 1 1   51   21    1 o   15.130   2.3620   9.2060   3.7340   21.060   2.8930 -11.85000 4.724000 
1 1 1   51   21    2 o   19.850   2.2350   12.380   4.1820   27.310   1.5770 -14.92000 4.469000 
1 1 1   51   21    5 o   6.3520   2.0490   5.9510   2.8470   6.7540   2.9470 -0.8032000 4.097000 
1 1 1   51   21    6 o   31.250   1.1600   29.380   1.6910   33.120   1.5880 -3.739000 2.320000 
1 1 1   51   21    7 o   19.450   2.0790   25.530   1.9280   13.360   3.6840 12.17000 4.158000 
1 1 1   51   21    8 o   13.870   2.3470   14.640   3.1350   13.110   3.4930 1.532000 4.693000 
1 1 1   51   21    9 o   17.310   1.6380   16.210   2.5950   18.420   1.9990 -2.213000 3.275000 
1 1 1   51   21   10 o   6.1280   1.9500   6.5870   2.9010   5.6690   2.6080 0.9173000 3.901000 
1 1 1   51   21   11 o   8.1230   2.2110   9.2990   3.3280   6.9480   2.9130 2.350000 4.423000 
1 1 1   51   21   12 o   10.630   2.1470   8.8620   3.1940   12.400   2.8710 -3.534000 4.295000 
1 1 1   51   21   13 o   20.430   1.3780   20.110   2.1000   20.760   1.7840 -0.6534000 2.755000 
1 1 1   51   21   14 o   29.730   0.9235   30.660   1.2820   28.800   1.3290 1.861000 1.847000 
1 1 1   51   21   15 o   7.5340   2.1430   8.2050   3.1330   6.8640   2.9250 1.342000 4.286000 
1 1 1   51   21   16 o   22.890   1.1850   24.720   1.5720   21.060   1.7740 3.658000 2.371000 
1 1 1   51   21   17 o   12.750   2.0370   11.580   3.0290   13.910   2.7240 -2.324000 4.074000 
1 1 1   51   21   18 o   26.730   0.9905   26.520   1.3580   26.950   1.4420 -0.4274000 1.981000 
1 1 1   51   21   19 o   10.980   2.1120   13.490   2.8170   8.4700   3.1480 5.017000 4.224000 
1 1 1   51   21   20 o   30.200   0.9033   28.780   1.3320   31.620   1.2210 -2.843000 1.807000 
1 1 1   51   22    0 o   43.350   1.3780   43.350   1.3780   43.350   1.3780 0.000000 0.000000 
1 1 1   51   22    1 o   17.580   2.2200   16.970   3.5420   18.180   2.6790 -1.216000 4.441000 
1 1 1   51   22    2 o   28.240   1.2050   29.860   1.6220   26.620   1.7810 3.240000 2.409000 
1 1 1   51   22    3 o   34.460   0.9992   34.210   1.3960   34.710   1.4300 -0.4952000 1.998000 
1 1 1   51   22    4 o   8.0760   2.2970   8.0650   3.2210   8.0870   3.2750 -0.2211000E-01 4.593000 
1 1 1   51   22    5 o   7.1920   2.1690   7.8960   3.2340   6.4880   2.8920 1.408000 4.338000 
1 1 1   51   22    7 o   6.4000   2.0490   6.6270   2.9650   6.1720   2.8300 0.4550000 4.099000 
1 1 1   51   22    8 o   28.160   1.0170   29.020   1.4490   27.300   1.4280 1.720000 2.035000 
1 1 1   51   22    9 o   8.7310   2.3120   8.2700   3.2370   9.1920   3.3020 -0.9221000 4.624000 
1 1 1   51   22   10 o   16.260   1.6810   16.630   2.4220   15.890   2.3330 0.7310000 3.362000 
1 1 1   51   22   11 o   6.0400   1.9380   6.8250   2.9550   5.2550   2.5090 1.570000 3.876000 
1 1 1   51   22   12 o   5.9690   1.9180   5.8430   2.6940   6.0940   2.7300 -0.2513000 3.835000 
1 1 1   51   22   13 o   9.5460   1.9100   5.7220   2.6550   13.370   2.7470 -7.648000 3.820000 
1 1 1   51   22   14 o   5.6500   1.8570   5.1120   2.4590   6.1880   2.7830 -1.075000 3.713000 
1 1 1   51   22   15 o   10.390   2.2070   10.580   3.2090   10.200   3.0300 0.3821000 4.413000 
1 1 1   51   22   16 o   20.240   1.3230   19.880   1.9000   20.600   1.8420 -0.7175000 2.646000 
1 1 1   51   22   17 o   10.830   2.2220   11.700   2.9910   9.9590   3.2880 1.739000 4.445000 
1 1 1   51   22   18 o   15.370   1.7470   15.110   2.4810   15.630   2.4610 -0.5224000 3.494000 
1 1 1   51   22   19 o   11.350   2.1350   10.170   3.1660   12.530   2.8640 -2.360000 4.269000 
1 1 1   51   23    0 o   22.990   1.6960   22.990   1.6960   22.990   1.6960 0.000000 0.000000 
1 1 1   51   23    1 o   12.780   2.1480   10.550   3.4120   15.020   2.6110 -4.465000 4.296000 
1 1 1   51   23    2 o   25.630   1.1020   25.440   1.6170   25.810   1.4980 -0.3692000 2.205000 
1 1 1   51   23    3 o   28.820   0.9828   28.270   1.3690   29.380   1.4110 -1.110000 1.966000 
1 1 1   51   23    4 o   7.7720   2.1700   9.0820   3.2430   6.4620   2.8830 2.620000 4.339000 
1 1 1   51   23    5 o   10.940   2.2430   11.880   3.0900   9.9970   3.2530 1.886000 4.487000 
1 1 1   51   23    6 o   9.7400   2.2970   10.270   3.2140   9.2090   3.2820 1.063000 4.594000 
1 1 1   51   23    7 o   13.130   2.0370   14.300   2.7230   11.950   3.0300 2.351000 4.074000 
1 1 1   51   23    8 o   27.730   0.9975   27.260   1.3980   28.210   1.4240 -0.9436000 1.995000 
1 1 1   51   23    9 o   15.490   1.7070   15.440   2.4410   15.530   2.3880 -0.8429000E-01 3.415000 
1 1 1   51   23   10 o   12.510   1.9870   8.6210   3.1750   16.410   2.3910 -7.786000 3.974000 
1 1 1   51   23   11 o   10.670   2.1580   12.430   2.9740   8.9160   3.1290 3.517000 4.316000 
1 1 1   51   23   12 o   7.1030   2.0750   5.5830   2.6090   8.6230   3.2280 -3.040000 4.150000 
1 1 1   51   23   13 o   7.2100   1.9970   9.3950   3.1880   5.0250   2.4060 4.370000 3.994000 
1 1 1   51   23   14 o   14.140   1.9030   16.150   2.4740   12.130   2.8930 4.021000 3.806000 
1 1 1   51   23   15 o   16.020   1.6530   16.500   2.2410   15.540   2.4300 0.9580000 3.306000 
1 1 1   51   23   16 o   14.510   1.7760   12.960   2.7070   16.070   2.2990 -3.114000 3.551000 
1 1 1   51   23   17 o   13.770   2.0240   14.690   2.8910   12.840   2.8340 1.855000 4.048000 
1 1 1   51   24    0 o   28.740   1.3590   28.740   1.3590   28.740   1.3590 0.000000 0.000000 
1 1 1   51   24    1 o   24.270   1.1730   25.090   1.4940   23.460   1.8090 1.625000 2.346000 
1 1 1   51   24    2 o   22.630   1.2190   21.380   1.8190   23.890   1.6230 -2.509000 2.438000 
1 1 1   51   24    3 o   25.810   1.0800   25.160   1.6050   26.460   1.4460 -1.296000 2.161000 
1 1 1   51   24    4 o   22.320   1.2390   21.410   1.8560   23.230   1.6430 -1.826000 2.478000 
1 1 1   51   24    5 o   7.2950   2.1630   7.3480   3.0920   7.2420   3.0240 0.1062000 4.325000 
1 1 1   51   24    6 o   14.120   1.9040   13.730   2.8590   14.510   2.5150 -0.7751000 3.807000 
1 1 1   51   24    7 o   17.090   1.6210   16.040   2.4320   18.140   2.1430 -2.100000 3.241000 
1 1 1   51   24    8 o   28.670   0.9908   28.720   1.4460   28.620   1.3550 0.1097000 1.982000 
1 1 1   51   24    9 o   11.150   2.0910   14.030   2.7320   8.2740   3.1670 5.751000 4.183000 
1 1 1   51   24   10 o   7.5320   2.1740   6.8660   3.0080   8.1970   3.1400 -1.331000 4.348000 
1 1 1   51   24   11 o   8.0120   2.2180   9.2660   3.3600   6.7580   2.8970 2.508000 4.437000 
1 1 1   51   24   12 o   10.310   2.3190   9.9820   3.4630   10.640   3.0850 -0.6562000 4.638000 
1 1 1   51   24   13 o   14.840   1.9320   13.490   3.1550   16.200   2.2300 -2.715000 3.863000 
1 1 1   51   24   14 o   10.160   2.2690   9.8910   3.3230   10.440   3.0920 -0.5459000 4.539000 
1 1 1   51   24   15 f   14.360   2.0130   15.850   2.7910   12.880   2.9000 2.967000 4.025000 
1 1 1   51   24   16 o   10.930   3.3580  ?   ?    10.930   3.3580      ?      ? 
1 1 1   51   25    0 o   46.140   0.9526   46.140   0.9526   46.140   0.9526 0.000000 0.000000 
1 1 1   51   25    1 o   19.420   1.6680   17.940   2.7850   20.900   1.8370 -2.958000 3.336000 
1 1 1   51   25    2 o   10.280   2.5310   8.7790   3.6530   11.780   3.5040 -3.003000 5.062000 
1 1 1   51   25    3 o   22.450   1.5820   23.950   2.2060   20.950   2.2670 2.995000 3.164000 
1 1 1   51   25    4 o   18.740   1.9780   16.800   3.2140   20.680   2.3070 -3.880000 3.956000 
1 1 1   51   25    5 o   8.7460   2.5330   9.0580   3.7530   8.4340   3.4020 0.6244000 5.066000 
1 1 1   51   25    6 o   13.860   2.4050   11.560   3.8700   16.170   2.8550 -4.603000 4.809000 
1 1 1   51   25    7 o   12.500   2.5900   11.600   4.0140   13.390   3.2740 -1.791000 5.180000 
1 1 1   51   25    8 o   11.140   2.6170   11.170   3.8980   11.120   3.4930 0.4915000E-01 5.234000 
1 1 1   51   25    9 o   14.070   2.4580   12.510   3.9770   15.620   2.8910 -3.107000 4.917000 
1 1 1   51   25   10 o   15.240   2.6750   17.600   4.2060   12.880   3.3070 4.717000 5.350000 
1 1 1   51   25   11 o   9.4710   2.7660   10.360   4.4000   8.5830   3.3520 1.776000 5.532000 
1 1 1   51   25   12 o   11.240   2.7900   13.970   4.4420   8.5090   3.3770 5.463000 5.580000 
1 1 1   51   25   13 f   14.760   2.4420   9.8570   4.3010   19.670   2.3130 -9.814000 4.883000 
1 1 1   51   25   14 o   7.6550   3.5730  ?   ?    7.6550   3.5730      ?      ? 
1 1 1   51   26    0 o   38.090   1.5330   38.090   1.5330   38.090   1.5330 0.000000 0.000000 
1 1 1   51   26    1 o   10.770   2.7570   11.350   3.9040   10.180   3.8940 1.164000 5.514000 
1 1 1   51   26    2 o   10.680   2.7230   9.6160   3.8040   11.750   3.8970 -2.130000 5.445000 
1 1 1   51   26    3 o   20.720   2.6150   19.920   4.5450   21.520   2.5850 -1.595000 5.229000 
1 1 1   51   26    4 o   21.140   2.6160   19.450   4.1380   22.820   3.2030 -3.373000 5.233000 
1 1 1   51   26    5 o   10.890   4.4080  ?   ?    10.890   4.4080      ?      ? 
1 1 1   51   26    6 o   16.640   4.2630  ?   ?    16.640   4.2630      ?      ? 
1 1 1   51   26    7 o   6.9100   3.3020  ?   ?    6.9100   3.3020      ?      ? 
1 1 1   51   26    8 o   16.600   4.2360  ?   ?    16.600   4.2360      ?      ? 
1 1 1   51   26    9 o   24.770   2.8090  ?   ?    24.770   2.8090      ?      ? 
1 1 1   51   26   10 o   22.640   3.3310  ?   ?    22.640   3.3310      ?      ? 
1 1 1   51   26   11 f   18.030   3.5910  ?   ?    18.030   3.5910      ?      ? 
1 1 1   52    0    0 o   53.890   1.2320   53.890   1.2320   53.890   1.2320 0.000000 0.000000 
1 1 1   52    0    1 o   52.260   1.0660   52.260   1.0660   52.260   1.0660 0.000000 0.000000 
1 1 1   52    0    2 o   57.900   0.8638   57.900   0.8638   57.900   0.8638 0.000000 0.000000 
1 1 1   52    0    3 o   51.990   0.9181   51.990   0.9181   51.990   0.9181 0.000000 0.000000 
1 1 1   52    0    4 o   22.860   1.7880   22.860   1.7880   22.860   1.7880 0.000000 0.000000 
1 1 1   52    0    5 o   15.580   2.6490   15.580   2.6490   15.580   2.6490 0.000000 0.000000 
1 1 1   52    0    6 o   7.3800   3.1190   7.3800   3.1190   7.3800   3.1190 0.000000 0.000000 
1 1 1   52    0    7 o   25.630   1.6330   25.630   1.6330   25.630   1.6330 0.000000 0.000000 
1 1 1   52    0    8 o   19.550   3.1610   19.550   3.1610   19.550   3.1610 0.000000 0.000000 
1 1 1   52    0    9 o   19.450   2.0890   19.450   2.0890   19.450   2.0890 0.000000 0.000000 
1 1 1   52    0   10 o   16.480   3.0370   16.480   3.0370   16.480   3.0370 0.000000 0.000000 
1 1 1   52    0   11 o   5.0830   2.4590   5.0830   2.4590   5.0830   2.4590 0.000000 0.000000 
1 1 1   52    0   12 o   26.230   1.7280   26.230   1.7280   26.230   1.7280 0.000000 0.000000 
1 1 1   52    0   13 o   5.9780   2.7680   5.9780   2.7680   5.9780   2.7680 0.000000 0.000000 
1 1 1   52    0   14 o   28.130   1.3900   28.130   1.3900   28.130   1.3900 0.000000 0.000000 
1 1 1   52    0   15 o   35.570   1.1700   35.570   1.1700   35.570   1.1700 0.000000 0.000000 
1 1 1   52    0   16 o   30.570   1.3040   30.570   1.3040   30.570   1.3040 0.000000 0.000000 
1 1 1   52    0   17 o   20.250   1.9620   20.250   1.9620   20.250   1.9620 0.000000 0.000000 
1 1 1   52    0   18 o   43.120   1.0300   43.120   1.0300   43.120   1.0300 0.000000 0.000000 
1 1 1   52    0   19 o   4.3900   2.1810   4.3900   2.1810   4.3900   2.1810 0.000000 0.000000 
1 1 1   52    0   20 o   39.630   1.3150   39.630   1.3150   39.630   1.3150 0.000000 0.000000 
1 1 1   52    0   21 o   17.610   2.5810   17.610   2.5810   17.610   2.5810 0.000000 0.000000 
1 1 1   52    0   22 f   51.610   0.9633   51.610   0.9633   51.610   0.9633 0.000000 0.000000 
1 1 1   52    0   23 o   5.7120   2.6630   5.7120   2.6630   5.7120   2.6630 0.000000 0.000000 
1 1 1   52    0   24 o   30.540   1.2660   30.540   1.2660   30.540   1.2660 0.000000 0.000000 
1 1 1   52    0   25 o   6.9260   2.9370   6.9260   2.9370   6.9260   2.9370 0.000000 0.000000 
1 1 1   52    0   26 o   20.990   1.7010   20.990   1.7010   20.990   1.7010 0.000000 0.000000 
1 1 1   52    0   27 f   10.680   3.1390   10.680   3.1390   10.680   3.1390 0.000000 0.000000 
1 1 1   52    0   28 o   21.140   1.7260   21.140   1.7260   21.140   1.7260 0.000000 0.000000 
1 1 1   52    0   29 o   8.1970   3.1130   8.1970   3.1130   8.1970   3.1130 0.000000 0.000000 
1 1 1   52    1    0 o   54.410   0.8719   54.410   0.8719   54.410   0.8719 0.000000 0.000000 
1 1 1   52    1    1 o   46.400   0.6951   47.930   0.9896   44.860   0.9765 3.069000 1.390000 
1 1 1   52    1    2 f   53.530   0.6413   54.150   0.9059   52.910   0.9079 1.235000 1.283000 
1 1 1   52    1    3 o   51.340   0.6476   50.880   0.9077   51.800   0.9240 -0.9227000 1.295000 
1 1 1   52    1    4 o   13.380   2.0760   12.420   3.1480   14.330   2.7070 -1.912000 4.152000 
1 1 1   52    1    5 o   11.170   2.2380   9.7870   3.2890   12.560   3.0360 -2.772000 4.476000 
1 1 1   52    1    6 o   10.890   2.2760   12.400   3.1250   9.3720   3.3110 3.026000 4.553000 
1 1 1   52    1    7 o   20.070   1.4650   19.060   2.2490   21.080   1.8770 -2.021000 2.929000 
1 1 1   52    1    8 o   15.120   1.9400   15.850   2.6220   14.390   2.8590 1.460000 3.880000 
1 1 1   52    1    9 o   14.840   2.0060   12.120   3.3170   17.570   2.2580 -5.447000 4.013000 
1 1 1   52    1   10 f   22.830   1.7400   23.600   2.4570   22.070   2.4630 1.526000 3.479000 
1 1 1   52    1   11 o   7.3130   2.1320   5.5880   2.7080   9.0380   3.2940 -3.450000 4.264000 
1 1 1   52    1   12 o   14.370   2.2530   16.550   2.8740   12.190   3.4700 4.353000 4.505000 
1 1 1   52    1   13 o   12.020   2.2130   11.810   3.1220   12.230   3.1360 -0.4248000 4.425000 
1 1 1   52    1   14 o   12.290   2.2060   13.420   2.8810   11.160   3.3410 2.260000 4.412000 
1 1 1   52    1   15 o   36.450   0.8075   36.250   1.1570   36.650   1.1270 -0.4008000 1.615000 
1 1 1   52    1   16 o   11.070   2.2920   12.400   3.2290   9.7430   3.2550 2.662000 4.585000 
1 1 1   52    1   17 o   28.740   0.9726   28.550   1.3580   28.920   1.3930 -0.3701000 1.945000 
1 1 1   52    1   18 o   34.390   0.8365   33.760   1.1860   35.010   1.1800 -1.252000 1.673000 
1 1 1   52    1   19 o   6.6430   2.0460   7.9140   3.1830   5.3730   2.5720 2.541000 4.093000 
1 1 1   52    1   20 o   13.830   2.6180   12.940   3.7040   14.710   3.7010 -1.778000 5.236000 
1 1 1   52    1   21 o   7.5520   2.2600   6.4110   2.9050   8.6920   3.4630 -2.281000 4.520000 
1 1 1   52    1   22 o   27.400   1.2340   26.550   1.9210   28.250   1.5500 -1.699000 2.469000 
1 1 1   52    1   23 o   8.6860   2.3260   8.3020   3.2150   9.0700   3.3620 -0.7686000 4.652000 
1 1 1   52    1   24 o   23.960   1.1640   24.950   1.5690   22.960   1.7190 1.984000 2.327000 
1 1 1   52    1   25 o   5.2110   1.7550   4.1760   2.0830   6.2450   2.8260 -2.069000 3.511000 
1 1 1   52    1   26 o   18.550   1.4120   17.910   2.0840   19.190   1.9070 -1.284000 2.825000 
1 1 1   52    1   27 o   14.460   1.8060   13.500   2.6350   15.430   2.4720 -1.930000 3.612000 
1 1 1   52    1   28 o   17.420   1.5430   19.740   1.8280   15.110   2.4870 4.630000 3.087000 
1 1 1   52    1   29 o   11.310   2.1030   8.8680   3.2150   13.740   2.7120 -4.877000 4.206000 
1 1 1   52    2    0 o   62.440   0.8253   62.440   0.8253   62.440   0.8253 0.000000 0.000000 
1 1 1   52    2    1 o   32.130   0.9279   31.250   1.2970   33.010   1.3270 -1.763000 1.856000 
1 1 1   52    2    2 o   45.340   0.7121   46.330   0.9955   44.360   1.0180 1.964000 1.424000 
1 1 1   52    2    3 o   45.120   0.7116   44.560   1.0280   45.670   0.9838 -1.112000 1.423000 
1 1 1   52    2    4 o   13.500   2.0670   14.600   2.6520   12.390   3.1700 2.212000 4.133000 
1 1 1   52    2    5 o   6.4630   2.0110   7.6230   3.1230   5.3030   2.5340 2.321000 4.022000 
1 1 1   52    2    6 f   13.140   2.1490   14.410   2.8140   11.870   3.2480 2.537000 4.297000 
1 1 1   52    2    7 o   16.670   1.7960   14.670   2.7790   18.660   2.2770 -3.989000 3.593000 
1 1 1   52    2    8 o   8.6270   2.2320   11.590   3.5740   5.6610   2.6740 5.932000 4.463000 
1 1 1   52    2    9 o   23.960   1.3930   24.670   1.8790   23.250   2.0560 1.426000 2.785000 
1 1 1   52    2   10 f   27.010   1.2510   28.900   1.6840   25.110   1.8520 3.786000 2.503000 
1 1 1   52    2   11 o   8.4970   2.3060   7.6070   3.1490   9.3870   3.3700 -1.780000 4.613000 
1 1 1   52    2   12 o   11.800   2.4080   11.850   3.5510   11.750   3.2540 0.1057000 4.816000 
1 1 1   52    2   13 o   9.0750   2.3060   8.1600   3.2280   9.9900   3.2950 -1.831000 4.613000 
1 1 1   52    2   14 o   21.220   1.3040   19.700   2.0050   22.750   1.6670 -3.050000 2.607000 
1 1 1   52    2   15 o   25.670   1.1140   24.270   1.6560   27.060   1.4900 -2.791000 2.227000 
1 1 1   52    2   16 o   19.170   1.4830   17.380   2.2230   20.960   1.9640 -3.578000 2.967000 
1 1 1   52    2   17 o   33.250   0.8494   33.360   1.2130   33.140   1.1900 0.2228000 1.699000 
1 1 1   52    2   18 o   18.480   1.5110   19.850   2.0560   17.100   2.2150 2.751000 3.023000 
1 1 1   52    2   19 o   5.6750   1.8790   4.8750   2.3890   6.4760   2.9000 -1.601000 3.757000 
1 1 1   52    2   20 o   11.160   2.4270   10.800   3.4310   11.520   3.4330 -0.7234000 4.854000 
1 1 1   52    2   21 o   6.5830   2.1120   7.1590   3.1750   6.0070   2.7850 1.152000 4.223000 
1 1 1   52    2   22 o   12.550   2.1540   16.520   2.4900   8.5790   3.5150 7.939000 4.308000 
1 1 1   52    2   23 o   9.2780   2.3390   9.9680   3.3360   8.5870   3.2800 1.381000 4.679000 
1 1 1   52    2   24 o   14.020   1.9240   11.400   3.0620   16.630   2.3310 -5.232000 3.848000 
1 1 1   52    2   25 f   7.3530   2.0910   5.9710   2.7320   8.7350   3.1680 -2.765000 4.183000 
1 1 1   52    2   26 o   11.360   2.0890   9.1330   3.1440   13.590   2.7500 -4.452000 4.177000 
1 1 1   52    2   27 o   10.250   2.0410   7.6830   3.0500   12.810   2.7130 -5.130000 4.083000 
1 1 1   52    2   28 o   8.6880   2.0010   11.640   2.9950   5.7320   2.6540 5.913000 4.002000 
1 1 1   52    2   29 o   12.030   2.1230   11.670   2.9630   12.400   3.0400 -0.7385000 4.245000 
1 1 1   52    3    0 o   86.170   0.8075   86.170   0.8075   86.170   0.8075 0.000000 0.000000 
1 1 1   52    3    1 o   15.760   1.8310   15.630   2.6570   15.880   2.5190 -0.2535000 3.662000 
1 1 1   52    3    2 o   37.680   0.7913   37.650   1.1300   37.710   1.1080 -0.6219000E-01 1.583000 
1 1 1   52    3    3 o   43.580   0.7264   43.690   1.0130   43.470   1.0420 0.2238000 1.453000 
1 1 1   52    3    4 o   10.830   2.3770   10.930   3.3500   10.740   3.3720 0.1961000 4.753000 
1 1 1   52    3    5 o   9.3440   2.2870   7.5980   3.1600   11.090   3.3050 -3.491000 4.573000 
1 1 1   52    3    6 o   6.4240   2.0240   7.6110   3.1580   5.2370   2.5320 2.374000 4.048000 
1 1 1   52    3    7 o   27.250   1.1180   28.500   1.5200   26.010   1.6390 2.488000 2.236000 
1 1 1   52    3    8 o   12.370   2.3330   12.500   3.2720   12.240   3.3270 0.2543000 4.667000 
1 1 1   52    3    9 o   25.950   1.4400   24.270   2.3060   27.630   1.7270 -3.356000 2.881000 
1 1 1   52    3   10 o   23.760   2.0900   33.090   1.5190   14.430   3.8940 18.66000 4.180000 
1 1 1   52    3   11 o   11.180   2.3110   13.700   3.2350   8.6490   3.3020 5.053000 4.622000 
1 1 1   52    3   12 o   16.650   1.6860   16.990   2.3740   16.300   2.3940 0.6844000 3.371000 
1 1 1   52    3   13 o   24.140   1.2020   23.190   1.7970   25.100   1.5980 -1.912000 2.405000 
1 1 1   52    3   14 o   33.240   0.8509   32.420   1.2210   34.060   1.1860 -1.643000 1.702000 
1 1 1   52    3   15 o   10.160   2.2940   9.9540   3.2130   10.370   3.2730 -0.4132000 4.587000 
1 1 1   52    3   16 o   19.880   1.4160   20.440   2.0080   19.310   1.9970 1.129000 2.832000 
1 1 1   52    3   17 o   23.790   1.1930   22.600   1.7840   24.990   1.5840 -2.388000 2.386000 
1 1 1   52    3   18 o   21.270   1.3230   22.660   1.6910   19.880   2.0350 2.784000 2.646000 
1 1 1   52    3   19 o   17.440   1.6000   16.360   2.4460   18.510   2.0620 -2.148000 3.199000 
1 1 1   52    3   20 o   12.100   2.3160   11.950   3.3870   12.250   3.1600 -0.3044000 4.632000 
1 1 1   52    3   21 o   6.1040   2.0230   6.8080   3.0660   5.3990   2.6400 1.408000 4.046000 
1 1 1   52    3   22 o   23.840   1.2540   25.750   1.6270   21.920   1.9080 3.834000 2.508000 
1 1 1   52    3   23 o   11.200   2.2520   11.690   3.0810   10.720   3.2850 0.9642000 4.504000 
1 1 1   52    3   24 o   7.7010   2.1330   6.1730   2.7610   9.2290   3.2520 -3.056000 4.266000 
1 1 1   52    3   25 o   5.7590   1.8720   5.6030   2.5950   5.9160   2.7000 -0.3135000 3.745000 
1 1 1   52    3   26 o   13.800   1.9040   13.450   2.6470   14.160   2.7380 -0.7077000 3.809000 
1 1 1   52    3   27 o   9.4640   2.1260   6.9460   2.9300   11.980   3.0800 -5.035000 4.251000 
1 1 1   52    3   28 o   14.260   1.8850   12.890   2.8860   15.640   2.4260 -2.757000 3.770000 
1 1 1   52    3   29 o   10.950   2.3380   9.8700   3.5770   12.030   3.0140 -2.156000 4.677000 
1 1 1   52    4    0 o   81.810   0.7955   81.810   0.7955   81.810   0.7955 0.000000 0.000000 
1 1 1   52    4    1 o   12.870   2.1790   13.250   3.0300   12.490   3.1330 0.7562000 4.358000 
1 1 1   52    4    2 o   40.200   0.7765   40.420   1.0870   39.980   1.1100 0.4377000 1.553000 
1 1 1   52    4    3 o   41.930   0.7462   41.670   1.0660   42.190   1.0440 -0.5210000 1.492000 
1 1 1   52    4    4 o   6.9770   2.1180   6.2680   2.8570   7.6860   3.1260 -1.418000 4.235000 
1 1 1   52    4    5 o   30.610   0.9329   31.510   1.2760   29.710   1.3610 1.792000 1.866000 
1 1 1   52    4    6 o   17.630   1.6210   18.650   2.1970   16.610   2.3850 2.037000 3.243000 
1 1 1   52    4    7 o   55.560   0.6298   55.990   0.8979   55.130   0.8835 0.8571000 1.260000 
1 1 1   52    4    8 o   21.240   1.3920   23.450   1.8150   19.030   2.1100 4.415000 2.783000 
1 1 1   52    4    9 o   32.970   0.8928   33.440   1.2450   32.500   1.2800 0.9369000 1.786000 
1 1 1   52    4   10 o   21.260   1.3430   20.690   1.9740   21.840   1.8220 -1.144000 2.686000 
1 1 1   52    4   11 o   6.6980   2.0540   5.5660   2.6240   7.8310   3.1620 -2.266000 4.109000 
1 1 1   52    4   12 o   8.4390   2.1950   6.3830   2.8800   10.500   3.3140 -4.113000 4.391000 
1 1 1   52    4   13 f   36.170   0.8046   35.820   1.1390   36.510   1.1370 -0.6924000 1.609000 
1 1 1   52    4   14 o   27.560   1.0410   28.180   1.4340   26.930   1.5090 1.254000 2.081000 
1 1 1   52    4   15 o   13.330   2.0940   11.790   3.2380   14.870   2.6550 -3.073000 4.187000 
1 1 1   52    4   16 o   18.910   1.4350   18.710   2.0670   19.120   1.9910 -0.4059000 2.870000 
1 1 1   52    4   17 o   13.810   2.0020   13.510   2.8760   14.120   2.7860 -0.6040000 4.004000 
1 1 1   52    4   18 o   29.010   1.0690   30.080   1.6130   27.950   1.4040 2.137000 2.138000 
1 1 1   52    4   19 o   25.910   1.1920   23.130   1.7020   28.690   1.6710 -5.567000 2.385000 
1 1 1   52    4   20 o   8.3630   2.0980   4.9120   2.3920   11.810   3.4490 -6.901000 4.197000 
1 1 1   52    4   21 o   18.700   1.7400   20.050   2.2470   17.350   2.6580 2.695000 3.480000 
1 1 1   52    4   22 o   10.330   2.3120   12.470   3.2680   8.1900   3.2720 4.278000 4.624000 
1 1 1   52    4   23 o   15.900   1.8130   14.910   2.6610   16.880   2.4630 -1.970000 3.626000 
1 1 1   52    4   24 o   8.0840   2.2260   7.4010   3.0570   8.7680   3.2350 -1.366000 4.451000 
1 1 1   52    4   25 o   7.9970   2.0900   10.120   3.1880   5.8710   2.7040 4.252000 4.181000 
1 1 1   52    4   26 o   19.840   1.2770   18.320   1.8850   21.370   1.7220 -3.050000 2.554000 
1 1 1   52    4   27 o   8.5260   2.1950   7.2440   2.9930   9.8080   3.2130 -2.564000 4.391000 
1 1 1   52    4   28 o   29.700   0.8931   30.380   1.2160   29.020   1.3090 1.355000 1.786000 
1 1 1   52    5    0 o   74.640   0.7973   74.640   0.7973   74.640   0.7973 0.000000 0.000000 
1 1 1   52    5    1 o   14.300   2.0030   15.960   2.5100   12.640   3.1210 3.320000 4.005000 
1 1 1   52    5    2 o   41.750   0.7478   41.700   1.0720   41.800   1.0430 -0.1078000 1.496000 
1 1 1   52    5    3 o   28.320   1.0410   30.140   1.3740   26.490   1.5650 3.650000 2.083000 
1 1 1   52    5    4 o   11.790   2.2810   10.880   3.2910   12.700   3.1590 -1.826000 4.562000 
1 1 1   52    5    5 o   38.870   0.7770   38.330   1.1400   39.420   1.0560 -1.088000 1.554000 
1 1 1   52    5    6 o   20.990   1.4220   17.340   2.2910   24.640   1.6860 -7.302000 2.845000 
1 1 1   52    5    7 o   55.900   0.6921   56.160   1.0480   55.630   0.9045 0.5265000 1.384000 
1 1 1   52    5    8 o   23.740   1.6780   25.660   1.8940   21.810   2.7700 3.847000 3.355000 
1 1 1   52    5    9 o   41.410   0.8788   41.150   1.2250   41.670   1.2600 -0.5193000 1.758000 
1 1 1   52    5   10 o   12.790   2.3230   10.690   3.6520   14.890   2.8730 -4.202000 4.647000 
1 1 1   52    5   11 o   13.230   2.1910   16.610   2.8370   9.8420   3.3390 6.768000 4.381000 
1 1 1   52    5   12 o   15.910   1.8060   13.860   2.8910   17.950   2.1640 -4.090000 3.611000 
1 1 1   52    5   13 o   22.150   1.2510   20.890   1.8800   23.400   1.6520 -2.509000 2.503000 
1 1 1   52    5   14 o   16.020   1.7100   17.540   2.1930   14.500   2.6250 3.042000 3.420000 
1 1 1   52    5   15 o   21.450   1.2950   21.970   1.7860   20.930   1.8740 1.040000 2.589000 
1 1 1   52    5   16 o   30.900   0.9407   31.440   1.2880   30.350   1.3710 1.088000 1.881000 
1 1 1   52    5   17 o   18.400   1.4980   20.380   1.8780   16.420   2.3350 3.963000 2.997000 
1 1 1   52    5   18 o   32.920   0.9352   33.620   1.4120   32.220   1.2270 1.402000 1.870000 
1 1 1   52    5   19 o   27.020   1.6750   15.010   3.0400   39.030   1.4060 -24.02000 3.349000 
1 1 1   52    5   20 o   4.4580   2.2200   4.4580   2.2200  ?   ?       ?      ? 
1 1 1   52    5   21 o   10.640   2.2310   7.8700   3.3170   13.420   2.9830 -5.549000 4.461000 
1 1 1   52    5   22 o   8.6660   2.3100   7.8360   3.2430   9.4960   3.2900 -1.660000 4.620000 
1 1 1   52    5   23 o   12.450   2.1490   12.920   2.9670   11.980   3.1090 0.9368000 4.298000 
1 1 1   52    5   24 o   14.510   1.8810   16.610   2.2730   12.400   2.9990 4.202000 3.763000 
1 1 1   52    5   25 o   7.4140   2.1080   6.7870   2.8970   8.0410   3.0610 -1.254000 4.215000 
1 1 1   52    5   26 o   21.770   1.1830   21.560   1.6760   21.990   1.6710 -0.4311000 2.367000 
1 1 1   52    5   27 o   8.8560   2.1790   10.230   3.1570   7.4780   3.0030 2.757000 4.358000 
1 1 1   52    5   28 o   32.690   0.8452   32.260   1.1940   33.130   1.1960 -0.8655000 1.690000 
1 1 1   52    6    0 o   44.390   1.0120   44.390   1.0120   44.390   1.0120 0.000000 0.000000 
1 1 1   52    6    1 o   17.540   1.6400   18.820   2.1180   16.250   2.5040 2.567000 3.280000 
1 1 1   52    6    2 o   26.550   1.0550   27.740   1.4220   25.360   1.5580 2.375000 2.109000 
1 1 1   52    6    3 o   21.370   1.3050   21.400   1.8810   21.330   1.8100 0.7028000E-01 2.610000 
1 1 1   52    6    4 o   7.2330   2.1640   6.8460   2.9850   7.6200   3.1340 -0.7741000 4.328000 
1 1 1   52    6    5 o   34.050   0.8442   34.360   1.1630   33.740   1.2240 0.6170000 1.688000 
1 1 1   52    6    6 o   17.770   1.5870   18.680   2.1640   16.860   2.3230 1.818000 3.175000 
1 1 1   52    6    7 o   36.880   0.9536   37.220   1.3010   36.540   1.3940 0.6759000 1.907000 
1 1 1   52    6    8 o   24.300   1.5270   25.950   1.8630   22.650   2.4210 3.304000 3.054000 
1 1 1   52    6    9 o   32.530   0.9784   33.080   1.4060   31.990   1.3610 1.088000 1.957000 
1 1 1   52    6   10 o   18.680   1.5270   19.450   2.0720   17.920   2.2440 1.530000 3.055000 
1 1 1   52    6   11 o   11.100   2.2770   11.890   3.1410   10.320   3.2970 1.572000 4.553000 
1 1 1   52    6   12 o   11.090   2.2700   12.010   3.1540   10.160   3.2650 1.843000 4.539000 
1 1 1   52    6   13 o   18.210   1.5290   17.220   2.2560   19.190   2.0630 -1.975000 3.057000 
1 1 1   52    6   14 o   15.700   1.7670   14.760   2.6630   16.640   2.3230 -1.873000 3.534000 
1 1 1   52    6   15 f   17.590   1.5680   17.510   2.2240   17.670   2.2130 -0.1600000 3.137000 
1 1 1   52    6   16 o   14.880   1.8710   13.730   2.8580   16.030   2.4160 -2.301000 3.743000 
1 1 1   52    6   17 o   24.220   1.1430   24.070   1.6010   24.370   1.6310 -0.3042000 2.285000 
1 1 1   52    6   18 f   30.370   0.9567   30.500   1.3610   30.230   1.3450 0.2700000 1.913000 
1 1 1   52    6   19 o   28.820   1.2950   32.310   1.4920   25.320   2.1170 6.989000 2.590000 
1 1 1   52    6   20 o   9.2980   2.3240   10.520   3.2130   8.0800   3.3590 2.436000 4.648000 
1 1 1   52    6   21 o   19.040   1.7650   19.930   2.1840   18.150   2.7730 1.775000 3.530000 
1 1 1   52    6   22 o   11.470   2.2660   10.700   3.2640   12.240   3.1440 -1.538000 4.532000 
1 1 1   52    6   23 o   19.740   1.3720   20.580   1.8520   18.900   2.0230 1.672000 2.743000 
1 1 1   52    6   24 o   22.510   1.1910   22.910   1.6200   22.120   1.7460 0.7838000 2.382000 
1 1 1   52    6   25 o   9.2950   2.2440   9.0420   3.1600   9.5480   3.1870 -0.5058000 4.489000 
1 1 1   52    6   26 o   19.150   1.3760   19.160   1.9030   19.150   1.9860 0.1344000E-01 2.751000 
1 1 1   52    6   27 o   12.900   2.0840   12.170   3.0740   13.630   2.8140 -1.458000 4.168000 
1 1 1   52    6   28 o   18.740   1.3920   19.530   1.8470   17.950   2.0830 1.579000 2.784000 
1 1 1   52    7    0 o   11.240   3.2050   11.240   3.2050   11.240   3.2050 0.000000 0.000000 
1 1 1   52    7    1 o   16.410   1.7040   15.230   2.5820   17.600   2.2240 -2.375000 3.408000 
1 1 1   52    7    2 f   26.370   1.0920   25.100   1.5980   27.650   1.4880 -2.546000 2.183000 
1 1 1   52    7    3 o   31.250   0.9328   30.990   1.3080   31.500   1.3300 -0.5064000 1.866000 
1 1 1   52    7    4 o   30.870   0.9537   30.720   1.3480   31.030   1.3500 -0.3082000 1.907000 
1 1 1   52    7    5 o   23.030   1.2350   23.540   1.7280   22.520   1.7660 1.017000 2.471000 
1 1 1   52    7    6 f   16.650   1.9550   12.090   3.4250   21.220   1.8850 -9.135000 3.909000 
1 1 1   52    7    7 o   20.310   1.6460   19.370   2.5130   21.250   2.1250 -1.881000 3.291000 
1 1 1   52    7    8 o   24.770   1.2800   26.360   1.8160   23.180   1.8050 3.183000 2.560000 
1 1 1   52    7    9 o   22.850   1.3220   23.440   1.9170   22.270   1.8200 1.172000 2.644000 
1 1 1   52    7   10 f   13.570   2.0810   11.180   3.2280   15.970   2.6260 -4.797000 4.161000 
1 1 1   52    7   11 o   13.270   2.0860   14.310   2.7970   12.230   3.0940 2.078000 4.171000 
1 1 1   52    7   12 o   34.960   0.8396   35.210   1.1740   34.700   1.2000 0.5073000 1.679000 
1 1 1   52    7   13 o   11.830   2.1950   13.440   2.9660   10.220   3.2360 3.219000 4.390000 
1 1 1   52    7   14 o   32.840   0.8384   32.680   1.1810   33.000   1.1900 -0.3164000 1.677000 
1 1 1   52    7   15 o   12.260   2.1680   12.090   3.0210   12.430   3.1100 -0.3378000 4.336000 
1 1 1   52    7   16 f   6.4790   2.0530   6.9130   3.0240   6.0450   2.7780 0.8686000 4.107000 
1 1 1   52    7   17 o   18.850   1.4970   19.500   2.0390   18.190   2.1920 1.313000 2.993000 
1 1 1   52    7   18 o   25.300   1.1900   26.510   1.4150   24.080   1.9150 2.429000 2.381000 
1 1 1   52    7   19 o   17.530   1.7190   18.170   2.1150   16.890   2.7100 1.287000 3.438000 
1 1 1   52    7   20 o   27.140   1.0710   27.570   1.4090   26.720   1.6150 0.8453000 2.143000 
1 1 1   52    7   21 o   21.810   1.3170   22.640   1.8030   20.970   1.9210 1.663000 2.634000 
1 1 1   52    7   22 o   17.230   1.6330   17.740   2.3230   16.720   2.2950 1.019000 3.266000 
1 1 1   52    7   23 o   23.900   1.1740   21.770   1.7820   26.030   1.5280 -4.262000 2.348000 
1 1 1   52    7   24 o   14.780   1.7590   14.370   2.5470   15.190   2.4270 -0.8174000 3.518000 
1 1 1   52    7   25 o   14.620   1.8150   13.230   2.7790   16.010   2.3360 -2.781000 3.630000 
1 1 1   52    7   26 o   8.0640   2.1790   7.9130   3.0880   8.2150   3.0770 -0.3026000 4.359000 
1 1 1   52    7   27 o   17.940   1.4180   17.730   1.9640   18.160   2.0450 -0.4357000 2.835000 
1 1 1   52    7   28 o   13.820   1.9530   11.290   3.1410   16.350   2.3230 -5.066000 3.906000 
1 1 1   52    8    0 f   42.700   0.9946   42.700   0.9946   42.700   0.9946 0.000000 0.000000 
1 1 1   52    8    1 o   12.120   2.1960   10.530   3.2560   13.720   2.9470 -3.187000 4.392000 
1 1 1   52    8    2 o   15.140   2.0660   18.060   2.2340   12.220   3.4770 5.835000 4.132000 
1 1 1   52    8    3 o   24.950   1.2230   26.480   1.5410   23.420   1.9000 3.053000 2.447000 
1 1 1   52    8    4 o   39.690   0.7880   39.780   1.0520   39.610   1.1730 0.1736000 1.576000 
1 1 1   52    8    5 o   27.420   1.0790   27.410   1.6280   27.440   1.4180 -0.3379000E-01 2.159000 
1 1 1   52    8    6 o   23.830   1.2310   22.670   1.7360   24.980   1.7450 -2.306000 2.461000 
1 1 1   52    8    7 o   11.300   2.4940   10.560   3.6290   12.030   3.4220 -1.464000 4.988000 
1 1 1   52    8    8 o   13.090   1.8920   19.210   2.1440   6.9710   3.1170 12.24000 3.783000 
1 1 1   52    8    9 o   35.030   0.8383   33.540   1.2100   36.520   1.1600 -2.982000 1.677000 
1 1 1   52    8   10 o   29.460   0.9460   30.190   1.3230   28.720   1.3530 1.469000 1.892000 
1 1 1   52    8   11 o   8.4590   2.1980   6.9400   2.9730   9.9770   3.2390 -3.037000 4.397000 
1 1 1   52    8   12 o   36.020   0.8021   35.890   1.1620   36.150   1.1060 -0.2621000 1.604000 
1 1 1   52    8   13 o   6.5610   2.0420   6.5790   2.8870   6.5440   2.8870 0.3484000E-01 4.083000 
1 1 1   52    8   14 o   12.220   2.1760   10.010   3.2950   14.430   2.8430 -4.419000 4.352000 
1 1 1   52    8   15 o   18.170   1.5330   17.510   2.2720   18.820   2.0580 -1.311000 3.066000 
1 1 1   52    8   16 o   23.000   1.2310   24.600   1.6260   21.400   1.8500 3.199000 2.463000 
1 1 1   52    8   17 o   11.960   1.9950   7.6650   3.0950   16.250   2.5180 -8.586000 3.990000 
1 1 1   52    8   18 o   22.610   1.2320   23.240   1.6500   21.990   1.8290 1.254000 2.463000 
1 1 1   52    8   19 o   6.0940   1.9830   6.5780   2.9140   5.6090   2.6890 0.9698000 3.965000 
1 1 1   52    8   20 o   28.480   1.0580   29.780   1.3210   27.180   1.6550 2.598000 2.117000 
1 1 1   52    8   21 o   14.980   1.8780   15.250   2.6850   14.710   2.6280 0.5377000 3.757000 
1 1 1   52    8   22 o   16.780   1.6180   17.080   2.2570   16.480   2.3190 0.6078000 3.236000 
1 1 1   52    8   23 o   25.640   1.0400   25.070   1.5260   26.220   1.4150 -1.144000 2.081000 
1 1 1   52    8   24 o   12.080   2.0740   12.270   2.8430   11.890   3.0210 0.3766000 4.148000 
1 1 1   52    8   25 o   9.7150   2.2040   8.8310   3.1870   10.600   3.0460 -1.768000 4.409000 
1 1 1   52    8   26 o   13.680   1.9280   13.950   2.6230   13.420   2.8250 0.5297000 3.855000 
1 1 1   52    8   27 o   6.6130   2.0240   7.4570   3.0400   5.7690   2.6730 1.688000 4.048000 
1 1 1   52    9    0 o   44.810   0.9749   44.810   0.9749   44.810   0.9749 0.000000 0.000000 
1 1 1   52    9    1 o   19.290   1.4350   18.980   2.0830   19.600   1.9730 -0.6256000 2.870000 
1 1 1   52    9    2 o   16.160   1.7380   14.640   2.7390   17.680   2.1410 -3.041000 3.476000 
1 1 1   52    9    3 o   31.130   0.9193   29.360   1.3530   32.910   1.2440 -3.554000 1.839000 
1 1 1   52    9    4 o   28.220   0.9959   28.130   1.4210   28.320   1.3960 -0.1971000 1.992000 
1 1 1   52    9    5 o   23.600   1.1990   22.400   1.8000   24.810   1.5850 -2.403000 2.398000 
1 1 1   52    9    6 o   23.600   1.2110   25.090   1.5650   22.110   1.8480 2.981000 2.422000 
1 1 1   52    9    7 o   18.030   1.6920   20.760   2.0620   15.300   2.6830 5.452000 3.384000 
1 1 1   52    9    8 o   19.230   1.5130   19.320   2.1090   19.150   2.1690 0.1785000 3.026000 
1 1 1   52    9    9 o   35.000   0.8784   34.310   1.2650   35.690   1.2190 -1.382000 1.757000 
1 1 1   52    9   10 o   21.220   1.3350   22.370   1.7320   20.070   2.0300 2.306000 2.669000 
1 1 1   52    9   11 o   13.490   2.0830   11.830   3.2230   15.160   2.6410 -3.333000 4.166000 
1 1 1   52    9   12 o   32.350   0.8408   32.370   1.1850   32.320   1.1930 0.4624000E-01 1.682000 
1 1 1   52    9   13 o   5.7110   1.8750   5.9190   2.7130   5.5020   2.5910 0.4166000 3.751000 
1 1 1   52    9   14 o   8.2790   2.1830   6.9280   2.9830   9.6300   3.1870 -2.702000 4.365000 
1 1 1   52    9   15 o   31.170   0.8999   30.900   1.2280   31.440   1.3160 -0.5424000 1.800000 
1 1 1   52    9   16 o   39.680   0.8549   40.540   1.2670   38.820   1.1470 1.715000 1.710000 
1 1 1   52    9   17 o   21.240   1.4920   23.870   1.6350   18.610   2.4970 5.256000 2.984000 
1 1 1   52    9   18 o   30.600   0.9222   30.260   1.2950   30.940   1.3130 -0.6875000 1.844000 
1 1 1   52    9   19 o   13.870   2.3170   11.370   3.5960   16.370   2.9240 -5.003000 4.634000 
1 1 1   52    9   20 f   11.600   2.2020   11.250   3.1850   11.950   3.0420 -0.6991000 4.405000 
1 1 1   52    9   21 o   8.4460   2.2030   9.9030   3.2470   6.9890   2.9790 2.913000 4.407000 
1 1 1   52    9   22 o   17.540   1.5510   18.730   2.0830   16.340   2.2980 2.392000 3.102000 
1 1 1   52    9   23 o   25.030   1.0630   25.610   1.4360   24.450   1.5690 1.152000 2.127000 
1 1 1   52    9   24 o   8.9400   2.2280   9.2710   3.1440   8.6090   3.1560 0.6621000 4.455000 
1 1 1   52    9   25 o   12.270   2.0310   10.530   3.1260   14.010   2.5930 -3.480000 4.062000 
1 1 1   52    9   26 o   17.150   1.5090   18.000   2.0160   16.300   2.2460 1.691000 3.018000 
1 1 1   52    9   27 o   18.710   1.3950   18.390   2.0240   19.030   1.9190 -0.6361000 2.789000 
1 1 1   52   10    0 o   39.990   1.0560   39.990   1.0560   39.990   1.0560 0.000000 0.000000 
1 1 1   52   10    1 o   7.6340   2.1580   9.0220   3.2490   6.2450   2.8400 2.777000 4.315000 
1 1 1   52   10    2 o   27.710   1.0230   26.120   1.5140   29.300   1.3760 -3.180000 2.046000 
1 1 1   52   10    3 o   37.460   0.7874   37.900   1.1210   37.020   1.1060 0.8828000 1.575000 
1 1 1   52   10    4 o   28.230   0.9718   28.140   1.3690   28.320   1.3790 -0.1787000 1.944000 
1 1 1   52   10    5 o   27.470   0.9951   26.070   1.4690   28.870   1.3420 -2.807000 1.990000 
1 1 1   52   10    6 o   30.230   0.9106   30.490   1.2850   29.980   1.2900 0.5047000 1.821000 
1 1 1   52   10    7 o   28.580   0.9786   28.040   1.3870   29.120   1.3800 -1.075000 1.957000 
1 1 1   52   10    8 o   21.090   1.3630   19.350   2.0910   22.820   1.7480 -3.474000 2.725000 
1 1 1   52   10    9 o   36.740   0.7974   36.280   1.1110   37.190   1.1450 -0.9094000 1.595000 
1 1 1   52   10   10 o   26.280   1.0810   24.890   1.6200   27.660   1.4310 -2.768000 2.162000 
1 1 1   52   10   11 o   10.810   2.2700   10.470   3.2040   11.150   3.2160 -0.6711000 4.540000 
1 1 1   52   10   12 o   25.740   1.0910   25.800   1.4840   25.670   1.5990 0.1280000 2.182000 
1 1 1   52   10   13 o   12.930   2.0990   11.850   3.1220   14.020   2.8070 -2.175000 4.198000 
1 1 1   52   10   14 o   6.5600   2.0070   7.4450   3.0130   5.6750   2.6520 1.770000 4.014000 
1 1 1   52   10   15 o   8.6000   2.2650   8.4850   3.1710   8.7140   3.2340 -0.2292000 4.530000 
1 1 1   52   10   16 o   36.140   0.8124   35.700   1.1390   36.580   1.1590 -0.8857000 1.625000 
1 1 1   52   10   17 o   19.090   1.6210   19.530   2.3680   18.660   2.2130 0.8628000 3.241000 
1 1 1   52   10   18 o   28.060   1.0730   29.060   1.5830   27.070   1.4500 1.984000 2.147000 
1 1 1   52   10   19 o   25.280   1.2500   25.410   1.6880   25.150   1.8430 0.2645000 2.499000 
1 1 1   52   10   20 o   25.540   1.1950   25.740   1.7850   25.350   1.5890 0.3877000 2.390000 
1 1 1   52   10   21 o   8.2300   2.1880   7.0980   2.9750   9.3630   3.2100 -2.265000 4.377000 
1 1 1   52   10   22 o   23.620   1.1250   23.560   1.5620   23.690   1.6200 -0.1235000 2.251000 
1 1 1   52   10   23 o   19.730   1.2690   20.380   1.6950   19.090   1.8890 1.288000 2.538000 
1 1 1   52   10   24 o   10.800   2.1200   11.980   2.8420   9.6110   3.1470 2.369000 4.240000 
1 1 1   52   10   25 o   11.710   2.0010   9.2780   3.1280   14.130   2.4970 -4.854000 4.002000 
1 1 1   52   10   26 o   11.210   2.1590   11.760   2.9050   10.660   3.1950 1.100000 4.318000 
1 1 1   52   10   27 o   26.700   1.6870   26.700   1.6870  ?   ?       ?      ? 
1 1 1   52   11    0 o   44.470   0.9675   44.470   0.9675   44.470   0.9675 0.000000 0.000000 
1 1 1   52   11    1 o   12.510   2.1540   14.150   2.7950   10.870   3.2780 3.277000 4.308000 
1 1 1   52   11    2 o   34.960   0.8299   35.250   1.1530   34.660   1.1940 0.5906000 1.660000 
1 1 1   52   11    3 o   43.360   0.7055   42.530   1.0170   44.200   0.9775 -1.669000 1.411000 
1 1 1   52   11    4 o   30.480   0.9089   31.500   1.2770   29.470   1.2940 2.032000 1.818000 
1 1 1   52   11    5 o   26.690   1.0070   26.440   1.3940   26.950   1.4550 -0.5164000 2.015000 
1 1 1   52   11    6 o   31.810   0.8897   32.190   1.2650   31.420   1.2510 0.7724000 1.779000 
1 1 1   52   11    7 o   26.370   1.0420   27.040   1.4400   25.700   1.5060 1.342000 2.083000 
1 1 1   52   11    8 o   25.810   1.1090   26.490   1.5510   25.140   1.5860 1.346000 2.218000 
1 1 1   52   11    9 o   17.860   1.5310   19.430   1.9300   16.290   2.3770 3.140000 3.062000 
1 1 1   52   11   10 o   28.280   0.9756   29.070   1.3850   27.490   1.3750 1.576000 1.951000 
1 1 1   52   11   11 o   23.410   1.1360   24.150   1.5610   22.670   1.6500 1.473000 2.271000 
1 1 1   52   11   12 o   14.650   1.8940   15.830   2.5380   13.480   2.8130 2.347000 3.789000 
1 1 1   52   11   13 o   27.040   1.0040   26.390   1.3910   27.690   1.4480 -1.294000 2.008000 
1 1 1   52   11   14 o   15.540   1.8330   12.110   3.0030   18.980   2.1010 -6.869000 3.665000 
1 1 1   52   11   15 o   10.050   2.1620   6.9980   3.1820   13.100   2.9280 -6.103000 4.324000 
1 1 1   52   11   16 o   27.730   1.1770   32.580   1.4270   22.880   1.8710 9.696000 2.354000 
1 1 1   52   11   17 o   7.4740   2.0550   10.570   3.4800   4.3760   2.1880 6.197000 4.111000 
1 1 1   52   11   18 o   10.180   2.6030   11.480   3.6090   8.8750   3.7530 2.602000 5.207000 
1 1 1   52   11   19 o   37.020   0.8315   38.060   1.2280   35.980   1.1210 2.086000 1.663000 
1 1 1   52   11   20 o   27.010   0.9903   27.660   1.3660   26.360   1.4340 1.301000 1.981000 
1 1 1   52   11   21 o   11.500   2.0460   14.540   2.6080   8.4610   3.1520 6.074000 4.091000 
1 1 1   52   11   22 o   7.1200   2.0350   6.0410   2.7270   8.1990   3.0220 -2.157000 4.071000 
1 1 1   52   11   23 o   15.610   1.6770   12.760   2.7410   18.450   1.9310 -5.690000 3.354000 
1 1 1   52   11   24 o   10.560   1.9330   7.2620   2.9620   13.860   2.4850 -6.602000 3.866000 
1 1 1   52   11   25 o   9.3660   2.1670   10.850   3.0420   7.8850   3.0850 2.962000 4.333000 
1 1 1   52   11   26 o   6.9590   2.0760   7.4430   3.0260   6.4760   2.8450 0.9670000 4.153000 
1 1 1   52   12    0 o   19.530   2.0250   19.530   2.0250   19.530   2.0250 0.000000 0.000000 
1 1 1   52   12    1 o   15.860   1.7500   15.650   2.5950   16.070   2.3500 -0.4207000 3.501000 
1 1 1   52   12    2 o   39.450   0.7460   40.120   1.0480   38.790   1.0620 1.337000 1.492000 
1 1 1   52   12    3 f   39.740   0.7532   39.140   1.0530   40.350   1.0770 -1.204000 1.506000 
1 1 1   52   12    4 o   21.250   1.2900   20.750   1.8650   21.750   1.7830 -0.9999000 2.580000 
1 1 1   52   12    5 o   19.050   1.4300   20.430   1.8960   17.670   2.1410 2.759000 2.860000 
1 1 1   52   12    6 o   35.200   0.8268   34.650   1.1610   35.750   1.1770 -1.104000 1.654000 
1 1 1   52   12    7 o   15.350   1.8890   16.330   2.5810   14.370   2.7590 1.961000 3.778000 
1 1 1   52   12    8 o   24.990   1.1480   26.960   1.4700   23.010   1.7620 3.951000 2.295000 
1 1 1   52   12    9 f   14.880   1.9550   17.900   2.2860   11.850   3.1720 6.054000 3.910000 
1 1 1   52   12   10 o   25.050   1.1070   25.780   1.5020   24.320   1.6260 1.459000 2.214000 
1 1 1   52   12   11 o   22.810   1.2130   21.550   1.8490   24.080   1.5720 -2.524000 2.427000 
1 1 1   52   12   12 o   26.000   1.0550   25.320   1.5610   26.690   1.4190 -1.370000 2.109000 
1 1 1   52   12   13 o   23.090   1.2650   23.930   1.8940   22.250   1.6770 1.677000 2.530000 
1 1 1   52   12   14 o   36.230   0.8637   35.760   1.1590   36.700   1.2810 -0.9345000 1.727000 
1 1 1   52   12   15 o   8.5380   2.4170   9.4650   3.5790   7.6110   3.2490 1.854000 4.834000 
1 1 1   52   12   16 o   9.0880   2.1390   13.070   3.4900   5.1060   2.4740 7.964000 4.278000 
1 1 1   52   12   17 o   17.270   1.9760   13.160   3.3740   21.390   2.0600 -8.227000 3.953000 
1 1 1   52   12   18 o   10.380   2.2380   11.730   3.0500   9.0320   3.2760 2.697000 4.476000 
1 1 1   52   12   19 o   37.960   0.7523   37.530   1.0470   38.380   1.0800 -0.8505000 1.505000 
1 1 1   52   12   20 o   17.930   1.4070   17.740   2.0150   18.130   1.9630 -0.3829000 2.813000 
1 1 1   52   12   21 o   14.680   1.8370   12.930   2.8950   16.430   2.2610 -3.498000 3.673000 
1 1 1   52   12   22 o   7.8750   2.1560   7.5060   2.9840   8.2430   3.1140 -0.7371000 4.313000 
1 1 1   52   12   23 o   6.2990   1.9530   6.3280   2.7550   6.2690   2.7700 0.5907000E-01 3.907000 
1 1 1   52   12   24 o   9.1650   1.9640   12.100   2.7740   6.2300   2.7820 5.869000 3.929000 
1 1 1   52   12   25 o   8.0550   2.1660   8.4570   3.0980   7.6540   3.0280 0.8037000 4.332000 
1 1 1   52   12   26 o   13.210   3.1020   12.190   4.7120   14.240   4.0340 -2.052000 6.203000 
1 1 1   52   13    0 o   8.4360   3.2220   8.4360   3.2220   8.4360   3.2220 0.000000 0.000000 
1 1 1   52   13    1 o   19.160   1.4500   18.290   2.1360   20.020   1.9610 -1.726000 2.900000 
1 1 1   52   13    2 o   34.010   0.8307   33.090   1.2110   34.930   1.1380 -1.840000 1.661000 
1 1 1   52   13    3 o   25.990   1.0670   26.160   1.5270   25.810   1.4900 0.3451000 2.133000 
1 1 1   52   13    4 o   27.720   1.0130   27.910   1.4010   27.530   1.4650 0.3862000 2.027000 
1 1 1   52   13    5 o   12.800   2.1460   14.370   2.8630   11.240   3.1970 3.127000 4.291000 
1 1 1   52   13    6 o   20.710   1.3480   20.840   1.8570   20.580   1.9540 0.2594000 2.695000 
1 1 1   52   13    7 o   14.350   1.9480   14.370   2.7740   14.340   2.7350 0.3087000E-01 3.896000 
1 1 1   52   13    8 o   15.280   1.8460   14.380   2.7700   16.180   2.4410 -1.803000 3.692000 
1 1 1   52   13    9 o   12.740   2.1630   11.700   3.2130   13.780   2.8960 -2.085000 4.325000 
1 1 1   52   13   10 o   13.280   2.1230   14.160   2.8290   12.400   3.1660 1.756000 4.246000 
1 1 1   52   13   11 o   6.1500   1.9670   7.4950   3.1580   4.8050   2.3480 2.690000 3.935000 
1 1 1   52   13   12 o   19.520   1.6040   22.590   2.0350   16.460   2.4790 6.126000 3.207000 
1 1 1   52   13   13 o   21.440   1.4800   21.430   2.1730   21.440   2.0120 -0.9369000E-02 2.961000 
1 1 1   52   13   14 o   42.040   0.6890   43.590   0.9658   40.490   0.9829 3.103000 1.378000 
1 1 1   52   13   15 o   9.8870   1.9320   15.410   3.1980   4.3660   2.1700 11.04000 3.864000 
1 1 1   52   13   16 o   12.050   2.2590   8.7400   3.4950   15.360   2.8630 -6.615000 4.518000 
1 1 1   52   13   17 o   10.240   2.2220   8.1910   3.1880   12.300   3.0970 -4.106000 4.444000 
1 1 1   52   13   18 o   28.480   0.9150   27.970   1.3100   28.990   1.2780 -1.014000 1.830000 
1 1 1   52   13   19 o   21.700   1.1960   21.070   1.6590   22.320   1.7220 -1.248000 2.391000 
1 1 1   52   13   20 o   12.610   2.0270   14.380   2.5570   10.840   3.1460 3.542000 4.054000 
1 1 1   52   13   21 o   10.620   2.1030   11.970   2.9200   9.2760   3.0270 2.696000 4.205000 
1 1 1   52   13   22 o   14.390   1.7660   14.950   2.3940   13.830   2.5960 1.113000 3.531000 
1 1 1   52   13   23 o   7.8630   2.0490   6.3890   2.7780   9.3370   3.0140 -2.947000 4.099000 
1 1 1   52   13   24 o   5.7820   1.8600   6.3380   2.7700   5.2270   2.4820 1.111000 3.720000 
1 1 1   52   13   25 o   7.6510   2.1250   7.4530   2.9750   7.8480   3.0340 -0.3950000 4.250000 
1 1 1   52   14    0 o   8.5600   3.2150   8.5600   3.2150   8.5600   3.2150 0.000000 0.000000 
1 1 1   52   14    1 o   9.6910   1.9820   5.8460   2.6970   13.540   2.9040 -7.691000 3.964000 
1 1 1   52   14    2 o   9.1260   2.1500   6.4500   2.8820   11.800   3.1920 -5.352000 4.301000 
1 1 1   52   14    3 o   15.860   1.7810   17.430   2.2820   14.290   2.7360 3.137000 3.563000 
1 1 1   52   14    4 o   29.550   0.9555   28.600   1.4140   30.500   1.2860 -1.898000 1.911000 
1 1 1   52   14    5 o   8.5280   2.2610   9.4120   3.2770   7.6440   3.1160 1.767000 4.522000 
1 1 1   52   14    6 o   9.1520   2.2940   9.7970   3.2620   8.5060   3.2260 1.291000 4.587000 
1 1 1   52   14    7 o   23.550   1.1690   23.780   1.6160   23.320   1.6890 0.4547000 2.337000 
1 1 1   52   14    8 o   18.250   1.5060   19.710   2.0310   16.800   2.2250 2.910000 3.012000 
1 1 1   52   14    9 o   14.260   2.0540   16.050   2.3940   12.480   3.3380 3.570000 4.108000 
1 1 1   52   14   10 o   15.910   1.7800   14.730   2.7630   17.090   2.2440 -2.360000 3.559000 
1 1 1   52   14   11 o   6.3090   2.0420   6.5680   2.9210   6.0500   2.8530 0.5185000 4.083000 
1 1 1   52   14   12 o   19.610   1.8200   20.680   2.2160   18.540   2.8890 2.140000 3.641000 
1 1 1   52   14   13 f   22.760   1.4860   19.680   2.4730   25.840   1.6490 -6.157000 2.972000 
1 1 1   52   14   14 o   26.080   1.2950   27.820   1.7370   24.340   1.9220 3.483000 2.590000 
1 1 1   52   14   15 o   16.860   1.8920   17.050   3.0430   16.670   2.2490 0.3823000 3.784000 
1 1 1   52   14   16 o   13.920   1.9340   13.860   2.8300   13.970   2.6360 -0.1118000 3.868000 
1 1 1   52   14   17 o   18.250   1.5010   15.640   2.3340   20.860   1.8870 -5.220000 3.002000 
1 1 1   52   14   18 o   16.430   1.5840   16.090   2.1520   16.780   2.3260 -0.6874000 3.169000 
1 1 1   52   14   19 o   12.440   2.0110   12.900   2.7650   11.980   2.9220 0.9257000 4.022000 
1 1 1   52   14   20 o   10.500   2.1820   12.140   3.0320   8.8600   3.1370 3.275000 4.363000 
1 1 1   52   14   21 o   7.4280   2.0820   6.8170   2.8820   8.0390   3.0060 -1.222000 4.164000 
1 1 1   52   14   22 o   9.8670   2.0340   12.570   2.8430   7.1670   2.9090 5.399000 4.068000 
1 1 1   52   14   23 o   10.290   2.1100   10.150   3.0290   10.430   2.9390 -0.2825000 4.220000 
1 1 1   52   14   24 o   12.790   1.8110   17.220   2.0590   8.3710   2.9810 8.846000 3.623000 
1 1 1   52   15    0 o   11.240   3.1410   11.240   3.1410   11.240   3.1410 0.000000 0.000000 
1 1 1   52   15    1 o   9.5900   2.2910   9.0070   3.2170   10.170   3.2620 -1.166000 4.581000 
1 1 1   52   15    2 o   12.700   2.1830   14.500   2.8740   10.890   3.2860 3.601000 4.366000 
1 1 1   52   15    3 o   13.870   2.0200   16.380   2.4700   11.360   3.1970 5.012000 4.040000 
1 1 1   52   15    4 f   7.3890   2.1400   8.3850   3.2030   6.3930   2.8390 1.993000 4.281000 
1 1 1   52   15    5 o   20.200   1.3490   20.630   1.9120   19.770   1.9040 0.8656000 2.699000 
1 1 1   52   15    6 o   8.2000   2.2190   7.5090   3.0740   8.8920   3.2000 -1.383000 4.437000 
1 1 1   52   15    7 o   22.070   1.2270   20.870   1.8160   23.270   1.6500 -2.399000 2.454000 
1 1 1   52   15    8 o   14.240   2.0410   18.050   2.5950   10.430   3.1510 7.619000 4.082000 
1 1 1   52   15    9 o   21.670   1.3530   22.950   1.9290   20.390   1.8990 2.567000 2.707000 
1 1 1   52   15   10 o   13.940   1.9110   15.050   2.5020   12.820   2.8910 2.232000 3.823000 
1 1 1   52   15   11 o   24.500   1.3410   23.910   1.9280   25.080   1.8650 -1.167000 2.683000 
1 1 1   52   15   12 o   14.560   1.7070   23.560   2.0170   5.5570   2.7560 18.00000 3.415000 
1 1 1   52   15   13 o   10.810   2.2130   8.5250   3.2520   13.100   3.0040 -4.577000 4.427000 
1 1 1   52   15   14 o   32.940   0.9222   35.010   1.1720   30.870   1.4250 4.145000 1.844000 
1 1 1   52   15   15 o   13.590   2.0210   10.350   3.3440   16.830   2.2700 -6.473000 4.041000 
1 1 1   52   15   16 o   12.580   2.0180   15.050   2.4770   10.110   3.1860 4.939000 4.036000 
1 1 1   52   15   17 o   7.3970   2.1210   6.4110   2.8000   8.3820   3.1880 -1.971000 4.243000 
1 1 1   52   15   18 o   21.530   1.2320   19.180   1.8620   23.890   1.6130 -4.714000 2.463000 
1 1 1   52   15   19 o   11.150   2.0620   10.840   3.0640   11.460   2.7600 -0.6185000 4.124000 
1 1 1   52   15   20 o   23.240   1.0390   22.650   1.6360   23.840   1.2790 -1.192000 2.077000 
1 1 1   52   15   21 o   21.540   1.1810   21.650   1.5630   21.430   1.7700 0.2162000 2.362000 
1 1 1   52   15   22 o   11.250   2.1060   12.640   2.7640   9.8700   3.1790 2.767000 4.213000 
1 1 1   52   15   23 o   12.990   1.9610   13.440   2.4710   12.540   3.0450 0.8950000 3.921000 
1 1 1   52   16    0 o   11.060   3.2180   11.060   3.2180   11.060   3.2180 0.000000 0.000000 
1 1 1   52   16    1 o   19.980   1.3930   21.190   1.8220   18.770   2.1070 2.421000 2.786000 
1 1 1   52   16    2 o   18.840   1.4950   21.140   1.8860   16.540   2.3190 4.595000 2.989000 
1 1 1   52   16    3 o   23.650   1.1580   24.560   1.6820   22.730   1.5920 1.831000 2.316000 
1 1 1   52   16    4 o   10.010   2.2330   8.8070   3.2250   11.210   3.0900 -2.402000 4.466000 
1 1 1   52   16    5 o   23.290   1.1580   22.270   1.6790   24.320   1.5960 -2.045000 2.316000 
1 1 1   52   16    6 o   7.6710   2.1800   6.8490   2.9780   8.4920   3.1860 -1.643000 4.361000 
1 1 1   52   16    7 o   8.1530   2.1330   10.130   3.2250   6.1730   2.7920 3.960000 4.266000 
1 1 1   52   16    8 o   18.140   1.7040   16.810   2.8090   19.480   1.9290 -2.672000 3.407000 
1 1 1   52   16    9 o   19.730   1.6260   20.680   2.1610   18.780   2.4300 1.907000 3.252000 
1 1 1   52   16   10 o   6.1680   2.7800  ?   ?    6.1680   2.7800      ?      ? 
1 1 1   52   16   11 o   23.620   1.2820   26.920   1.6700   20.320   1.9470 6.604000 2.565000 
1 1 1   52   16   12 o   33.520   0.9883   33.610   1.4060   33.420   1.3890 0.1909000 1.977000 
1 1 1   52   16   13 o   9.6600   2.1950   12.180   3.1410   7.1410   3.0660 5.038000 4.389000 
1 1 1   52   16   14 o   34.810   0.8804   36.040   1.3920   33.580   1.0790 2.456000 1.761000 
1 1 1   52   16   15 o   12.880   1.8940   15.850   2.3490   9.9150   2.9720 5.939000 3.788000 
1 1 1   52   16   16 o   11.320   2.1990   10.430   3.1290   12.220   3.0910 -1.792000 4.398000 
1 1 1   52   16   17 o   6.6710   2.0580   6.4780   2.8210   6.8640   2.9960 -0.3866000 4.115000 
1 1 1   52   16   18 o   29.770   0.9003   31.120   1.1150   28.420   1.4130 2.696000 1.801000 
1 1 1   52   16   19 o   17.620   1.4820   17.850   1.9550   17.390   2.2280 0.4535000 2.964000 
1 1 1   52   16   20 o   25.900   1.0040   26.800   1.3180   24.990   1.5160 1.810000 2.009000 
1 1 1   52   16   21 o   28.170   0.9299   29.260   1.2420   27.090   1.3840 2.167000 1.860000 
1 1 1   52   16   22 o   16.800   1.5640   18.990   1.7540   14.620   2.5890 4.377000 3.127000 
1 1 1   52   16   23 o   16.820   1.9160   14.340   3.0180   19.300   2.3630 -4.964000 3.833000 
1 1 1   52   17    0 o   6.1630   2.7810   6.1630   2.7810   6.1630   2.7810 0.000000 0.000000 
1 1 1   52   17    1 o   24.210   1.1440   25.740   1.5380   22.680   1.6950 3.059000 2.289000 
1 1 1   52   17    2 o   8.2320   2.1720   10.230   3.3070   6.2360   2.8170 3.992000 4.345000 
1 1 1   52   17    3 o   33.710   0.8340   35.230   1.1890   32.180   1.1700 3.050000 1.668000 
1 1 1   52   17    4 o   10.440   2.2620   10.130   3.2630   10.750   3.1350 -0.6130000 4.525000 
1 1 1   52   17    5 o   25.240   1.0490   24.990   1.4810   25.480   1.4870 -0.4901000 2.099000 
1 1 1   52   17    6 o   25.210   1.3280   26.530   1.6930   23.900   2.0470 2.623000 2.656000 
1 1 1   52   17    7 o   19.080   1.5330   16.880   2.5570   21.280   1.6910 -4.406000 3.065000 
1 1 1   52   17    8 f   5.8380   1.9020   5.2090   2.4860   6.4670   2.8790 -1.258000 3.804000 
1 1 1   52   17    9 o   9.6020   2.2500   12.420   3.3400   6.7900   3.0150 5.626000 4.500000 
1 1 1   52   17   10 o   22.510   1.2180   24.180   1.5880   20.850   1.8460 3.328000 2.435000 
1 1 1   52   17   11 o   21.940   1.2700   20.660   1.7260   23.230   1.8640 -2.566000 2.540000 
1 1 1   52   17   12 o   33.780   0.8246   32.950   1.1650   34.620   1.1680 -1.668000 1.649000 
1 1 1   52   17   13 o   13.490   2.0320   16.630   2.1880   10.350   3.4250 6.279000 4.064000 
1 1 1   52   17   14 f   9.1820   2.2780   8.9830   3.1540   9.3810   3.2870 -0.3985000 4.556000 
1 1 1   52   17   15 o   15.770   1.6400   14.900   2.4370   16.640   2.1960 -1.743000 3.280000 
1 1 1   52   17   16 o   11.950   2.0370   9.7650   3.0400   14.130   2.7110 -4.367000 4.073000 
1 1 1   52   17   17 o   7.0890   2.1400   6.7430   2.9750   7.4360   3.0780 -0.6929000 4.281000 
1 1 1   52   17   18 f   21.600   1.3330   20.610   2.0660   22.590   1.6860 -1.978000 2.667000 
1 1 1   52   17   19 o   25.100   1.1380   25.970   1.6880   24.230   1.5260 1.743000 2.275000 
1 1 1   52   17   20 o   14.690   2.0670   11.340   3.5610   18.050   2.1010 -6.709000 4.135000 
1 1 1   52   17   21 o   15.620   1.9610   19.670   2.2770   11.570   3.1940 8.096000 3.923000 
1 1 1   52   17   22 o   22.530   1.1520   23.580   1.5040   21.470   1.7460 2.114000 2.305000 
1 1 1   52   18    0 f   21.810   2.0420   21.810   2.0420   21.810   2.0420 0.000000 0.000000 
1 1 1   52   18    1 o   38.250   0.8997   36.540   1.2820   39.950   1.2620 -3.417000 1.799000 
1 1 1   52   18    2 o   14.600   2.4120   10.540   4.0520   18.670   2.6170 -8.133000 4.823000 
1 1 1   52   18    3 o   38.680   0.8196   38.420   1.1490   38.940   1.1690 -0.5220000 1.639000 
1 1 1   52   18    4 o   4.8650   1.6760   4.9920   2.4160   4.7380   2.3240 0.2536000 3.352000 
1 1 1   52   18    5 o   14.450   2.0860   17.710   2.6310   11.190   3.2390 6.514000 4.173000 
1 1 1   52   18    6 o   16.130   1.9100   16.810   2.8690   15.450   2.5230 1.354000 3.821000 
1 1 1   52   18    7 o   28.620   1.0550   30.190   1.5330   27.040   1.4490 3.155000 2.110000 
1 1 1   52   18    8 o   10.400   2.4380   8.9510   3.3760   11.860   3.5190 -2.905000 4.876000 
1 1 1   52   18    9 o   22.350   1.5330   21.230   2.1220   23.460   2.2130 -2.223000 3.066000 
1 1 1   52   18   10 o   9.3190   2.3250   9.2770   3.2410   9.3600   3.3360 -0.8267000E-01 4.651000 
1 1 1   52   18   11 o   5.8360   1.8960   5.6390   2.6410   6.0330   2.7200 -0.3938000 3.791000 
1 1 1   52   18   12 o   18.460   1.4300   18.680   2.0310   18.240   2.0120 0.4397000 2.859000 
1 1 1   52   18   13 o   7.0240   2.0980   7.8920   3.1360   6.1570   2.7890 1.735000 4.196000 
1 1 1   52   18   14 o   7.8880   2.2040   8.5350   3.1820   7.2410   3.0510 1.295000 4.408000 
1 1 1   52   18   15 o   7.1420   2.1240   6.9230   2.9410   7.3610   3.0640 -0.4384000 4.247000 
1 1 1   52   18   16 o   11.490   2.0910   8.7350   3.2200   14.250   2.6670 -5.518000 4.181000 
1 1 1   52   18   17 o   10.230   2.2160   11.010   3.1020   9.4590   3.1650 1.549000 4.432000 
1 1 1   52   18   18 o   16.840   1.6220   17.560   2.1140   16.120   2.4600 1.440000 3.244000 
1 1 1   52   18   19 o   19.650   1.4060   21.560   1.7170   17.730   2.2270 3.835000 2.812000 
1 1 1   52   18   20 o   21.880   1.2170   20.630   1.8480   23.130   1.5850 -2.507000 2.434000 
1 1 1   52   18   21 o   14.450   1.9120   15.210   2.4900   13.690   2.9030 1.516000 3.825000 
1 1 1   52   19    0 o   13.370   3.3000   13.370   3.3000   13.370   3.3000 0.000000 0.000000 
1 1 1   52   19    1 o   13.670   2.0420   18.700   2.1380   8.6350   3.4790 10.07000 4.084000 
1 1 1   52   19    2 o   15.430   2.1470   20.230   2.0880   10.620   3.7530 9.611000 4.295000 
1 1 1   52   19    3 o   18.370   2.2710   13.650   4.1020   23.090   1.9510 -9.445000 4.543000 
1 1 1   52   19    4 o   29.980   1.0870   27.800   1.4910   32.160   1.5820 -4.367000 2.174000 
1 1 1   52   19    5 o   27.290   1.3760   20.210   2.0820   34.370   1.8000 -14.17000 2.752000 
1 1 1   52   19    6 o   13.060   2.2430   8.9830   3.6070   17.130   2.6670 -8.151000 4.486000 
1 1 1   52   19    7 o   7.6710   2.1160   5.3220   2.6030   10.020   3.3370 -4.697000 4.233000 
1 1 1   52   19    8 f   13.860   2.0330   11.300   3.3430   16.410   2.3150 -5.116000 4.066000 
1 1 1   52   19    9 o   20.120   1.3760   21.190   1.8460   19.050   2.0400 2.133000 2.752000 
1 1 1   52   19   10 o   7.5780   2.1500   9.3270   3.3780   5.8280   2.6620 3.499000 4.301000 
1 1 1   52   19   11 o   12.580   2.1090   11.540   3.1850   13.620   2.7640 -2.083000 4.217000 
1 1 1   52   19   12 o   12.590   2.2620   13.520   3.0270   11.670   3.3600 1.853000 4.523000 
1 1 1   52   19   13 o   8.8700   2.1110   6.2110   2.8100   11.530   3.1520 -5.318000 4.223000 
1 1 1   52   19   14 o   10.540   2.2110   11.140   3.0260   9.9360   3.2250 1.208000 4.423000 
1 1 1   52   19   15 o   9.6230   2.2400   10.150   3.2140   9.1010   3.1220 1.045000 4.481000 
1 1 1   52   19   16 o   9.9080   2.2110   7.8650   3.1800   11.950   3.0710 -4.086000 4.421000 
1 1 1   52   19   17 o   15.250   1.8100   17.140   2.1100   13.370   2.9420 3.771000 3.620000 
1 1 1   52   19   18 o   25.900   1.0150   25.050   1.4280   26.750   1.4430 -1.701000 2.030000 
1 1 1   52   19   19 o   6.4440   2.8270  ?   ?    6.4440   2.8270      ?      ? 
1 1 1   52   19   20 o   41.210   2.2520   41.210   2.2520  ?   ?       ?      ? 
1 1 1   52   20    0 o   11.420   3.4340   11.420   3.4340   11.420   3.4340 0.000000 0.000000 
1 1 1   52   20    1 o   18.000   1.7910   19.930   2.5160   16.070   2.5510 3.853000 3.583000 
1 1 1   52   20    2 o   7.7480   2.2360   6.4470   2.9260   9.0490   3.3830 -2.601000 4.473000 
1 1 1   52   20    3 o   9.1700   2.3530   9.6480   3.2950   8.6910   3.3610 0.9572000 4.706000 
1 1 1   52   20    4 o   7.3160   2.1950   7.6140   3.1300   7.0170   3.0790 0.5968000 4.390000 
1 1 1   52   20    5 o   5.1920   1.7720   5.9680   2.7830   4.4160   2.1930 1.552000 3.544000 
1 1 1   52   20    6 o   6.1150   1.9410   7.4200   3.0920   4.8100   2.3490 2.610000 3.883000 
1 1 1   52   20    7 o   19.010   1.5080   20.550   2.0330   17.480   2.2290 3.067000 3.017000 
1 1 1   52   20    8 o   16.250   1.7420   18.340   2.1810   14.150   2.7160 4.191000 3.483000 
1 1 1   52   20    9 o   8.9090   2.1890   6.8920   3.0050   10.930   3.1850 -4.035000 4.379000 
1 1 1   52   20   10 o   15.030   1.8020   15.380   2.5460   14.680   2.5500 0.6978000 3.604000 
1 1 1   52   20   11 o   7.8120   2.2130   7.2830   3.0830   8.3400   3.1740 -1.058000 4.425000 
1 1 1   52   20   12 o   9.7030   2.0400   12.760   2.8890   6.6440   2.8810 6.118000 4.080000 
1 1 1   52   20   13 o   10.070   2.3200   10.440   3.2580   9.7110   3.3040 0.7279000 4.640000 
1 1 1   52   20   14 o   25.060   1.0730   25.130   1.5130   24.990   1.5230 0.1379000 2.146000 
1 1 1   52   20   15 o   9.7880   2.2350   10.910   3.1880   8.6640   3.1320 2.248000 4.469000 
1 1 1   52   20   16 o   16.500   1.6740   14.390   2.6820   18.610   2.0040 -4.222000 3.348000 
1 1 1   52   20   17 o   14.650   1.8140   13.050   2.7760   16.250   2.3360 -3.194000 3.629000 
1 1 1   52   20   18 o   26.390   1.0220   26.730   1.3970   26.050   1.4930 0.6797000 2.045000 
1 1 1   52   21    0 o   5.9520   2.7630   5.9520   2.7630   5.9520   2.7630 0.000000 0.000000 
1 1 1   52   21    1 o   9.5920   2.3100   11.050   3.2710   8.1310   3.2610 2.923000 4.619000 
1 1 1   52   21    2 o   6.6190   2.0190   8.1690   3.2120   5.0690   2.4470 3.100000 4.038000 
1 1 1   52   21    3 o   9.4090   2.1910   11.870   3.1880   6.9520   3.0060 4.913000 4.381000 
1 1 1   52   21    4 o   19.240   1.5070   18.980   2.1280   19.500   2.1350 -0.5160000 3.015000 
1 1 1   52   21    5 o   9.0490   2.3370   9.3330   3.3610   8.7650   3.2490 0.5681000 4.674000 
1 1 1   52   21    6 o   9.7000   2.2930   8.2440   3.2440   11.160   3.2420 -2.912000 4.586000 
1 1 1   52   21    7 o   19.170   1.5250   18.380   2.2720   19.960   2.0340 -1.579000 3.049000 
1 1 1   52   21    8 o   22.420   1.2690   23.920   1.7290   20.930   1.8570 2.987000 2.538000 
1 1 1   52   21    9 o   9.7010   2.2570   7.6960   3.1610   11.710   3.2230 -4.010000 4.514000 
1 1 1   52   21   10 o   17.290   1.6660   14.570   2.7460   20.010   1.8860 -5.434000 3.331000 
1 1 1   52   21   11 o   6.7350   2.0580   7.6740   3.1120   5.7970   2.6930 1.877000 4.116000 
1 1 1   52   21   12 o   10.050   1.9940   13.590   2.7760   6.5060   2.8630 7.087000 3.987000 
1 1 1   52   21   13 o   11.760   1.9610   8.2720   3.1580   15.240   2.3250 -6.969000 3.922000 
1 1 1   52   21   14 o   19.040   1.3650   19.000   1.9810   19.080   1.8800 -0.7992000E-01 2.731000 
1 1 1   52   21   15 o   10.130   2.2980   9.6410   3.4400   10.610   3.0490 -0.9678000 4.597000 
1 1 1   52   21   16 o   9.3630   2.0740   6.2510   2.8920   12.480   2.9750 -6.225000 4.149000 
1 1 1   52   21   17 o   23.030   1.2140   24.680   1.6320   21.380   1.7990 3.303000 2.429000 
1 1 1   52   22    0 o   10.350   3.3240   10.350   3.3240   10.350   3.3240 0.000000 0.000000 
1 1 1   52   22    1 o   26.790   1.0880   27.540   1.5580   26.040   1.5190 1.499000 2.176000 
1 1 1   52   22    2 o   7.6720   2.2230   7.6330   3.1580   7.7110   3.1290 -0.7752000E-01 4.445000 
1 1 1   52   22    3 o   10.260   2.3300   9.9050   3.2730   10.610   3.3170 -0.7068000 4.660000 
1 1 1   52   22    4 o   20.610   1.3880   19.040   2.1570   22.190   1.7460 -3.147000 2.775000 
1 1 1   52   22    5 o   6.4620   2.0430   6.4310   2.8650   6.4920   2.9150 -0.6106000E-01 4.087000 
1 1 1   52   22    6 o   29.090   0.9643   28.700   1.3570   29.480   1.3710 -0.7742000 1.929000 
1 1 1   52   22    7 o   7.2960   2.1460   7.8910   3.1470   6.7010   2.9180 1.190000 4.292000 
1 1 1   52   22    8 o   15.910   1.7530   15.360   2.5240   16.460   2.4320 -1.095000 3.505000 
1 1 1   52   22    9 o   20.010   1.3450   21.330   1.8200   18.700   1.9800 2.628000 2.689000 
1 1 1   52   22   10 o   21.730   1.3320   21.170   2.0000   22.280   1.7600 -1.109000 2.665000 
1 1 1   52   22   11 o   11.710   2.1680   14.220   2.9860   9.2040   3.1440 5.014000 4.336000 
1 1 1   52   22   12 o   12.270   2.2120   11.450   3.3880   13.090   2.8440 -1.640000 4.423000 
1 1 1   52   22   13 o   18.510   1.5260   17.430   2.4560   19.600   1.8110 -2.173000 3.052000 
1 1 1   52   22   14 o   7.2590   2.1440   6.7400   3.0430   7.7790   3.0210 -1.039000 4.288000 
1 1 1   52   22   15 o   14.000   2.5840   15.770   4.2180   12.220   2.9870 3.545000 5.168000 
1 1 1   52   23    0 o   14.770   3.5960   14.770   3.5960   14.770   3.5960 0.000000 0.000000 
1 1 1   52   23    1 o   10.080   2.6130   9.1300   3.6520   11.040   3.7370 -1.905000 5.225000 
1 1 1   52   23    2 o   10.190   2.5120   8.4530   3.6170   11.930   3.4860 -3.475000 5.023000 
1 1 1   52   23    3 f   7.6500   2.3750   8.8180   3.7300   6.4830   2.9420 2.335000 4.751000 
1 1 1   52   23    4 o   17.480   2.1720   16.720   3.4910   18.240   2.5860 -1.521000 4.345000 
1 1 1   52   23    5 o   11.910   2.4670   9.2540   3.7800   14.570   3.1700 -5.319000 4.933000 
1 1 1   52   23    6 o   22.600   1.6000   24.040   2.4390   21.160   2.0710 2.886000 3.199000 
1 1 1   52   23    7 o   20.630   1.7960   21.290   2.6720   19.980   2.4000 1.308000 3.592000 
1 1 1   52   23    8 o   16.370   2.3030   17.810   3.4310   14.920   3.0740 2.893000 4.607000 
1 1 1   52   23    9 o   17.280   2.1390   15.530   3.5440   19.020   2.3950 -3.489000 4.277000 
1 1 1   52   23   10 o   10.030   2.6670   8.6960   4.0160   11.370   3.5100 -2.672000 5.334000 
1 1 1   52   23   11 o   6.3500   2.1900   8.1700   3.7500   4.5300   2.2620 3.640000 4.380000 
1 1 1   52   23   12 o   7.7290   2.4690   8.1440   3.8050   7.3130   3.1490 0.8307000 4.939000 
1 1 1   52   23   13 o   13.630   2.6670   12.360   4.5050   14.910   2.8550 -2.554000 5.333000 
1 1 1   52   24    0 o   17.950   4.2200   17.950   4.2200   17.950   4.2200 0.000000 0.000000 
1 1 1   52   24    1 o   9.0870   2.6910   5.8910   2.8710   12.280   4.5510 -6.391000 5.381000 
1 1 1   52   24    2 o   9.2650   4.0030  ?   ?    9.2650   4.0030      ?      ? 
1 1 1   52   24    3 o   8.7480   3.9030  ?   ?    8.7480   3.9030      ?      ? 
1 1 1   52   24    4 o   10.330   4.3430  ?   ?    10.330   4.3430      ?      ? 
1 1 1   52   24    5 o   9.4880   4.0410  ?   ?    9.4880   4.0410      ?      ? 
1 1 1   52   24    6 o   13.220   4.3910  ?   ?    13.220   4.3910      ?      ? 
1 1 1   52   24    7 o   27.080   2.8590  ?   ?    27.080   2.8590      ?      ? 
1 1 1   52   24    8 o   26.510   2.5490  ?   ?    26.510   2.5490      ?      ? 
1 1 1   52   24    9 o   17.600   4.3360  ?   ?    17.600   4.3360      ?      ? 
1 1 1   52   24   10 o   11.220   4.2410  ?   ?    11.220   4.2410      ?      ? 
1 1 1   52   24   11 o   15.470   4.3770  ?   ?    15.470   4.3770      ?      ? 
1 1 1   53    0    1 f   4.3630   2.1730   4.3630   2.1730   4.3630   2.1730 0.000000 0.000000 
1 1 1   53    0    2 o   5.9340   2.7310   5.9340   2.7310   5.9340   2.7310 0.000000 0.000000 
1 1 1   53    0    3 o   7.6310   3.1400   7.6310   3.1400   7.6310   3.1400 0.000000 0.000000 
1 1 1   53    0    4 o   6.4800   2.8960   6.4800   2.8960   6.4800   2.8960 0.000000 0.000000 
1 1 1   53    0    5 o   21.630   1.8220   21.630   1.8220   21.630   1.8220 0.000000 0.000000 
1 1 1   53    0    6 o   8.5970   3.2520   8.5970   3.2520   8.5970   3.2520 0.000000 0.000000 
1 1 1   53    0    7 o   8.2950   3.2510   8.2950   3.2510   8.2950   3.2510 0.000000 0.000000 
1 1 1   53    0    8 o   9.3160   3.3990   9.3160   3.3990   9.3160   3.3990 0.000000 0.000000 
1 1 1   53    0    9 o   6.7130   2.9550   6.7130   2.9550   6.7130   2.9550 0.000000 0.000000 
1 1 1   53    0   10 f   6.1290   2.8200   6.1290   2.8200   6.1290   2.8200 0.000000 0.000000 
1 1 1   53    0   11 o   26.540   1.4430   26.540   1.4430   26.540   1.4430 0.000000 0.000000 
1 1 1   53    0   12 o   7.6670   3.1280   7.6670   3.1280   7.6670   3.1280 0.000000 0.000000 
1 1 1   53    0   13 o   8.0630   3.1820   8.0630   3.1820   8.0630   3.1820 0.000000 0.000000 
1 1 1   53    0   14 o   15.280   2.4680   15.280   2.4680   15.280   2.4680 0.000000 0.000000 
1 1 1   53    0   15 o   22.550   2.2880   22.550   2.2880   22.550   2.2880 0.000000 0.000000 
1 1 1   53    0   16 o   76.360   0.9565   76.360   0.9565   76.360   0.9565 0.000000 0.000000 
1 1 1   53    0   17 o   11.480   3.6450   11.480   3.6450   11.480   3.6450 0.000000 0.000000 
1 1 1   53    0   18 o   40.610   1.2720   40.610   1.2720   40.610   1.2720 0.000000 0.000000 
1 1 1   53    0   19 o   10.640   3.1990   10.640   3.1990   10.640   3.1990 0.000000 0.000000 
1 1 1   53    0   20 o   51.800   0.9967   51.800   0.9967   51.800   0.9967 0.000000 0.000000 
1 1 1   53    0   21 o   4.6480   2.2720   4.6480   2.2720   4.6480   2.2720 0.000000 0.000000 
1 1 1   53    0   22 o   41.340   0.9688   41.340   0.9688   41.340   0.9688 0.000000 0.000000 
1 1 1   53    0   23 o   5.6980   2.6180   5.6980   2.6180   5.6980   2.6180 0.000000 0.000000 
1 1 1   53    0   24 f   12.910   2.7600   12.910   2.7600   12.910   2.7600 0.000000 0.000000 
1 1 1   53    0   25 o   20.090   1.7670   20.090   1.7670   20.090   1.7670 0.000000 0.000000 
1 1 1   53    0   26 o   18.160   1.9660   18.160   1.9660   18.160   1.9660 0.000000 0.000000 
1 1 1   53    1    0 o   4.6610   2.2960   4.6610   2.2960   4.6610   2.2960 0.000000 0.000000 
1 1 1   53    1    1 o   6.9070   2.1490   6.7660   2.9690   7.0480   3.1080 -0.2813000 4.298000 
1 1 1   53    1    2 o   7.8030   2.2200   6.9570   3.0150   8.6490   3.2600 -1.692000 4.441000 
1 1 1   53    1    3 o   13.010   2.1250   12.950   2.9890   13.060   3.0210 -0.1125000 4.250000 
1 1 1   53    1    4 o   5.2830   1.7730   4.8030   2.3480   5.7640   2.6560 -0.9604000 3.545000 
1 1 1   53    1    5 o   23.500   1.1270   23.960   1.5690   23.030   1.6180 0.9269000 2.254000 
1 1 1   53    1    6 o   18.020   1.4980   19.360   1.9440   16.690   2.2790 2.668000 2.995000 
1 1 1   53    1    7 o   9.0960   2.3320   9.1390   3.3360   9.0540   3.2590 0.8484000E-01 4.664000 
1 1 1   53    1    8 o   9.9030   2.1960   12.290   3.1050   7.5130   3.1070 4.780000 4.393000 
1 1 1   53    1    9 o   19.720   1.4540   20.700   1.9930   18.730   2.1170 1.972000 2.908000 
1 1 1   53    1   10 o   14.020   1.9410   14.140   2.7490   13.900   2.7410 0.2443000 3.882000 
1 1 1   53    1   11 o   18.740   1.4940   18.570   2.1460   18.900   2.0780 -0.3280000 2.987000 
1 1 1   53    1   12 o   14.750   1.8960   14.570   2.7340   14.930   2.6290 -0.3626000 3.793000 
1 1 1   53    1   13 o   16.620   1.6090   16.760   2.2070   16.480   2.3430 0.2736000 3.219000 
1 1 1   53    1   14 o   22.920   1.1840   22.180   1.7020   23.660   1.6470 -1.480000 2.368000 
1 1 1   53    1   15 o   29.840   1.0610   32.580   1.5560   27.100   1.4430 5.484000 2.122000 
1 1 1   53    1   16 o   57.880   0.7594   58.410   1.0840   57.350   1.0640 1.062000 1.519000 
1 1 1   53    1   17 o   5.7900   2.7090  ?   ?    5.7900   2.7090      ?      ? 
1 1 1   53    1   18 o   34.840   0.8212   33.740   1.1830   35.950   1.1390 -2.211000 1.642000 
1 1 1   53    1   19 o   8.5360   2.2770   7.2390   3.0750   9.8330   3.3590 -2.593000 4.554000 
1 1 1   53    1   20 o   37.390   0.7754   37.550   1.0940   37.230   1.0990 0.3234000 1.551000 
1 1 1   53    1   21 o   9.4530   2.3380   9.3630   3.3160   9.5430   3.2970 -0.1803000 4.677000 
1 1 1   53    1   22 o   23.420   1.1310   23.110   1.6210   23.730   1.5770 -0.6222000 2.261000 
1 1 1   53    1   23 o   10.710   2.1870   11.460   3.0130   9.9560   3.1700 1.501000 4.373000 
1 1 1   53    1   24 o   16.000   1.5640   16.600   2.1280   15.390   2.2920 1.210000 3.128000 
1 1 1   53    1   25 o   11.940   2.0550   11.530   2.9350   12.360   2.8780 -0.8353000 4.110000 
1 1 1   53    1   26 o   9.6950   2.0430   7.0430   2.9570   12.350   2.8210 -5.304000 4.087000 
1 1 1   53    2    0 o   5.1680   2.4940   5.1680   2.4940   5.1680   2.4940 0.000000 0.000000 
1 1 1   53    2    1 o   9.1050   2.2570   7.3560   3.0670   10.850   3.3120 -3.499000 4.514000 
1 1 1   53    2    2 o   27.120   1.0390   26.220   1.5150   28.010   1.4210 -1.786000 2.077000 
1 1 1   53    2    3 o   15.800   1.8050   15.030   2.7020   16.570   2.3950 -1.534000 3.611000 
1 1 1   53    2    4 o   8.8580   2.2730   9.6230   3.2190   8.0930   3.2100 1.529000 4.546000 
1 1 1   53    2    5 f   23.680   1.1560   23.720   1.6180   23.640   1.6520 0.8210000E-01 2.313000 
1 1 1   53    2    6 o   20.120   1.3750   20.220   1.9260   20.020   1.9630 0.1927000 2.750000 
1 1 1   53    2    7 o   21.710   1.3260   23.420   1.6720   20.000   2.0590 3.413000 2.652000 
1 1 1   53    2    8 o   27.660   1.0650   27.390   1.5170   27.920   1.4960 -0.5364000 2.130000 
1 1 1   53    2    9 o   38.510   0.7824   37.790   1.0900   39.240   1.1230 -1.445000 1.565000 
1 1 1   53    2   10 o   13.720   2.0510   10.740   3.2740   16.700   2.4700 -5.960000 4.101000 
1 1 1   53    2   11 o   15.570   1.8980   19.710   1.9800   11.420   3.2380 8.291000 3.795000 
1 1 1   53    2   12 o   21.530   1.2970   22.900   1.7330   20.160   1.9310 2.741000 2.595000 
1 1 1   53    2   13 o   15.660   1.7720   17.200   2.3170   14.120   2.6830 3.073000 3.545000 
1 1 1   53    2   14 o   36.300   0.8491   37.600   1.3000   35.000   1.0930 2.598000 1.698000 
1 1 1   53    2   15 o   21.680   1.4460   23.820   2.0190   19.540   2.0710 4.274000 2.892000 
1 1 1   53    2   16 o   32.450   1.0750   27.920   1.7880   36.980   1.1930 -9.064000 2.149000 
1 1 1   53    2   17 o   4.9220   2.4450   4.9220   2.4450  ?   ?       ?      ? 
1 1 1   53    2   18 f   31.690   0.9715   31.760   1.4810   31.620   1.2570 0.1377000 1.943000 
1 1 1   53    2   19 o   12.190   2.2160   13.270   2.9490   11.110   3.3100 2.158000 4.433000 
1 1 1   53    2   20 o   26.860   1.0170   26.670   1.4170   27.060   1.4590 -0.3898000 2.034000 
1 1 1   53    2   21 o   13.100   2.0220   12.670   2.8840   13.530   2.8340 -0.8686000 4.043000 
1 1 1   53    2   22 o   11.700   2.0350   9.5900   3.0790   13.820   2.6630 -4.230000 4.070000 
1 1 1   53    2   23 o   17.600   1.4270   17.920   1.9680   17.290   2.0670 0.6379000 2.854000 
1 1 1   53    2   24 o   14.340   1.7400   13.850   2.4780   14.840   2.4440 -0.9853000 3.480000 
1 1 1   53    2   25 o   8.2010   2.1850   8.0470   3.0790   8.3540   3.0990 -0.3073000 4.369000 
1 1 1   53    2   26 o   5.4350   1.7960   4.7830   2.3060   6.0870   2.7540 -1.305000 3.592000 
1 1 1   53    3    0 o   11.560   3.2300   11.560   3.2300   11.560   3.2300 0.000000 0.000000 
1 1 1   53    3    1 o   24.160   1.1800   23.450   1.7530   24.870   1.5810 -1.416000 2.360000 
1 1 1   53    3    2 o   22.590   1.2380   23.090   1.7100   22.080   1.7910 1.015000 2.476000 
1 1 1   53    3    3 o   16.060   1.7580   16.590   2.3790   15.540   2.5880 1.047000 3.515000 
1 1 1   53    3    4 o   12.140   1.9720   16.550   2.4400   7.7250   3.0990 8.824000 3.944000 
1 1 1   53    3    5 o   22.800   1.1890   24.200   1.5560   21.400   1.7980 2.803000 2.378000 
1 1 1   53    3    6 o   23.600   1.1760   22.850   1.7150   24.340   1.6090 -1.481000 2.352000 
1 1 1   53    3    7 o   13.170   2.1640   13.780   3.0300   12.550   3.0900 1.222000 4.327000 
1 1 1   53    3    8 o   36.490   0.8351   36.750   1.1810   36.240   1.1810 0.5095000 1.670000 
1 1 1   53    3    9 o   34.370   0.8563   35.160   1.2190   33.590   1.2030 1.570000 1.713000 
1 1 1   53    3   10 o   9.6480   2.2730   10.960   3.2500   8.3350   3.1800 2.626000 4.547000 
1 1 1   53    3   11 o   18.610   1.4760   17.720   2.2020   19.510   1.9680 -1.793000 2.953000 
1 1 1   53    3   12 o   25.980   1.0660   25.000   1.5630   26.950   1.4510 -1.955000 2.133000 
1 1 1   53    3   13 o   7.8890   2.1990   6.8430   2.9520   8.9360   3.2600 -2.093000 4.398000 
1 1 1   53    3   14 o   25.760   1.1910   27.970   1.6920   23.550   1.6760 4.421000 2.381000 
1 1 1   53    3   15 o   11.050   2.1510   8.2380   3.2440   13.860   2.8260 -5.622000 4.302000 
1 1 1   53    3   16 o   27.220   1.3140   22.630   2.2150   31.810   1.4120 -9.177000 2.627000 
1 1 1   53    3   17 o   7.7060   3.3060   7.7060   3.3060  ?   ?       ?      ? 
1 1 1   53    3   18 o   15.850   1.9640   13.560   3.2470   18.140   2.2110 -4.583000 3.928000 
1 1 1   53    3   19 o   19.010   1.4330   18.080   2.1100   19.930   1.9390 -1.842000 2.865000 
1 1 1   53    3   20 o   14.540   1.9190   16.010   2.4580   13.080   2.9470 2.935000 3.838000 
1 1 1   53    3   21 o   15.370   1.7510   16.180   2.3650   14.550   2.5820 1.634000 3.502000 
1 1 1   53    3   22 o   16.540   1.5960   16.560   2.2840   16.520   2.2280 0.3912000E-01 3.191000 
1 1 1   53    3   23 o   22.610   1.0940   21.760   1.5760   23.460   1.5190 -1.705000 2.189000 
1 1 1   53    3   24 o   10.850   2.1390   11.700   2.9550  10.0000   3.0930 1.698000 4.277000 
1 1 1   53    3   25 o   9.0620   2.0580   6.5690   2.8310   11.560   2.9870 -4.986000 4.116000 
1 1 1   53    3   26 o   8.3370   2.1240   9.9180   3.1120   6.7560   2.8910 3.162000 4.248000 
1 1 1   53    4    0 o   14.310   2.7200   14.310   2.7200   14.310   2.7200 0.000000 0.000000 
1 1 1   53    4    1 o   9.0610   2.2220   7.0170   2.9900   11.110   3.2880 -4.088000 4.444000 
1 1 1   53    4    2 o   9.0010   2.2600   10.910   3.3350   7.0940   3.0520 3.813000 4.520000 
1 1 1   53    4    3 o   15.620   1.8670   14.670   2.8350   16.570   2.4310 -1.894000 3.734000 
1 1 1   53    4    4 o   8.3860   2.2250   7.0180   2.9950   9.7540   3.2920 -2.736000 4.451000 
1 1 1   53    4    5 o   26.780   1.0190   27.010   1.4670   26.560   1.4150 0.4412000 2.038000 
1 1 1   53    4    6 o   35.600   0.8040   36.230   1.1210   34.970   1.1530 1.263000 1.608000 
1 1 1   53    4    7 o   18.440   1.5300   18.460   2.1630   18.410   2.1650 0.5967000E-01 3.061000 
1 1 1   53    4    8 o   24.100   1.1890   25.250   1.6190   22.940   1.7400 2.310000 2.377000 
1 1 1   53    4    9 o   13.440   2.0930   11.350   3.2540   15.530   2.6350 -4.180000 4.187000 
1 1 1   53    4   10 o   14.620   1.9140   15.240   2.6110   13.990   2.7990 1.254000 3.827000 
1 1 1   53    4   11 o   17.310   1.6080   17.880   2.2230   16.730   2.3230 1.151000 3.216000 
1 1 1   53    4   12 o   32.440   0.8845   32.430   1.2630   32.450   1.2380 -0.1884000E-01 1.769000 
1 1 1   53    4   13 o   9.7390   2.2370   8.6870   3.1900   10.790   3.1370 -2.105000 4.474000 
1 1 1   53    4   14 f   28.320   1.0560   28.600   1.6330   28.040   1.3390 0.5674000 2.112000 
1 1 1   53    4   15 o   7.8860   2.2920   7.1960   3.2260   8.5760   3.2570 -1.380000 4.584000 
1 1 1   53    4   16 o   26.450   1.0760   26.920   1.4310   25.980   1.6060 0.9425000 2.151000 
1 1 1   53    4   17 o   5.7530   1.9170   6.4000   2.9500   5.1050   2.4490 1.295000 3.834000 
1 1 1   53    4   18 o   19.630   1.6260   23.190   1.9020   16.070   2.6380 7.125000 3.252000 
1 1 1   53    4   19 o   18.100   1.5630   19.750   1.9040   16.440   2.4790 3.311000 3.126000 
1 1 1   53    4   20 o   24.610   1.1120   26.990   1.4550   22.220   1.6820 4.761000 2.224000 
1 1 1   53    4   21 o   19.080   1.4160   17.900   2.1100   20.250   1.8880 -2.350000 2.832000 
1 1 1   53    4   22 o   13.380   1.9000   11.350   2.9670   15.400   2.3740 -4.040000 3.799000 
1 1 1   53    4   23 o   19.600   1.2700   19.510   1.7910   19.700   1.8010 -0.1950000 2.540000 
1 1 1   53    4   24 o   17.560   1.4110   18.290   1.8900   16.840   2.0970 1.453000 2.823000 
1 1 1   53    4   25 o   7.6160   2.1340   7.1890   2.9600   8.0430   3.0750 -0.8536000 4.268000 
1 1 1   53    4   26 o   8.8230   2.2320   9.1060   3.1570   8.5400   3.1550 0.5662000 4.464000 
1 1 1   53    5    0 o   19.870   2.0550   19.870   2.0550   19.870   2.0550 0.000000 0.000000 
1 1 1   53    5    1 o   6.8960   2.1070   7.6800   3.1630   6.1130   2.7840 1.568000 4.214000 
1 1 1   53    5    2 o   20.420   1.3290   20.640   1.8480   20.200   1.9110 0.4470000 2.658000 
1 1 1   53    5    3 o   5.9710   1.9310   5.5620   2.6170   6.3810   2.8390 -0.8186000 3.862000 
1 1 1   53    5    4 o   18.670   1.4490   19.290   2.0000   18.050   2.0960 1.243000 2.897000 
1 1 1   53    5    5 o   17.360   1.5540   17.300   2.1330   17.410   2.2610 -0.1115000 3.108000 
1 1 1   53    5    6 o   36.990   0.7812   37.300   1.1020   36.680   1.1080 0.6127000 1.562000 
1 1 1   53    5    7 o   14.770   1.9660   15.000   2.7070   14.540   2.8510 0.4580000 3.932000 
1 1 1   53    5    8 o   15.940   1.8350   16.920   2.3900   14.970   2.7860 1.946000 3.671000 
1 1 1   53    5    9 o   8.8740   2.3070   8.6370   3.2390   9.1110   3.2850 -0.4739000 4.613000 
1 1 1   53    5   10 o   22.450   1.2100   22.230   1.7360   22.660   1.6870 -0.4321000 2.421000 
1 1 1   53    5   11 f   21.530   1.2900   20.810   1.9060   22.260   1.7390 -1.450000 2.581000 
1 1 1   53    5   12 o   18.130   1.4920   17.540   2.1840   18.730   2.0330 -1.193000 2.984000 
1 1 1   53    5   13 o   6.3130   2.0010   5.3200   2.5750   7.3070   3.0640 -1.987000 4.003000 
1 1 1   53    5   14 o   46.590   0.7176   47.990   1.0920   45.180   0.9313 2.803000 1.435000 
1 1 1   53    5   15 o   12.460   2.1620   9.2930   3.5790   15.620   2.4250 -6.325000 4.323000 
1 1 1   53    5   16 o   30.100   1.1760   30.550   1.7010   29.640   1.6250 0.9054000 2.352000 
1 1 1   53    5   17 o   12.390   2.1550   10.730   3.2030   14.050   2.8830 -3.319000 4.309000 
1 1 1   53    5   18 o   12.480   2.0710   10.150   3.1770   14.810   2.6570 -4.653000 4.142000 
1 1 1   53    5   19 o   8.3000   2.1970   9.3440   3.1910   7.2550   3.0210 2.089000 4.394000 
1 1 1   53    5   20 o   18.090   1.4610   18.570   1.9790   17.620   2.1490 0.9450000 2.921000 
1 1 1   53    5   21 o   22.050   1.1670   21.930   1.7240   22.180   1.5720 -0.2524000 2.333000 
1 1 1   53    5   22 o   14.540   1.7810   16.960   2.0620   12.110   2.9040 4.850000 3.562000 
1 1 1   53    5   23 o   20.780   1.1710   21.270   1.5920   20.290   1.7180 0.9798000 2.342000 
1 1 1   53    5   24 o   18.910   1.2900   18.800   1.7750   19.020   1.8710 -0.2206000 2.579000 
1 1 1   53    5   25 o   10.190   1.9890   13.090   2.6590   7.2980   2.9590 5.789000 3.979000 
1 1 1   53    5   26 o   7.9620   2.1750   8.4120   3.1150   7.5110   3.0360 0.9001000 4.350000 
1 1 1   53    6    0 o   5.6970   2.6500   5.6970   2.6500   5.6970   2.6500 0.000000 0.000000 
1 1 1   53    6    1 o   10.670   2.2850   11.480   3.1810   9.8690   3.2810 1.607000 4.570000 
1 1 1   53    6    2 o   23.620   1.2260   23.250   1.7560   23.990   1.7100 -0.7436000 2.452000 
1 1 1   53    6    3 o   21.700   1.3070   22.620   1.7680   20.790   1.9260 1.835000 2.614000 
1 1 1   53    6    4 o   13.360   2.0700   11.670   3.1880   15.040   2.6410 -3.368000 4.140000 
1 1 1   53    6    5 f   8.9530   2.2950   8.9870   3.2740   8.9200   3.2170 0.6705000E-01 4.590000 
1 1 1   53    6    6 o   18.710   1.4650   18.620   2.0790   18.800   2.0660 -0.1890000 2.931000 
1 1 1   53    6    7 o   18.830   1.5180   17.380   2.3720   20.270   1.8940 -2.888000 3.036000 
1 1 1   53    6    8 o   33.290   0.8903   33.830   1.2590   32.740   1.2590 1.090000 1.781000 
1 1 1   53    6    9 o   6.6950   2.0680   7.4180   3.0940   5.9710   2.7460 1.446000 4.137000 
1 1 1   53    6   10 o   17.510   1.6150   16.970   2.3840   18.040   2.1800 -1.068000 3.231000 
1 1 1   53    6   11 o   24.350   1.1190   23.520   1.6420   25.180   1.5210 -1.665000 2.238000 
1 1 1   53    6   12 o   25.150   1.1350   26.420   1.5440   23.880   1.6650 2.538000 2.271000 
1 1 1   53    6   13 o   7.2300   2.0640   5.5970   2.6230   8.8630   3.1870 -3.265000 4.128000 
1 1 1   53    6   14 o   28.070   0.9545   27.750   1.3760   28.380   1.3230 -0.6257000 1.909000 
1 1 1   53    6   15 o   19.530   1.9850   20.040   2.4490   19.030   3.1250 1.007000 3.970000 
1 1 1   53    6   16 o   10.900   3.6950   10.900   3.6950  ?   ?       ?      ? 
1 1 1   53    6   17 o   22.400   1.1830   24.520   1.4990   20.290   1.8300 4.234000 2.366000 
1 1 1   53    6   18 o   21.070   1.3480   18.330   1.9730   23.820   1.8370 -5.483000 2.696000 
1 1 1   53    6   19 o   13.210   2.0250   14.750   2.5680   11.660   3.1320 3.090000 4.050000 
1 1 1   53    6   20 o   8.2240   2.1170   6.2790   2.8380   10.170   3.1420 -3.891000 4.234000 
1 1 1   53    6   21 o   26.820   1.0130   28.020   1.3610   25.610   1.5000 2.403000 2.025000 
1 1 1   53    6   22 o   15.450   1.7200   12.240   2.8850   18.650   1.8740 -6.414000 3.440000 
1 1 1   53    6   23 o   16.710   1.5250   15.760   2.2570   17.670   2.0520 -1.910000 3.050000 
1 1 1   53    6   24 o   16.570   1.4730   15.940   2.1350   17.200   2.0300 -1.258000 2.945000 
1 1 1   53    6   25 o   12.750   2.0200   11.230   3.1210   14.270   2.5640 -3.033000 4.039000 
1 1 1   53    6   26 o   24.380   1.3150   24.690   2.1640   24.070   1.4940 0.6213000 2.630000 
1 1 1   53    7    0 o   27.860   1.4470   27.860   1.4470   27.860   1.4470 0.000000 0.000000 
1 1 1   53    7    1 o   23.070   1.2070   22.200   1.7580   23.940   1.6540 -1.746000 2.414000 
1 1 1   53    7    2 o   13.990   2.0280   12.180   3.1650   15.800   2.5370 -3.624000 4.056000 
1 1 1   53    7    3 o   44.240   0.6991   44.260   1.0150   44.210   0.9620 0.5504000E-01 1.398000 
1 1 1   53    7    4 o   18.310   1.4790   18.690   2.0810   17.930   2.1020 0.7534000 2.958000 
1 1 1   53    7    5 o   21.540   1.2500   22.680   1.6880   20.390   1.8430 2.293000 2.499000 
1 1 1   53    7    6 o   13.820   1.9780   13.240   2.9170   14.410   2.6720 -1.167000 3.956000 
1 1 1   53    7    7 o   48.630   0.6589   48.310   0.9358   48.950   0.9278 -0.6400000 1.318000 
1 1 1   53    7    8 f   32.930   0.8735   32.230   1.2640   33.630   1.2060 -1.399000 1.747000 
1 1 1   53    7    9 o   18.400   1.5490   19.190   2.0910   17.600   2.2870 1.583000 3.099000 
1 1 1   53    7   10 o   29.400   0.9436   30.360   1.3170   28.440   1.3520 1.921000 1.887000 
1 1 1   53    7   11 o   33.740   0.8664   32.270   1.2940   35.220   1.1520 -2.955000 1.733000 
1 1 1   53    7   12 o   45.640   0.7350   46.160   1.1460   45.110   0.9208 1.050000 1.470000 
1 1 1   53    7   13 o   12.870   2.0790   14.040   2.6970   11.700   3.1650 2.340000 4.158000 
1 1 1   53    7   14 o   20.680   1.9330   16.150   3.5570   25.220   1.5150 -9.071000 3.866000 
1 1 1   53    7   15 o   22.130   1.2560   22.620   1.7580   21.640   1.7940 0.9751000 2.512000 
1 1 1   53    7   16 o   5.6630   1.8440   6.5430   2.8510   4.7830   2.3390 1.760000 3.688000 
1 1 1   53    7   17 o   19.510   1.6800   20.450   2.2450   18.570   2.4990 1.882000 3.359000 
1 1 1   53    7   18 o   11.530   2.2050   12.540   3.0470   10.510   3.1880 2.033000 4.410000 
1 1 1   53    7   19 o   7.6980   2.1420   8.7500   3.1450   6.6460   2.9100 2.104000 4.284000 
1 1 1   53    7   20 o   24.180   1.0960   22.720   1.6380   25.640   1.4580 -2.928000 2.193000 
1 1 1   53    7   21 o   21.110   1.1760   21.270   1.7170   20.960   1.6060 0.3037000 2.351000 
1 1 1   53    7   22 o   21.150   1.1680   21.000   1.6700   21.310   1.6320 -0.3066000 2.335000 
1 1 1   53    7   23 o   10.380   2.1110   9.9810   3.0190   10.780   2.9500 -0.8042000 4.221000 
1 1 1   53    7   24 o   16.690   1.5560   14.300   2.4680   19.070   1.8960 -4.769000 3.112000 
1 1 1   53    7   25 o   15.780   1.6160   15.000   2.4790   16.560   2.0730 -1.558000 3.232000 
1 1 1   53    8    0 o   42.020   1.0370   42.020   1.0370   42.020   1.0370 0.000000 0.000000 
1 1 1   53    8    1 o   17.640   1.6240   15.860   2.5900   19.430   1.9600 -3.567000 3.248000 
1 1 1   53    8    2 o   16.340   1.7090   18.560   2.0790   14.110   2.7140 4.449000 3.419000 
1 1 1   53    8    3 o   29.730   0.9453   31.260   1.2730   28.200   1.3980 3.069000 1.891000 
1 1 1   53    8    4 o   27.710   1.0210   28.010   1.4040   27.410   1.4810 0.6032000 2.041000 
1 1 1   53    8    5 o   18.490   1.5110   17.280   2.2420   19.700   2.0260 -2.428000 3.022000 
1 1 1   53    8    6 o   25.030   1.1240   24.130   1.6110   25.930   1.5670 -1.806000 2.247000 
1 1 1   53    8    7 o   42.250   0.7287   40.720   1.0520   43.770   1.0090 -3.056000 1.457000 
1 1 1   53    8    8 f   11.590   2.2590   13.070   3.0120   10.110   3.3680 2.965000 4.518000 
1 1 1   53    8    9 o   31.820   0.9054   32.690   1.2440   30.950   1.3150 1.739000 1.811000 
1 1 1   53    8   10 o   36.810   0.8286   36.960   1.1600   36.660   1.1830 0.3012000 1.657000 
1 1 1   53    8   11 o   26.220   1.0870   24.890   1.6320   27.560   1.4360 -2.670000 2.174000 
1 1 1   53    8   12 o   36.530   0.8754   37.990   1.3150   35.070   1.1560 2.924000 1.751000 
1 1 1   53    8   13 o   20.430   1.3550   18.880   2.0880   21.980   1.7290 -3.098000 2.711000 
1 1 1   53    8   14 o   15.780   1.9920   16.380   2.6740   15.170   2.9530 1.209000 3.984000 
1 1 1   53    8   15 o   19.190   1.6190   18.190   2.1560   20.200   2.4170 -2.015000 3.239000 
1 1 1   53    8   16 f   24.250   1.1680   25.990   1.5490   22.510   1.7490 3.482000 2.336000 
1 1 1   53    8   17 o   18.810   1.4290   17.180   2.1490   20.440   1.8850 -3.258000 2.859000 
1 1 1   53    8   18 o   10.260   2.1860   11.160   3.0200   9.3670   3.1610 1.790000 4.372000 
1 1 1   53    8   19 o   27.190   0.9592   25.620   1.4150   28.760   1.2960 -3.140000 1.918000 
1 1 1   53    8   20 o   29.620   0.8918   28.910   1.3030   30.320   1.2180 -1.403000 1.784000 
1 1 1   53    8   21 o   18.050   1.4370   19.960   1.7860   16.150   2.2520 3.813000 2.874000 
1 1 1   53    8   22 o   12.110   1.9910   14.630   2.5300   9.5820   3.0730 5.049000 3.981000 
1 1 1   53    8   23 o   12.280   1.9990   12.860   2.6400   11.710   3.0040 1.143000 3.999000 
1 1 1   53    8   24 o   20.160   1.2380   21.420   1.6530   18.900   1.8440 2.524000 2.477000 
1 1 1   53    8   25 o   16.340   1.5550   17.110   2.0230   15.560   2.3620 1.550000 3.110000 
1 1 1   53    9    0 o   8.6330   3.1760   8.6330   3.1760   8.6330   3.1760 0.000000 0.000000 
1 1 1   53    9    1 o   11.490   2.1470   8.9080   3.2300   14.070   2.8290 -5.164000 4.293000 
1 1 1   53    9    2 o   9.5140   2.3100   10.850   3.2920   8.1780   3.2430 2.672000 4.621000 
1 1 1   53    9    3 o   13.410   2.0870   13.630   2.9250   13.180   2.9770 0.4460000 4.174000 
1 1 1   53    9    4 o   14.060   2.0120   11.550   3.2370   16.560   2.3910 -5.016000 4.024000 
1 1 1   53    9    5 o   13.860   1.9960   12.560   3.0670   15.160   2.5570 -2.597000 3.993000 
1 1 1   53    9    6 o   23.710   1.1670   24.970   1.6010   22.450   1.6980 2.525000 2.334000 
1 1 1   53    9    7 o   19.330   1.4000   18.890   2.0580   19.770   1.8990 -0.8766000 2.800000 
1 1 1   53    9    8 o   10.240   2.2730   9.2650   3.2670   11.220   3.1600 -1.959000 4.545000 
1 1 1   53    9    9 o   33.290   0.8574   35.140   1.1640   31.450   1.2600 3.696000 1.715000 
1 1 1   53    9   10 o   10.720   2.1530   8.0120   3.2040   13.420   2.8780 -5.410000 4.307000 
1 1 1   53    9   11 o   18.920   1.4670   17.920   2.1620   19.920   1.9850 -2.005000 2.935000 
1 1 1   53    9   12 o   18.770   1.5530   20.480   1.9920   17.050   2.3850 3.427000 3.107000 
1 1 1   53    9   13 o   28.150   1.4150   25.370   1.8940   30.930   2.1020 -5.563000 2.829000 
1 1 1   53    9   14 o   24.520   1.3220   28.060   1.7240   20.990   2.0040 7.073000 2.644000 
1 1 1   53    9   15 o   26.550   1.0490   27.520   1.4680   25.570   1.5000 1.953000 2.099000 
1 1 1   53    9   16 o   30.670   0.9032   30.520   1.3050   30.810   1.2500 -0.2942000 1.806000 
1 1 1   53    9   17 o   11.820   2.1250   11.740   2.9390   11.910   3.0710 -0.1678000 4.251000 
1 1 1   53    9   18 f   21.290   1.2020   20.270   1.7720   22.300   1.6250 -2.022000 2.404000 
1 1 1   53    9   19 o   34.770   0.7919   34.040   1.1280   35.490   1.1120 -1.452000 1.584000 
1 1 1   53    9   20 o   23.840   1.0790   23.850   1.5300   23.830   1.5220 0.1993000E-01 2.158000 
1 1 1   53    9   21 o   16.500   1.5070   16.380   2.1820   16.620   2.0800 -0.2387000 3.015000 
1 1 1   53    9   22 o   6.3820   1.9540   6.5390   2.7900   6.2240   2.7370 0.3154000 3.908000 
1 1 1   53    9   23 o   7.2080   2.0780   7.0500   2.9140   7.3660   2.9620 -0.3160000 4.155000 
1 1 1   53    9   24 f   17.180   1.4610   15.610   2.1760   18.740   1.9510 -3.128000 2.923000 
1 1 1   53   10    0 o   8.0480   3.1890   8.0480   3.1890   8.0480   3.1890 0.000000 0.000000 
1 1 1   53   10    1 o   9.7240   2.3190   10.040   3.2840   9.4050   3.2760 0.6386000 4.639000 
1 1 1   53   10    2 o   20.100   1.4290   18.010   2.2580   22.190   1.7520 -4.180000 2.858000 
1 1 1   53   10    3 o   16.260   1.7410   18.100   2.2440   14.410   2.6630 3.684000 3.482000 
1 1 1   53   10    4 o   11.430   2.2180   10.650   3.2640   12.200   3.0040 -1.545000 4.436000 
1 1 1   53   10    5 o   9.4010   2.2910   8.9530   3.2490   9.8480   3.2300 -0.8942000 4.581000 
1 1 1   53   10    6 o   17.140   1.5930   16.830   2.2980   17.440   2.2080 -0.6139000 3.187000 
1 1 1   53   10    7 o   6.7250   2.0740   6.4550   2.8730   6.9940   2.9930 -0.5393000 4.149000 
1 1 1   53   10    8 o   8.0850   2.2140   9.1360   3.2660   7.0340   2.9920 2.102000 4.429000 
1 1 1   53   10    9 o   31.280   0.9153   31.760   1.2820   30.790   1.3070 0.9723000 1.831000 
1 1 1   53   10   10 o   7.1650   2.1290   7.6930   3.1050   6.6360   2.9130 1.057000 4.257000 
1 1 1   53   10   11 o   15.840   1.7620   14.990   2.6130   16.700   2.3650 -1.718000 3.524000 
1 1 1   53   10   12 o   15.760   1.9650   10.750   3.5070   20.760   1.7720 -10.01000 3.929000 
1 1 1   53   10   13 o   11.290   2.2480   14.720   3.1930   7.8510   3.1660 6.869000 4.496000 
1 1 1   53   10   14 o   29.890   1.0720   32.210   1.6420   27.570   1.3800 4.639000 2.144000 
1 1 1   53   10   15 o   10.590   2.2020   8.3570   3.2010   12.830   3.0230 -4.473000 4.403000 
1 1 1   53   10   16 o   17.290   1.5220   16.080   2.2600   18.510   2.0390 -2.430000 3.044000 
1 1 1   53   10   17 o   16.940   1.5770   16.070   2.3230   17.820   2.1340 -1.751000 3.155000 
1 1 1   53   10   18 o   20.410   1.2860   19.640   1.8840   21.180   1.7510 -1.532000 2.572000 
1 1 1   53   10   19 o   21.620   1.1820   20.330   1.7610   22.920   1.5770 -2.589000 2.364000 
1 1 1   53   10   20 o   16.540   1.4680   17.410   1.9370   15.670   2.2060 1.739000 2.936000 
1 1 1   53   10   21 o   16.990   1.4030   16.760   2.0310   17.230   1.9360 -0.4747000 2.806000 
1 1 1   53   10   22 o   6.5480   1.9730   7.2360   2.9070   5.8600   2.6680 1.376000 3.946000 
1 1 1   53   10   23 o   5.6010   1.8170   6.3160   2.7720   4.8870   2.3490 1.429000 3.634000 
1 1 1   53   10   24 o   15.890   1.5740   16.300   2.0890   15.470   2.3570 0.8273000 3.149000 
1 1 1   53   11    0 o   9.1650   3.3550   9.1650   3.3550   9.1650   3.3550 0.000000 0.000000 
1 1 1   53   11    1 o   15.530   1.8280   15.160   2.7760   15.910   2.3780 -0.7507000 3.655000 
1 1 1   53   11    2 o   46.830   0.6516   47.860   0.9227   45.800   0.9202 2.056000 1.303000 
1 1 1   53   11    3 o   25.570   1.0670   26.160   1.4910   24.980   1.5280 1.182000 2.135000 
1 1 1   53   11    4 o   9.8550   2.3200   9.2610   3.2820   10.450   3.2810 -1.189000 4.641000 
1 1 1   53   11    5 o   11.660   2.2300   11.730   3.0620   11.590   3.2420 0.1368000 4.460000 
1 1 1   53   11    6 o   10.910   2.2170   12.840   2.9600   8.9790   3.3020 3.861000 4.434000 
1 1 1   53   11    7 o   19.690   1.3890   19.970   1.9170   19.410   2.0120 0.5568000 2.779000 
1 1 1   53   11    8 o   6.4560   2.0360   5.6930   2.6630   7.2180   3.0810 -1.525000 4.073000 
1 1 1   53   11    9 f   13.480   2.0310   16.500   2.4070   10.470   3.2730 6.034000 4.063000 
1 1 1   53   11   10 o   19.830   1.5850   20.000   2.3470   19.650   2.1310 0.3455000 3.171000 
1 1 1   53   11   11 o   28.230   1.0890   29.020   1.6250   27.440   1.4490 1.579000 2.177000 
1 1 1   53   11   12 o   5.6020   1.8690   6.9860   3.0850   4.2190   2.1110 2.768000 3.738000 
1 1 1   53   11   13 o   12.290   2.1020   16.720   2.8110   7.8650   3.1270 8.858000 4.205000 
1 1 1   53   11   14 o   21.340   1.4940   19.990   2.5360   22.690   1.5820 -2.697000 2.988000 
1 1 1   53   11   15 o   24.300   1.4170   24.830   2.0140   23.770   1.9940 1.067000 2.834000 
1 1 1   53   11   16 o   8.4660   2.1350   6.0320   2.7510   10.900   3.2650 -4.868000 4.270000 
1 1 1   53   11   17 o   13.370   1.9530   10.820   3.1070   15.920   2.3660 -5.108000 3.905000 
1 1 1   53   11   18 o   11.370   2.0900   10.270   3.0580   12.470   2.8510 -2.206000 4.181000 
1 1 1   53   11   19 o   14.650   1.6960   15.170   2.2460   14.120   2.5420 1.058000 3.392000 
1 1 1   53   11   20 o   8.2340   2.0770   6.5840   2.8290   9.8840   3.0410 -3.300000 4.154000 
1 1 1   53   11   21 o   19.420   1.2490   20.700   1.6300   18.140   1.8930 2.561000 2.498000 
1 1 1   53   11   22 o   10.470   2.0060   13.250   2.6950   7.6910   2.9730 5.561000 4.013000 
1 1 1   53   11   23 o   10.390   1.9820   7.3320   2.9350   13.450   2.6650 -6.116000 3.965000 
1 1 1   53   12    0 o   21.860   1.7180   21.860   1.7180   21.860   1.7180 0.000000 0.000000 
1 1 1   53   12    1 o   26.220   1.0590   26.750   1.5100   25.690   1.4850 1.057000 2.118000 
1 1 1   53   12    2 o   35.350   0.8127   35.710   1.1590   35.000   1.1400 0.7067000 1.625000 
1 1 1   53   12    3 o   19.870   1.4090   22.020   1.7010   17.710   2.2470 4.312000 2.818000 
1 1 1   53   12    4 o   14.440   1.9980   11.820   3.1970   17.070   2.3980 -5.246000 3.996000 
1 1 1   53   12    5 o   24.850   1.2340   25.860   1.8670   23.830   1.6150 2.033000 2.468000 
1 1 1   53   12    6 o   7.5030   2.1640   6.4110   2.8480   8.5950   3.2590 -2.184000 4.328000 
1 1 1   53   12    7 o   23.260   1.2790   25.810   1.8160   20.710   1.8020 5.105000 2.558000 
1 1 1   53   12    8 o   21.350   1.2560   22.050   1.7160   20.640   1.8330 1.407000 2.511000 
1 1 1   53   12    9 o   18.830   1.7350   19.850   2.4380   17.810   2.4690 2.039000 3.470000 
1 1 1   53   12   10 o   27.700   1.0200   30.540   1.2670   24.860   1.5990 5.677000 2.040000 
1 1 1   53   12   11 o   27.010   1.1490   27.580   1.7440   26.430   1.4950 1.154000 2.297000 
1 1 1   53   12   12 o   21.210   1.3020   19.670   1.9160   22.750   1.7640 -3.087000 2.604000 
1 1 1   53   12   13 o   12.840   2.0340   15.680   2.3990   10.010   3.2840 5.674000 4.067000 
1 1 1   53   12   14 o   13.810   1.9330   12.400   2.9920   15.230   2.4480 -2.832000 3.866000 
1 1 1   53   12   15 o   27.470   1.0170   27.090   1.4580   27.840   1.4180 -0.7528000 2.034000 
1 1 1   53   12   16 o   6.8530   2.0770   7.0090   2.9720   6.6970   2.9020 0.3120000 4.154000 
1 1 1   53   12   17 o   8.9580   2.0250   11.480   2.9070   6.4340   2.8200 5.048000 4.050000 
1 1 1   53   12   18 o   8.5710   2.0090   5.8050   2.6270   11.340   3.0410 -5.533000 4.019000 
1 1 1   53   12   19 o   7.0450   2.0770   6.7510   2.8800   7.3400   2.9940 -0.5887000 4.154000 
1 1 1   53   12   20 o   10.630   2.1080   10.200   3.0870   11.070   2.8730 -0.8687000 4.217000 
1 1 1   53   12   21 o   23.610   1.0240   23.080   1.5060   24.140   1.3870 -1.054000 2.048000 
1 1 1   53   12   22 o   19.350   1.2320   19.510   1.6930   19.190   1.7910 0.3211000 2.465000 
1 1 1   53   12   23 o   8.0740   2.1200   7.5140   2.9120   8.6350   3.0830 -1.122000 4.241000 
1 1 1   53   13    0 o   21.150   1.7940   21.150   1.7940   21.150   1.7940 0.000000 0.000000 
1 1 1   53   13    1 o   26.810   1.1130   25.240   1.7130   28.380   1.4220 -3.139000 2.227000 
1 1 1   53   13    2 o   28.570   1.1250   29.780   1.5590   27.360   1.6220 2.418000 2.250000 
1 1 1   53   13    3 o   9.8650   2.2110   8.0030   3.2060   11.730   3.0450 -3.725000 4.422000 
1 1 1   53   13    4 o   12.650   2.2120   15.940   2.9600   9.3680   3.2870 6.571000 4.423000 
1 1 1   53   13    5 o   20.100   1.4050   18.220   2.2430   21.990   1.6930 -3.768000 2.810000 
1 1 1   53   13    6 o   12.290   2.0400   8.4110   3.3670   16.170   2.3030 -7.761000 4.079000 
1 1 1   53   13    7 o   16.460   1.7970   15.710   2.8580   17.210   2.1770 -1.500000 3.593000 
1 1 1   53   13    8 o   38.700   0.8433   40.610   1.1730   36.800   1.2120 3.808000 1.687000 
1 1 1   53   13    9 o   10.280   2.4110   11.710   3.5650   8.8580   3.2460 2.852000 4.821000 
1 1 1   53   13   10 o   17.900   1.6840   19.140   2.4800   16.660   2.2790 2.480000 3.368000 
1 1 1   53   13   11 o   12.050   2.2850   15.010   2.9870   9.0950   3.4590 5.919000 4.570000 
1 1 1   53   13   12 o   28.240   0.9446   28.040   1.2750   28.450   1.3940 -0.4114000 1.889000 
1 1 1   53   13   13 o   8.9150   2.3960   10.250   3.6610   7.5760   3.0930 2.679000 4.792000 
1 1 1   53   13   14 f   21.350   1.2550   20.720   1.8110   21.980   1.7380 -1.263000 2.510000 
1 1 1   53   13   15 o   8.3970   2.1990   9.3550   3.1640   7.4390   3.0550 1.916000 4.398000 
1 1 1   53   13   16 o   9.0870   2.1790   10.590   3.1160   7.5810   3.0470 3.012000 4.359000 
1 1 1   53   13   17 o   6.5170   2.0060   6.7670   2.8740   6.2680   2.8000 0.4990000 4.012000 
1 1 1   53   13   18 o   23.170   1.0580   23.740   1.4000   22.600   1.5870 1.146000 2.117000 
1 1 1   53   13   19 o   6.4940   1.9220   4.9660   2.3770   8.0220   3.0200 -3.056000 3.843000 
1 1 1   53   13   20 o  10.0000   2.0440   7.7150   2.9920   12.290   2.7860 -4.575000 4.088000 
1 1 1   53   13   21 o   9.0020   2.0320   7.1490   2.9110   10.860   2.8370 -3.707000 4.065000 
1 1 1   53   13   22 o   10.920   2.0600   11.570   2.7860   10.280   3.0360 1.291000 4.121000 
1 1 1   53   14    0 o   17.680   2.3970   17.680   2.3970   17.680   2.3970 0.000000 0.000000 
1 1 1   53   14    1 o   27.130   1.1050   24.550   1.7450   29.710   1.3550 -5.158000 2.209000 
1 1 1   53   14    2 o   34.580   0.8336   36.560   1.1280   32.590   1.2270 3.974000 1.667000 
1 1 1   53   14    3 o   12.030   2.3980   14.730   3.1770   9.3310   3.5920 5.401000 4.795000 
1 1 1   53   14    4 o   31.680   0.8898   32.250   1.2610   31.100   1.2560 1.150000 1.780000 
1 1 1   53   14    5 o   21.210   1.4310   20.090   2.2730   22.330   1.7380 -2.237000 2.861000 
1 1 1   53   14    6 o   8.8530   2.3490   9.9540   3.5120   7.7530   3.1200 2.201000 4.698000 
1 1 1   53   14    7 o   12.310   2.4400   10.150   3.4320   14.470   3.4680 -4.319000 4.879000 
1 1 1   53   14    8 o   29.740   1.0820   30.340   1.5570   29.140   1.5050 1.192000 2.165000 
1 1 1   53   14    9 o   10.880   2.1950   11.810   2.9630   9.9460   3.2400 1.862000 4.391000 
1 1 1   53   14   10 o   21.300   1.2610   20.110   1.9240   22.500   1.6300 -2.385000 2.522000 
1 1 1   53   14   11 o   11.780   2.1220   10.530   3.1040   13.020   2.8940 -2.491000 4.244000 
1 1 1   53   14   12 o   23.020   1.1680   22.200   1.6980   23.840   1.6050 -1.646000 2.336000 
1 1 1   53   14   13 o   8.7570   2.2610   7.8900   3.0930   9.6240   3.3000 -1.734000 4.523000 
1 1 1   53   14   14 o   14.720   1.8030   14.890   2.4410   14.540   2.6540 0.3563000 3.606000 
1 1 1   53   14   15 o   9.6180   2.1550   11.440   3.0790   7.7990   3.0160 3.637000 4.310000 
1 1 1   53   14   16 o   7.7520   2.0630   5.8870   2.6780   9.6160   3.1380 -3.729000 4.126000 
1 1 1   53   14   17 o   12.000   2.0360   11.650   2.8330   12.360   2.9250 -0.7075000 4.072000 
1 1 1   53   14   18 o   12.010   2.0020   10.010   3.0200   14.010   2.6270 -4.002000 4.003000 
1 1 1   53   14   19 o   11.090   1.8330   15.110   2.2720   7.0680   2.8770 8.042000 3.666000 
1 1 1   53   14   20 o   6.4840   1.9570   7.6070   3.0180   5.3610   2.4910 2.246000 3.913000 
1 1 1   53   14   21 o   4.6320   1.5880   4.5180   2.2030   4.7470   2.2860 -0.2291000 3.175000 
1 1 1   53   15    0 o   26.690   1.6290   26.690   1.6290   26.690   1.6290 0.000000 0.000000 
1 1 1   53   15    1 o   32.940   0.9219   31.250   1.4150   34.630   1.1830 -3.385000 1.844000 
1 1 1   53   15    2 o   12.670   2.4500   12.870   3.4390   12.480   3.4890 0.3953000 4.899000 
1 1 1   53   15    3 o   12.380   2.1670   13.290   3.0300   11.470   3.1000 1.822000 4.335000 
1 1 1   53   15    4 o   34.300   0.8255   34.490   1.1990   34.110   1.1350 0.3794000 1.651000 
1 1 1   53   15    5 o   6.8540   2.0900   7.2050   3.0460   6.5030   2.8630 0.7013000 4.180000 
1 1 1   53   15    6 o   13.630   2.1440   15.390   2.9980   11.870   3.0650 3.522000 4.288000 
1 1 1   53   15    7 o   26.730   1.0020   28.250   1.3670   25.220   1.4660 3.030000 2.004000 
1 1 1   53   15    8 o   38.930   0.7103   39.030   1.0300   38.830   0.9782 0.2010000 1.421000 
1 1 1   53   15    9 o   9.2130   2.2440   8.9200   3.1810   9.5070   3.1670 -0.5876000 4.489000 
1 1 1   53   15   10 o   16.620   1.5570   15.420   2.4170   17.830   1.9620 -2.412000 3.114000 
1 1 1   53   15   11 o   15.110   1.7480   16.180   2.3500   14.040   2.5880 2.147000 3.496000 
1 1 1   53   15   12 o   21.730   1.2160   20.300   1.8750   23.160   1.5480 -2.860000 2.432000 
1 1 1   53   15   13 o   15.310   1.7810   14.470   2.5850   16.150   2.4500 -1.686000 3.562000 
1 1 1   53   15   14 o   29.860   0.8937   28.940   1.2710   30.790   1.2560 -1.853000 1.787000 
1 1 1   53   15   15 o   7.4730   2.1080   7.8560   3.0250   7.0900   2.9370 0.7666000 4.216000 
1 1 1   53   15   16 o   9.2910   2.1330   10.340   3.0010   8.2430   3.0310 2.097000 4.265000 
1 1 1   53   15   17 o   17.920   1.3720   16.670   2.0370   19.180   1.8390 -2.506000 2.745000 
1 1 1   53   15   18 o   13.680   1.8650   13.840   2.5530   13.520   2.7190 0.3277000 3.730000 
1 1 1   53   15   19 o   10.990   1.8940   14.100   2.4490   7.8740   2.8890 6.223000 3.787000 
1 1 1   53   15   20 o   6.2460   1.8960   5.7940   2.6290   6.6990   2.7340 -0.9047000 3.793000 
1 1 1   53   16    0 o   19.620   1.9590   19.620   1.9590   19.620   1.9590 0.000000 0.000000 
1 1 1   53   16    1 o   36.870   0.8585   36.390   1.2780   37.350   1.1470 -0.9578000 1.717000 
1 1 1   53   16    2 o   21.960   1.2560   21.450   1.8210   22.470   1.7300 -1.016000 2.512000 
1 1 1   53   16    3 o   18.630   1.4640   18.870   2.1690   18.390   1.9660 0.4808000 2.927000 
1 1 1   53   16    4 o   27.990   1.2610   30.450   1.5260   25.530   2.0070 4.920000 2.521000 
1 1 1   53   16    5 o   29.350   0.9583   26.990   1.4510   31.710   1.2520 -4.719000 1.917000 
1 1 1   53   16    6 o   23.630   1.6080   24.440   2.2000   22.830   2.3440 1.610000 3.215000 
1 1 1   53   16    7 o   11.470   2.1860   12.750   2.9450   10.190   3.2330 2.560000 4.373000 
1 1 1   53   16    8 o   38.340   0.7519   38.300   1.0790   38.370   1.0470 -0.6717000E-01 1.504000 
1 1 1   53   16    9 o   16.640   1.5440   15.750   2.2960   17.520   2.0640 -1.768000 3.088000 
1 1 1   53   16   10 o   24.130   1.1080   23.330   1.6560   24.920   1.4740 -1.593000 2.216000 
1 1 1   53   16   11 o   11.620   2.0530   14.020   2.6380   9.2330   3.1450 4.784000 4.105000 
1 1 1   53   16   12 o   25.290   1.0210   25.520   1.4960   25.060   1.3890 0.4592000 2.041000 
1 1 1   53   16   13 o   19.330   1.3730   21.410   1.7600   17.250   2.1070 4.163000 2.746000 
1 1 1   53   16   14 o   32.100   0.7656   33.050   1.1060   31.150   1.0590 1.902000 1.531000 
1 1 1   53   16   15 o   5.7660   1.8220   5.5430   2.5550   5.9900   2.5980 -0.4470000 3.644000 
1 1 1   53   16   16 o   13.530   1.8910   10.350   3.0390   16.720   2.2500 -6.375000 3.781000 
1 1 1   53   16   17 o   17.960   1.4940   20.190   1.6610   15.720   2.4830 4.469000 2.987000 
1 1 1   53   16   18 o   26.530   0.9616   26.660   1.2680   26.400   1.4460 0.2624000 1.923000 
1 1 1   53   16   19 o   4.2130   1.4830   3.9230   1.9670   4.5030   2.2190 -0.5793000 2.965000 
1 1 1   53   16   20 o   16.980   2.5830   11.760   4.5210   22.190   2.5020 -10.44000 5.167000 
1 1 1   53   17    0 o   12.970   2.8480   12.970   2.8480   12.970   2.8480 0.000000 0.000000 
1 1 1   53   17    1 o   29.340   0.9418   28.710   1.3270   29.970   1.3370 -1.260000 1.884000 
1 1 1   53   17    2 o   15.300   1.8470   15.200   2.5690   15.400   2.6540 -0.2026000 3.694000 
1 1 1   53   17    3 o   23.920   1.1590   24.670   1.6110   23.170   1.6650 1.501000 2.317000 
1 1 1   53   17    4 o   30.100   1.0100   31.000   1.5090   29.200   1.3420 1.792000 2.020000 
1 1 1   53   17    5 o   18.710   1.5860   19.120   2.3630   18.290   2.1170 0.8237000 3.172000 
1 1 1   53   17    6 o   18.820   1.4000   17.670   2.1540   19.970   1.7910 -2.300000 2.801000 
1 1 1   53   17    7 o   28.600   0.8752   28.680   1.3130   28.520   1.1580 0.1648000 1.750000 
1 1 1   53   17    8 o   24.890   1.0730   24.940   1.4720   24.830   1.5610 0.1034000 2.145000 
1 1 1   53   17    9 o   29.830   0.8958   30.470   1.2200   29.190   1.3120 1.277000 1.792000 
1 1 1   53   17   10 o   23.420   1.1380   22.410   1.6740   24.430   1.5430 -2.026000 2.277000 
1 1 1   53   17   11 o   7.3740   2.1280   6.4780   2.8480   8.2690   3.1630 -1.791000 4.257000 
1 1 1   53   17   12 o   8.9080   2.2510   9.4270   3.2310   8.3900   3.1360 1.038000 4.503000 
1 1 1   53   17   13 o   24.930   1.0670   24.340   1.4640   25.520   1.5530 -1.179000 2.134000 
1 1 1   53   17   14 o   11.080   2.0320   13.360   2.5270   8.8130   3.1830 4.543000 4.064000 
1 1 1   53   17   15 o   10.370   2.0620   12.430   2.6700   8.3220   3.1440 4.104000 4.124000 
1 1 1   53   17   16 o   8.3690   2.1770   8.1140   2.9780   8.6230   3.1770 -0.5089000 4.354000 
1 1 1   53   17   17 o   19.320   1.4400   20.010   2.0490   18.630   2.0240 1.375000 2.880000 
1 1 1   53   17   18 o   13.230   2.1210   15.740   2.8000   10.720   3.1860 5.021000 4.242000 
1 1 1   53   18    0 o   5.9950   2.7550   5.9950   2.7550   5.9950   2.7550 0.000000 0.000000 
1 1 1   53   18    1 o   18.260   1.6290   15.250   2.5810   21.260   1.9860 -6.007000 3.257000 
1 1 1   53   18    2 o   13.950   2.1520   13.290   3.1470   14.620   2.9370 -1.327000 4.305000 
1 1 1   53   18    3 o   29.550   0.9961   28.400   1.4860   30.690   1.3270 -2.294000 1.992000 
1 1 1   53   18    4 o   26.070   1.0990   24.810   1.6130   27.330   1.4930 -2.512000 2.198000 
1 1 1   53   18    5 o   12.310   2.1850   10.240   3.4070   14.370   2.7370 -4.125000 4.370000 
1 1 1   53   18    6 f   21.260   1.3270   19.500   2.0610   23.020   1.6720 -3.527000 2.653000 
1 1 1   53   18    7 o   42.160   0.7129   40.920   1.0300   43.400   0.9854 -2.482000 1.426000 
1 1 1   53   18    8 o   8.9860   2.2180   7.1840   3.0720   10.790   3.2000 -3.605000 4.436000 
1 1 1   53   18    9 o   26.270   1.0370   26.170   1.4420   26.380   1.4900 -0.2099000 2.073000 
1 1 1   53   18   10 o   14.200   1.9380   11.390   3.2300   17.010   2.1410 -5.621000 3.875000 
1 1 1   53   18   11 o   19.330   1.4040   19.750   1.9930   18.910   1.9770 0.8381000 2.807000 
1 1 1   53   18   12 o   12.600   2.0920   13.210   2.9390   11.990   2.9770 1.217000 4.183000 
1 1 1   53   18   13 o   13.140   2.0510   13.040   2.9960   13.250   2.8030 -0.2153000 4.103000 
1 1 1   53   18   14 o   13.570   1.9080   14.700   2.4500   12.440   2.9240 2.253000 3.815000 
1 1 1   53   18   15 o   8.0210   2.2030   8.5350   3.1990   7.5070   3.0290 1.027000 4.406000 
1 1 1   53   18   16 o   8.5110   2.2490   10.610   3.4930   6.4110   2.8340 4.200000 4.498000 
1 1 1   53   18   17 o   8.8800   2.2430   7.6610   3.1440   10.100   3.2000 -2.439000 4.486000 
1 1 1   53   19    0 o   16.810   2.7160   16.810   2.7160   16.810   2.7160 0.000000 0.000000 
1 1 1   53   19    1 o   19.450   1.6030   19.790   2.0690   19.110   2.4500 0.6713000 3.207000 
1 1 1   53   19    2 o   24.010   1.1970   23.160   1.7310   24.860   1.6530 -1.693000 2.394000 
1 1 1   53   19    3 o   8.3590   2.2350   10.210   3.3210   6.5100   2.9930 3.698000 4.471000 
1 1 1   53   19    4 o   9.9750   2.3670   8.8380   3.3530   11.110   3.3410 -2.274000 4.733000 
1 1 1   53   19    5 o   14.020   2.0730   12.570   3.1350   15.470   2.7120 -2.895000 4.145000 
1 1 1   53   19    6 o   18.630   1.5120   21.120   1.8100   16.130   2.4230 4.985000 3.024000 
1 1 1   53   19    7 o   24.430   1.1890   24.130   1.6920   24.730   1.6710 -0.6074000 2.378000 
1 1 1   53   19    8 o   7.3130   2.1380   6.2520   2.8370   8.3730   3.2010 -2.120000 4.277000 
1 1 1   53   19    9 o   11.460   2.2170   9.8500   3.3000   13.060   2.9610 -3.213000 4.433000 
1 1 1   53   19   10 o   21.780   1.2570   20.090   1.9350   23.470   1.6060 -3.382000 2.515000 
1 1 1   53   19   11 o   25.050   1.1510   23.960   1.6810   26.130   1.5720 -2.167000 2.302000 
1 1 1   53   19   12 o   8.2170   2.2270   7.0520   3.1020   9.3820   3.1950 -2.330000 4.453000 
1 1 1   53   19   13 o   14.810   1.9720   11.530   3.3310   18.090   2.1110 -6.562000 3.943000 
1 1 1   53   19   14 o   5.7330   1.8740   5.2520   2.5290   6.2140   2.7660 -0.9619000 3.748000 
1 1 1   53   19   15 o   5.5410   1.8500   5.6800   2.7080   5.4020   2.5210 0.2782000 3.700000 
1 1 1   53   19   16 o   11.080   2.2000   8.9610   3.3870   13.190   2.8070 -4.228000 4.399000 
1 1 1   53   20    0 o   18.950   2.1100   18.950   2.1100   18.950   2.1100 0.000000 0.000000 
1 1 1   53   20    1 o   29.340   1.0090   30.050   1.3960   28.630   1.4570 1.418000 2.017000 
1 1 1   53   20    2 o   19.870   1.4390   19.810   2.0700   19.930   1.9990 -0.1178000 2.878000 
1 1 1   53   20    3 o   18.840   1.4850   17.830   2.1790   19.860   2.0190 -2.032000 2.970000 
1 1 1   53   20    4 o   14.600   1.9810   13.840   2.8690   15.350   2.7320 -1.510000 3.962000 
1 1 1   53   20    5 o   22.420   1.2840   21.170   1.9750   23.670   1.6430 -2.495000 2.569000 
1 1 1   53   20    6 o   9.7680   2.4000   9.8170   3.4460   9.7200   3.3400 0.9694000E-01 4.799000 
1 1 1   53   20    7 o   14.320   2.1170   12.340   3.4650   16.290   2.4310 -3.950000 4.233000 
1 1 1   53   20    8 o   6.5600   2.0840   7.1290   3.1300   5.9910   2.7530 1.138000 4.169000 
1 1 1   53   20    9 o   21.360   1.6400   20.250   2.7860   22.470   1.7310 -2.220000 3.280000 
1 1 1   53   20   10 o   20.120   1.7020   20.070   2.8240   20.160   1.9010 -0.8987000E-01 3.404000 
1 1 1   53   20   11 o   25.480   1.2440   26.680   1.9250   24.280   1.5750 2.408000 2.487000 
1 1 1   53   20   12 o   11.040   2.4440   10.730   3.7410   11.360   3.1460 -0.6313000 4.888000 
1 1 1   53   20   13 o   15.870   2.6000   19.760   4.2690   11.970   2.9680 7.789000 5.200000 
1 1 1   53   20   14 o   12.210   2.6500   16.430   4.1080   7.9940   3.3480 8.434000 5.300000 
1 1 1   53   21    0 o   10.370   3.9590   10.370   3.9590   10.370   3.9590 0.000000 0.000000 
1 1 1   53   21    1 o   26.450   1.5420   28.190   2.1350   24.710   2.2260 3.486000 3.084000 
1 1 1   53   21    2 o   10.640   2.7390   10.200   3.8750   11.080   3.8710 -0.8835000 5.478000 
1 1 1   53   21    3 o   13.760   2.5650   16.620   3.2540   10.910   3.9650 5.709000 5.130000 
1 1 1   53   21    4 o   18.190   2.3230   17.250   3.4490   19.120   3.1120 -1.872000 4.645000 
1 1 1   53   21    5 o   11.260   2.6490   12.370   3.8420   10.150   3.6490 2.225000 5.298000 
1 1 1   53   21    6 f   11.220   2.6280   10.770   3.7980   11.670   3.6320 -0.9062000 5.255000 
1 1 1   53   21    7 o   16.130   2.7650   16.330   4.6410   15.940   3.0060 0.3832000 5.530000 
1 1 1   53   21    8 o   13.320   2.7760   18.090   4.3360   8.5500   3.4670 9.536000 5.551000 
1 1 1   53   21    9 o   26.300   1.8260   25.830   3.2390   26.760   1.6850 -0.9216000 3.651000 
1 1 1   53   21   10 o   14.860   2.7180   13.960   4.5110   15.770   3.0320 -1.817000 5.435000 
1 1 1   53   21   11 o   15.940   2.6440   15.770   4.4660   16.120   2.8330 -0.3578000 5.289000 
1 1 1   53   21   12 o   9.4830   2.7520   9.5390   4.2350   9.4270   3.5160 0.1121000 5.505000 
1 1 1   53   22    1 f   27.480   2.7060  ?   ?    27.480   2.7060      ?      ? 
1 1 1   53   22    2 o   15.370   4.7110  ?   ?    15.370   4.7110      ?      ? 
1 1 1   53   22    3 o   12.700   4.6200  ?   ?    12.700   4.6200      ?      ? 
1 1 1   53   22    4 o   13.040   4.4990  ?   ?    13.040   4.4990      ?      ? 
1 1 1   53   22    5 f   9.2210   4.1390  ?   ?    9.2210   4.1390      ?      ? 
1 1 1   53   22    6 f   10.600   4.3430  ?   ?    10.600   4.3430      ?      ? 
1 1 1   53   22    7 o   13.200   4.4050  ?   ?    13.200   4.4050      ?      ? 
1 1 1   53   22    8 o   7.3670   3.5180  ?   ?    7.3670   3.5180      ?      ? 
1 1 1   53   22    9 o   13.430   4.4070  ?   ?    13.430   4.4070      ?      ? 
1 1 1   53   22   10 f   15.870   4.5470  ?   ?    15.870   4.5470      ?      ? 
1 1 1   54    0    0 o   58.000   1.2180   58.000   1.2180   58.000   1.2180 0.000000 0.000000 
1 1 1   54    0    1 o   20.800   1.9070   20.800   1.9070   20.800   1.9070 0.000000 0.000000 
1 1 1   54    0    2 o   44.200   0.9816   44.200   0.9816   44.200   0.9816 0.000000 0.000000 
1 1 1   54    0    3 o   7.9330   3.1700   7.9330   3.1700   7.9330   3.1700 0.000000 0.000000 
1 1 1   54    0    4 o   11.670   3.2450   11.670   3.2450   11.670   3.2450 0.000000 0.000000 
1 1 1   54    0    5 o   7.7600   3.1870   7.7600   3.1870   7.7600   3.1870 0.000000 0.000000 
1 1 1   54    0    6 o   23.450   1.7220   23.450   1.7220   23.450   1.7220 0.000000 0.000000 
1 1 1   54    0    7 o   16.660   2.4170   16.660   2.4170   16.660   2.4170 0.000000 0.000000 
1 1 1   54    0    8 o   11.750   3.6340   11.750   3.6340   11.750   3.6340 0.000000 0.000000 
1 1 1   54    0   10 o   11.560   3.6940   11.560   3.6940   11.560   3.6940 0.000000 0.000000 
1 1 1   54    0   11 f   39.770   1.0390   39.770   1.0390   39.770   1.0390 0.000000 0.000000 
1 1 1   54    0   12 o   19.540   2.4610   19.540   2.4610   19.540   2.4610 0.000000 0.000000 
1 1 1   54    0   13 o   11.230   3.5900   11.230   3.5900   11.230   3.5900 0.000000 0.000000 
1 1 1   54    0   14 o   42.170   1.0180   42.170   1.0180   42.170   1.0180 0.000000 0.000000 
1 1 1   54    0   15 o   6.6980   2.9710   6.6980   2.9710   6.6980   2.9710 0.000000 0.000000 
1 1 1   54    0   16 o   41.920   1.2260   41.920   1.2260   41.920   1.2260 0.000000 0.000000 
1 1 1   54    0   17 o   29.140   1.3090   29.140   1.3090   29.140   1.3090 0.000000 0.000000 
1 1 1   54    0   18 o   29.590   1.2660   29.590   1.2660   29.590   1.2660 0.000000 0.000000 
1 1 1   54    0   19 o   18.510   1.8750   18.510   1.8750   18.510   1.8750 0.000000 0.000000 
1 1 1   54    0   20 o   9.1850   3.1630   9.1850   3.1630   9.1850   3.1630 0.000000 0.000000 
1 1 1   54    0   21 o   40.440   0.9082   40.440   0.9082   40.440   0.9082 0.000000 0.000000 
1 1 1   54    0   22 o   16.080   2.1770   16.080   2.1770   16.080   2.1770 0.000000 0.000000 
1 1 1   54    0   23 o   5.1030   2.4260   5.1030   2.4260   5.1030   2.4260 0.000000 0.000000 
1 1 1   54    0   24 o   17.080   2.1010   17.080   2.1010   17.080   2.1010 0.000000 0.000000 
1 1 1   54    1    0 o   46.450   0.9702   46.450   0.9702   46.450   0.9702 0.000000 0.000000 
1 1 1   54    1    1 o   11.700   2.2780   11.700   3.2330   11.710   3.2100 -0.1146000E-01 4.556000 
1 1 1   54    1    2 o   41.990   0.7455   42.200   1.0510   41.780   1.0580 0.4157000 1.491000 
1 1 1   54    1    3 o   7.5100   2.1360   9.1750   3.2990   5.8450   2.7160 3.329000 4.273000 
1 1 1   54    1    4 o   9.4090   2.3050   8.9160   3.2670   9.9020   3.2520 -0.9864000 4.609000 
1 1 1   54    1    5 o   9.7290   2.2430   11.520   3.1860   7.9370   3.1580 3.584000 4.486000 
1 1 1   54    1    6 o   15.570   1.7760   13.640   2.8120   17.500   2.1690 -3.857000 3.551000 
1 1 1   54    1    7 o   29.260   0.9498   30.210   1.3070   28.310   1.3790 1.903000 1.900000 
1 1 1   54    1    8 o   8.0650   2.1780   9.2720   3.2090   6.8570   2.9450 2.415000 4.355000 
1 1 1   54    1    9 o   13.470   2.2210   16.590   2.9620   10.350   3.3100 6.242000 4.442000 
1 1 1   54    1   10 o   11.000   2.3090   10.810   3.2910   11.180   3.2400 -0.3791000 4.619000 
1 1 1   54    1   11 o   35.800   0.9423   35.730   1.4510   35.880   1.2030 -0.1471000 1.885000 
1 1 1   54    1   12 o   17.300   1.8260   15.140   3.0120   19.460   2.0640 -4.324000 3.651000 
1 1 1   54    1   13 o   7.8240   2.3380   8.3240   3.3800   7.3230   3.2320 1.001000 4.677000 
1 1 1   54    1   14 o   23.900   1.2200   22.210   1.8310   25.580   1.6130 -3.370000 2.440000 
1 1 1   54    1   15 o   12.220   2.2160   11.950   3.1960   12.490   3.0710 -0.5419000 4.432000 
1 1 1   54    1   16 o   18.530   1.5180   19.340   2.0380   17.720   2.2500 1.622000 3.036000 
1 1 1   54    1   17 o   28.380   0.9285   29.220   1.2440   27.530   1.3790 1.689000 1.857000 
1 1 1   54    1   18 o   29.980   0.8820   29.120   1.2820   30.840   1.2120 -1.719000 1.764000 
1 1 1   54    1   19 o   22.100   1.3030   21.650   2.0070   22.540   1.6630 -0.8861000 2.607000 
1 1 1   54    1   20 o   19.440   1.2780   20.150   1.7640   18.730   1.8510 1.414000 2.557000 
1 1 1   54    1   21 o   34.240   0.7635   34.130   1.0910   34.350   1.0690 -0.2154000 1.527000 
1 1 1   54    1   22 o   9.2270   2.1310   9.5640   3.0000   8.8900   3.0280 0.6734000 4.262000 
1 1 1   54    1   23 o   9.6850   1.7470   13.990   2.4350   5.3790   2.5040 8.612000 3.493000 
1 1 1   54    1   24 o   15.480   1.5340   15.480   2.1560   15.480   2.1840 -0.5823000E-02 3.068000 
1 1 1   54    2    0 o   19.390   2.1000   19.390   2.1000   19.390   2.1000 0.000000 0.000000 
1 1 1   54    2    1 o   10.170   2.3040   8.8150   3.2770   11.520   3.2380 -2.710000 4.607000 
1 1 1   54    2    2 o   42.310   0.7141   42.860   1.0040   41.760   1.0150 1.104000 1.428000 
1 1 1   54    2    3 o   9.4690   2.2350   7.5810   3.1060   11.360   3.2140 -3.776000 4.469000 
1 1 1   54    2    4 o   24.580   1.1600   25.040   1.5750   24.120   1.7030 0.9203000 2.320000 
1 1 1   54    2    5 o   14.690   2.0040   15.330   2.7270   14.050   2.9360 1.283000 4.007000 
1 1 1   54    2    6 o   9.7880   2.3300   8.6670   3.2730   10.910   3.3160 -2.241000 4.659000 
1 1 1   54    2    7 o   38.020   0.7919   38.580   1.0940   37.460   1.1450 1.120000 1.584000 
1 1 1   54    2    8 o   40.300   0.8297   39.670   1.2580   40.930   1.0820 -1.257000 1.659000 
1 1 1   54    2    9 o   32.200   1.0000   32.340   1.5240   32.050   1.2960 0.2931000 2.000000 
1 1 1   54    2   10 o   16.620   1.8170   16.080   2.6280   17.170   2.5100 -1.089000 3.634000 
1 1 1   54    2   11 o   28.600   1.2870   23.940   2.2680   33.250   1.2150 -9.308000 2.573000 
1 1 1   54    2   12 o   24.870   1.4170   27.600   1.7870   22.130   2.1990 5.465000 2.834000 
1 1 1   54    2   13 o   7.5150   2.1490   10.360   3.6110   4.6670   2.3300 5.695000 4.298000 
1 1 1   54    2   14 o   24.110   1.1580   22.080   1.7610   26.150   1.5030 -4.072000 2.315000 
1 1 1   54    2   15 o   9.7830   2.0530   6.0340   2.7690   13.530   3.0310 -7.499000 4.106000 
1 1 1   54    2   16 o   7.5020   2.1980   6.9220   3.0100   8.0820   3.2040 -1.159000 4.396000 
1 1 1   54    2   17 o   24.580   1.0870   26.500   1.4030   22.650   1.6620 3.842000 2.175000 
1 1 1   54    2   18 o   30.380   0.8591   30.120   1.1990   30.650   1.2310 -0.5343000 1.718000 
1 1 1   54    2   19 o   20.730   1.1950   21.580   1.6320   19.880   1.7470 1.700000 2.391000 
1 1 1   54    2   20 o   21.490   1.1750   22.170   1.6040   20.800   1.7160 1.366000 2.349000 
1 1 1   54    2   21 o   26.230   0.9271   27.050   1.2740   25.410   1.3470 1.638000 1.854000 
1 1 1   54    2   22 o   11.360   2.0660   12.150   2.8160   10.580   3.0230 1.572000 4.132000 
1 1 1   54    2   23 o   10.110   1.8620   13.970   2.5030   6.2450   2.7570 7.721000 3.724000 
1 1 1   54    2   24 o   20.220   1.2510   18.640   1.8810   21.800   1.6510 -3.158000 2.502000 
1 1 1   54    3    0 o   9.2710   3.2780   9.2710   3.2780   9.2710   3.2780 0.000000 0.000000 
1 1 1   54    3    1 o   15.810   1.8600   12.950   3.0670   18.670   2.1060 -5.712000 3.721000 
1 1 1   54    3    2 o   28.400   1.0340   28.060   1.4650   28.750   1.4580 -0.6922000 2.067000 
1 1 1   54    3    3 o   20.590   1.3750   21.610   1.8610   19.560   2.0250 2.051000 2.750000 
1 1 1   54    3    4 o   39.560   0.7635   40.060   1.0910   39.070   1.0680 0.9884000 1.527000 
1 1 1   54    3    5 o   26.750   1.0570   26.500   1.5140   27.000   1.4770 -0.5036000 2.115000 
1 1 1   54    3    6 o   11.730   2.2140   12.310   3.0870   11.150   3.1730 1.158000 4.427000 
1 1 1   54    3    7 o   28.160   0.9896   29.450   1.3530   26.860   1.4450 2.593000 1.979000 
1 1 1   54    3    8 o   50.550   0.6849   49.180   0.9028   51.930   1.0300 -2.750000 1.370000 
1 1 1   54    3    9 o   27.030   1.1830   28.720   1.7530   25.350   1.5890 3.368000 2.366000 
1 1 1   54    3   10 o   20.360   1.3580   21.200   1.8590   19.530   1.9800 1.663000 2.716000 
1 1 1   54    3   11 o   25.600   1.3300   27.140   1.7940   24.050   1.9640 3.093000 2.660000 
1 1 1   54    3   12 o   8.4730   2.2860   10.610   3.5730   6.3310   2.8540 4.283000 4.573000 
1 1 1   54    3   13 o   5.4870   1.8530   6.7020   3.0290   4.2710   2.1340 2.431000 3.705000 
1 1 1   54    3   14 o   31.320   1.1260   28.080   1.8890   34.560   1.2270 -6.474000 2.253000 
1 1 1   54    3   15 o   8.8790   2.3010   9.6960   3.3370   8.0610   3.1690 1.635000 4.602000 
1 1 1   54    3   16 o   14.300   1.9140   13.200   2.8650   15.410   2.5380 -2.215000 3.827000 
1 1 1   54    3   17 o   18.050   1.4820   19.770   1.8030   16.340   2.3520 3.426000 2.964000 
1 1 1   54    3   18 o   9.8860   2.2060   8.7110   3.1630   11.060   3.0770 -2.350000 4.413000 
1 1 1   54    3   19 o   11.140   1.9760   14.290   2.4390   7.9940   3.1100 6.299000 3.952000 
1 1 1   54    3   20 o   7.1910   2.0510   6.0420   2.7210   8.3400   3.0690 -2.298000 4.102000 
1 1 1   54    3   21 o   19.770   1.2440   20.310   1.7350   19.230   1.7830 1.088000 2.487000 
1 1 1   54    3   22 o   13.190   1.8440   12.500   2.7710   13.880   2.4330 -1.381000 3.687000 
1 1 1   54    3   23 o   7.8210   2.1150   7.6580   2.9680   7.9840   3.0160 -0.3260000 4.231000 
1 1 1   54    3   24 o   19.860   1.7750   19.510   2.5420   20.200   2.4800 -0.6840000 3.551000 
1 1 1   54    4    0 o   10.740   3.3180   10.740   3.3180   10.740   3.3180 0.000000 0.000000 
1 1 1   54    4    1 o   30.340   0.9528   30.960   1.3500   29.710   1.3450 1.244000 1.906000 
1 1 1   54    4    2 o   12.660   2.1290   13.380   2.9570   11.950   3.0630 1.434000 4.257000 
1 1 1   54    4    3 o   43.620   0.6960   44.090   0.9749   43.150   0.9937 0.9408000 1.392000 
1 1 1   54    4    4 o   40.600   0.7393   41.380   1.0220   39.810   1.0680 1.573000 1.479000 
1 1 1   54    4    5 o   34.500   0.8584   35.300   1.2020   33.690   1.2260 1.602000 1.717000 
1 1 1   54    4    6 o   15.750   1.9250   12.670   2.9800   18.830   2.4370 -6.162000 3.850000 
1 1 1   54    4    7 o   7.4460   2.1870   7.4240   3.0770   7.4680   3.1080 -0.4369000E-01 4.373000 
1 1 1   54    4    8 o   34.440   0.9201   36.160   1.3330   32.730   1.2690 3.424000 1.840000 
1 1 1   54    4    9 o   5.9950   1.9430   6.7280   2.9560   5.2620   2.5250 1.466000 3.887000 
1 1 1   54    4   10 o   32.140   1.2560   28.770   1.7250   35.520   1.8270 -6.751000 2.513000 
1 1 1   54    4   11 o   21.950   1.4220   22.230   2.2240   21.680   1.7740 0.5471000 2.845000 
1 1 1   54    4   12 o   7.4530   3.2570   7.4530   3.2570  ?   ?       ?      ? 
1 1 1   54    4   13 o   12.910   2.0260   16.610   2.4180   9.2060   3.2530 7.406000 4.053000 
1 1 1   54    4   14 o   18.820   1.6280   19.420   2.4750   18.210   2.1160 1.206000 3.256000 
1 1 1   54    4   15 o   26.840   1.0620   27.620   1.4530   26.060   1.5480 1.555000 2.123000 
1 1 1   54    4   16 o   14.210   1.9970   14.130   2.8850   14.280   2.7630 -0.1490000 3.995000 
1 1 1   54    4   17 o   13.390   1.9380   14.860   2.4540   11.920   2.9990 2.938000 3.876000 
1 1 1   54    4   18 o   6.4550   1.9960   6.0320   2.7130   6.8780   2.9280 -0.8466000 3.991000 
1 1 1   54    4   19 o   14.780   1.7240   16.290   2.1900   13.260   2.6640 3.028000 3.449000 
1 1 1   54    4   20 o   17.330   1.4220   18.680   1.8350   15.990   2.1720 2.687000 2.843000 
1 1 1   54    4   21 o   11.170   2.0220   12.550   2.6810   9.7920   3.0280 2.760000 4.044000 
1 1 1   54    4   22 o   8.4850   2.1150   9.5750   3.0190   7.3950   2.9620 2.180000 4.230000 
1 1 1   54    4   23 o   9.5510   2.0450   7.0960   2.9020   12.010   2.8840 -4.910000 4.091000 
1 1 1   54    5    0 o   8.4860   3.1790   8.4860   3.1790   8.4860   3.1790 0.000000 0.000000 
1 1 1   54    5    1 o   39.760   0.7538   38.720   1.0770   40.810   1.0550 -2.090000 1.508000 
1 1 1   54    5    2 o   13.000   2.1660   13.670   2.9420   12.330   3.1780 1.335000 4.331000 
1 1 1   54    5    3 o   37.990   0.7802   38.360   1.1050   37.620   1.1020 0.7368000 1.560000 
1 1 1   54    5    4 f   29.270   0.9710   29.550   1.3780   28.980   1.3680 0.5674000 1.942000 
1 1 1   54    5    5 o   22.720   1.2290   21.380   1.8310   24.070   1.6420 -2.698000 2.459000 
1 1 1   54    5    6 o   5.4770   1.8170   6.5200   2.8960   4.4340   2.1970 2.087000 3.635000 
1 1 1   54    5    7 o   9.9100   2.3680   11.070   3.5040   8.7540   3.1860 2.313000 4.735000 
1 1 1   54    5    8 o   15.120   1.9810   17.000   2.7890   13.240   2.8130 3.759000 3.961000 
1 1 1   54    5    9 o   25.020   1.1030   27.470   1.4140   22.570   1.6950 4.901000 2.207000 
1 1 1   54    5   10 o   21.490   1.5880   23.020   2.0530   19.960   2.4230 3.058000 3.176000 
1 1 1   54    5   11 o   22.550   1.4740   26.690   1.9850   18.410   2.1800 8.285000 2.949000 
1 1 1   54    5   12 o   8.4380   2.0650   12.510   3.5060   4.3690   2.1820 8.137000 4.130000 
1 1 1   54    5   13 f   16.860   1.6020   15.890   2.3860   17.840   2.1380 -1.950000 3.204000 
1 1 1   54    5   14 o   29.650   0.9817   29.120   1.4300   30.180   1.3450 -1.059000 1.963000 
1 1 1   54    5   15 o   30.830   0.9268   31.070   1.3230   30.580   1.2980 0.4967000 1.854000 
1 1 1   54    5   16 o   13.890   1.9320   12.220   2.9940   15.560   2.4440 -3.339000 3.865000 
1 1 1   54    5   17 o   15.540   1.7020   14.160   2.5870   16.920   2.2130 -2.761000 3.405000 
1 1 1   54    5   18 o   11.030   2.1510   10.680   3.0990   11.380   2.9840 -0.7012000 4.302000 
1 1 1   54    5   19 o   28.070   0.8980   27.600   1.2730   28.540   1.2670 -0.9397000 1.796000 
1 1 1   54    5   20 o   12.840   1.9050   13.670   2.5720   12.010   2.8120 1.664000 3.811000 
1 1 1   54    5   21 o   8.2670   2.1390   9.1560   3.0940   7.3780   2.9540 1.778000 4.277000 
1 1 1   54    5   22 o   9.4250   2.1610   9.3650   3.0790   9.4850   3.0330 -0.1196000 4.322000 
1 1 1   54    5   23 o   6.5250   1.9470   5.3100   2.4910   7.7410   2.9930 -2.431000 3.895000 
1 1 1   54    6    0 o   10.210   3.3310   10.210   3.3310   10.210   3.3310 0.000000 0.000000 
1 1 1   54    6    1 o   45.410   0.6879   45.610   0.9913   45.220   0.9540 0.3896000 1.376000 
1 1 1   54    6    2 o   11.240   2.2360   12.470   3.1010   10.020   3.2230 2.449000 4.472000 
1 1 1   54    6    3 o   23.290   1.1820   23.210   1.6920   23.370   1.6510 -0.1620000 2.364000 
1 1 1   54    6    4 o   27.720   0.9985   29.130   1.3670   26.310   1.4560 2.824000 1.997000 
1 1 1   54    6    5 o   8.5880   2.2820   9.1610   3.2850   8.0150   3.1690 1.146000 4.565000 
1 1 1   54    6    6 o   16.220   1.9990   14.470   3.0610   17.970   2.5730 -3.493000 3.998000 
1 1 1   54    6    7 o   28.380   0.9888   28.410   1.4130   28.360   1.3830 0.5341000E-01 1.978000 
1 1 1   54    6    8 o   28.130   0.9783   29.390   1.3180   26.860   1.4460 2.524000 1.957000 
1 1 1   54    6    9 o   36.930   1.0130   41.510   1.3420   32.350   1.5160 9.161000 2.025000 
1 1 1   54    6   10 o   19.830   1.3940   21.690   1.7550   17.970   2.1650 3.719000 2.787000 
1 1 1   54    6   11 o   7.5760   2.2370   9.3930   3.5860   5.7600   2.6750 3.632000 4.474000 
1 1 1   54    6   12 o   6.6210   2.0790   5.6620   2.6230   7.5800   3.2260 -1.918000 4.157000 
1 1 1   54    6   13 f   23.180   1.2760   22.980   1.6350   23.380   1.9600 -0.3993000 2.553000 
1 1 1   54    6   14 o   9.1880   2.2640   10.870   3.3070   7.5030   3.0930 3.369000 4.528000 
1 1 1   54    6   15 o   20.490   1.3490   19.560   1.9890   21.420   1.8250 -1.863000 2.699000 
1 1 1   54    6   16 o   9.4390   2.2950   9.5550   3.2470   9.3240   3.2450 0.2314000 4.590000 
1 1 1   54    6   17 o   13.070   1.9620   11.920   2.9160   14.220   2.6260 -2.299000 3.924000 
1 1 1   54    6   18 o   17.230   1.4750   18.200   1.9360   16.270   2.2260 1.929000 2.950000 
1 1 1   54    6   19 o   28.120   0.8836   29.000   1.2130   27.250   1.2860 1.750000 1.767000 
1 1 1   54    6   20 o   8.6490   1.9350   11.660   2.8880   5.6400   2.5770 6.018000 3.871000 
1 1 1   54    6   21 o   20.470   1.1490   19.790   1.6970   21.140   1.5490 -1.354000 2.297000 
1 1 1   54    6   22 o   13.640   1.8070   13.000   2.6610   14.280   2.4460 -1.278000 3.614000 
1 1 1   54    6   23 o   12.450   2.0580   9.9900   2.9540   14.910   2.8660 -4.915000 4.116000 
1 1 1   54    7    0 o   7.2960   3.0840   7.2960   3.0840   7.2960   3.0840 0.000000 0.000000 
1 1 1   54    7    1 o   45.820   0.6804   45.490   0.9734   46.150   0.9509 -0.6521000 1.361000 
1 1 1   54    7    2 o   9.9880   2.2030   7.8350   3.1550   12.140   3.0760 -4.306000 4.406000 
1 1 1   54    7    3 o   27.920   1.0680   27.460   1.6290   28.390   1.3810 -0.9368000 2.135000 
1 1 1   54    7    4 o   16.490   1.7600   17.790   2.2360   15.200   2.7190 2.585000 3.520000 
1 1 1   54    7    5 o   10.780   2.4470   12.380   3.5920   9.1730   3.3240 3.209000 4.894000 
1 1 1   54    7    6 o   25.280   1.2910   25.510   1.7930   25.050   1.8580 0.4605000 2.582000 
1 1 1   54    7    7 o   58.410   0.6454   57.170   0.9958   59.660   0.8213 -2.492000 1.291000 
1 1 1   54    7    8 o   29.210   1.2220   27.080   1.7400   31.340   1.7180 -4.262000 2.445000 
1 1 1   54    7    9 o   13.380   2.1720   9.3250   3.7350   17.440   2.2190 -8.111000 4.344000 
1 1 1   54    7   10 f   29.580   1.1590   31.550   1.5620   27.620   1.7140 3.926000 2.319000 
1 1 1   54    7   11 o   8.8060   3.5060  ?   ?    8.8060   3.5060      ?      ? 
1 1 1   54    7   12 o   34.910   0.8749   37.550   1.1940   32.270   1.2790 5.285000 1.750000 
1 1 1   54    7   13 f   18.390   1.4490   18.230   2.1090   18.550   1.9860 -0.3208000 2.897000 
1 1 1   54    7   14 o   17.390   1.5410   15.780   2.3570   18.990   1.9860 -3.208000 3.082000 
1 1 1   54    7   15 o   9.3850   2.2960   10.200   3.2710   8.5700   3.2220 1.632000 4.591000 
1 1 1   54    7   16 o   20.980   1.2650   21.110   1.8150   20.840   1.7620 0.2702000 2.530000 
1 1 1   54    7   17 o   10.460   2.0670   8.0030   3.0210   12.910   2.8220 -4.910000 4.135000 
1 1 1   54    7   18 o   10.560   2.0720   8.6330   3.0560   12.490   2.7990 -3.854000 4.145000 
1 1 1   54    7   19 o   14.670   1.6860   14.950   2.3390   14.400   2.4290 0.5463000 3.372000 
1 1 1   54    7   20 o   18.350   1.3460   20.630   1.6440   16.070   2.1310 4.555000 2.692000 
1 1 1   54    7   21 o   15.770   1.5590   14.230   2.3970   17.320   1.9940 -3.092000 3.118000 
1 1 1   54    7   22 f   11.280   2.0070   9.7860   3.0130   12.770   2.6500 -2.982000 4.013000 
1 1 1   54    8    0 o   12.110   3.1120   12.110   3.1120   12.110   3.1120 0.000000 0.000000 
1 1 1   54    8    1 o   42.370   0.7161   41.060   1.0280   43.680   0.9976 -2.624000 1.432000 
1 1 1   54    8    2 o   14.260   2.0960   18.260   2.5500   10.260   3.3280 7.997000 4.193000 
1 1 1   54    8    3 o   22.270   1.2620   21.310   1.9020   23.240   1.6600 -1.924000 2.524000 
1 1 1   54    8    4 o   13.850   2.0020   13.650   2.9130   14.060   2.7460 -0.4110000 4.003000 
1 1 1   54    8    5 o   25.700   1.0850   27.500   1.4540   23.890   1.6110 3.615000 2.170000 
1 1 1   54    8    6 o   26.380   1.2250   29.800   1.5080   22.960   1.9310 6.837000 2.450000 
1 1 1   54    8    7 o   48.530   0.7343   48.750   1.0580   48.310   1.0180 0.4400000 1.469000 
1 1 1   54    8    8 o   19.220   1.5200   18.410   2.0970   20.040   2.2000 -1.624000 3.040000 
1 1 1   54    8    9 o   6.0030   2.8340   6.0030   2.8340  ?   ?       ?      ? 
1 1 1   54    8   10 o   34.120   0.9134   34.550   1.4150   33.680   1.1560 0.8683000 1.827000 
1 1 1   54    8   11 o   21.350   1.2530   19.920   1.8570   22.770   1.6820 -2.853000 2.506000 
1 1 1   54    8   12 o   24.230   1.1000   25.630   1.4600   22.830   1.6460 2.800000 2.200000 
1 1 1   54    8   13 o   17.080   1.5820   16.560   2.2740   17.600   2.1990 -1.039000 3.164000 
1 1 1   54    8   14 o   14.630   1.9330   15.000   2.7020   14.250   2.7630 0.7564000 3.865000 
1 1 1   54    8   15 o   7.5790   2.1510   6.7070   2.9180   8.4510   3.1620 -1.744000 4.302000 
1 1 1   54    8   16 o   9.4250   1.9970   6.3900   2.7890   12.460   2.8600 -6.070000 3.995000 
1 1 1   54    8   17 o   21.730   1.1670   22.500   1.5770   20.970   1.7200 1.538000 2.333000 
1 1 1   54    8   18 o   8.8640   2.1170   10.730   3.0450   7.0000   2.9430 3.728000 4.235000 
1 1 1   54    8   19 o   13.950   1.7820   12.360   2.7440   15.530   2.2760 -3.172000 3.565000 
1 1 1   54    8   20 o   26.130   0.9128   26.430   1.2850   25.830   1.2970 0.6047000 1.826000 
1 1 1   54    8   21 o   8.5910   2.0990   7.8030   2.9750   9.3790   2.9610 -1.577000 4.197000 
1 1 1   54    8   22 o   9.6670   2.0990   8.2670   3.0000   11.070   2.9380 -2.799000 4.199000 
1 1 1   54    9    0 o   54.970   0.8949   54.970   0.8949   54.970   0.8949 0.000000 0.000000 
1 1 1   54    9    1 o   28.590   1.0000   28.740   1.4300   28.450   1.3980 0.2896000 2.000000 
1 1 1   54    9    2 o   11.990   2.1690   11.520   3.2060   12.460   2.9210 -0.9436000 4.337000 
1 1 1   54    9    3 o   13.880   2.2020   15.500   2.8870   12.250   3.3260 3.254000 4.404000 
1 1 1   54    9    4 o   18.630   1.6800   16.360   2.8330   20.900   1.8070 -4.538000 3.361000 
1 1 1   54    9    5 o   28.590   1.1320   29.780   1.5000   27.400   1.6970 2.382000 2.264000 
1 1 1   54    9    6 o   19.170   1.6520   18.780   2.3330   19.560   2.3380 -0.7890000 3.303000 
1 1 1   54    9    7 o   11.840   2.1770   12.060   3.0310   11.630   3.1260 0.4266000 4.354000 
1 1 1   54    9    8 o   5.5440   1.8660   6.0070   2.8160   5.0820   2.4480 0.9256000 3.731000 
1 1 1   54    9    9 o   7.1740   2.0810   8.6830   3.2250   5.6640   2.6310 3.018000 4.162000 
1 1 1   54    9   10 f   24.720   1.1940   25.110   1.8070   24.320   1.5600 0.7885000 2.387000 
1 1 1   54    9   11 o   25.780   1.1090   23.520   1.7710   28.040   1.3340 -4.518000 2.217000 
1 1 1   54    9   12 o   12.540   2.0210   11.760   2.9160   13.330   2.7990 -1.577000 4.042000 
1 1 1   54    9   13 o   7.8960   2.1670   6.7920   2.9240   8.9990   3.2000 -2.207000 4.335000 
1 1 1   54    9   14 o   13.410   1.9870   12.550   2.9450   14.260   2.6680 -1.713000 3.974000 
1 1 1   54    9   15 o   11.030   2.1410   9.2820   3.1800   12.780   2.8670 -3.496000 4.282000 
1 1 1   54    9   16 o   20.320   1.2610   18.560   1.9500   22.090   1.6000 -3.534000 2.522000 
1 1 1   54    9   17 o   12.710   1.9740   11.320   2.9550   14.110   2.6200 -2.789000 3.949000 
1 1 1   54    9   18 o   27.000   0.9247   27.780   1.2410   26.220   1.3710 1.560000 1.849000 
1 1 1   54    9   19 o   15.260   1.5310   15.720   2.0860   14.800   2.2430 0.9140000 3.063000 
1 1 1   54    9   20 o   17.110   1.4060   18.290   1.8350   15.920   2.1310 2.364000 2.812000 
1 1 1   54    9   21 f   11.360   1.9300   14.440   2.3690   8.2800   3.0480 6.157000 3.861000 
1 1 1   54    9   22 o   13.830   2.2860   12.320   3.6230   15.340   2.7890 -3.027000 4.572000 
1 1 1   54   10    0 o   54.670   0.9988   54.670   0.9988   54.670   0.9988 0.000000 0.000000 
1 1 1   54   10    1 o   33.180   0.9812   32.330   1.4190   34.020   1.3560 -1.696000 1.962000 
1 1 1   54   10    2 o   22.990   1.2930   20.810   2.1230   25.180   1.4770 -4.368000 2.586000 
1 1 1   54   10    3 o   22.690   1.3910   21.090   2.0580   24.300   1.8720 -3.208000 2.782000 
1 1 1   54   10    4 o   23.740   1.5170   24.120   1.9660   23.360   2.3110 0.7542000 3.034000 
1 1 1   54   10    5 o   15.770   1.8630   14.540   2.8100   17.010   2.4450 -2.467000 3.725000 
1 1 1   54   10    6 o   10.110   2.0930   14.060   3.1090   6.1480   2.8020 7.916000 4.185000 
1 1 1   54   10    7 o   12.890   2.0610   17.240   2.6710   8.5320   3.1390 8.707000 4.121000 
1 1 1   54   10    8 f   18.230   1.4850   19.700   1.8740   16.760   2.3030 2.942000 2.969000 
1 1 1   54   10    9 o   28.650   1.0880   29.340   1.5650   27.950   1.5120 1.392000 2.176000 
1 1 1   54   10   10 o   18.260   1.4590   17.320   2.1490   19.210   1.9750 -1.890000 2.918000 
1 1 1   54   10   11 o   24.600   1.0600   24.360   1.5270   24.840   1.4690 -0.4740000 2.119000 
1 1 1   54   10   12 o   16.630   1.5950   17.130   2.1520   16.130   2.3550 1.008000 3.190000 
1 1 1   54   10   13 o   6.9920   2.0680   6.0590   2.7300   7.9250   3.1060 -1.867000 4.135000 
1 1 1   54   10   14 o   28.320   0.9176   28.730   1.2620   27.910   1.3320 0.8224000 1.835000 
1 1 1   54   10   15 o   9.3690   2.2120   10.500   3.1350   8.2390   3.1220 2.261000 4.425000 
1 1 1   54   10   16 o   14.750   1.7350   15.820   2.2860   13.680   2.6100 2.137000 3.470000 
1 1 1   54   10   17 o   10.670   2.0730   10.530   2.9190   10.820   2.9430 -0.2890000 4.145000 
1 1 1   54   10   18 o   32.420   0.7886   33.320   1.0420   31.520   1.1840 1.794000 1.577000 
1 1 1   54   10   19 o   6.3720   1.9480   7.3990   2.9830   5.3450   2.5060 2.054000 3.896000 
1 1 1   54   10   20 f   13.540   1.7640   11.930   2.8080   15.150   2.1350 -3.224000 3.527000 
1 1 1   54   10   21 o   14.480   1.7200   16.340   2.0980   12.630   2.7270 3.710000 3.440000 
1 1 1   54   11    0 o   15.610   2.4500   15.610   2.4500   15.610   2.4500 0.000000 0.000000 
1 1 1   54   11    1 o   14.860   2.1020   13.210   3.2660   16.510   2.6480 -3.298000 4.205000 
1 1 1   54   11    2 o   23.960   1.2550   22.750   1.9990   25.170   1.5170 -2.416000 2.509000 
1 1 1   54   11    3 o   31.020   0.9763   30.120   1.3330   31.920   1.4270 -1.808000 1.953000 
1 1 1   54   11    4 o   8.4400   2.0550   4.3530   2.1720   12.530   3.4900 -8.173000 4.111000 
1 1 1   54   11    5 f   9.2470   1.9210   13.680   3.0430   4.8110   2.3460 8.871000 3.843000 
1 1 1   54   11    6 o   26.750   1.0310   27.490   1.4300   26.010   1.4850 1.485000 2.062000 
1 1 1   54   11    7 o   34.540   0.8249   33.760   1.2250   35.330   1.1050 -1.574000 1.650000 
1 1 1   54   11    8 o   32.850   0.8431   32.490   1.2330   33.210   1.1510 -0.7146000 1.686000 
1 1 1   54   11    9 o   29.610   0.9284   29.930   1.3070   29.280   1.3190 0.6464000 1.857000 
1 1 1   54   11   10 o   10.050   2.2070   11.580   3.0890   8.5250   3.1530 3.059000 4.414000 
1 1 1   54   11   11 o   7.4030   2.1250   6.8200   2.9330   7.9860   3.0770 -1.166000 4.251000 
1 1 1   54   11   12 o   13.400   1.9360   12.570   2.8130   14.230   2.6610 -1.663000 3.872000 
1 1 1   54   11   13 o   12.790   2.0050   14.870   2.5540   10.710   3.0920 4.153000 4.010000 
1 1 1   54   11   14 o   20.910   1.2050   20.540   1.7490   21.290   1.6580 -0.7452000 2.410000 
1 1 1   54   11   15 f   15.330   1.6180   14.670   2.3480   15.990   2.2270 -1.321000 3.236000 
1 1 1   54   11   16 o   8.5230   2.1390   7.3890   2.9780   9.6580   3.0730 -2.269000 4.279000 
1 1 1   54   11   17 o   18.050   1.3730   16.560   2.0960   19.540   1.7730 -2.979000 2.745000 
1 1 1   54   11   18 o   27.560   0.8808   27.960   1.2040   27.160   1.2860 0.7979000 1.762000 
1 1 1   54   11   19 o   16.340   1.4890   16.300   2.0790   16.390   2.1320 -0.8930000E-01 2.978000 
1 1 1   54   11   20 o   5.9940   1.8880   6.2240   2.7270   5.7640   2.6120 0.4596000 3.776000 
1 1 1   54   12    0 o   4.9590   2.4020   4.9590   2.4020   4.9590   2.4020 0.000000 0.000000 
1 1 1   54   12    1 o   19.110   1.5190   20.940   1.9880   17.280   2.2980 3.659000 3.038000 
1 1 1   54   12    2 o   8.3340   2.1700   6.3700   2.8460   10.300   3.2760 -3.927000 4.340000 
1 1 1   54   12    3 o   35.030   0.8927   35.190   1.3610   34.860   1.1550 0.3343000 1.785000 
1 1 1   54   12    4 o   26.400   1.2870   22.890   2.0200   29.900   1.5970 -7.011000 2.575000 
1 1 1   54   12    5 o   18.480   1.5040   17.930   2.1890   19.030   2.0630 -1.096000 3.008000 
1 1 1   54   12    6 f   21.990   1.3500   22.950   1.7260   21.030   2.0760 1.920000 2.700000 
1 1 1   54   12    7 o   35.660   0.7739   35.620   1.0800   35.700   1.1090 -0.8015000E-01 1.548000 
1 1 1   54   12    8 o   24.880   1.0780   25.430   1.5280   24.320   1.5200 1.109000 2.156000 
1 1 1   54   12    9 o   28.540   0.9217   28.410   1.2940   28.660   1.3130 -0.2479000 1.843000 
1 1 1   54   12   10 o   9.6050   2.2710   9.6110   3.2790   9.5980   3.1420 0.1320000E-01 4.542000 
1 1 1   54   12   11 o   18.170   1.4520   18.300   2.0310   18.040   2.0770 0.2560000 2.905000 
1 1 1   54   12   12 o   9.3990   2.1050   6.8320   2.9660   11.970   2.9880 -5.133000 4.210000 
1 1 1   54   12   13 o   7.2490   2.1130   7.1440   2.9640   7.3530   3.0110 -0.2085000 4.225000 
1 1 1   54   12   14 o   8.5620   2.1110   6.8170   2.8680   10.310   3.0990 -3.490000 4.222000 
1 1 1   54   12   15 o   16.810   1.4910   15.070   2.4020   18.550   1.7680 -3.482000 2.982000 
1 1 1   54   12   16 o   6.1570   1.9130   5.5230   2.5550   6.7910   2.8470 -1.269000 3.826000 
1 1 1   54   12   17 o   15.180   1.6250   14.390   2.3490   15.960   2.2450 -1.572000 3.249000 
1 1 1   54   12   18 o   10.970   2.0960   9.5030   3.0770   12.430   2.8470 -2.927000 4.192000 
1 1 1   54   12   19 o   17.020   1.4350   14.800   2.3070   19.230   1.7080 -4.429000 2.870000 
1 1 1   54   12   20 f   15.730   1.5910   13.630   2.5660   17.820   1.8810 -4.193000 3.181000 
1 1 1   54   13    0 o   10.820   3.7780   10.820   3.7780   10.820   3.7780 0.000000 0.000000 
1 1 1   54   13    1 o   21.090   1.4740   21.630   1.9390   20.540   2.2200 1.098000 2.947000 
1 1 1   54   13    2 o   19.400   1.6960   19.740   2.3030   19.060   2.4910 0.6779000 3.392000 
1 1 1   54   13    3 o   27.090   1.0480   27.000   1.5240   27.180   1.4390 -0.1828000 2.096000 
1 1 1   54   13    4 o   15.730   1.8270   18.450   2.1880   13.010   2.9260 5.434000 3.653000 
1 1 1   54   13    5 o   27.810   1.0940   26.290   1.5320   29.330   1.5610 -3.033000 2.187000 
1 1 1   54   13    6 o   17.990   1.5070   18.450   2.1130   17.530   2.1490 0.9216000 3.014000 
1 1 1   54   13    7 o   27.320   0.9849   26.920   1.4190   27.730   1.3670 -0.8086000 1.970000 
1 1 1   54   13    8 o   12.100   1.9940   15.160   2.4840   9.0450   3.1200 6.119000 3.988000 
1 1 1   54   13    9 o   19.850   1.2910   19.490   1.8690   20.210   1.7820 -0.7117000 2.583000 
1 1 1   54   13   10 o   10.820   2.1420   12.100   2.9550   9.5360   3.1020 2.563000 4.284000 
1 1 1   54   13   11 o   19.700   1.2980   20.910   1.7570   18.490   1.9100 2.419000 2.595000 
1 1 1   54   13   12 o   9.4550   2.1590   11.260   3.0960   7.6470   3.0090 3.616000 4.318000 
1 1 1   54   13   13 o   6.9720   2.0180   5.4210   2.5410   8.5230   3.1360 -3.102000 4.036000 
1 1 1   54   13   14 o   8.1060   2.1590   7.4960   2.9990   8.7170   3.1050 -1.221000 4.317000 
1 1 1   54   13   15 o   15.920   1.4920   14.970   2.2160   16.870   1.9980 -1.905000 2.984000 
1 1 1   54   13   16 o   6.1390   1.8980   7.0490   2.9020   5.2300   2.4470 1.819000 3.796000 
1 1 1   54   13   17 o   18.090   1.3600   17.980   1.9280   18.200   1.9170 -0.2191000 2.719000 
1 1 1   54   13   18 o   7.3200   2.0230   8.9270   3.0780   5.7120   2.6270 3.215000 4.046000 
1 1 1   54   13   19 o   13.760   1.7320   13.150   2.5830   14.370   2.3090 -1.225000 3.465000 
1 1 1   54   14    0 o   22.560   2.0020   22.560   2.0020   22.560   2.0020 0.000000 0.000000 
1 1 1   54   14    1 o   13.010   1.9660   17.630   2.1650   8.3860   3.2840 9.247000 3.933000 
1 1 1   54   14    2 o   6.2080   1.9710   5.0960   2.4500   7.3190   3.0890 -2.224000 3.943000 
1 1 1   54   14    3 o   13.020   2.2290   11.340   3.3310   14.690   2.9620 -3.357000 4.457000 
1 1 1   54   14    4 o   8.3710   2.2330   9.5360   3.2920   7.2050   3.0160 2.331000 4.465000 
1 1 1   54   14    5 o   33.360   0.8504   33.740   1.1640   32.980   1.2400 0.7543000 1.701000 
1 1 1   54   14    6 o   23.790   1.1520   23.990   1.6400   23.590   1.6200 0.4075000 2.305000 
1 1 1   54   14    7 o   10.210   2.2260   11.190   3.0580   9.2330   3.2370 1.960000 4.453000 
1 1 1   54   14    8 o   22.410   1.2090   23.420   1.6340   21.410   1.7820 2.007000 2.418000 
1 1 1   54   14    9 o   23.640   1.0850   24.350   1.4610   22.940   1.6040 1.410000 2.170000 
1 1 1   54   14   10 f   22.870   1.1560   23.410   1.6170   22.320   1.6520 1.093000 2.312000 
1 1 1   54   14   11 o   10.120   2.1770   11.150   3.0200   9.0880   3.1370 2.063000 4.355000 
1 1 1   54   14   12 o   10.930   2.1290   10.640   3.1110   11.220   2.9060 -0.5895000 4.257000 
1 1 1   54   14   13 o   8.4010   2.1730   9.1410   3.1330   7.6610   3.0130 1.480000 4.347000 
1 1 1   54   14   14 o   8.6750   2.0630   10.770   3.0170   6.5790   2.8140 4.192000 4.126000 
1 1 1   54   14   15 o   26.360   0.9181   26.430   1.3030   26.290   1.2940 0.1403000 1.836000 
1 1 1   54   14   16 o   7.0830   2.0500   7.6930   2.9850   6.4720   2.8090 1.221000 4.099000 
1 1 1   54   14   17 o   11.690   1.9580   14.490   2.4140   8.8980   3.0820 5.589000 3.915000 
1 1 1   54   14   18 o   11.660   2.1580   10.950   2.9320   12.360   3.1670 -1.407000 4.316000 
1 1 1   54   15    0 o   18.080   2.0900   18.080   2.0900   18.080   2.0900 0.000000 0.000000 
1 1 1   54   15    1 o   27.280   1.0300   27.790   1.4380   26.780   1.4740 1.006000 2.059000 
1 1 1   54   15    2 o   16.080   1.8520   12.250   3.0730   19.900   2.0680 -7.655000 3.704000 
1 1 1   54   15    3 o   11.660   2.2230   10.040   3.2850   13.270   2.9980 -3.224000 4.447000 
1 1 1   54   15    4 o   8.7140   2.2150   10.720   3.3210   6.7070   2.9310 4.014000 4.430000 
1 1 1   54   15    5 o   29.770   0.9291   29.370   1.3360   30.170   1.2910 -0.8034000 1.858000 
1 1 1   54   15    6 o   8.6690   2.2480   8.1100   3.1540   9.2280   3.2030 -1.118000 4.495000 
1 1 1   54   15    7 o   9.7510   2.2490   10.220   3.1680   9.2800   3.1940 0.9416000 4.498000 
1 1 1   54   15    8 o   13.920   1.8830   14.710   2.5340   13.120   2.7860 1.590000 3.766000 
1 1 1   54   15    9 o   27.580   0.9281   27.930   1.2910   27.230   1.3340 0.7087000 1.856000 
1 1 1   54   15   10 o   8.4990   2.1300   9.9460   3.0910   7.0520   2.9320 2.894000 4.260000 
1 1 1   54   15   11 o   15.770   1.5770   16.380   2.1610   15.170   2.2970 1.208000 3.154000 
1 1 1   54   15   12 o   11.130   2.0240   9.5020   3.1420   12.750   2.5530 -3.250000 4.048000 
1 1 1   54   15   13 o   6.5130   1.8940   8.5080   3.0710   4.5180   2.2170 3.990000 3.788000 
1 1 1   54   15   14 o   18.790   1.3140   17.250   2.0220   20.320   1.6800 -3.077000 2.629000 
1 1 1   54   15   15 o   33.750   0.8401   34.190   1.0370   33.310   1.3220 0.8843000 1.680000 
1 1 1   54   15   16 o   6.5970   2.0230   5.4110   2.5090   7.7820   3.1750 -2.372000 4.047000 
1 1 1   54   15   17 o   24.410   1.0770   25.400   1.3650   23.420   1.6670 1.972000 2.154000 
1 1 1   54   16    0 o   5.0710   2.4450   5.0710   2.4450   5.0710   2.4450 0.000000 0.000000 
1 1 1   54   16    1 o   14.060   1.9630   14.230   2.7040   13.890   2.8460 0.3349000 3.925000 
1 1 1   54   16    2 o   17.010   1.6090   17.420   2.1810   16.600   2.3660 0.8270000 3.217000 
1 1 1   54   16    3 o   8.5620   2.2650   7.9920   3.2090   9.1320   3.1980 -1.140000 4.530000 
1 1 1   54   16    4 o   10.310   2.2610   11.000   3.2000   9.6180   3.1950 1.386000 4.522000 
1 1 1   54   16    5 o   19.920   1.3200   18.950   1.9230   20.890   1.8080 -1.937000 2.639000 
1 1 1   54   16    6 o   10.600   2.2030   12.140   3.0400   9.0570   3.1880 3.084000 4.406000 
1 1 1   54   16    7 o   11.170   2.1850   10.990   3.0700   11.350   3.1110 -0.3529000 4.370000 
1 1 1   54   16    8 o   8.6730   2.1360   6.6000   2.8930   10.740   3.1440 -4.145000 4.272000 
1 1 1   54   16    9 o   9.7780   2.1650   8.8320   3.0870   10.720   3.0350 -1.892000 4.329000 
1 1 1   54   16   10 o   19.230   1.3060   20.010   1.7640   18.440   1.9260 1.562000 2.612000 
1 1 1   54   16   11 o   13.210   1.9970   11.910   2.7930   14.510   2.8550 -2.603000 3.994000 
1 1 1   54   16   12 o   7.3570   2.0860   8.4950   3.0980   6.2200   2.7950 2.275000 4.172000 
1 1 1   54   16   13 o   15.750   1.7580   16.220   2.2310   15.290   2.7180 0.9248000 3.517000 
1 1 1   54   16   14 o   10.770   2.0840   12.500   2.7660   9.0430   3.1170 3.452000 4.167000 
1 1 1   54   16   15 o   13.400   1.9010   14.300   2.4010   12.500   2.9490 1.800000 3.803000 
1 1 1   54   16   16 o   12.710   1.9330   17.940   2.2200   7.4880   3.1660 10.45000 3.867000 
1 1 1   54   17    0 o   8.7800   3.1200   8.7800   3.1200   8.7800   3.1200 0.000000 0.000000 
1 1 1   54   17    1 o   16.680   1.5940   16.350   2.2470   17.010   2.2610 -0.6672000 3.187000 
1 1 1   54   17    2 o   7.2310   2.1410   6.6980   2.9090   7.7630   3.1420 -1.064000 4.282000 
1 1 1   54   17    3 o   18.890   1.4120   18.290   2.0720   19.480   1.9180 -1.199000 2.823000 
1 1 1   54   17    4 o   22.650   1.1810   23.080   1.6720   22.210   1.6700 0.8674000 2.363000 
1 1 1   54   17    5 o   13.060   2.0200   11.790   3.0450   14.340   2.6550 -2.547000 4.040000 
1 1 1   54   17    6 o   14.980   1.8760   14.390   2.5510   15.570   2.7510 -1.186000 3.752000 
1 1 1   54   17    7 o   24.870   1.0460   24.840   1.4440   24.900   1.5130 -0.5876000E-01 2.091000 
1 1 1   54   17    8 o   9.0420   2.1960   7.5680   3.0220   10.520   3.1870 -2.948000 4.391000 
1 1 1   54   17    9 o   7.1860   2.0960   6.8400   2.8820   7.5320   3.0430 -0.6922000 4.192000 
1 1 1   54   17   10 o   12.650   2.0390   15.940   2.5170   9.3580   3.2090 6.579000 4.079000 
1 1 1   54   17   11 o   7.7930   2.2060   8.5920   3.2820   6.9930   2.9480 1.599000 4.412000 
1 1 1   54   17   12 o   8.3240   2.2550   8.6770   3.2610   7.9700   3.1170 0.7076000 4.511000 
1 1 1   54   17   13 o   23.450   1.2360   23.050   1.7190   23.850   1.7780 -0.7977000 2.473000 
1 1 1   54   17   14 o   13.060   2.1490   13.250   3.2720   12.880   2.7870 0.3732000 4.298000 
1 1 1   54   17   15 o   23.150   3.7620  ?   ?    23.150   3.7620      ?      ? 
1 1 1   54   18    0 o   12.020   3.8720   12.020   3.8720   12.020   3.8720 0.000000 0.000000 
1 1 1   54   18    1 o   13.700   2.7490   13.760   3.7080   13.640   4.0590 0.1241000 5.498000 
1 1 1   54   18    2 o   17.020   2.1030   18.380   2.9040   15.660   3.0420 2.722000 4.206000 
1 1 1   54   18    3 o   13.750   2.5060   12.810   3.9960   14.680   3.0240 -1.871000 5.011000 
1 1 1   54   18    4 o   32.970   1.5060  ?   ?    32.970   1.5060      ?      ? 
1 1 1   54   18    5 o   15.030   2.3610   18.890   3.0670   11.180   3.5900 7.708000 4.722000 
1 1 1   54   18    6 o   18.690   1.9600   20.630   2.8810   16.750   2.6570 3.879000 3.919000 
1 1 1   54   18    7 o   20.080   1.8850   20.880   2.7760   19.270   2.5520 1.613000 3.771000 
1 1 1   54   18    8 o   23.030   1.6040   24.000   2.4940   22.070   2.0170 1.924000 3.207000 
1 1 1   54   18    9 o   12.490   2.6390   10.020   4.2110   14.950   3.1810 -4.925000 5.277000 
1 1 1   54   18   10 f   13.650   2.8910   15.370   4.6680   11.930   3.4120 3.444000 5.782000 
1 1 1   54   18   11 o   6.5920   2.2010   6.5780   3.2060   6.6050   3.0150 -0.2712000E-01 4.401000 
1 1 1   54   18   12 f   7.2190   2.4020   9.3300   4.1120   5.1080   2.4850 4.222000 4.805000 
1 1 1   54   18   13 o   23.770   2.0540   22.550   3.7180   25.000   1.7470 -2.453000 4.107000 
1 1 1   54   19    0 o   35.950   1.6270   35.950   1.6270   35.950   1.6270 0.000000 0.000000 
1 1 1   54   19    1 o   12.970   2.7280   10.700   3.9470   15.240   3.7670 -4.540000 5.456000 
1 1 1   54   19    2 o   10.750   2.7180   9.7630   3.7970   11.740   3.8890 -1.972000 5.436000 
1 1 1   54   19    3 o   21.690   2.5370   23.850   3.2520   19.530   3.8940 4.316000 5.074000 
1 1 1   54   19    4 o   29.890   2.0820   27.520   3.1920   32.260   2.6740 -4.745000 4.164000 
1 1 1   54   19    5 o   11.140   3.1330   10.870   4.4500   11.410   4.4110 -0.5408000 6.265000 
1 1 1   54   19    6 o   14.420   3.2220   14.870   4.6000   13.980   4.5120 0.8963000 6.443000 
1 1 1   54   19    7 f   13.250   3.1690   10.120   4.4140   16.370   4.5480 -6.241000 6.338000 
1 1 1   54   19    8 o   18.770   2.8360   18.510   4.3270   19.030   3.6670 -0.5200000 5.672000 
1 1 1   54   19    9 o   16.460   4.5160  ?   ?    16.460   4.5160      ?      ? 
1 1 1   54   19   10 o   26.220   2.7350  ?   ?    26.220   2.7350      ?      ? 
1 1 1   54   19   11 o   17.660   4.1990  ?   ?    17.660   4.1990      ?      ? 
1 1 1   55    0    1 f   10.690   3.2190   10.690   3.2190   10.690   3.2190 0.000000 0.000000 
1 1 1   55    0    2 o   23.120   2.2440   23.120   2.2440   23.120   2.2440 0.000000 0.000000 
1 1 1   55    0    3 o   44.620   0.9574   44.620   0.9574   44.620   0.9574 0.000000 0.000000 
1 1 1   55    0    4 o   35.850   1.1940   35.850   1.1940   35.850   1.1940 0.000000 0.000000 
1 1 1   55    0    5 o   63.930   0.9973   63.930   0.9973   63.930   0.9973 0.000000 0.000000 
1 1 1   55    0    6 o   13.440   3.3440   13.440   3.3440   13.440   3.3440 0.000000 0.000000 
1 1 1   55    0    7 o   12.520   3.4810   12.520   3.4810   12.520   3.4810 0.000000 0.000000 
1 1 1   55    0    8 o   41.110   1.0300   41.110   1.0300   41.110   1.0300 0.000000 0.000000 
1 1 1   55    0    9 o   30.750   1.2380   30.750   1.2380   30.750   1.2380 0.000000 0.000000 
1 1 1   55    0   10 o   8.0540   3.1600   8.0540   3.1600   8.0540   3.1600 0.000000 0.000000 
1 1 1   55    0   11 o   17.240   2.1310   17.240   2.1310   17.240   2.1310 0.000000 0.000000 
1 1 1   55    0   12 o   10.040   3.2220   10.040   3.2220   10.040   3.2220 0.000000 0.000000 
1 1 1   55    0   13 o   7.9260   3.1180   7.9260   3.1180   7.9260   3.1180 0.000000 0.000000 
1 1 1   55    0   14 o   31.960   1.1910   31.960   1.1910   31.960   1.1910 0.000000 0.000000 
1 1 1   55    0   15 o   7.2090   2.9840   7.2090   2.9840   7.2090   2.9840 0.000000 0.000000 
1 1 1   55    0   16 o   12.080   2.8010   12.080   2.8010   12.080   2.8010 0.000000 0.000000 
1 1 1   55    0   17 o   5.5790   2.5860   5.5790   2.5860   5.5790   2.5860 0.000000 0.000000 
1 1 1   55    0   18 o   5.8960   2.6560   5.8960   2.6560   5.8960   2.6560 0.000000 0.000000 
1 1 1   55    0   19 f   8.5510   2.9700   8.5510   2.9700   8.5510   2.9700 0.000000 0.000000 
1 1 1   55    0   20 o   5.7900   2.6380   5.7900   2.6380   5.7900   2.6380 0.000000 0.000000 
1 1 1   55    0   21 o   9.6250   3.0000   9.6250   3.0000   9.6250   3.0000 0.000000 0.000000 
1 1 1   55    1    0 o   39.390   1.0610   39.390   1.0610   39.390   1.0610 0.000000 0.000000 
1 1 1   55    1    1 o   14.250   2.0720   16.910   2.2670   11.580   3.4700 5.326000 4.144000 
1 1 1   55    1    2 o   31.510   0.9782   30.430   1.5000   32.590   1.2550 -2.155000 1.956000 
1 1 1   55    1    3 o   41.310   0.7415   42.170   1.0360   40.450   1.0610 1.715000 1.483000 
1 1 1   55    1    4 o   28.080   1.0120   27.220   1.4550   28.940   1.4060 -1.715000 2.023000 
1 1 1   55    1    5 o   52.510   0.6777   54.530   0.9994   50.500   0.9156 4.036000 1.355000 
1 1 1   55    1    6 o   16.170   1.9780   16.510   2.7390   15.840   2.8530 0.6692000 3.955000 
1 1 1   55    1    7 o   18.080   1.7280   16.470   2.6430   19.680   2.2270 -3.220000 3.456000 
1 1 1   55    1    8 o   39.530   0.6964   38.750   0.9964   40.300   0.9733 -1.548000 1.393000 
1 1 1   55    1    9 o   17.290   1.7670   19.120   1.9800   15.460   2.9260 3.663000 3.533000 
1 1 1   55    1   10 o   6.2120   1.9580   6.6250   2.8700   5.7990   2.6640 0.8260000 3.916000 
1 1 1   55    1   11 o   23.780   1.2740   24.480   1.8950   23.070   1.7030 1.404000 2.548000 
1 1 1   55    1   12 o   28.290   0.9514   30.470   1.2380   26.100   1.4450 4.366000 1.903000 
1 1 1   55    1   13 f   8.1800   2.0140   10.840   3.0920   5.5210   2.5810 5.319000 4.027000 
1 1 1   55    1   14 o   13.300   2.0000   14.570   2.6030   12.030   3.0370 2.543000 4.000000 
1 1 1   55    1   15 o   8.1200   2.1080   6.4090   2.8040   9.8300   3.1480 -3.421000 4.215000 
1 1 1   55    1   16 o   26.650   0.9488   28.160   1.2670   25.140   1.4120 3.024000 1.898000 
1 1 1   55    1   17 o   6.4110   1.9600   5.9710   2.6790   6.8500   2.8620 -0.8785000 3.920000 
1 1 1   55    1   18 o   7.1600   2.0350   6.0260   2.6960   8.2940   3.0480 -2.268000 4.069000 
1 1 1   55    1   19 o   7.3910   2.0970   7.1270   2.9140   7.6540   3.0150 -0.5277000 4.193000 
1 1 1   55    1   20 o   5.7720   1.8410   5.7640   2.6070   5.7810   2.5980 -0.1681000E-01 3.681000 
1 1 1   55    1   21 o   13.100   1.8550   10.830   3.0000   15.370   2.1830 -4.541000 3.710000 
1 1 1   55    2    0 o   61.160   0.8528   61.160   0.8528   61.160   0.8528 0.000000 0.000000 
1 1 1   55    2    1 o   16.590   1.6860   17.950   2.2110   15.220   2.5450 2.730000 3.371000 
1 1 1   55    2    2 o   35.370   0.8477   36.080   1.0950   34.650   1.2940 1.428000 1.695000 
1 1 1   55    2    3 o   38.830   0.8460   40.830   1.0240   36.830   1.3470 3.998000 1.692000 
1 1 1   55    2    4 o   5.1680   2.5370   5.1680   2.5370  ?   ?       ?      ? 
1 1 1   55    2    5 o   36.910   0.9749   39.780   1.2960   34.040   1.4570 5.746000 1.950000 
1 1 1   55    2    6 o   15.330   1.8940   18.120   2.1720   12.540   3.1040 5.578000 3.788000 
1 1 1   55    2    7 o   20.560   1.4970   19.670   2.3940   21.440   1.8000 -1.770000 2.995000 
1 1 1   55    2    8 f   24.690   1.1140   24.650   1.5590   24.730   1.5930 -0.8479000E-01 2.229000 
1 1 1   55    2    9 o   14.420   1.8350   15.800   2.3350   13.040   2.8330 2.759000 3.671000 
1 1 1   55    2   10 o   8.0090   2.2180   7.7280   3.0950   8.2900   3.1780 -0.5624000 4.436000 
1 1 1   55    2   11 o   27.470   0.9564   27.700   1.3270   27.240   1.3770 0.4543000 1.913000 
1 1 1   55    2   12 o   26.080   1.0310   26.590   1.4030   25.580   1.5100 1.008000 2.061000 
1 1 1   55    2   13 o   8.9160   2.2470   8.0620   3.1130   9.7700   3.2400 -1.708000 4.493000 
1 1 1   55    2   14 o   25.330   1.0330   25.120   1.4420   25.540   1.4790 -0.4191000 2.066000 
1 1 1   55    2   15 o   6.9410   1.9680   5.0130   2.4090   8.8680   3.1130 -3.855000 3.936000 
1 1 1   55    2   16 o   43.810   0.6264   44.890   0.8812   42.740   0.8906 2.142000 1.253000 
1 1 1   55    2   17 o   21.640   1.1630   20.080   1.7120   23.190   1.5750 -3.108000 2.327000 
1 1 1   55    2   18 o   10.080   2.0850   11.780   2.8380   8.3770   3.0540 3.408000 4.169000 
1 1 1   55    2   19 o   10.240   2.0870   10.460   2.9930   10.020   2.9100 0.4351000 4.174000 
1 1 1   55    2   20 o   8.0310   2.0460   6.0780   2.7050   9.9840   3.0690 -3.906000 4.092000 
1 1 1   55    2   21 o   12.650   2.0250   12.800   3.0410   12.510   2.6760 0.2923000 4.051000 
1 1 1   55    3    0 f   64.700   0.8099   64.700   0.8099   64.700   0.8099 0.000000 0.000000 
1 1 1   55    3    1 o   11.160   1.7610   16.680   2.3150   5.6410   2.6560 11.04000 3.523000 
1 1 1   55    3    2 o   40.950   0.7476   41.080   1.0610   40.820   1.0540 0.2598000 1.495000 
1 1 1   55    3    3 o   25.520   1.2500   28.740   1.6930   22.310   1.8400 6.430000 2.500000 
1 1 1   55    3    5 o   17.510   1.6730   19.680   2.0810   15.340   2.6200 4.344000 3.346000 
1 1 1   55    3    6 o   26.070   1.0530   27.080   1.4380   25.060   1.5400 2.017000 2.107000 
1 1 1   55    3    7 o   9.8090   2.2330   11.250   3.1380   8.3640   3.1790 2.890000 4.467000 
1 1 1   55    3    8 o   14.920   1.8420   10.770   3.1530   19.060   1.9050 -8.288000 3.684000 
1 1 1   55    3    9 o   5.9930   1.9320   5.4630   2.5750   6.5220   2.8820 -1.059000 3.865000 
1 1 1   55    3   10 o   5.2700   1.7670   5.5980   2.6110   4.9410   2.3830 0.6564000 3.535000 
1 1 1   55    3   11 o   22.940   1.1760   22.650   1.6820   23.230   1.6430 -0.5781000 2.351000 
1 1 1   55    3   12 o   19.080   1.3890   19.260   1.9380   18.890   1.9910 0.3719000 2.779000 
1 1 1   55    3   13 o   12.610   1.9270   16.590   2.2170   8.6220   3.1520 7.966000 3.854000 
1 1 1   55    3   14 o   35.480   0.7854   34.320   1.1520   36.640   1.0680 -2.314000 1.571000 
1 1 1   55    3   15 o   7.5750   2.1050   6.1880   2.7430   8.9630   3.1940 -2.775000 4.210000 
1 1 1   55    3   16 f   32.050   0.7899   32.440   1.0920   31.650   1.1420 0.7857000 1.580000 
1 1 1   55    3   17 o   20.060   1.2430   18.270   1.9460   21.860   1.5470 -3.587000 2.486000 
1 1 1   55    3   18 o   8.6500   2.1750   9.3240   3.1030   7.9760   3.0480 1.348000 4.349000 
1 1 1   55    3   19 o   11.660   2.0100   11.440   2.7470   11.880   2.9360 -0.4441000 4.021000 
1 1 1   55    3   20 o   14.170   1.7440   9.9110   3.0110   18.420   1.7630 -8.511000 3.489000 
1 1 1   55    4    0 f   54.330   0.9059   54.330   0.9059   54.330   0.9059 0.000000 0.000000 
1 1 1   55    4    1 o   7.7590   2.1360   9.6530   3.2960   5.8660   2.7180 3.787000 4.272000 
1 1 1   55    4    2 o   38.960   0.7443   39.770   1.0310   38.160   1.0740 1.610000 1.489000 
1 1 1   55    4    3 o   5.9480   1.9320   6.4430   2.8780   5.4530   2.5790 0.9902000 3.864000 
1 1 1   55    4    4 f   5.9980   2.7790   5.9980   2.7790  ?   ?       ?      ? 
1 1 1   55    4    5 o   21.190   1.3250   20.030   1.9420   22.350   1.8020 -2.324000 2.649000 
1 1 1   55    4    6 f   28.920   1.0190   28.300   1.5690   29.550   1.3000 -1.250000 2.038000 
1 1 1   55    4    7 o   24.970   1.0770   24.140   1.5820   25.810   1.4610 -1.671000 2.153000 
1 1 1   55    4    8 o   25.170   1.1140   24.200   1.5500   26.130   1.6020 -1.931000 2.229000 
1 1 1   55    4    9 o   7.4180   2.0170   5.2570   2.4930   9.5790   3.1720 -4.322000 4.034000 
1 1 1   55    4   10 o   6.6560   1.9560   4.8000   2.3330   8.5120   3.1410 -3.712000 3.913000 
1 1 1   55    4   11 o   19.440   1.3430   18.950   1.9380   19.920   1.8590 -0.9775000 2.685000 
1 1 1   55    4   12 o   35.090   0.7981   34.760   1.1350   35.430   1.1230 -0.6756000 1.596000 
1 1 1   55    4   13 o   11.860   2.1650   11.830   3.0480   11.890   3.0750 -0.6405000E-01 4.330000 
1 1 1   55    4   14 f   16.470   1.6280   13.790   2.6300   19.150   1.9200 -5.360000 3.257000 
1 1 1   55    4   15 o   8.0420   2.0630   6.2790   2.7730   9.8050   3.0540 -3.526000 4.125000 
1 1 1   55    4   16 o   16.420   1.5000   17.050   2.1070   15.780   2.1370 1.271000 3.000000 
1 1 1   55    4   17 o   8.0850   2.1440   6.6570   2.8270   9.5130   3.2230 -2.856000 4.287000 
1 1 1   55    4   18 o   14.810   1.6110   14.010   2.3340   15.610   2.2210 -1.599000 3.222000 
1 1 1   55    4   19 o   13.620   1.7780   16.270   2.1490   10.970   2.8340 5.302000 3.557000 
1 1 1   55    4   20 o   7.9690   2.1320   7.5760   2.9700   8.3610   3.0610 -0.7841000 4.265000 
1 1 1   55    5    0 o   31.030   1.4950   31.030   1.4950   31.030   1.4950 0.000000 0.000000 
1 1 1   55    5    1 o   12.640   2.3300   11.090   3.5350   14.180   3.0360 -3.091000 4.660000 
1 1 1   55    5    2 f   32.400   0.8758   33.270   1.2390   31.530   1.2380 1.739000 1.752000 
1 1 1   55    5    3 o   22.820   1.2390   21.540   1.8190   24.110   1.6830 -2.574000 2.478000 
1 1 1   55    5    4 o   11.900   2.2130   9.9840   3.3420   13.820   2.9020 -3.837000 4.427000 
1 1 1   55    5    5 o   12.190   2.0820   15.990   2.6450   8.3850   3.2150 7.609000 4.163000 
1 1 1   55    5    6 o   20.670   1.3280   20.230   1.8840   21.120   1.8710 -0.8837000 2.655000 
1 1 1   55    5    7 o   31.240   0.9032   31.850   1.2980   30.640   1.2560 1.217000 1.806000 
1 1 1   55    5    8 o   34.190   0.8162   34.010   1.1730   34.370   1.1350 -0.3629000 1.632000 
1 1 1   55    5    9 o   20.500   1.4300   20.810   2.1840   20.190   1.8470 0.6142000 2.860000 
1 1 1   55    5   10 o   14.530   1.9020   10.970   3.2070   18.090   2.0440 -7.119000 3.803000 
1 1 1   55    5   11 o   7.8170   2.1000   6.0300   2.7600   9.6040   3.1650 -3.574000 4.199000 
1 1 1   55    5   12 o   27.970   0.9438   27.420   1.3740   28.530   1.2940 -1.108000 1.888000 
1 1 1   55    5   13 o   17.550   1.4480   17.490   2.0690   17.600   2.0250 -0.1074000 2.895000 
1 1 1   55    5   14 o   7.6430   2.1250   5.6590   2.6180   9.6270   3.3480 -3.968000 4.250000 
1 1 1   55    5   15 o   15.630   1.7440   19.070   1.8250   12.190   2.9720 6.880000 3.488000 
1 1 1   55    5   16 o   25.700   0.9496   27.050   1.2760   24.350   1.4070 2.702000 1.899000 
1 1 1   55    5   17 o   8.8930   2.1440   9.8480   3.0920   7.9380   2.9710 1.910000 4.288000 
1 1 1   55    5   18 o   6.7130   2.0190   6.4370   2.7950   6.9890   2.9130 -0.5526000 4.038000 
1 1 1   55    5   19 o   24.070   0.9868   23.040   1.4110   25.090   1.3800 -2.050000 1.974000 
1 1 1   55    5   20 f   6.4760   1.9580   6.2630   2.7320   6.6890   2.8060 -0.4255000 3.916000 
1 1 1   55    6    0 o   31.350   1.3050   31.350   1.3050   31.350   1.3050 0.000000 0.000000 
1 1 1   55    6    1 o   9.9410   2.1020   13.510   3.0740   6.3780   2.8680 7.127000 4.204000 
1 1 1   55    6    2 o   31.310   0.9015   30.070   1.2960   32.550   1.2530 -2.476000 1.803000 
1 1 1   55    6    3 o   37.190   0.7976   37.920   1.1290   36.460   1.1270 1.458000 1.595000 
1 1 1   55    6    4 o   24.110   1.5850   18.490   2.4630   29.730   1.9940 -11.23000 3.169000 
1 1 1   55    6    5 o   16.280   2.0520   17.560   2.5780   15.000   3.1940 2.555000 4.104000 
1 1 1   55    6    6 f   20.600   1.5080   21.570   2.0660   19.630   2.1970 1.938000 3.016000 
1 1 1   55    6    7 o   8.3980   2.1600   6.5470   2.8670   10.250   3.2320 -3.703000 4.321000 
1 1 1   55    6    8 o   26.520   1.0050   26.630   1.4390   26.400   1.4030 0.2387000 2.010000 
1 1 1   55    6    9 o   15.630   1.6600   15.350   2.3230   15.910   2.3720 -0.5553000 3.320000 
1 1 1   55    6   10 o   10.330   2.2510   9.5830   3.2350   11.070   3.1290 -1.490000 4.501000 
1 1 1   55    6   11 o   12.600   2.0780   12.780   2.8920   12.420   2.9860 0.3669000 4.157000 
1 1 1   55    6   12 o   10.600   2.2440   12.160   3.1170   9.0430   3.2290 3.114000 4.488000 
1 1 1   55    6   13 o   11.740   2.0870   12.890   2.8410   10.600   3.0570 2.291000 4.173000 
1 1 1   55    6   14 o   13.120   1.8990   11.930   2.8810   14.310   2.4740 -2.374000 3.797000 
1 1 1   55    6   15 o   9.0160   2.1380   8.2420   3.0270   9.7900   3.0190 -1.548000 4.275000 
1 1 1   55    6   16 o   13.310   1.8280   13.360   2.6150   13.250   2.5560 0.1127000 3.657000 
1 1 1   55    6   17 o   9.2960   2.1020   11.280   2.9490   7.3100   2.9950 3.972000 4.203000 
1 1 1   55    6   18 o   14.580   1.6530   15.220   2.1970   13.930   2.4700 1.288000 3.306000 
1 1 1   55    6   19 o   18.360   1.2700   18.490   1.7690   18.240   1.8220 0.2412000 2.540000 
1 1 1   55    6   20 o   11.030   2.0480   10.650   2.9170   11.410   2.8760 -0.7565000 4.096000 
1 1 1   55    7    0 o   44.730   0.9653   44.730   0.9653   44.730   0.9653 0.000000 0.000000 
1 1 1   55    7    1 o   31.800   0.8855   32.380   1.2460   31.220   1.2580 1.160000 1.771000 
1 1 1   55    7    2 o   28.070   1.0870   27.470   1.6600   28.670   1.4050 -1.197000 2.175000 
1 1 1   55    7    3 o   48.010   0.7669   46.370   1.1230   49.660   1.0450 -3.285000 1.534000 
1 1 1   55    7    4 o   19.560   1.7150   21.060   2.2840   18.070   2.5590 2.986000 3.430000 
1 1 1   55    7    5 f   21.670   1.2880   21.470   1.8680   21.880   1.7750 -0.4038000 2.577000 
1 1 1   55    7    6 o   20.700   1.3070   20.840   1.8550   20.560   1.8410 0.2815000 2.613000 
1 1 1   55    7    7 o   20.910   1.2890   20.600   1.9090   21.210   1.7330 -0.6045000 2.578000 
1 1 1   55    7    8 o   14.460   1.7970   14.090   2.6440   14.830   2.4350 -0.7339000 3.594000 
1 1 1   55    7    9 o   20.150   1.2990   20.520   1.8520   19.790   1.8210 0.7315000 2.598000 
1 1 1   55    7   10 o   19.530   1.3160   17.880   2.0390   21.190   1.6630 -3.315000 2.631000 
1 1 1   55    7   11 o   23.060   1.1480   21.940   1.7340   24.170   1.5060 -2.230000 2.296000 
1 1 1   55    7   12 o   12.570   1.9640   10.850   3.0510   14.280   2.4740 -3.422000 3.928000 
1 1 1   55    7   13 o   16.020   1.6090   16.110   2.2340   15.920   2.3170 0.1852000 3.219000 
1 1 1   55    7   14 o   21.110   1.1930   21.410   1.6840   20.820   1.6900 0.5914000 2.385000 
1 1 1   55    7   15 o   7.4250   1.9900   5.4710   2.5220   9.3790   3.0800 -3.909000 3.981000 
1 1 1   55    7   16 o   18.620   1.2940   20.480   1.6470   16.760   1.9960 3.718000 2.588000 
1 1 1   55    7   17 o   8.2620   2.1740   8.3890   3.0990   8.1340   3.0500 0.2546000 4.348000 
1 1 1   55    7   18 o   31.820   0.7924   31.130   1.1170   32.510   1.1250 -1.382000 1.585000 
1 1 1   55    7   19 o   6.9930   2.0260   6.6220   2.8070   7.3640   2.9220 -0.7415000 4.051000 
1 1 1   55    8    0 o   40.360   1.0640   40.360   1.0640   40.360   1.0640 0.000000 0.000000 
1 1 1   55    8    1 o   19.570   1.5080   19.040   2.0730   20.090   2.1910 -1.045000 3.016000 
1 1 1   55    8    2 o   33.080   0.8359   33.250   1.1810   32.910   1.1840 0.3475000 1.672000 
1 1 1   55    8    3 o   34.650   0.8277   34.490   1.1740   34.820   1.1660 -0.3319000 1.655000 
1 1 1   55    8    4 o   6.2380   2.0040   5.9050   2.7420   6.5710   2.9230 -0.6655000 4.008000 
1 1 1   55    8    5 o   7.6380   2.1940   6.5040   2.8890   8.7730   3.3030 -2.269000 4.388000 
1 1 1   55    8    6 o   15.650   1.8320   17.870   2.1450   13.440   2.9710 4.434000 3.664000 
1 1 1   55    8    7 o   19.000   1.4290   17.570   2.1500   20.430   1.8840 -2.867000 2.858000 
1 1 1   55    8    8 o   18.030   1.4820   17.950   2.0600   18.110   2.1300 -0.1614000 2.963000 
1 1 1   55    8    9 o   9.5020   1.8200   13.770   2.6560   5.2330   2.4890 8.537000 3.640000 
1 1 1   55    8   10 o   26.100   1.0500   27.650   1.3890   24.560   1.5750 3.092000 2.100000 
1 1 1   55    8   11 o   9.5700   2.2090   10.870   3.1430   8.2730   3.1060 2.594000 4.419000 
1 1 1   55    8   12 o   10.790   2.1810   10.590   3.1060   11.000   3.0640 -0.4060000 4.363000 
1 1 1   55    8   13 o   27.200   0.9168   28.260   1.2860   26.140   1.3070 2.120000 1.834000 
1 1 1   55    8   14 o   19.560   1.2090   19.980   1.6340   19.130   1.7820 0.8464000 2.418000 
1 1 1   55    8   15 o   7.1290   2.0610   6.5720   2.8250   7.6860   3.0020 -1.113000 4.122000 
1 1 1   55    8   16 o   15.430   1.6420   17.090   2.1100   13.770   2.5160 3.315000 3.284000 
1 1 1   55    8   17 o   18.440   1.2930   17.140   1.9160   19.750   1.7370 -2.607000 2.587000 
1 1 1   55    8   18 o   21.260   1.1150   21.030   1.5730   21.490   1.5810 -0.4636000 2.231000 
1 1 1   55    8   19 o   9.7450   2.0640   8.0380   3.0210   11.450   2.8130 -3.414000 4.128000 
1 1 1   55    9    0 o   5.2680   2.5050   5.2680   2.5050   5.2680   2.5050 0.000000 0.000000 
1 1 1   55    9    1 o   8.0350   2.2170   7.6770   3.1090   8.3930   3.1610 -0.7159000 4.433000 
1 1 1   55    9    2 o   22.840   1.2260   22.190   1.7610   23.480   1.7080 -1.293000 2.453000 
1 1 1   55    9    3 o   18.550   1.5370   19.910   1.9310   17.200   2.3910 2.709000 3.074000 
1 1 1   55    9    4 o   5.6220   1.8710   5.0260   2.4470   6.2170   2.8320 -1.191000 3.742000 
1 1 1   55    9    5 f   19.510   1.4510   20.660   2.0060   18.360   2.0960 2.301000 2.901000 
1 1 1   55    9    6 o   29.740   0.9467   30.330   1.3130   29.160   1.3640 1.170000 1.893000 
1 1 1   55    9    7 o   12.820   2.0320   15.310   2.5500   10.320   3.1650 4.988000 4.065000 
1 1 1   55    9    8 o   26.270   1.0070   26.350   1.4430   26.190   1.4060 0.1568000 2.015000 
1 1 1   55    9    9 o   8.5150   2.1970   9.7220   3.1980   7.3090   3.0140 2.412000 4.395000 
1 1 1   55    9   10 o   16.870   1.5420   16.870   2.1970   16.870   2.1640 0.4196000E-04 3.084000 
1 1 1   55    9   11 o   10.260   2.2050   11.080   3.0740   9.4360   3.1630 1.644000 4.410000 
1 1 1   55    9   12 o   7.9550   2.0490   10.020   3.1130   5.8860   2.6650 4.139000 4.098000 
1 1 1   55    9   13 o   18.210   1.3290   18.440   1.8700   17.980   1.8880 0.4559000 2.657000 
1 1 1   55    9   14 o   17.520   1.3610   17.570   1.9160   17.480   1.9330 0.8535000E-01 2.722000 
1 1 1   55    9   15 o   10.330   2.0840   8.7840   3.0060   11.880   2.8860 -3.100000 4.167000 
1 1 1   55    9   16 o   6.8340   2.0230   6.7170   2.8450   6.9520   2.8770 -0.2350000 4.047000 
1 1 1   55    9   17 f   7.6050   2.0960   8.2620   3.0550   6.9470   2.8720 1.315000 4.193000 
1 1 1   55    9   18 o   5.7570   1.8560   5.5530   2.5500   5.9610   2.6960 -0.4074000 3.711000 
1 1 1   55   10    0 o   6.8660   2.9680   6.8660   2.9680   6.8660   2.9680 0.000000 0.000000 
1 1 1   55   10    1 o   23.530   1.1790   23.110   1.6520   23.950   1.6820 -0.8393000 2.358000 
1 1 1   55   10    2 o   10.700   2.2620   9.3420   3.2500   12.050   3.1460 -2.711000 4.523000 
1 1 1   55   10    3 o   9.2980   2.3180   8.4270   3.2690   10.170   3.2880 -1.742000 4.637000 
1 1 1   55   10    4 o   12.010   2.2160   12.960   2.9870   11.060   3.2750 1.899000 4.432000 
1 1 1   55   10    5 o   30.030   0.9320   29.080   1.3580   30.990   1.2770 -1.907000 1.864000 
1 1 1   55   10    6 o   14.770   1.8920   13.160   2.9790   16.370   2.3350 -3.215000 3.785000 
1 1 1   55   10    7 o   21.310   1.2430   21.610   1.6820   21.000   1.8310 0.6082000 2.486000 
1 1 1   55   10    8 o   14.240   1.8920   13.330   2.8880   15.150   2.4460 -1.812000 3.785000 
1 1 1   55   10    9 o   17.430   1.4740   16.770   2.1360   18.090   2.0330 -1.323000 2.949000 
1 1 1   55   10   10 o   12.620   2.0280   15.400   2.4940   9.8460   3.1980 5.549000 4.055000 
1 1 1   55   10   11 o   19.370   1.3140   20.570   1.7040   18.170   2.0010 2.394000 2.628000 
1 1 1   55   10   12 o   8.1060   2.1650   7.8380   3.0430   8.3730   3.0800 -0.5360000 4.330000 
1 1 1   55   10   13 o   8.8220   2.1510   9.4360   3.0780   8.2070   3.0060 1.229000 4.302000 
1 1 1   55   10   14 o   20.210   1.1730   20.170   1.6560   20.250   1.6630 -0.8759000E-01 2.347000 
1 1 1   55   10   15 o   7.7120   1.9960   9.6310   3.0280   5.7930   2.6010 3.838000 3.992000 
1 1 1   55   10   16 o   6.8020   1.9780   5.5350   2.5510   8.0680   3.0240 -2.532000 3.956000 
1 1 1   55   10   17 o   10.930   1.9950   8.2280   3.0300   13.640   2.5970 -5.414000 3.991000 
1 1 1   55   10   18 o   19.030   3.6670  ?   ?    19.030   3.6670      ?      ? 
1 1 1   55   11    0 o   24.010   1.5720   24.010   1.5720   24.010   1.5720 0.000000 0.000000 
1 1 1   55   11    1 o   11.970   2.2110   12.060   3.1040   11.870   3.1490 0.1962000 4.421000 
1 1 1   55   11    2 o   11.490   2.2680   10.420   3.2110   12.550   3.2040 -2.128000 4.536000 
1 1 1   55   11    3 o   10.910   2.2150   8.8990   3.2730   12.930   2.9850 -4.028000 4.430000 
1 1 1   55   11    4 o   8.0440   2.2270   9.2370   3.3220   6.8500   2.9660 2.387000 4.453000 
1 1 1   55   11    5 o   24.730   1.1170   23.650   1.6150   25.800   1.5430 -2.154000 2.234000 
1 1 1   55   11    6 o   10.260   2.2750   9.7770   3.2510   10.740   3.1840 -0.9644000 4.551000 
1 1 1   55   11    7 o   26.110   1.0080   26.340   1.4210   25.880   1.4320 0.4587000 2.017000 
1 1 1   55   11    8 o   17.920   1.4160   17.830   2.0410   18.010   1.9640 -0.1811000 2.833000 
1 1 1   55   11    9 o   20.510   1.2310   19.460   1.8150   21.570   1.6620 -2.108000 2.462000 
1 1 1   55   11   10 o   14.900   1.6540   14.690   2.3800   15.100   2.2970 -0.4060000 3.308000 
1 1 1   55   11   11 o   8.8340   2.1790   8.4360   3.0640   9.2320   3.1000 -0.7956000 4.359000 
1 1 1   55   11   12 o   10.620   2.1120   9.3580   3.1450   11.880   2.8190 -2.524000 4.223000 
1 1 1   55   11   13 o   9.0490   2.1570   10.180   3.0320   7.9140   3.0680 2.271000 4.313000 
1 1 1   55   11   14 o   12.810   1.8960   12.130   2.8020   13.500   2.5550 -1.373000 3.792000 
1 1 1   55   11   15 o   8.1160   2.1750   7.5800   2.9310   8.6530   3.2130 -1.072000 4.349000 
1 1 1   55   11   16 f   5.0650   1.7160   4.0500   2.0170   6.0800   2.7760 -2.030000 3.431000 
1 1 1   55   11   17 o   15.380   1.7810   16.430   2.0780   14.320   2.8930 2.118000 3.562000 
1 1 1   55   12    0 o   24.470   1.6030   24.470   1.6030   24.470   1.6030 0.000000 0.000000 
1 1 1   55   12    1 o   27.180   1.0930   26.370   1.6580   27.990   1.4250 -1.617000 2.187000 
1 1 1   55   12    2 o   23.780   1.1540   23.350   1.6240   24.210   1.6400 -0.8614000 2.308000 
1 1 1   55   12    3 o   12.050   2.1590   14.090   2.8900   10.010   3.2080 4.080000 4.318000 
1 1 1   55   12    4 o   9.5260   2.2490   7.5610   3.2620   11.490   3.0980 -3.930000 4.498000 
1 1 1   55   12    5 o   10.590   2.2050   8.7510   3.2110   12.430   3.0220 -3.678000 4.410000 
1 1 1   55   12    6 o   6.9660   2.0300   5.2990   2.5250   8.6330   3.1800 -3.335000 4.060000 
1 1 1   55   12    7 o   19.000   1.3530   18.020   1.9760   19.980   1.8480 -1.959000 2.706000 
1 1 1   55   12    8 o   23.740   1.1000   23.980   1.5660   23.500   1.5450 0.4834000 2.200000 
1 1 1   55   12    9 o   23.910   1.0550   25.000   1.4450   22.830   1.5370 2.161000 2.109000 
1 1 1   55   12   10 o   15.690   1.6410   17.580   2.0120   13.800   2.5920 3.778000 3.281000 
1 1 1   55   12   11 o   7.6630   2.1550   8.0670   3.0170   7.2590   3.0770 0.8072000 4.309000 
1 1 1   55   12   12 o   10.460   2.1490   8.6720   3.0680   12.240   3.0100 -3.570000 4.298000 
1 1 1   55   12   13 o   8.2820   2.0270   5.0870   2.4190   11.480   3.2530 -6.390000 4.054000 
1 1 1   55   12   14 o   9.7150   2.2400   10.290   3.0570   9.1410   3.2750 1.147000 4.480000 
1 1 1   55   12   15 o   9.3170   2.1300   6.6170   2.7990   12.020   3.2110 -5.401000 4.260000 
1 1 1   55   12   16 o   11.010   2.3010   11.430   3.1710   10.590   3.3350 0.8409000 4.602000 
1 1 1   55   13    0 o   20.870   1.7740   20.870   1.7740   20.870   1.7740 0.000000 0.000000 
1 1 1   55   13    1 o   22.180   1.2160   21.150   1.8050   23.210   1.6300 -2.055000 2.432000 
1 1 1   55   13    2 o   22.830   1.1700   23.440   1.5880   22.220   1.7180 1.216000 2.340000 
1 1 1   55   13    3 o   15.460   1.7650   14.450   2.6490   16.470   2.3330 -2.015000 3.530000 
1 1 1   55   13    4 o   12.370   2.1200   13.690   2.8740   11.040   3.1170 2.644000 4.239000 
1 1 1   55   13    5 o   6.1130   1.9030   7.4580   3.0070   4.7680   2.3320 2.690000 3.805000 
1 1 1   55   13    6 o   10.680   2.1770   8.8410   3.1480   12.530   3.0070 -3.684000 4.354000 
1 1 1   55   13    7 o   8.4130   2.1120   6.7240   2.8770   10.100   3.0910 -3.379000 4.223000 
1 1 1   55   13    8 o   13.300   2.0400   14.130   2.4870   12.470   3.2350 1.655000 4.081000 
1 1 1   55   13    9 o   14.250   1.9270   16.570   2.1340   11.940   3.2100 4.629000 3.855000 
1 1 1   55   13   10 o   10.680   2.1390   12.170   2.6820   9.1850   3.3330 2.988000 4.278000 
1 1 1   55   13   11 o   12.850   2.1350   11.110   3.2080   14.580   2.8170 -3.477000 4.269000 
1 1 1   55   13   12 o   24.980   1.1400   24.620   1.6520   25.330   1.5720 -0.7123000 2.281000 
1 1 1   55   13   13 o   11.220   2.1620   13.920   2.7930   8.5270   3.3020 5.393000 4.325000 
1 1 1   55   13   14 o   20.040   1.4190   19.170   2.0720   20.920   1.9400 -1.755000 2.838000 
1 1 1   55   13   15 o   11.210   2.1770   8.8130   3.1880   13.600   2.9660 -4.789000 4.354000 
1 1 1   55   14    0 f   17.000   2.1840   17.000   2.1840   17.000   2.1840 0.000000 0.000000 
1 1 1   55   14    1 o   18.850   1.4090   20.480   1.7890   17.210   2.1760 3.266000 2.817000 
1 1 1   55   14    2 o   13.730   2.1240   13.770   2.6800   13.700   3.2970 0.7139000E-01 4.249000 
1 1 1   55   14    3 o   13.490   2.1230   13.000   2.9490   13.980   3.0540 -0.9718000 4.245000 
1 1 1   55   14    4 f   10.950   2.1700   14.280   2.9750   7.6130   3.1610 6.664000 4.341000 
1 1 1   55   14    5 o   6.7490   2.1000   7.9180   3.2460   5.5810   2.6640 2.337000 4.199000 
1 1 1   55   14    6 o   21.100   1.4310   22.170   1.8730   20.030   2.1640 2.144000 2.862000 
1 1 1   55   14    7 o   18.430   1.6460   19.560   2.1070   17.300   2.5290 2.253000 3.292000 
1 1 1   55   14    8 o   6.9970   2.1700   7.3700   3.1350   6.6250   3.0000 0.7447000 4.339000 
1 1 1   55   14    9 o   14.040   2.0260   16.310   2.4330   11.760   3.2400 4.549000 4.051000 
1 1 1   55   14   10 f   15.950   1.8210   15.980   2.4930   15.920   2.6560 0.5714000E-01 3.642000 
1 1 1   55   14   11 o   6.7390   2.0660   7.2130   3.0100   6.2650   2.8310 0.9480000 4.132000 
1 1 1   55   14   12 o   25.780   1.1710   28.390   1.6090   23.160   1.7010 5.230000 2.341000 
1 1 1   55   14   13 o   13.610   2.4450   14.830   3.2670   12.390   3.6400 2.434000 4.891000 
1 1 1   55   14   14 o   25.630   1.2930   24.680   1.8280   26.570   1.8290 -1.891000 2.586000 
1 1 1   55   15    0 o   14.690   3.4580   14.690   3.4580   14.690   3.4580 0.000000 0.000000 
1 1 1   55   15    1 o   31.690   1.2820   33.190   1.8260   30.180   1.7990 3.003000 2.563000 
1 1 1   55   15    2 o   14.260   2.6090   11.750   3.9090   16.780   3.4570 -5.027000 5.219000 
1 1 1   55   15    3 o   8.7890   2.5550   7.2490   3.2930   10.330   3.9080 -3.079000 5.110000 
1 1 1   55   15    4 o   11.350   2.7180   9.7050   3.8590   12.990   3.8280 -3.283000 5.435000 
1 1 1   55   15    5 o   9.7100   2.6220   7.4880   3.3370   11.930   4.0460 -4.445000 5.245000 
1 1 1   55   15    6 o   14.630   2.5350   13.880   3.6340   15.370   3.5370 -1.497000 5.071000 
1 1 1   55   15    7 o   22.280   1.4880   22.880   1.7820   21.690   2.3850 1.199000 2.977000 
1 1 1   55   15    8 o   11.110   2.5060   13.030   3.4000   9.1910   3.6820 3.839000 5.012000 
1 1 1   55   15    9 o   19.530   1.9070   23.740   1.9660   15.310   3.2690 8.437000 3.815000 
1 1 1   55   15   10 o   9.7770   2.5210   10.860   3.5160   8.6930   3.6130 2.167000 5.041000 
1 1 1   55   15   11 o   11.660   2.7080   8.4210   3.4340   14.900   4.1870 -6.477000 5.415000 
1 1 1   55   15   12 o   19.120   2.2010   14.230   3.2320   24.020   2.9890 -9.792000 4.402000 
1 1 1   55   16    0 o   14.900   4.3650   14.900   4.3650   14.900   4.3650 0.000000 0.000000 
1 1 1   55   16    1 o   21.990   2.1930   24.200   2.2920   19.770   3.7410 4.428000 4.387000 
1 1 1   55   16    2 o   11.550   3.1680   9.9620   4.2310   13.140   4.7150 -3.183000 6.335000 
1 1 1   55   16    3 o   21.230   2.6990   21.120   3.9090   21.350   3.7220 -0.2291000 5.397000 
1 1 1   55   16    4 o   9.6600   2.8310   7.4750   3.5500   11.840   4.4110 -4.370000 5.662000 
1 1 1   55   16    5 o   19.960   2.8320   19.540   3.9030   20.380   4.1040 -0.8404000 5.664000 
1 1 1   55   16    6 o   10.290   3.0590   9.7990   4.2650   10.790   4.3860 -0.9905000 6.118000 
1 1 1   55   16    7 o   14.470   3.0090   10.930   4.4210   18.020   4.0830 -7.083000 6.018000 
1 1 1   55   16    8 o   17.160   4.2750  ?   ?    17.160   4.2750      ?      ? 
1 1 1   55   16    9 o   12.080   4.3500  ?   ?    12.080   4.3500      ?      ? 
1 1 1   55   16   10 o   20.310   3.9330  ?   ?    20.310   3.9330      ?      ? 
1 1 1   55   16   11 o   13.390   4.3120  ?   ?    13.390   4.3120      ?      ? 
1 1 1   56    0    0 o   11.620   3.9500   11.620   3.9500   11.620   3.9500 0.000000 0.000000 
1 1 1   56    0    1 o   8.1640   3.1820   8.1640   3.1820   8.1640   3.1820 0.000000 0.000000 
1 1 1   56    0    2 o   7.7250   3.1120   7.7250   3.1120   7.7250   3.1120 0.000000 0.000000 
1 1 1   56    0    3 o   24.700   1.5870   24.700   1.5870   24.700   1.5870 0.000000 0.000000 
1 1 1   56    0    4 o   10.870   3.2390   10.870   3.2390   10.870   3.2390 0.000000 0.000000 
1 1 1   56    0    5 o   32.380   1.2940   32.380   1.2940   32.380   1.2940 0.000000 0.000000 
1 1 1   56    0    6 o   9.7600   3.3260   9.7600   3.3260   9.7600   3.3260 0.000000 0.000000 
1 1 1   56    0    7 o   15.190   2.5620   15.190   2.5620   15.190   2.5620 0.000000 0.000000 
1 1 1   56    0    8 o   5.4730   2.5820   5.4730   2.5820   5.4730   2.5820 0.000000 0.000000 
1 1 1   56    0    9 o   29.210   1.2560   29.210   1.2560   29.210   1.2560 0.000000 0.000000 
1 1 1   56    0   10 o   10.370   3.1570   10.370   3.1570   10.370   3.1570 0.000000 0.000000 
1 1 1   56    0   11 o   15.370   2.2260   15.370   2.2260   15.370   2.2260 0.000000 0.000000 
1 1 1   56    0   12 o   18.810   1.8580   18.810   1.8580   18.810   1.8580 0.000000 0.000000 
1 1 1   56    0   13 o   10.490   2.9810   10.490   2.9810   10.490   2.9810 0.000000 0.000000 
1 1 1   56    0   14 o   6.9390   2.8810   6.9390   2.8810   6.9390   2.8810 0.000000 0.000000 
1 1 1   56    0   15 o   6.7860   2.8380   6.7860   2.8380   6.7860   2.8380 0.000000 0.000000 
1 1 1   56    0   16 o   11.880   2.7820   11.880   2.7820   11.880   2.7820 0.000000 0.000000 
1 1 1   56    0   17 o   7.2770   2.9730   7.2770   2.9730   7.2770   2.9730 0.000000 0.000000 
1 1 1   56    1    0 f   13.950   2.7700   13.950   2.7700   13.950   2.7700 0.000000 0.000000 
1 1 1   56    1    1 o   11.370   2.2150   10.030   3.2380   12.720   3.0220 -2.694000 4.429000 
1 1 1   56    1    2 o   18.730   1.5390   19.710   2.0540   17.750   2.2920 1.952000 3.077000 
1 1 1   56    1    3 o   25.160   1.1570   24.910   1.6440   25.420   1.6270 -0.5120000 2.313000 
1 1 1   56    1    4 o   10.430   2.3060   11.620   3.1860   9.2440   3.3350 2.371000 4.612000 
1 1 1   56    1    5 o   27.530   1.0270   27.340   1.4650   27.730   1.4400 -0.3969000 2.054000 
1 1 1   56    1    6 o   21.430   1.2810   20.060   1.9240   22.800   1.6910 -2.739000 2.561000 
1 1 1   56    1    7 o   21.460   1.2600   22.350   1.6590   20.570   1.8970 1.781000 2.520000 
1 1 1   56    1    8 o   6.9370   2.0490   6.1270   2.7400   7.7460   3.0470 -1.619000 4.098000 
1 1 1   56    1    9 o   21.950   1.2040   21.100   1.7370   22.800   1.6670 -1.696000 2.407000 
1 1 1   56    1   10 o   10.130   1.8790   6.2170   2.7550   14.050   2.5540 -7.832000 3.757000 
1 1 1   56    1   11 o   18.060   1.4220   18.370   1.9710   17.740   2.0490 0.6338000 2.843000 
1 1 1   56    1   12 o   20.080   1.2210   18.200   1.9010   21.970   1.5330 -3.773000 2.442000 
1 1 1   56    1   13 o   10.460   2.0750   11.480   2.8480   9.4410   3.0180 2.034000 4.149000 
1 1 1   56    1   14 o   23.640   1.0300   24.470   1.4140   22.810   1.4970 1.657000 2.059000 
1 1 1   56    1   15 f   6.8510   2.0190   7.0750   2.8780   6.6270   2.8330 0.4475000 4.039000 
1 1 1   56    1   16 o   8.9030   2.0410   11.160   2.9540   6.6480   2.8180 4.510000 4.082000 
1 1 1   56    1   17 o   11.170   2.0530   12.290   2.8010   10.040   3.0020 2.245000 4.106000 
1 1 1   56    2    0 o   19.030   2.0940   19.030   2.0940   19.030   2.0940 0.000000 0.000000 
1 1 1   56    2    1 o   10.260   2.3200   10.240   3.3040   10.270   3.2580 -0.3099000E-01 4.640000 
1 1 1   56    2    2 o   27.440   1.0160   27.660   1.4060   27.210   1.4670 0.4507000 2.032000 
1 1 1   56    2    3 o   24.660   1.1380   23.870   1.6480   25.450   1.5710 -1.575000 2.276000 
1 1 1   56    2    4 o   19.250   1.5710   15.980   2.6110   22.510   1.7470 -6.536000 3.141000 
1 1 1   56    2    5 o   26.540   1.0730   25.990   1.5150   27.100   1.5200 -1.113000 2.146000 
1 1 1   56    2    6 f   21.830   1.2620   21.400   1.8240   22.250   1.7450 -0.8449000 2.524000 
1 1 1   56    2    7 o   23.420   1.1510   23.860   1.6090   22.970   1.6480 0.8868000 2.303000 
1 1 1   56    2    8 o   6.5290   2.0080   7.2240   2.9870   5.8340   2.6850 1.390000 4.016000 
1 1 1   56    2    9 o   15.730   1.6470   15.110   2.4520   16.340   2.1980 -1.226000 3.293000 
1 1 1   56    2   10 o   8.2310   2.1820   8.4250   3.0820   8.0380   3.0890 0.3874000 4.363000 
1 1 1   56    2   11 f   20.900   1.1700   21.530   1.5930   20.260   1.7130 1.266000 2.339000 
1 1 1   56    2   12 o   17.750   1.3990   19.110   1.7740   16.390   2.1640 2.726000 2.798000 
1 1 1   56    2   13 o   9.8740   2.0610   12.100   2.8100   7.6520   3.0160 4.444000 4.122000 
1 1 1   56    2   14 o   23.710   1.0190   23.330   1.4640   24.090   1.4180 -0.7580000 2.038000 
1 1 1   56    2   15 o   8.3240   2.1350   8.1170   3.0610   8.5310   2.9780 -0.4143000 4.271000 
1 1 1   56    2   16 o   13.760   1.7770   18.260   1.8060   9.2590   3.0610 9.002000 3.554000 
1 1 1   56    2   17 o   20.850   1.3350   22.530   1.5220   19.180   2.1930 3.352000 2.669000 
1 1 1   56    3    0 o   11.440   3.2200   11.440   3.2200   11.440   3.2200 0.000000 0.000000 
1 1 1   56    3    1 o   10.120   2.2100   7.9250   3.1680   12.320   3.0820 -4.392000 4.420000 
1 1 1   56    3    2 o   27.280   1.0370   28.140   1.4410   26.430   1.4910 1.712000 2.073000 
1 1 1   56    3    3 o   18.970   1.4800   18.890   2.0690   19.060   2.1180 -0.1675000 2.961000 
1 1 1   56    3    4 o   7.5420   2.1700   6.1140   2.7870   8.9710   3.3280 -2.857000 4.341000 
1 1 1   56    3    5 o   24.540   1.1580   24.640   1.6560   24.440   1.6180 0.1911000 2.315000 
1 1 1   56    3    6 o   18.690   1.5080   20.650   1.8490   16.730   2.3820 3.919000 3.015000 
1 1 1   56    3    7 o   16.920   1.6400   14.710   2.5710   19.130   2.0380 -4.416000 3.281000 
1 1 1   56    3    8 o   15.250   1.7570   15.690   2.4210   14.810   2.5470 0.8824000 3.514000 
1 1 1   56    3    9 o   10.240   2.1360   12.360   2.8910   8.1140   3.1450 4.246000 4.272000 
1 1 1   56    3   10 o   11.150   2.1790   11.310   3.0970   10.990   3.0650 0.3188000 4.357000 
1 1 1   56    3   11 o   7.7730   2.0100   5.7210   2.6260   9.8260   3.0440 -4.105000 4.020000 
1 1 1   56    3   12 o   17.760   1.3850   18.510   1.9180   17.010   1.9990 1.496000 2.771000 
1 1 1   56    3   13 o   11.710   1.9600   13.220   2.5750   10.200   2.9550 3.019000 3.920000 
1 1 1   56    3   14 o   10.400   2.1020   10.380   2.9570   10.430   2.9900 -0.5358000E-01 4.205000 
1 1 1   56    3   15 o   16.340   1.5140   15.600   2.1590   17.090   2.1240 -1.490000 3.029000 
1 1 1   56    3   16 o   11.990   2.1000   11.010   2.9930   12.980   2.9470 -1.972000 4.200000 
1 1 1   56    3   17 o   17.700   1.5740   17.690   2.2740   17.710   2.1780 -0.2151000E-01 3.149000 
1 1 1   56    4    0 o   31.020   1.2650   31.020   1.2650   31.020   1.2650 0.000000 0.000000 
1 1 1   56    4    1 o   25.420   1.0910   25.040   1.5520   25.790   1.5330 -0.7514000 2.181000 
1 1 1   56    4    2 o   24.470   1.1640   25.210   1.5460   23.730   1.7410 1.480000 2.328000 
1 1 1   56    4    3 o   11.570   2.2510   13.470   3.0140   9.6720   3.3450 3.794000 4.502000 
1 1 1   56    4    4 o   21.790   1.3150   20.630   1.9830   22.940   1.7270 -2.310000 2.630000 
1 1 1   56    4    5 o   21.910   1.2790   21.910   1.7950   21.910   1.8220 0.2954000E-02 2.558000 
1 1 1   56    4    6 o   17.320   1.5980   16.450   2.4000   18.200   2.1100 -1.746000 3.196000 
1 1 1   56    4    7 o   13.380   2.0000   13.750   2.7740   13.010   2.8820 0.7399000 4.000000 
1 1 1   56    4    8 o   8.0370   2.0490   10.380   3.1460   5.6890   2.6260 4.695000 4.098000 
1 1 1   56    4    9 o   12.810   1.9700   16.080   2.3160   9.5340   3.1880 6.542000 3.941000 
1 1 1   56    4   10 f   16.140   1.5340   16.440   2.1020   15.840   2.2360 0.6043000 3.069000 
1 1 1   56    4   11 o   10.290   2.1360   8.6990   3.0780   11.890   2.9620 -3.189000 4.271000 
1 1 1   56    4   12 o   22.570   1.0820   21.660   1.5780   23.480   1.4810 -1.826000 2.164000 
1 1 1   56    4   13 o   10.320   2.0420   12.390   2.7310   8.2620   3.0350 4.125000 4.083000 
1 1 1   56    4   14 o   11.780   2.0560   12.380   2.8750   11.190   2.9400 1.194000 4.112000 
1 1 1   56    4   15 o   7.0430   2.0740   6.1490   2.6970   7.9380   3.1510 -1.789000 4.148000 
1 1 1   56    4   16 o   8.3140   1.9930   4.9480   2.3560   11.680   3.2150 -6.733000 3.986000 
1 1 1   56    4   17 o   13.580   3.1400   15.730   4.4430   11.430   4.4380 4.296000 6.280000 
1 1 1   56    5    0 o   52.230   0.9057   52.230   0.9057   52.230   0.9057 0.000000 0.000000 
1 1 1   56    5    1 o   23.430   1.2050   25.170   1.5910   21.700   1.8100 3.469000 2.410000 
1 1 1   56    5    2 o   17.150   1.6050   18.130   2.1090   16.160   2.4190 1.972000 3.209000 
1 1 1   56    5    3 o   10.170   2.3050   10.750   3.2560   9.5880   3.2640 1.159000 4.610000 
1 1 1   56    5    4 o   29.440   0.9472   28.770   1.3820   30.100   1.2950 -1.332000 1.894000 
1 1 1   56    5    5 o   8.1610   2.1260   10.150   3.1980   6.1720   2.8010 3.977000 4.252000 
1 1 1   56    5    6 o   8.7420   2.2270   7.6730   3.0860   9.8120   3.2110 -2.139000 4.453000 
1 1 1   56    5    7 f   17.940   1.4860   18.990   1.9470   16.890   2.2440 2.097000 2.971000 
1 1 1   56    5    8 o   17.460   1.4810   18.930   1.8980   16.000   2.2740 2.923000 2.962000 
1 1 1   56    5    9 f   8.8970   2.2140   8.4730   3.1210   9.3220   3.1400 -0.8489000 4.427000 
1 1 1   56    5   10 o   17.260   1.4680   18.590   1.9050   15.940   2.2350 2.657000 2.936000 
1 1 1   56    5   11 o   21.850   1.1370   19.750   1.7820   23.950   1.4140 -4.208000 2.275000 
1 1 1   56    5   12 o   16.420   1.4660   15.400   2.2220   17.430   1.9140 -2.031000 2.933000 
1 1 1   56    5   13 o   15.040   1.6210   15.470   2.2380   14.600   2.3450 0.8694000 3.241000 
1 1 1   56    5   14 o   10.790   2.1630   10.670   2.8970   10.910   3.2110 -0.2416000 4.325000 
1 1 1   56    5   15 o   8.2040   2.1770   6.5370   2.9170   9.8720   3.2320 -3.335000 4.354000 
1 1 1   56    5   16 o   20.860   1.3740   21.540   1.8870   20.170   1.9990 1.370000 2.748000 
1 1 1   56    6    0 o   30.860   1.2750   30.860   1.2750   30.860   1.2750 0.000000 0.000000 
1 1 1   56    6    1 o   10.210   2.1900   12.580   3.1020   7.8360   3.0920 4.747000 4.380000 
1 1 1   56    6    2 o   13.990   1.9830   11.290   3.1920   16.690   2.3540 -5.400000 3.966000 
1 1 1   56    6    3 f   15.760   1.9890   21.120   1.8000   10.410   3.5480 10.71000 3.979000 
1 1 1   56    6    4 f   24.840   1.1370   22.970   1.7410   26.700   1.4620 -3.727000 2.273000 
1 1 1   56    6    5 o   7.1170   2.1300   7.8330   3.1600   6.4020   2.8550 1.432000 4.259000 
1 1 1   56    6    6 o   15.210   1.8320   14.100   2.7280   16.320   2.4450 -2.221000 3.663000 
1 1 1   56    6    7 o   13.810   1.9460   10.100   3.2760   17.510   2.1020 -7.412000 3.892000 
1 1 1   56    6    8 o   11.740   2.1000   13.550   2.7450   9.9220   3.1790 3.630000 4.200000 
1 1 1   56    6    9 o   8.8640   2.2320   8.7110   3.1660   9.0170   3.1470 -0.3058000 4.464000 
1 1 1   56    6   10 o   17.110   1.5010   14.700   2.4030   19.520   1.8000 -4.817000 3.003000 
1 1 1   56    6   11 o   27.190   0.9008   25.390   1.3490   28.990   1.1940 -3.598000 1.802000 
1 1 1   56    6   12 o   6.4630   1.9850   5.1830   2.4320   7.7420   3.1360 -2.559000 3.969000 
1 1 1   56    6   13 o   9.5350   2.0490   11.990   2.7920   7.0800   3.0000 4.909000 4.098000 
1 1 1   56    6   14 o   18.090   1.5760   18.690   2.1580   17.490   2.2970 1.197000 3.151000 
1 1 1   56    6   15 o   8.0910   2.2530   8.3900   3.1730   7.7930   3.2000 0.5972000 4.506000 
1 1 1   56    6   16 o   18.250   1.4880   18.960   2.0360   17.540   2.1690 1.428000 2.975000 
1 1 1   56    7    0 o   6.7380   2.9440   6.7380   2.9440   6.7380   2.9440 0.000000 0.000000 
1 1 1   56    7    1 o   18.220   1.4800   18.400   2.0530   18.040   2.1330 0.3604000 2.961000 
1 1 1   56    7    2 o   8.8310   2.1120   6.3100   2.8180   11.350   3.1480 -5.041000 4.225000 
1 1 1   56    7    3 o   6.2200   1.9800   5.7900   2.6860   6.6500   2.9110 -0.8601000 3.961000 
1 1 1   56    7    4 o   17.200   1.5880   17.110   2.2170   17.280   2.2750 -0.1693000 3.177000 
1 1 1   56    7    5 o   11.030   2.2590   10.440   3.2250   11.620   3.1640 -1.186000 4.518000 
1 1 1   56    7    6 o   25.390   1.0890   27.570   1.4180   23.200   1.6540 4.370000 2.178000 
1 1 1   56    7    7 o   27.010   0.9826   27.580   1.3220   26.450   1.4540 1.134000 1.965000 
1 1 1   56    7    8 o   10.320   2.1760   8.9230   3.1710   11.720   2.9800 -2.798000 4.351000 
1 1 1   56    7    9 o   24.830   1.0300   26.510   1.3270   23.140   1.5760 3.363000 2.061000 
1 1 1   56    7   10 o   21.060   1.3350   20.820   1.7500   21.300   2.0170 -0.4796000 2.671000 
1 1 1   56    7   11 o   27.800   0.9872   27.760   1.2510   27.830   1.5280 -0.7766000E-01 1.974000 
1 1 1   56    7   12 o   7.7250   2.1130   5.5580   2.6290   9.8920   3.3080 -4.334000 4.225000 
1 1 1   56    7   13 o   9.5820   2.2820   10.040   3.2650   9.1190   3.1900 0.9248000 4.565000 
1 1 1   56    7   14 o   20.170   1.3500   18.660   2.0210   21.680   1.7910 -3.020000 2.700000 
1 1 1   56    7   15 f   23.970   1.1680   24.750   1.6060   23.190   1.6980 1.567000 2.337000 
1 1 1   56    8    0 o   6.9060   2.9210   6.9060   2.9210   6.9060   2.9210 0.000000 0.000000 
1 1 1   56    8    1 o   6.6100   2.0330   6.0990   2.7530   7.1210   2.9930 -1.021000 4.067000 
1 1 1   56    8    2 o   13.980   1.9850   12.670   2.9510   15.280   2.6550 -2.609000 3.969000 
1 1 1   56    8    3 o   17.030   1.6130   16.740   2.3300   17.330   2.2310 -0.5871000 3.226000 
1 1 1   56    8    4 o   9.9440   2.2580   10.890   3.2080   8.9990   3.1800 1.890000 4.517000 
1 1 1   56    8    5 o   9.4050   2.2610   9.5000   3.2080   9.3110   3.1880 0.1888000 4.522000 
1 1 1   56    8    6 o   23.070   1.1500   22.340   1.6940   23.810   1.5550 -1.468000 2.300000 
1 1 1   56    8    7 o   16.460   1.7120   15.730   2.3430   17.190   2.4970 -1.454000 3.424000 
1 1 1   56    8    8 o   9.1290   2.2770   9.1660   3.1340   9.0920   3.3050 0.7440000E-01 4.555000 
1 1 1   56    8    9 o   18.350   1.5970   17.760   2.3490   18.940   2.1630 -1.183000 3.193000 
1 1 1   56    8   10 o   11.230   2.2640   12.100   3.1020   10.370   3.2990 1.729000 4.528000 
1 1 1   56    8   11 o   19.820   1.4440   18.600   2.1250   21.030   1.9570 -2.428000 2.889000 
1 1 1   56    8   12 o   8.7800   2.2800   9.3450   3.2510   8.2150   3.1990 1.129000 4.561000 
1 1 1   56    8   13 o   19.310   1.5290   16.710   2.4420   21.910   1.8420 -5.201000 3.058000 
1 1 1   56    8   14 o   10.450   2.2920   8.9190   3.3080   11.980   3.1740 -3.061000 4.584000 
1 1 1   56    8   15 f   22.810   1.2820   24.830   1.7840   20.780   1.8420 4.051000 2.564000 
1 1 1   56    9    0 o   7.2740   3.0320   7.2740   3.0320   7.2740   3.0320 0.000000 0.000000 
1 1 1   56    9    1 o   26.930   0.9873   26.410   1.4010   27.450   1.3910 -1.039000 1.975000 
1 1 1   56    9    2 o   20.220   1.2870   20.280   1.8040   20.150   1.8370 0.1295000 2.575000 
1 1 1   56    9    3 o   28.440   1.0210   28.200   1.3890   28.680   1.4980 -0.4806000 2.043000 
1 1 1   56    9    4 o   11.680   2.2090   9.9900   3.2080   13.370   3.0390 -3.380000 4.419000 
1 1 1   56    9    5 o   10.450   2.4110   10.190   3.3610   10.710   3.4580 -0.5175000 4.822000 
1 1 1   56    9    6 o   26.050   1.1700   26.300   1.6300   25.790   1.6800 0.5169000 2.341000 
1 1 1   56    9    7 o   8.0290   2.1210   5.1870   2.5020   10.870   3.4260 -5.685000 4.242000 
1 1 1   56    9    8 o   11.440   2.3220   12.040   3.2220   10.850   3.3430 1.191000 4.643000 
1 1 1   56    9    9 o   11.010   2.0290   6.9590   3.0050   15.060   2.7260 -8.102000 4.057000 
1 1 1   56    9   10 o   9.3480   2.3490   8.8660   3.3160   9.8300   3.3280 -0.9636000 4.698000 
1 1 1   56    9   11 o   22.870   1.2310   22.270   1.7480   23.480   1.7340 -1.207000 2.462000 
1 1 1   56    9   12 f   11.740   2.1810   9.8600   3.3030   13.620   2.8480 -3.763000 4.361000 
1 1 1   56    9   13 o   14.720   2.1000   15.950   2.9460   13.500   2.9920 2.444000 4.199000 
1 1 1   56    9   14 o   23.890   1.2710   27.180   1.6810   20.600   1.9070 6.582000 2.542000 
1 1 1   56   10    0 o   9.9540   3.7510   9.9540   3.7510   9.9540   3.7510 0.000000 0.000000 
1 1 1   56   10    1 o   29.960   1.3470   28.210   2.0950   31.720   1.6930 -3.512000 2.694000 
1 1 1   56   10    2 o   9.5610   2.7050   9.7160   3.8210   9.4060   3.8310 0.3100000 5.411000 
1 1 1   56   10    3 o   38.240   0.9885   38.160   1.1780   38.320   1.5870 -0.1602000 1.977000 
1 1 1   56   10    4 o   6.7550   2.1830   6.6690   3.0010   6.8420   3.1720 -0.1737000 4.367000 
1 1 1   56   10    5 o   13.220   2.4220   10.570   3.4090   15.880   3.4430 -5.305000 4.845000 
1 1 1   56   10    6 o   13.920   2.3610   12.570   3.2100   15.260   3.4630 -2.694000 4.722000 
1 1 1   56   10    7 o   11.300   2.4870   12.170   3.2870   10.430   3.7340 1.748000 4.975000 
1 1 1   56   10    8 o   12.560   2.4230   12.950   3.0320   12.160   3.7810 0.7935000 4.846000 
1 1 1   56   10    9 o   9.3530   2.3820   10.550   3.3070   8.1530   3.4290 2.399000 4.764000 
1 1 1   56   10   10 o   10.380   2.3210   13.370   3.2620   7.3900   3.3010 5.977000 4.641000 
1 1 1   56   10   11 o   20.720   1.6710   22.080   2.1140   19.360   2.5890 2.725000 3.342000 
1 1 1   56   10   12 o   9.1080   2.4250   7.4090   3.2060   10.810   3.6390 -3.398000 4.850000 
1 1 1   56   10   13 f   10.620   2.7930   8.5340   3.4700   12.710   4.3780 -4.181000 5.586000 
1 1 1   56   11    0 o   9.9150   3.8310   9.9150   3.8310   9.9150   3.8310 0.000000 0.000000 
1 1 1   56   11    1 o   11.300   2.7260   10.830   3.8780   11.780   3.8330 -0.9496000 5.453000 
1 1 1   56   11    2 o   11.850   2.3890   15.910   3.3150   7.7860   3.4400 8.119000 4.777000 
1 1 1   56   11    3 o   43.590   0.9990   45.660   1.3870   41.520   1.4380 4.140000 1.998000 
1 1 1   56   11    4 o   12.600   2.6590   11.400   3.8860   13.790   3.6310 -2.388000 5.318000 
1 1 1   56   11    5 o   8.3170   2.4060   5.8290   2.8150   10.800   3.9020 -4.974000 4.811000 
1 1 1   56   11    6 o   9.2960   2.6390   10.050   3.8280   8.5440   3.6340 1.505000 5.278000 
1 1 1   56   11    7 o   9.9540   2.7500   8.8560   3.9620   11.050   3.8160 -2.196000 5.501000 
1 1 1   56   11    8 o   25.250   1.9960   26.630   3.2180   23.870   2.3630 2.765000 3.992000 
1 1 1   56   11    9 o   11.050   2.9820   12.250   4.4030   9.8480   4.0230 2.400000 5.964000 
1 1 1   56   11   10 o   18.770   2.9330   17.990   4.3480   19.550   3.9370 -1.554000 5.866000 
1 1 1   56   11   11 f   11.860   2.9440   14.150   4.3170   9.5730   4.0040 4.572000 5.888000 
1 1 1   56   11   12 o   10.510   3.0300   10.320   4.3660   10.690   4.2010 -0.3620000 6.059000 
1 1 1   56   12    0 o   9.4380   3.7120   9.4380   3.7120   9.4380   3.7120 0.000000 0.000000 
1 1 1   56   12    1 o   16.920   2.6300   15.300   3.5750   18.530   3.8570 -3.230000 5.259000 
1 1 1   56   12    2 o   9.4770   2.8350   7.5620   3.6260   11.390   4.3600 -3.830000 5.670000 
1 1 1   56   12    3 o   22.760   2.4660   18.730   3.9370   26.790   2.9710 -8.057000 4.932000 
1 1 1   56   12    4 o   16.030   3.0290   18.010   4.1230   14.040   4.4400 3.968000 6.059000 
1 1 1   56   12    5 o   13.950   3.2750   14.500   4.7680   13.400   4.4900 1.101000 6.549000 
1 1 1   56   12    6 o   10.450   3.0230   8.8190   3.9530   12.080   4.5740 -3.257000 6.045000 
1 1 1   56   12    7 o   13.710   3.1720   12.140   4.7420   15.280   4.2130 -3.134000 6.344000 
1 1 1   56   12    8 o   14.500   2.9790   18.170   4.1030   10.830   4.3200 7.349000 5.958000 
1 1 1   56   12    9 o   25.190   2.1040   27.210   3.0260   23.170   2.9250 4.039000 4.209000 
1 1 1   56   12   10 o   23.220   2.2700   23.880   2.9660   22.560   3.4370 1.319000 4.540000 
1 1 1   56   12   11 o   9.7720   2.8420   8.0420   3.7670   11.500   4.2560 -3.459000 5.684000 
1 1 1   56   13    6 o   17.960   4.3460  ?   ?    17.960   4.3460      ?      ? 
1 1 1   56   13    7 o   10.650   4.2100  ?   ?    10.650   4.2100      ?      ? 
1 1 1   56   13    8 o   6.7880   3.2970  ?   ?    6.7880   3.2970      ?      ? 
1 1 1   56   13    9 o   19.240   3.5990  ?   ?    19.240   3.5990      ?      ? 
1 1 1   57    0    0 o   10.770   4.4610   10.770   4.4610   10.770   4.4610 0.000000 0.000000 
1 1 1   57    0    1 o   25.880   2.0630   25.880   2.0630   25.880   2.0630 0.000000 0.000000 
1 1 1   57    0    2 o   8.1270   3.4680   8.1270   3.4680   8.1270   3.4680 0.000000 0.000000 
1 1 1   57    0    3 o   7.4430   3.3780   7.4430   3.3780   7.4430   3.3780 0.000000 0.000000 
1 1 1   57    0    4 o   12.100   3.7780   12.100   3.7780   12.100   3.7780 0.000000 0.000000 
1 1 1   57    0    5 f   19.240   2.7470   19.240   2.7470   19.240   2.7470 0.000000 0.000000 
1 1 1   57    0    6 o   10.480   3.9240   10.480   3.9240   10.480   3.9240 0.000000 0.000000 
1 1 1   57    0    7 o   8.3290   3.5540   8.3290   3.5540   8.3290   3.5540 0.000000 0.000000 
1 1 1   57    0    8 o   19.490   2.8770   19.490   2.8770   19.490   2.8770 0.000000 0.000000 
1 1 1   57    0    9 o   9.9140   4.0810   9.9140   4.0810   9.9140   4.0810 0.000000 0.000000 
1 1 1   57    0   10 o   8.7800   3.9360   8.7800   3.9360   8.7800   3.9360 0.000000 0.000000 
1 1 1   57    0   11 o   8.2910   3.7580   8.2910   3.7580   8.2910   3.7580 0.000000 0.000000 
1 1 1   57    0   12 o   7.6410   3.5890   7.6410   3.5890   7.6410   3.5890 0.000000 0.000000 
1 1 1   57    1    0 o   7.6180   3.3700   7.6180   3.3700   7.6180   3.3700 0.000000 0.000000 
1 1 1   57    1    1 o   29.380   1.3170   29.870   1.7820   28.890   1.9380 0.9802000 2.633000 
1 1 1   57    1    2 o   12.800   2.5950   15.470   3.5070   10.130   3.8250 5.344000 5.189000 
1 1 1   57    1    3 o   9.1320   2.6030   10.130   3.8370   8.1290   3.5190 2.006000 5.207000 
1 1 1   57    1    4 o   10.900   2.7270   10.380   3.8370   11.420   3.8770 -1.038000 5.455000 
1 1 1   57    1    5 o   17.020   2.3010   15.280   3.6650   18.770   2.7840 -3.485000 4.602000 
1 1 1   57    1    6 o   9.3090   2.6100   8.7900   3.6290   9.8280   3.7530 -1.037000 5.221000 
1 1 1   57    1    7 o   8.6870   2.4650   6.5830   3.0960   10.790   3.8370 -4.208000 4.931000 
1 1 1   57    1    8 o   21.430   1.6730   21.630   2.3580   21.230   2.3740 0.4024000 3.346000 
1 1 1   57    1    9 o   11.130   3.0630   11.570   4.3660   10.680   4.2980 0.8948000 6.127000 
1 1 1   57    1   10 o   9.3370   2.8020   10.140   4.1350   8.5310   3.7830 1.610000 5.605000 
1 1 1   57    1   11 o   11.100   3.0730   9.6850   4.1900   12.520   4.4980 -2.836000 6.147000 
1 1 1   57    1   12 o   15.300   2.9620   15.770   4.1330   14.830   4.2450 0.9387000 5.924000 
1 1 1   57    2    0 o   9.6390   3.7500   9.6390   3.7500   9.6390   3.7500 0.000000 0.000000 
1 1 1   57    2    1 o   24.730   1.5480   25.190   2.2360   24.280   2.1410 0.9108000 3.096000 
1 1 1   57    2    2 o   15.790   2.4650   16.190   3.3910   15.380   3.5790 0.8142000 4.930000 
1 1 1   57    2    3 o   6.5270   2.1830   6.4610   3.0670   6.5930   3.1060 -0.1312000 4.365000 
1 1 1   57    2    4 o   10.890   2.7250   10.070   3.8450   11.710   3.8620 -1.634000 5.450000 
1 1 1   57    2    5 o   11.740   2.7420   11.920   3.7830   11.560   3.9710 0.3615000 5.484000 
1 1 1   57    2    6 o   10.950   2.7170   11.600   3.8630   10.310   3.8220 1.293000 5.435000 
1 1 1   57    2    7 o   9.6810   2.6620   9.7630   3.7660   9.5990   3.7640 0.1640000 5.324000 
1 1 1   57    2    8 o   27.060   1.9070   27.230   2.7100   26.900   2.6830 0.3299000 3.813000 
1 1 1   57    2    9 o   15.810   3.0640   15.810   4.4310   15.800   4.2340 0.1268000E-01 6.128000 
1 1 1   57    2   10 o   11.110   2.9850   9.9900   4.1270   12.220   4.3130 -2.232000 5.970000 
1 1 1   57    2   11 o   15.270   2.8360   10.290   4.2710   20.240   3.7310 -9.956000 5.671000 
1 1 1   57    2   12 o   11.690   2.9610   14.370   4.4760   9.0190   3.8790 5.353000 5.923000 
1 1 1   57    3    0 o   7.7630   3.4520   7.7630   3.4520   7.7630   3.4520 0.000000 0.000000 
1 1 1   57    3    1 o   17.960   2.1910   17.320   3.2240   18.600   2.9670 -1.287000 4.382000 
1 1 1   57    3    2 o   16.150   2.3540   15.630   3.3730   16.670   3.2840 -1.035000 4.708000 
1 1 1   57    3    3 o   10.280   2.7140   11.790   3.9800   8.7660   3.6900 3.027000 5.427000 
1 1 1   57    3    4 o   14.320   2.4350   11.130   3.8250   17.510   3.0160 -6.375000 4.871000 
1 1 1   57    3    5 o   14.690   2.4240   11.300   3.8360   18.080   2.9640 -6.778000 4.848000 
1 1 1   57    3    6 o   10.530   2.7400   10.960   3.9090   10.100   3.8400 0.8658000 5.480000 
1 1 1   57    3    7 o   17.540   2.6660   16.070   4.4980   19.020   2.8640 -2.955000 5.332000 
1 1 1   57    3    8 o   34.450   1.6990   37.110   2.2500   31.790   2.5460 5.318000 3.398000 
1 1 1   57    3    9 o   20.890   2.4150   19.670   3.6600   22.100   3.1500 -2.427000 4.829000 
1 1 1   57    3   10 o   14.210   3.2390   14.600   4.6040   13.810   4.5570 0.7842000 6.478000 
1 1 1   57    3   11 o   11.450   3.0550   12.370   4.4460   10.520   4.1910 1.842000 6.110000 
1 1 1   57    3   12 o   9.6170   2.8580   8.1580   3.7720   11.080   4.2940 -2.918000 5.715000 
1 1 1   57    4    0 o   20.650   2.6890   20.650   2.6890   20.650   2.6890 0.000000 0.000000 
1 1 1   57    4    1 o   21.790   1.7500   21.680   2.4830   21.900   2.4680 -0.2157000 3.500000 
1 1 1   57    4    2 o   19.840   1.9850   20.390   2.6950   19.290   2.9150 1.107000 3.970000 
1 1 1   57    4    3 o   17.370   2.3080   16.290   3.3760   18.440   3.1460 -2.151000 4.615000 
1 1 1   57    4    4 o   24.190   1.6330   22.490   2.4520   25.890   2.1570 -3.401000 3.265000 
1 1 1   57    4    5 o   11.830   3.0380   12.600   4.7170   11.050   3.8310 1.547000 6.077000 
1 1 1   57    4    6 o   9.6300   2.8920   7.5870   3.5930   11.670   4.5330 -4.087000 5.784000 
1 1 1   57    4    7 o   28.630   2.0100   27.170   3.1580   30.090   2.4880 -2.923000 4.021000 
1 1 1   57    4    8 o   28.440   1.8470   26.450   2.7870   30.430   2.4240 -3.979000 3.694000 
1 1 1   57    4    9 o   11.780   2.9820   15.040   4.5760   8.5210   3.8250 6.515000 5.964000 
1 1 1   57    4   10 f   20.450   2.5310   16.950   4.0670   23.950   3.0130 -6.997000 5.061000 
1 1 1   57    4   11 o   10.850   3.0670   10.110   4.3240   11.590   4.3500 -1.482000 6.134000 
1 1 1   57    4   12 o   11.050   2.9230   13.460   4.3820   8.6390   3.8690 4.823000 5.846000 
1 1 1   57    5    0 o   29.850   1.9110   29.850   1.9110   29.850   1.9110 0.000000 0.000000 
1 1 1   57    5    1 o   19.020   2.0600   17.840   3.1130   20.200   2.6990 -2.359000 4.120000 
1 1 1   57    5    2 o   13.970   2.4810   10.460   3.7890   17.490   3.2040 -7.029000 4.962000 
1 1 1   57    5    3 o   10.250   2.9950   9.6940   4.1570   10.800   4.3130 -1.106000 5.990000 
1 1 1   57    5    4 o   23.710   2.4740   27.170   3.0660   20.250   3.8850 6.927000 4.949000 
1 1 1   57    5    5 o   12.410   3.1610   14.040   4.5610   10.780   4.3780 3.259000 6.322000 
1 1 1   57    5    6 o   13.850   3.0190   18.380   4.4610   9.3210   4.0670 9.056000 6.037000 
1 1 1   57    5    7 o   29.520   1.8960   28.390   2.7410   30.640   2.6200 -2.245000 3.791000 
1 1 1   57    5    8 f   22.040   2.3510   22.650   3.3470   21.430   3.3020 1.224000 4.702000 
1 1 1   57    5    9 o   12.440   3.0290   15.040   4.3710   9.8360   4.1950 5.203000 6.058000 
1 1 1   57    5   10 o   15.360   2.9570   12.790   4.4630   17.940   3.8810 -5.154000 5.914000 
1 1 1   57    5   11 o   17.930   2.9200   17.120   4.1420   18.740   4.1170 -1.620000 5.840000 
1 1 1   57    6    1 o   23.890   3.1000  ?   ?    23.890   3.1000      ?      ? 
1 1 1   57    6    2 o   14.880   3.2700   14.260   4.6470   15.500   4.6020 -1.242000 6.540000 
1 1 1   57    6    3 o   12.220   3.0790   14.890   4.5930   9.5430   4.1030 5.352000 6.159000 
1 1 1   57    6    4 o   31.710   1.7060   31.880   2.4080   31.550   2.4160 0.3317000 3.412000 
1 1 1   57    6    5 o   14.860   3.2500   12.450   4.6910   17.280   4.4980 -4.822000 6.499000 
1 1 1   57    6    6 o   13.280   3.2100   13.290   4.5720   13.260   4.5070 0.2924000E-01 6.420000 
1 1 1   57    6    7 o   9.4040   2.9010   9.5300   4.1460   9.2780   4.0600 0.2528000 5.803000 
1 1 1   57    6    8 o   14.970   3.1200   16.130   4.4150   13.810   4.4090 2.326000 6.240000 
1 1 1   57    6    9 o   9.0850   2.7790   10.240   4.1820   7.9350   3.6610 2.302000 5.558000 
1 1 1   57    6   10 o   9.7500   2.8960   8.8420   3.9290   10.660   4.2550 -1.816000 5.791000 
1 1 1   57    7    5 o   11.400   4.4760  ?   ?    11.400   4.4760      ?      ? 
1 1 1   57    7    6 o   13.270   4.5980  ?   ?    13.270   4.5980      ?      ? 
1 1 1   57    7    7 o   11.440   4.3420  ?   ?    11.440   4.3420      ?      ? 
1 1 1   57    7    8 o   16.450   4.3680  ?   ?    16.450   4.3680      ?      ? 
1 1 1   57    7    9 o   12.590   4.3240  ?   ?    12.590   4.3240      ?      ? 
1 1 1   57    7   10 o   7.9660   3.7200  ?   ?    7.9660   3.7200      ?      ? 
#END OF REFLECTIONS
